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; 3.99 A increased from 3.75 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 2.7-4.1 1789=99, 2.1/1936=66...(17) Violated in 1 structures by 0.01 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 14 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.4-3.5 3.6=100 HA GLU 113 - H GLU 367 far 10 96 10 - 4.4-17.1 HA ARG 48 - H GLU 367 far 4 73 5 - 4.4-21.4 HA LEU 62 - H GLU 67 far 0 60 0 - 5.4-7.8 HA GLU 113 - H GLU 67 far 0 96 0 - 6.8-13.1 HD3 PRO 112 - H GLU 67 far 0 100 0 - 7.8-10.3 HD3 PRO 112 - H GLU 367 far 0 100 0 - 8.5-17.9 HA LEU 62 - H GLU 367 far 0 60 0 - 8.5-14.3 HD3 PRO 58 - H GLU 367 far 0 100 0 - 9.0-19.2 HA GLU 81 - H GLU 367 far 0 76 0 - 9.1-17.2 HA ARG 48 - H GLU 67 far 0 73 0 - 9.2-10.5 HA LYS 80 - H GLU 67 far 0 83 0 - 9.2-10.2 HA GLU 81 - H GLU 67 far 0 76 0 - 9.5-11.0 HA ARG 66 - H GLU 367 far 0 97 0 - 9.8-16.5 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 3.0-3.5 3.5=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 3 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.7-2.9 3.0=100 HA PRO 109 - H VAL 104 far 0 72 0 - 9.5-11.7 HA ALA 95 - H VAL 404 far 0 66 0 - 9.7-20.3 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 3 assignments used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.5-3.6 3.6=100 HB2 SER 79 - H ALA 342 far 0 63 0 - 7.7-33.9 HA SER 79 - H ALA 342 far 0 63 0 - 8.2-34.4 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 = 0.89: H ARG 44 + H ALA 43 OK 89 92 100 97 2.3-2.8 123=77, 716/2.9=60...(8) 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 4 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.7-3.0 124=91, 4.6/710=40...(12) H GLN 64 - H GLU 354 far 0 81 0 - 8.6-20.2 H LEU 62 - H GLU 54 far 0 81 0 - 9.1-13.8 H LEU 62 - H GLU 354 far 0 81 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.98: H ALA 43 + H ARG 44 OK 98 99 100 99 2.3-2.8 121=91, 2.9/722=57...(8) H ALA 42 - H ARG 44 poor 18 97 23 83 3.9-4.4 579=42, 3.6/128=41...(5) HE21 GLN 71 - H ARG 44 far 0 100 0 - 7.7-11.0 HE21 GLN 71 - H ARG 344 far 0 100 0 - 9.5-31.7 H GLU 85 - H ARG 344 far 0 99 0 - 10.0-26.8 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 = 0.97: H ARG 44 + H LEU 45 OK 97 98 100 99 2.7-3.0 122=78, 715/4.6=38...(12) 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 1 assignment used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.4-2.9 126=98, 665/685=52...(13) 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 = 0.99: H LEU 45 + H ARG 46 OK 99 100 100 99 2.4-2.9 125=86, 685/665=48...(13) Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.70 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.88: H ARG 44 + H ARG 46 OK 88 92 100 96 3.9-4.7 4.6/126=61, 3.0/663=55...(7) 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 4 assignments used, quality = 0.85: HA GLU 41 + H ARG 44 OK 85 99 100 86 3.0-3.6 130/124=40, 3.6/579=39...(5) HA ALA 95 - H GLU 54 far 0 53 0 - 7.4-9.2 HA LEU 87 - H ARG 44 far 0 78 0 - 8.8-10.8 HB2 SER 79 - H ARG 344 far 0 63 0 - 9.8-31.0 Violated in 0 structures by 0.00 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.92 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.86: HA GLU 41 + H ALA 43 OK 86 92 100 94 3.9-4.7 160/121=75, 5.0/698=64 Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.72 A increased from 4.44 A): 1 out of 4 assignments used, quality = 0.70: HA GLU 41 + H LEU 45 OK 70 100 100 70 3.5-4.7 160/124=70 HB2 SER 79 - H LEU 345 far 0 76 0 - 8.1-32.9 HA SER 79 - H LEU 345 far 0 76 0 - 8.6-33.2 HA LEU 87 - H LEU 45 far 0 65 0 - 9.4-11.2 Violated in 1 structures by 0.00 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 3.2-3.8 4.6=82, 2.4/674=81...(9) 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 99 2.4-2.7 136=91, 4.2/674=44...(7) H ARG 74 - H PHE 47 far 0 63 0 - 9.8-11.3 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 2.9=100 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.80: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.6 3.6=100 HA ALA 42 - H ARG 44 poor 16 80 20 - 4.2-4.8 HA LEU 96 - H GLU 54 far 2 95 3 - 4.1-7.3 HA LEU 68 - H ARG 44 far 0 72 0 - 6.8-7.7 HA2 GLY 39 - H ARG 44 far 0 78 0 - 7.2-7.7 HA LEU 96 - H GLU 354 far 0 95 0 - 9.2-12.4 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 2 assignments used, quality = 0.95: H CYS 49 + H ARG 48 OK 95 96 100 99 2.1-2.7 138=96, 762/3.2=48...(4) H LEU 84 - H ARG 348 far 0 99 0 - 9.9-27.8 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 2 assignments used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.4-2.7 132=99, 674/4.2=46...(7) HE21 GLN 64 - H ARG 348 far 0 100 0 - 8.8-23.5 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 2 assignments used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 1.9-2.9 4.4=100 QD PHE 47 - H ARG 348 far 0 99 0 - 9.6-24.6 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 = 0.93: H ARG 48 + H CYS 49 OK 93 100 100 93 2.1-2.7 135=77, 3.2/762=44...(4) 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 6 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.1-2.4 141=100, 4.4/761=32...(9) HE22 GLN 64 - H CYS 349 far 0 78 0 - 6.0-23.6 QD PHE 92 - H CYS 349 far 0 71 0 - 8.4-16.8 HE22 GLN 59 - H CYS 349 far 0 81 0 - 8.7-15.9 QD PHE 92 - H CYS 49 far 0 71 0 - 9.4-10.9 HE22 GLN 64 - H CYS 49 far 0 78 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.67 A increased from 4.15 A): 1 out of 6 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.4-4.6 4.6=100 H ALA 63 - H PHE 350 far 7 100 8 - 4.9-17.4 H THR 56 - H PHE 350 far 0 99 0 - 8.8-19.2 H ALA 63 - H PHE 50 far 0 100 0 - 9.0-11.2 H GLU 90 - H PHE 350 far 0 76 0 - 9.8-23.7 H GLU 90 - H PHE 50 far 0 76 0 - 9.9-12.2 Violated in 0 structures by 0.00 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 2.1-2.4 139=98, 761/4.4=31...(9) 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 5 assignments used, quality = 1.00: QD PHE 50 + H HIS 51 OK 97 97 100 100 1.7-3.4 75=92, 81/796=71...(8) HD2 HIS 51 + H HIS 51 OK 87 100 93 95 2.6-5.0 320=71, 4.0/782=49...(5) QE PHE 92 - H HIS 51 far 0 92 0 - 5.9-10.1 QE PHE 92 - H HIS 351 far 0 92 0 - 6.7-12.2 QD PHE 50 - H HIS 351 far 0 97 0 - 8.6-17.6 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.75 A increased from 4.23 A): 1 out of 8 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.4-4.6 4.6=100 HE22 GLN 59 - H HIS 351 far 2 81 3 - 5.3-12.3 HE22 GLN 64 - H HIS 351 far 0 78 0 - 5.4-20.4 QD PHE 92 - H HIS 51 far 0 71 0 - 5.6-9.5 HE22 GLN 64 - H HIS 51 far 0 78 0 - 6.0-9.3 QD PHE 92 - H HIS 351 far 0 71 0 - 6.3-14.1 HZ PHE 92 - H HIS 51 far 0 100 0 - 8.1-12.2 HZ PHE 92 - H HIS 351 far 0 100 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.7-2.9 3.0=100 HA HIS 51 - H HIS 351 far 0 100 0 - 9.0-19.7 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 2.7-3.3 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 2 assignments used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.8-2.9 3.0=100 HA ASP 120 - H CYS 349 far 0 65 0 - 9.9-22.8 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 2 assignments used, quality = 0.00: HB2 SER 111 - H ARG 348 far 0 100 0 - 7.1-21.4 HA ALA 61 - H ARG 48 far 0 99 0 - 9.1-10.9 Violated in 20 structures by 5.02 A. Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 3.7-4.6 4.6=100 H ALA 63 - H TYR 352 far 7 100 8 - 4.5-14.7 H THR 56 - H TYR 352 far 0 95 0 - 5.9-12.2 H THR 56 - H TYR 52 far 0 95 0 - 6.2-8.6 H ALA 63 - H TYR 52 far 0 100 0 - 8.6-11.0 H HIS 51 - H TYR 352 far 0 100 0 - 9.7-17.9 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 2 assignments used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 3.2-3.8 2.1/791=90, 62=81...(7) QD TYR 52 - H TYR 352 far 0 92 0 - 5.2-10.2 Violated in 0 structures by 0.00 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 1.4-3.2 61=98, 3.7/2073=71...(7) QD TYR 52 - H GLU 353 far 7 99 8 - 3.4-9.4 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 2 assignments used, quality = 0.80: HA HIS 51 + H TYR 52 OK 80 100 100 80 2.1-2.3 3.6=70, 1718/1727=27, 4.6/152=8 HA HIS 51 - H TYR 352 far 0 100 0 - 8.5-16.7 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 5 assignments used, quality = 0.95: QD PHE 50 + H TYR 52 OK 86 92 95 99 3.1-5.4 278/1727=67, 75/4.6=54...(8) HD2 HIS 51 + H TYR 52 OK 61 100 70 87 2.2-5.6 4.6/151=66, 320/4.6=52 QE PHE 92 - H TYR 52 far 5 97 5 - 3.4-8.0 QE PHE 92 - H TYR 352 far 2 97 3 - 4.2-12.1 QD PHE 50 - H TYR 352 far 0 92 0 - 7.5-15.0 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 4 assignments used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 1.8-2.7 154=96, 1707/2.9=65...(7) H THR 56 - H ALA 355 far 0 100 0 - 5.8-9.5 H HIS 51 - H ALA 355 far 0 100 0 - 6.9-16.4 H HIS 51 - H ALA 55 far 0 100 0 - 9.9-12.7 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 4 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 1.8-2.7 153=100, 2.9/1707=66...(7) H ALA 55 - H THR 356 far 0 100 0 - 5.8-9.5 H ASP 120 - H THR 356 far 0 97 0 - 6.2-17.4 H ASP 120 - H THR 56 far 0 97 0 - 9.3-13.8 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 6 assignments used, quality = 1.00: HB THR 56 + H THR 56 OK 94 97 100 97 2.1-2.7 110/3.0=57, 2.1/818=44...(11) HA ALA 55 + H THR 56 OK 92 100 100 92 3.1-3.5 3.6=61, 2.1/1707=50...(6) HA THR 56 + H THR 56 OK 65 65 100 100 2.8-2.9 3.0=100 HB THR 56 - H THR 356 far 0 97 0 - 5.0-11.2 HA ALA 55 - H THR 356 far 0 100 0 - 5.4-11.1 HA THR 56 - H THR 356 far 0 65 0 - 5.6-11.3 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 9 assignments used, quality = 0.92: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.9 3.0=100 HA GLU 53 + H ALA 55 OK 29 60 60 80 3.4-4.7 3.0/810=33, 721/4.6=26...(7) HB THR 56 - H ALA 55 far 6 63 10 - 3.8-4.6 HA ALA 55 - H ALA 355 far 2 89 3 - 3.2-12.1 HA THR 56 - H ALA 55 far 0 98 0 - 4.5-5.2 HA THR 56 - H ALA 355 far 0 98 0 - 4.6-11.5 HB THR 56 - H ALA 355 far 0 63 0 - 5.4-11.0 HA GLU 53 - H ALA 355 far 0 60 0 - 6.1-11.1 HA ALA 117 - H ALA 355 far 0 81 0 - 8.9-21.3 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 2 out of 2 assignments used, quality = 0.94: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-2.8 3.0=100 HA3 GLY 57 + H GLY 357 OK 22 92 45 54 2.7-11.6 2127=14, 950/3.0=13...(10) Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 5.09 A increased from 4.79 A): 2 out of 4 assignments used, quality = 0.98: H GLU 54 + H GLY 57 OK 89 100 93 96 4.2-5.7 4.5/823=64, 2.9/2185=63...(7) H GLU 53 + H GLY 57 OK 85 98 93 94 3.5-6.1 2093/823=75, 1775/827=46...(5) H GLU 54 - H GLY 357 far 15 100 15 - 3.1-10.9 H GLU 53 - H GLY 357 far 2 98 3 - 4.9-9.7 Violated in 1 structures by 0.01 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.66: HA GLU 41 + H ARG 44 OK 66 79 100 84 3.0-3.6 3.6/579=40, 130/124=36...(5) HA ALA 95 - H GLU 54 far 0 76 0 - 7.4-9.2 HA LEU 87 - H ARG 44 far 0 60 0 - 8.8-10.8 HB2 SER 79 - H ARG 344 far 0 43 0 - 9.8-31.0 Violated in 0 structures by 0.00 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 5.50 A increased from 4.76 A): 2 out of 7 assignments used, quality = 0.98: H LEU 62 + H GLN 59 OK 97 97 100 100 4.7-6.0 2215/2.9=88...(13) H LEU 62 + H GLN 359 OK 37 97 40 96 4.7-9.7 880/5.0=60, 881/3.4=55...(14) H GLN 64 - H GLN 359 far 17 100 18 - 5.0-12.6 H GLN 64 - H GLN 59 far 0 100 0 - 6.8-9.7 H LEU 93 - H GLN 59 far 0 100 0 - 7.8-10.4 H LEU 93 - H GLN 359 far 0 100 0 - 8.1-15.0 HE1 HIS 51 - H GLN 359 far 0 65 0 - 8.8-15.5 Violated in 2 structures by 0.02 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.75 A increased from 4.23 A): 2 out of 5 assignments used, quality = 0.94: H ALA 61 + H GLN 59 OK 92 98 95 98 3.8-5.2 172/4.6=65, 872/3.6=63...(9) H ALA 61 + H GLN 359 OK 26 98 58 47 3.7-9.9 2213/3.4=19, 173/161=14...(8) H GLY 94 - H GLN 359 far 0 76 0 - 7.1-14.8 H ARG 123 - H GLN 59 far 0 99 0 - 8.2-12.3 H GLY 94 - H GLN 59 far 0 76 0 - 8.8-11.5 Violated in 2 structures by 0.07 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 1 out of 11 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.7-4.5 165=84, 3.9/837=62...(13) H GLY 57 - H GLN 359 poor 19 97 20 - 3.5-13.9 HE21 GLN 59 - H GLN 359 poor 15 98 23 70 3.5-16.1 3.9/2211=18, 3.5/835=15...(13) H ALA 95 - H GLN 359 far 7 95 8 - 4.9-12.7 HE21 GLN 64 - H GLN 359 far 5 71 8 - 4.7-13.0 H GLY 57 - H GLN 59 far 0 97 0 - 5.4-6.4 HE21 GLN 101 - H GLN 359 far 0 99 0 - 5.9-16.6 H ALA 95 - H GLN 59 far 0 95 0 - 6.8-10.4 HE21 GLN 64 - H GLN 59 far 0 71 0 - 6.9-9.0 H LEU 122 - H GLN 59 far 0 87 0 - 8.1-12.2 HE21 GLN 101 - H GLN 59 far 0 99 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 2 out of 7 assignments used, quality = 0.98: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 1.3-4.9 1.7/165=76, 3.9/837=64...(16) QD PHE 92 + H GLN 59 OK 30 99 33 93 4.0-6.5 2.2/133=30, ~111=28...(16) HE22 GLN 59 - H GLN 359 poor 16 97 23 74 3.7-14.4 3.9/2211=19, 3.5/835=15...(13) H LEU 96 - H GLN 359 far 12 97 13 - 4.0-13.9 QD PHE 92 - H GLN 359 far 10 99 10 - 4.2-10.5 H LEU 96 - H GLN 59 far 0 97 0 - 6.2-9.3 H PHE 50 - H GLN 359 far 0 60 0 - 7.7-13.4 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 9 assignments used, quality = 0.99: H GLN 59 + HE21 GLN 59 OK 99 100 100 100 1.7-4.5 163=68, 837/3.9=55...(13) H ALA 116 - HE21 GLN 59 far 17 97 18 - 4.3-7.7 H GLN 59 - HE21 GLN 359 poor 16 100 23 71 3.5-16.1 2211/3.9=16, 835/3.5=13...(17) H GLN 101 - HE21 GLN 359 far 0 100 0 - 5.3-21.4 H GLY 127 - HE21 GLN 59 far 0 100 0 - 6.5-22.6 H LEU 68 - HE21 GLN 359 far 0 87 0 - 6.6-17.0 H ALA 116 - HE21 GLN 359 far 0 97 0 - 7.6-17.7 H GLN 101 - HE21 GLN 59 far 0 100 0 - 9.1-13.6 H LEU 89 - HE21 GLN 359 far 0 95 0 - 9.5-16.5 Violated in 1 structures by 0.01 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 359 far 5 99 5 - 1.6-14.2 HE21 GLN 101 - HE22 GLN 359 far 0 100 0 - 3.1-18.2 H GLY 57 - HE22 GLN 59 far 0 100 0 - 4.6-10.7 H GLY 57 - HE22 GLN 359 far 0 100 0 - 5.2-15.8 HE21 GLN 59 - HE22 GLN 359 far 0 100 0 - 6.7-17.7 H LEU 122 - HE22 GLN 59 far 0 71 0 - 6.9-11.7 H ALA 95 - HE22 GLN 59 far 0 99 0 - 7.9-12.2 HE21 GLN 101 - HE22 GLN 59 far 0 100 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.73 A increased from 4.45 A): 2 out of 9 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.3-4.9 165/1.7=77, 164=66...(16) H ALA 116 + HE22 GLN 59 OK 38 97 40 99 4.3-7.8 2.9/856=78, ~850=53...(9) H GLN 59 - HE22 GLN 359 poor 18 100 23 81 3.7-14.4 2211/3.9=19, 835/3.5=16...(19) H GLN 101 - HE22 GLN 359 far 2 100 3 - 4.8-20.4 H LEU 68 - HE22 GLN 359 far 0 87 0 - 6.5-18.3 H ALA 116 - HE22 GLN 359 far 0 97 0 - 7.7-16.3 H GLY 127 - HE22 GLN 59 far 0 100 0 - 8.2-22.8 H GLN 101 - HE22 GLN 59 far 0 100 0 - 9.0-14.2 H LEU 89 - HE22 GLN 359 far 0 95 0 - 9.3-15.9 Violated in 2 structures by 0.00 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 H LEU 96 - HE21 GLN 359 far 2 100 3 - 2.6-16.6 QD PHE 92 - HE21 GLN 359 far 2 92 3 - 2.8-13.1 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 4.9-8.2 HE22 GLN 59 - HE21 GLN 359 far 0 85 0 - 6.7-17.7 H LEU 96 - HE21 GLN 59 far 0 100 0 - 7.9-12.3 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 2 assignments used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.4-3.6 3.6=100 HA PRO 58 - H GLN 359 poor 13 100 23 58 3.9-12.6 3.6/834=12, 3.6/2181=8...(14) Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.83 A increased from 4.54 A): 2 out of 3 assignments used, quality = 0.91: HA3 GLY 57 + H GLN 59 OK 89 92 100 97 3.1-4.7 1.8/831=67, 3.7/832=61...(6) HA3 GLY 57 + H GLN 359 OK 21 92 43 54 2.0-13.6 3.7/834=14, 1.8/831=13...(8) HA PHE 47 - H GLN 359 far 0 98 0 - 7.9-15.6 Violated in 0 structures by 0.00 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.93 A increased from 4.38 A): 1 out of 6 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 3.0-5.0 175=93, 177/174=85...(12) H LEU 62 - H GLU 360 far 17 95 18 - 2.8-9.3 H GLN 64 - H GLU 360 far 4 78 5 - 3.4-11.8 H GLN 64 - H GLU 60 far 4 78 5 - 4.7-7.3 H LEU 93 - H GLU 60 far 0 65 0 - 8.2-11.2 H LEU 93 - H GLU 360 far 0 65 0 - 8.3-12.8 Violated in 1 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 5 assignments used, quality = 0.97: H ALA 61 + H GLU 60 OK 97 99 100 98 2.2-3.2 174=87, 2249/2250=30...(12) H ALA 61 - H GLU 360 far 5 99 5 - 3.4-8.5 H GLY 94 - H GLU 60 far 0 78 0 - 8.0-11.3 H GLY 94 - H GLU 360 far 0 78 0 - 8.5-13.1 H ARG 123 - H GLU 360 far 0 99 0 - 9.4-18.1 Violated in 1 structures by 0.01 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 2.1-3.0 177=100, 882/2.9=55...(14) H GLN 64 - H ALA 61 far 0 100 0 - 4.4-5.8 H GLN 64 - H ALA 361 far 0 100 0 - 4.5-13.0 H LEU 62 - H ALA 361 far 0 100 0 - 4.6-10.9 H LEU 93 - H ALA 61 far 0 98 0 - 6.9-8.8 H LEU 93 - H ALA 361 far 0 98 0 - 9.3-12.5 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 2 assignments used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.2-3.2 172=99, 862/4.4=32...(12) H GLU 60 - H ALA 361 far 7 100 8 - 3.4-8.5 Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.89 A increased from 4.12 A): 1 out of 3 assignments used, quality = 0.98: H GLU 60 + H LEU 62 OK 98 98 100 100 3.0-5.0 171=91, 172/177=88...(11) H GLU 60 - H LEU 362 far 17 98 18 - 2.8-9.3 H CYS 69 - H LEU 62 far 0 100 0 - 9.5-11.0 Violated in 2 structures by 0.01 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 10 assignments used, quality = 0.95: H ALA 63 + H LEU 62 OK 95 100 100 95 2.0-3.3 179=49, 178/177=45...(14) H ALA 63 - H LEU 362 far 0 100 0 - 4.0-9.8 H HIS 51 - H LEU 362 far 0 99 0 - 5.1-15.5 H ALA 117 - H LEU 362 far 0 60 0 - 5.2-14.2 H HIS 51 - H LEU 62 far 0 99 0 - 5.2-11.2 H ALA 117 - H LEU 62 far 0 60 0 - 6.7-10.0 H GLU 90 - H LEU 62 far 0 90 0 - 8.6-10.9 H THR 56 - H LEU 62 far 0 92 0 - 9.2-11.4 H THR 56 - H LEU 362 far 0 92 0 - 9.2-14.5 H GLU 90 - H LEU 362 far 0 90 0 - 9.4-15.8 Violated in 3 structures by 0.02 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.98: H ALA 61 + H LEU 62 OK 98 100 100 98 2.1-3.0 173=84, 2.9/882=49...(12) H ALA 61 - H LEU 362 far 0 100 0 - 4.6-10.9 H GLY 94 - H LEU 62 far 0 92 0 - 5.8-8.6 H GLY 94 - H LEU 362 far 0 92 0 - 5.8-13.9 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 4 assignments used, quality = 0.26: H ALA 61 + H ALA 63 OK 26 99 40 67 3.4-4.7 177/176=51, 3.6/389=32 H ALA 61 - H ALA 363 far 0 99 0 - 4.6-10.8 H GLY 94 - H ALA 363 far 0 78 0 - 6.2-13.5 H GLY 94 - H ALA 63 far 0 78 0 - 8.8-11.0 Violated in 20 structures by 0.73 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 3.19 A increased from 2.83 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 100 100 100 100 2.0-3.3 176=100, 177/178=45...(14) H GLN 64 + H ALA 63 OK 97 99 100 97 2.6-3.4 180=82, 911/900=55...(11) H GLN 64 - H ALA 363 far 2 99 3 - 3.7-13.8 H LEU 62 - H ALA 363 far 0 100 0 - 4.0-9.8 H LEU 93 - H ALA 63 far 0 97 0 - 6.9-10.7 H LEU 93 - H ALA 363 far 0 97 0 - 7.4-12.3 Violated in 0 structures by 0.00 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.39 A increased from 3.19 A): 1 out of 8 assignments used, quality = 0.93: H ALA 63 + H GLN 64 OK 93 99 100 95 2.6-3.4 900/911=61, 179=48...(11) H ALA 63 - H GLN 364 far 2 99 3 - 3.7-13.8 H ALA 117 - H GLN 364 far 2 73 3 - 3.2-17.8 H HIS 51 - H GLN 364 far 0 97 0 - 4.8-19.4 H HIS 51 - H GLN 64 far 0 97 0 - 5.4-11.3 H THR 56 - H GLN 364 far 0 83 0 - 8.6-17.5 H ALA 117 - H GLN 64 far 0 73 0 - 8.9-14.7 H GLU 90 - H GLN 64 far 0 97 0 - 9.9-12.6 Violated in 1 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 99 2.2-3.2 201=75, 931/909=33...(16) H ARG 66 - H GLN 64 far 2 65 3 - 3.3-5.1 H ARG 66 - H GLN 364 far 0 65 0 - 6.8-15.3 H LEU 65 - H GLN 364 far 0 83 0 - 7.9-16.0 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 6 assignments used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 HZ PHE 92 - HE21 GLN 364 far 0 76 0 - 4.2-14.7 H PHE 50 - HE21 GLN 364 far 0 68 0 - 5.2-21.0 HE22 GLN 64 - HE21 GLN 364 far 0 100 0 - 5.6-18.8 HZ PHE 92 - HE21 GLN 64 far 0 76 0 - 6.6-11.6 H PHE 50 - HE21 GLN 64 far 0 68 0 - 7.5-10.5 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 4 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 HE21 GLN 64 - HE22 GLN 364 far 0 99 0 - 5.6-18.8 H LEU 122 - HE22 GLN 364 far 0 95 0 - 6.0-22.5 H PHE 47 - HE22 GLN 364 far 0 99 0 - 9.8-26.1 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 7 assignments used, quality = 0.00: HB THR 56 - HE22 GLN 364 far 5 97 5 - 3.8-16.9 HA THR 56 - HE22 GLN 364 far 3 65 5 - 3.3-16.7 HA THR 56 - HE22 GLN 64 far 0 65 0 - 5.8-10.2 HA ALA 55 - HE22 GLN 364 far 0 100 0 - 6.6-16.8 HB THR 56 - HE22 GLN 64 far 0 97 0 - 6.7-9.0 HB2 SER 111 - HE22 GLN 364 far 0 60 0 - 7.9-22.4 HA LEU 122 - HE22 GLN 364 far 0 57 0 - 8.7-24.7 Violated in 19 structures by 2.26 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 1 out of 8 assignments used, quality = 0.52: HA ALA 61 + HE21 GLN 64 OK 52 63 93 89 1.5-5.0 2349/3.5=56, 2329/912=54...(4) HB THR 56 - HE21 GLN 364 far 5 100 5 - 3.7-16.1 HA ALA 61 - HE21 GLN 364 far 2 63 3 - 4.7-15.9 HB THR 56 - HE21 GLN 64 far 0 100 0 - 6.4-8.6 HA ALA 55 - HE21 GLN 364 far 0 98 0 - 7.6-16.1 HB2 SER 111 - HE21 GLN 364 far 0 81 0 - 7.8-21.2 HA ALA 55 - HE21 GLN 64 far 0 98 0 - 9.8-13.0 HA LEU 122 - HE21 GLN 364 far 0 78 0 - 9.9-23.9 Violated in 3 structures by 0.07 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.97: QD PHE 92 + H LEU 62 OK 96 96 100 100 1.4-4.8 2.2/187=71, 1852/2.9=60...(21) HE22 GLN 59 + H LEU 362 OK 27 90 35 87 1.6-10.8 3.5/880=60, 3.9/881=40...(11) HE22 GLN 59 - H LEU 62 far 0 90 0 - 5.3-8.7 QD PHE 92 - H LEU 362 far 0 96 0 - 5.7-7.6 H LEU 96 - H LEU 362 far 0 100 0 - 5.8-13.1 H LEU 96 - H LEU 62 far 0 100 0 - 6.3-9.0 Violated in 0 structures by 0.00 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.94: QE PHE 92 + H LEU 62 OK 94 99 95 100 1.6-5.3 158/882=80, 2.2/186=59...(23) QE PHE 92 - H LEU 362 far 7 99 8 - 4.6-7.4 HD2 HIS 51 - H LEU 362 far 0 83 0 - 6.3-18.0 HD2 HIS 51 - H LEU 62 far 0 83 0 - 6.5-13.3 Violated in 1 structures by 0.04 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 1 out of 8 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.5-4.3 2339/912=77, 908/3.5=74...(11) H LEU 62 - HE21 GLN 64 far 10 97 10 - 3.4-6.8 H LEU 62 - HE21 GLN 364 far 5 97 5 - 2.2-13.4 H GLN 64 - HE21 GLN 364 far 2 100 3 - 4.0-16.9 HE1 HIS 51 - HE21 GLN 364 far 2 65 3 - 2.3-20.2 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 5.7-12.6 H LEU 93 - HE21 GLN 64 far 0 100 0 - 8.8-12.8 H LEU 93 - HE21 GLN 364 far 0 100 0 - 9.4-15.5 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 - 7.2-10.4 H ALA 42 - HE22 GLN 71 far 0 100 0 - 9.9-12.8 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 2 assignments used, quality = 0.00: HB3 SER 111 - HE22 GLN 371 far 0 81 0 - 8.8-25.6 HD2 PRO 75 - HE22 GLN 71 far 0 92 0 - 9.3-10.6 Violated in 20 structures by 4.95 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 3 assignments used, quality = 0.00: HA ALA 43 - HE21 GLN 71 far 0 57 0 - 5.4-9.0 HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 8.1-9.5 HB3 SER 111 - HE21 GLN 371 far 0 73 0 - 8.3-24.1 Violated in 20 structures by 2.69 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.99: H TRP 72 + H GLN 71 OK 99 100 100 100 2.3-2.7 225=99, 2341/275=48...(8) QE PHE 47 - H GLN 71 far 0 87 0 - 6.5-7.4 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 8.7-9.6 QE PHE 47 - H GLN 371 far 0 87 0 - 9.2-21.4 HZ2 TRP 72 - H GLN 371 far 0 93 0 - 9.4-28.5 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 = 0.92: H CYS 69 + H ARG 70 OK 92 96 100 96 2.5-2.9 198=84, 986/2544=34...(7) H LEU 65 - H ARG 70 far 0 63 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.82 A increased from 4.29 A): 2 out of 7 assignments used, quality = 0.97: H GLU 67 + H ARG 70 OK 92 99 100 92 4.3-4.9 3.0/196=78, 199/194=32...(6) QE PHE 47 + H ARG 70 OK 68 95 73 99 4.6-5.6 91/194=63, 2.2/97=60...(9) HH2 TRP 72 - H ARG 70 far 0 90 0 - 7.0-8.0 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 7.9-8.9 QE PHE 47 - H ARG 370 far 0 95 0 - 8.1-19.4 HH2 TRP 72 - H ARG 370 far 0 90 0 - 8.5-24.6 HZ2 TRP 72 - H ARG 370 far 0 89 0 - 9.1-26.3 Violated in 0 structures by 0.00 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.87: HA GLU 67 + H ARG 70 OK 87 97 100 89 3.3-4.2 220/222=44, 2593/2599=35...(6) Violated in 2 structures by 0.02 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 2 assignments used, quality = 0.93: H ARG 70 + H CYS 69 OK 93 95 100 98 2.5-2.9 194=90, 4.6/986=37...(7) H LEU 73 - H CYS 69 far 0 89 0 - 5.2-5.7 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 5 assignments used, quality = 0.99: QE PHE 47 + H CYS 69 OK 94 95 100 99 2.8-3.6 91=70, 2.2/200=60...(14) H GLU 67 + H CYS 69 OK 81 99 95 85 3.6-4.3 963/959=54, 3.6/8158=40...(7) HH2 TRP 72 - H CYS 69 far 0 90 0 - 5.8-7.1 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 7.4-8.6 QE PHE 47 - H CYS 369 far 0 95 0 - 9.2-19.6 Violated in 0 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 1.8-2.9 2.2/91=72, 96=64...(14) QD PHE 47 - H CYS 369 far 0 90 0 - 9.0-21.2 Violated in 0 structures by 0.00 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 2.2-3.2 181=83, 909/931=43...(16) H LEU 62 - H LEU 65 far 0 93 0 - 4.3-5.4 H LEU 62 - H LEU 365 far 0 93 0 - 7.4-12.0 HE1 HIS 51 - H LEU 365 far 0 73 0 - 7.4-22.0 H LEU 93 - H LEU 65 far 0 100 0 - 7.6-9.4 H GLN 64 - H LEU 365 far 0 100 0 - 7.9-16.0 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 6 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 3.4-4.5 180/201=75, 3.6/203=65...(10) H ALA 117 - H LEU 365 far 0 87 0 - 5.8-17.4 H HIS 51 - H LEU 65 far 0 89 0 - 5.8-10.3 H ALA 63 - H LEU 365 far 0 93 0 - 6.4-13.3 H HIS 51 - H LEU 365 far 0 89 0 - 6.6-19.8 H GLU 90 - H LEU 65 far 0 100 0 - 8.6-10.4 Violated in 2 structures by 0.03 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 1 out of 9 assignments used, quality = 0.88: HA LEU 62 + H LEU 65 OK 88 92 98 98 2.8-4.4 2368/936=48, 2369/937=45...(11) HA GLU 113 - H LEU 365 far 5 100 5 - 4.4-14.3 HA ARG 66 - H LEU 65 far 0 100 0 - 4.9-5.6 HA GLU 113 - H LEU 65 far 0 100 0 - 6.0-11.6 HD3 PRO 112 - H LEU 65 far 0 97 0 - 7.2-9.6 HD3 PRO 58 - H LEU 365 far 0 85 0 - 8.8-15.3 HA LEU 62 - H LEU 365 far 0 92 0 - 9.2-12.3 HA3 GLY 94 - H LEU 65 far 0 99 0 - 9.3-11.9 HA3 GLY 94 - H LEU 365 far 0 99 0 - 9.3-19.1 Violated in 5 structures by 0.10 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 11 assignments used, quality = 1.00: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.4-3.6 3.6=100 HA ALA 63 + H LEU 65 OK 80 97 88 94 3.6-4.6 3.6/201=60, 2.1/934=55...(4) HA PHE 50 - H LEU 65 far 0 60 0 - 4.8-9.3 HA PHE 50 - H LEU 365 far 0 60 0 - 6.0-20.3 HA ALA 63 - H LEU 365 far 0 97 0 - 6.6-14.7 HA GLU 114 - H LEU 365 far 0 71 0 - 6.6-18.8 HD2 PRO 112 - H LEU 65 far 0 81 0 - 7.0-10.7 HA TYR 52 - H LEU 65 far 0 97 0 - 7.9-10.9 HD2 PRO 112 - H LEU 365 far 0 81 0 - 8.9-15.5 HA GLN 64 - H LEU 365 far 0 99 0 - 9.2-18.5 HA TYR 52 - H LEU 365 far 0 97 0 - 9.7-17.8 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 4 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 6.6-8.8 HA ALA 116 - H LEU 365 far 0 100 0 - 8.0-15.9 HA ALA 116 - H LEU 65 far 0 100 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.93 A increased from 4.64 A): 1 out of 5 assignments used, quality = 0.83: HA ALA 61 + H LEU 65 OK 83 90 93 99 3.7-5.3 3665=80, 2330/931=58...(5) HA ALA 61 - H LEU 365 far 0 90 0 - 8.5-15.2 HB2 SER 111 - H LEU 65 far 0 98 0 - 8.6-13.2 HB THR 56 - H LEU 365 far 0 97 0 - 9.1-18.2 HB2 SER 111 - H LEU 365 far 0 98 0 - 9.4-18.2 Violated in 2 structures by 0.02 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 5.12 A increased from 4.31 A): 1 out of 7 assignments used, quality = 0.99: H GLN 64 + H ARG 66 OK 99 100 100 99 3.3-5.1 181/4.6=72, 3.6/2319=70...(10) H LEU 62 - H ARG 66 far 9 93 10 - 5.3-6.7 H GLN 64 - H ARG 366 far 0 100 0 - 6.8-15.3 H LEU 62 - H ARG 366 far 0 93 0 - 7.2-12.8 H LEU 93 - H ARG 66 far 0 100 0 - 7.8-10.0 H LEU 93 - H ARG 366 far 0 100 0 - 9.2-15.9 HE1 HIS 51 - H ARG 366 far 0 73 0 - 9.3-23.4 Violated in 1 structures by 0.01 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.4-3.0 210=96, 952/941=46...(15) QE PHE 47 + H ARG 66 OK 26 83 35 89 3.6-4.4 316/944=28, 315/943=26...(12) QE PHE 47 - H ARG 366 far 0 83 0 - 6.3-15.6 HH2 TRP 72 - H ARG 66 far 0 98 0 - 8.5-10.4 HH2 TRP 72 - H ARG 366 far 0 98 0 - 8.8-20.6 H GLU 67 - H ARG 366 far 0 100 0 - 9.9-16.0 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 2 assignments used, quality = 0.97: H ARG 66 + H GLU 67 OK 97 99 100 98 2.4-3.0 209=79, 941/952=47...(15) H ARG 66 - H GLU 367 far 0 99 0 - 9.9-16.0 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 10 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.7-2.8 3.0=100 HA LEU 62 + H ARG 66 OK 34 92 43 87 2.8-5.0 2368/946=32, 203/4.6=28...(9) HA GLU 113 - H ARG 366 far 0 100 0 - 4.8-14.9 HD3 PRO 112 - H ARG 66 far 0 97 0 - 5.4-7.9 HA GLU 113 - H ARG 66 far 0 100 0 - 5.5-10.5 HA3 GLY 94 - H ARG 366 far 0 99 0 - 8.5-20.1 HD3 PRO 112 - H ARG 366 far 0 97 0 - 9.0-16.0 HA LEU 62 - H ARG 366 far 0 92 0 - 9.1-12.0 HA LYS 80 - H ARG 66 far 0 99 0 - 9.1-10.2 HA ARG 66 - H ARG 366 far 0 100 0 - 9.8-14.6 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 6 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.4-3.6 3.6=100 HA LEU 89 - H ARG 66 far 0 100 0 - 5.9-8.0 HA GLN 59 - H ARG 366 far 0 73 0 - 6.6-12.5 HA GLN 59 - H ARG 66 far 0 73 0 - 7.3-9.3 HA ALA 116 - H ARG 366 far 0 99 0 - 9.6-17.2 HA LEU 65 - H ARG 366 far 0 93 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 4.41 A increased from 3.72 A): 2 out of 8 assignments used, quality = 1.00: HA ALA 63 + H ARG 66 OK 99 100 100 99 2.9-4.7 2319=92, 3.6/208=46...(8) HA GLN 64 + H ARG 66 OK 56 90 75 83 4.0-5.1 2.9/208=51, 214/210=49...(5) HD2 PRO 112 - H ARG 66 far 3 60 5 - 4.5-9.0 HA GLU 114 - H ARG 366 far 0 89 0 - 6.4-19.6 HA ALA 63 - H ARG 366 far 0 100 0 - 6.8-13.7 HD2 PRO 112 - H ARG 366 far 0 60 0 - 7.7-15.9 HA GLN 64 - H ARG 366 far 0 90 0 - 8.7-17.6 HA GLU 114 - H ARG 66 far 0 89 0 - 9.0-14.6 Violated in 0 structures by 0.00 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.94 A increased from 3.70 A): 2 out of 10 assignments used, quality = 0.85: HA GLN 64 + H GLU 67 OK 81 99 100 82 3.3-4.0 2454/950=43, 2466/951=35...(6) HA ALA 63 + H GLU 67 OK 23 97 33 73 3.6-5.5 2319/210=44...(4) HA GLU 114 - H GLU 367 far 0 71 0 - 6.0-21.7 HA PHE 50 - H GLU 367 far 0 60 0 - 6.6-22.8 HD2 PRO 112 - H GLU 67 far 0 81 0 - 6.9-11.4 HA ALA 63 - H GLU 367 far 0 97 0 - 6.9-16.2 HD2 PRO 112 - H GLU 367 far 0 81 0 - 6.9-18.1 HA PHE 50 - H GLU 67 far 0 60 0 - 8.6-12.3 HA ARG 74 - H GLU 67 far 0 83 0 - 9.1-10.3 HA GLU 114 - H GLU 67 far 0 71 0 - 9.9-17.2 Violated in 1 structures by 0.01 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 4 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 367 far 0 63 0 - 5.5-15.9 HA GLU 60 - H GLU 67 far 0 63 0 - 7.6-10.4 HA2 GLY 57 - H GLU 367 far 0 95 0 - 9.0-18.0 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 3 assignments used, quality = 0.82: H LEU 68 + H GLU 67 OK 82 85 100 97 2.3-2.6 963=80, 4.0/951=45...(11) H ALA 116 - H GLU 367 far 0 68 0 - 7.7-19.1 H LEU 89 - H GLU 67 far 0 73 0 - 7.9-9.4 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 3.0=100 HB2 PHE 92 - H CYS 69 far 0 73 0 - 9.7-10.9 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 4 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.8-2.9 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 5.4-5.9 HA ARG 46 - H GLN 371 far 0 97 0 - 9.6-32.3 HA ARG 46 - H GLN 71 far 0 97 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.67 A increased from 4.40 A): 1 out of 1 assignment used, quality = 0.87: HA GLU 67 + H GLN 71 OK 87 89 100 98 3.8-4.8 2481=68, 196/222=63...(7) Violated in 2 structures by 0.01 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 3.5-3.6 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 = 0.89: H ARG 70 + H GLN 71 OK 89 95 100 94 2.5-2.9 3.2/276=53, 4.5=44...(8) H LEU 73 - H GLN 71 far 7 89 8 - 3.8-4.4 H GLU 41 - H GLN 71 far 0 96 0 - 9.7-10.9 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 3 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 2.3-2.5 224=100, 3453/3.3=59...(9) H ARG 103 - H GLU 99 far 0 98 0 - 5.5-6.2 H ILE 100 - H GLU 399 far 0 100 0 - 9.4-21.9 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 3 assignments used, quality = 0.97: H GLU 99 + H ILE 100 OK 97 100 100 97 2.3-2.5 223=74, 3.3/3453=49...(9) H GLU 99 - H ARG 103 far 0 99 0 - 5.5-6.2 H GLU 99 - H ILE 400 far 0 100 0 - 9.4-21.9 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 = 0.98: H GLN 71 + H TRP 72 OK 98 99 100 99 2.3-2.7 193=94, 275/2341=46...(7) H TYR 52 - H ILE 100 far 0 73 0 - 8.1-9.5 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 13 assignments used, quality = 0.98: H LEU 73 + H TRP 72 OK 87 93 100 93 2.1-2.4 315=66, 4.5/229=25...(11) H VAL 104 + H ARG 103 OK 86 88 100 98 2.4-2.7 486=70, 3.6/239=36...(15) H ARG 70 - H TRP 72 far 0 90 0 - 3.8-4.1 H ARG 124 - H ILE 100 far 0 60 0 - 5.0-10.5 H ARG 124 - H ARG 103 far 0 65 0 - 5.6-12.1 H VAL 104 - H ILE 100 far 0 83 0 - 5.7-6.4 H GLY 121 - H ILE 400 far 0 83 0 - 6.7-24.8 H GLU 41 - H TRP 72 far 0 92 0 - 7.6-8.5 H GLY 121 - H ARG 403 far 0 88 0 - 8.2-28.0 H ARG 124 - H ILE 400 far 0 60 0 - 8.4-23.5 H GLY 121 - H ILE 100 far 0 83 0 - 8.7-11.1 H GLY 121 - H ARG 103 far 0 88 0 - 8.9-10.8 H ARG 124 - H ARG 403 far 0 65 0 - 9.3-27.2 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; 3.65 A increased from 3.43 A): 1 out of 4 assignments used, quality = 0.99: HB3 TRP 72 + H TRP 72 OK 99 100 100 100 3.3-3.5 2640=82, 1.8/229=81...(10) QB TYR 52 - H ILE 100 far 0 75 0 - 8.1-9.4 HD3 ARG 78 - H TRP 72 far 0 100 0 - 8.7-13.8 HB2 ASP 37 - H TRP 72 far 0 71 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 5 assignments used, quality = 0.96: HB2 TRP 72 + H TRP 72 OK 96 100 100 96 2.1-2.4 1.8/228=63, 2645=58...(8) QD ARG 123 - H ILE 100 far 0 90 0 - 4.5-7.7 QD ARG 123 - H ILE 400 far 0 90 0 - 5.7-16.9 QD ARG 123 - H ARG 103 far 0 94 0 - 6.8-10.0 QD ARG 123 - H ARG 403 far 0 94 0 - 7.7-19.9 Violated in 0 structures by 0.00 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 2.5-2.9 458=81, 2.9/242=52...(10) H ALA 102 - H ILE 100 far 10 96 10 - 3.3-4.5 H GLY 106 - H ARG 103 far 0 99 0 - 4.7-5.2 H LEU 84 - H TRP 72 far 0 63 0 - 8.1-9.1 H GLY 106 - H ILE 100 far 0 97 0 - 8.7-10.0 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 9 assignments used, quality = 0.93: H GLN 101 + H ILE 100 OK 93 95 100 99 1.9-2.4 454=84, 474/3.0=34...(15) H GLN 101 - H ARG 103 far 0 92 0 - 3.8-4.0 H LEU 68 - H TRP 72 far 0 90 0 - 6.0-6.7 H GLN 59 - H ILE 400 far 0 83 0 - 8.1-19.4 H GLY 127 - H ARG 103 far 0 79 0 - 8.2-18.5 H GLY 127 - H ILE 100 far 0 83 0 - 8.7-17.8 H ALA 116 - H ILE 400 far 0 100 0 - 9.3-23.6 H ALA 116 - H ARG 103 far 0 98 0 - 9.4-12.4 H GLN 59 - H ILE 100 far 0 83 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 3.50 A increased from 2.95 A): 5 out of 28 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 98 98 100 100 3.2-3.6 1674=71, 2.1/3495=63...(17) QD1 ILE 100 + H ILE 100 OK 97 97 100 100 3.3-3.5 3488=68, 2.1/233=67...(20) QQG VAL 104 + H ARG 103 OK 81 81 100 99 3.1-3.6 2.8/486=63, 3501/244=38...(15) QD1 LEU 122 + H ARG 103 OK 51 75 78 88 3.6-5.2 3994=34, 4007/3560=26...(13) HB3 LEU 96 + H ILE 100 OK 29 60 60 79 3.4-4.5 3.1/284=24, 1139/454=19...(11) QD2 LEU 122 - H ARG 103 far 7 73 10 - 3.9-6.4 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.4-5.2 QD2 LEU 122 - H ILE 100 far 0 76 0 - 4.6-8.2 QD1 LEU 122 - H ILE 100 far 0 78 0 - 4.7-6.6 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.8-5.6 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.6-7.2 QD1 ILE 100 - H ARG 103 far 0 94 0 - 6.2-6.7 QD1 ILE 100 - H ILE 400 far 0 97 0 - 6.3-15.2 QG2 ILE 100 - H ILE 400 far 0 98 0 - 6.6-17.8 QD2 LEU 118 - H ARG 103 far 0 70 0 - 6.9-9.1 QG2 VAL 77 - H TRP 72 far 0 89 0 - 7.2-8.1 QD2 LEU 118 - H ILE 400 far 0 73 0 - 8.0-23.3 QD2 LEU 86 - H TRP 72 far 0 90 0 - 8.2-10.2 QD2 LEU 118 - H ARG 403 far 0 70 0 - 8.3-25.4 QG1 VAL 88 - H TRP 72 far 0 77 0 - 8.6-9.7 QG2 ILE 100 - H ARG 403 far 0 96 0 - 8.7-20.8 QG1 VAL 77 - H TRP 72 far 0 83 0 - 8.9-10.4 QQG VAL 104 - H ILE 400 far 0 85 0 - 9.1-18.3 QD1 ILE 100 - H ARG 403 far 0 94 0 - 9.3-18.3 QD2 LEU 118 - H ILE 100 far 0 73 0 - 9.3-11.4 HB3 LEU 96 - H ILE 400 far 0 60 0 - 9.8-19.4 QD1 LEU 122 - H ILE 400 far 0 78 0 - 9.9-21.7 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 5 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 1.6-2.2 3490=70, 1.8/3492=62...(17) HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.7-6.4 HG3 LYS 80 - H TRP 72 far 0 89 0 - 8.8-12.5 HG13 ILE 100 - H ILE 400 far 0 100 0 - 9.3-19.9 Violated in 0 structures by 0.00 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 5.12 A increased from 4.55 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 96 + H ILE 100 OK 92 92 100 100 4.1-5.6 3358/454=68, 2.1/284=67...(13) QD1 LEU 96 + H ARG 103 OK 86 89 98 100 4.9-5.7 725/486=72, 3331/244=66...(9) QD1 LEU 96 - H ILE 400 far 0 92 0 - 9.6-17.1 Violated in 0 structures by 0.00 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 3.60 A increased from 2.88 A): 2 out of 20 assignments used, quality = 1.00: HB ILE 100 + H ILE 100 OK 100 100 100 100 3.1-3.5 3495=96, 1136/454=61...(21) HG2 ARG 103 + H ARG 103 OK 74 87 85 100 2.2-4.5 1.8/3562=62, 3.0/3568=56...(13) HG2 ARG 103 - H ILE 100 far 2 90 3 - 4.1-7.2 HG2 ARG 123 - H ILE 100 far 0 100 0 - 4.2-9.3 HB ILE 100 - H ARG 103 far 0 99 0 - 4.8-5.4 HG LEU 87 - H TRP 72 far 0 87 0 - 5.7-6.9 HG LEU 84 - H TRP 72 far 0 90 0 - 5.9-8.9 HB3 ARG 74 - H TRP 72 far 0 71 0 - 6.0-6.9 HB3 ARG 124 - H ILE 400 far 0 87 0 - 7.0-25.0 HG2 ARG 123 - H ARG 103 far 0 98 0 - 7.1-11.2 HB3 GLU 53 - H ILE 100 far 0 68 0 - 7.3-11.9 HG2 ARG 123 - H ILE 400 far 0 100 0 - 7.4-21.3 HB3 ARG 124 - H ARG 403 far 0 83 0 - 7.5-28.5 HB3 ARG 124 - H ARG 103 far 0 83 0 - 7.5-14.8 HB3 ARG 124 - H ILE 100 far 0 87 0 - 8.5-13.2 HG LEU 86 - H TRP 72 far 0 84 0 - 9.1-13.0 HB ILE 100 - H ILE 400 far 0 100 0 - 9.5-21.1 HB3 GLU 41 - H TRP 72 far 0 67 0 - 9.5-10.6 HG2 GLN 91 - H TRP 72 far 0 67 0 - 9.8-11.8 HG2 ARG 123 - H ARG 403 far 0 98 0 - 9.8-24.8 Violated in 0 structures by 0.00 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 2 out of 9 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 1.8-2.2 1.8/233=59, 3492=56...(20) QB ALA 43 + H TRP 72 OK 24 51 63 76 2.6-3.8 1652=29, 1632/3.0=26...(9) QG ARG 74 - H TRP 72 poor 11 89 25 51 3.5-4.3 4.2/291=22, 286/193=21 HB3 LEU 122 - H ARG 103 far 0 93 0 - 4.8-7.3 HG12 ILE 100 - H ARG 103 far 0 98 0 - 5.5-6.2 HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.9-8.4 QG ARG 66 - H TRP 72 far 0 85 0 - 8.0-9.3 HG12 ILE 100 - H ILE 400 far 0 100 0 - 9.9-19.8 Violated in 0 structures by 0.00 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 57 98 73 80 3.2-3.9 3496=26, 3455/3.8=22...(8) HD2 PRO 75 - H TRP 72 far 0 78 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 1 out of 11 assignments used, quality = 0.92: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.8-2.9 3.0=97, 3.0/3568=36...(11) HA GLU 99 - H ILE 100 far 11 87 13 - 3.4-3.6 HA PRO 98 - H ILE 100 far 0 97 0 - 3.7-5.0 HA PRO 98 - H ARG 103 far 0 99 0 - 4.0-6.1 HA GLU 99 - H ARG 103 far 0 90 0 - 4.6-5.5 HA ARG 103 - H ILE 100 far 0 89 0 - 6.9-7.6 HA LEU 118 - H ARG 103 far 0 71 0 - 7.3-10.0 HA LEU 118 - H ILE 400 far 0 68 0 - 8.7-26.9 HA LEU 118 - H ILE 100 far 0 68 0 - 9.5-11.8 HA LEU 118 - H ARG 403 far 0 71 0 - 9.8-29.9 HA PRO 98 - H ILE 400 far 0 97 0 - 10.0-23.7 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.62 A increased from 3.41 A): 2 out of 12 assignments used, quality = 0.98: HD3 PRO 97 + H ILE 100 OK 87 99 90 98 3.1-3.6 2.3/3418=47...(14) QD ARG 103 + H ARG 103 OK 82 99 83 100 2.6-4.3 3560=61, 3552/3.0=53...(16) QD ARG 103 - H ILE 100 far 0 97 0 - 4.4-7.7 HD2 ARG 70 - H TRP 72 far 0 90 0 - 4.5-6.0 HA LEU 73 - H TRP 72 far 0 95 0 - 4.7-5.1 QD ARG 124 - H ILE 400 far 0 85 0 - 6.2-23.6 HD3 PRO 97 - H ARG 103 far 0 100 0 - 7.1-7.6 QD ARG 46 - H TRP 72 far 0 82 0 - 7.1-9.3 QD ARG 124 - H ARG 403 far 0 89 0 - 7.2-26.7 QD ARG 124 - H ILE 100 far 0 85 0 - 8.5-12.5 QD ARG 124 - H ARG 103 far 0 89 0 - 9.3-14.4 HD3 PRO 97 - H ILE 400 far 0 99 0 - 9.9-18.1 Violated in 0 structures by 0.00 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 25 assignments used, quality = 0.00: QB ARG 123 - H ILE 100 far 0 77 0 - 3.8-8.0 QB ARG 70 - H TRP 72 far 0 60 0 - 4.1-4.8 HB3 GLN 101 - H ILE 100 far 0 99 0 - 4.2-4.8 HB3 GLN 101 - H ARG 103 far 0 100 0 - 4.4-4.8 HB VAL 104 - H ARG 103 far 0 95 0 - 4.9-5.8 HB3 GLU 125 - H ILE 100 far 0 85 0 - 4.9-13.5 HB3 GLU 125 - H ARG 103 far 0 89 0 - 5.2-14.0 QB ARG 123 - H ARG 103 far 0 81 0 - 5.7-10.3 HG LEU 122 - H ARG 103 far 0 87 0 - 5.7-7.9 HG LEU 118 - H ARG 103 far 0 87 0 - 6.3-9.9 QB ARG 46 - H TRP 72 far 0 55 0 - 6.6-8.8 HG LEU 122 - H ILE 100 far 0 83 0 - 6.7-9.7 HB VAL 104 - H ILE 100 far 0 92 0 - 6.7-8.5 HB2 LEU 93 - H ARG 103 far 0 78 0 - 7.2-9.2 QB ARG 123 - H ILE 400 far 0 77 0 - 7.3-18.4 HB3 GLU 125 - H ARG 403 far 0 89 0 - 7.7-29.2 HB3 PRO 126 - H ARG 103 far 0 60 0 - 7.9-18.0 HB2 GLU 53 - H ILE 100 far 0 77 0 - 8.2-12.0 HB2 LEU 65 - H TRP 72 far 0 93 0 - 8.4-10.6 HB2 LEU 93 - H ILE 100 far 0 75 0 - 8.8-10.9 HB2 GLU 53 - H ILE 400 far 0 77 0 - 8.9-18.4 HB3 GLU 125 - H ILE 400 far 0 85 0 - 9.0-25.1 QB ARG 123 - H ARG 403 far 0 81 0 - 9.3-21.7 HG LEU 118 - H ILE 100 far 0 83 0 - 9.4-12.1 HB3 PRO 126 - H ILE 100 far 0 57 0 - 9.9-17.7 Violated in 20 structures by 0.82 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 9 assignments used, quality = 0.96: QB ALA 102 + H ARG 103 OK 96 100 100 96 2.6-3.0 1794=79, 2.9/230=46...(8) QB ALA 102 - H ILE 100 far 0 98 0 - 3.9-5.1 QB ALA 55 - H ILE 400 far 0 95 0 - 4.8-14.8 HB3 LEU 118 - H ARG 103 far 0 76 0 - 5.3-7.8 QB ALA 42 - H TRP 72 far 0 95 0 - 6.7-8.4 QB ALA 55 - H ARG 403 far 0 97 0 - 8.0-17.8 QB ALA 55 - H ILE 100 far 0 95 0 - 8.2-12.0 HB3 LEU 118 - H ILE 100 far 0 73 0 - 8.3-10.9 Violated in 3 structures by 0.01 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 1 out of 8 assignments used, quality = 0.90: QG GLU 99 + H ILE 100 OK 90 93 100 96 2.0-3.0 2.1/3453=62, 3450=55...(7) HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.5-6.5 QG GLU 99 - H ARG 103 far 0 90 0 - 5.6-6.8 HG2 GLN 101 - H ILE 100 far 0 78 0 - 6.4-6.7 HB2 LEU 87 - H TRP 72 far 0 58 0 - 6.9-8.4 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.0-8.0 HB VAL 88 - H TRP 72 far 0 49 0 - 8.1-10.7 QG GLU 99 - H ILE 400 far 0 93 0 - 8.5-18.4 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 4.04 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 101 + H ARG 103 OK 95 97 100 99 3.7-4.0 3.6/230=66, 738/486=57...(9) HA GLN 101 - H ILE 100 far 5 94 5 - 4.6-5.0 HD3 PRO 109 - H ARG 103 far 0 65 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 5.02 A increased from 4.01 A): 3 out of 26 assignments used, quality = 0.99: HD2 PRO 97 + H ILE 100 OK 90 97 93 100 4.6-4.9 2.3/3418=85, 2.3/3419=66...(12) HD3 PRO 98 + H ILE 100 OK 82 94 100 87 4.4-5.1 3.8/3416=56, 3445/224=48...(4) HA VAL 104 + H ARG 103 OK 65 65 100 100 5.1-5.2 3.0/486=93, 2.3/3583=66...(8) HA GLU 54 - H ILE 100 far 7 97 8 - 5.3-8.7 HD2 PRO 126 - H ARG 103 far 0 100 0 - 5.9-16.4 HD3 PRO 58 - H ILE 400 far 0 96 0 - 6.3-18.8 HA GLU 54 - H ILE 400 far 0 97 0 - 6.6-17.0 HD3 PRO 98 - H ILE 400 far 0 94 0 - 6.8-21.0 HA ARG 66 - H TRP 72 far 0 65 0 - 6.9-8.4 HD3 PRO 98 - H ARG 103 far 0 97 0 - 7.4-8.9 HD2 PRO 126 - H ILE 100 far 0 99 0 - 7.5-16.2 HD2 PRO 40 - H TRP 72 far 0 72 0 - 7.5-9.4 QA GLY 128 - H ARG 103 far 0 93 0 - 7.5-19.7 HD3 PRO 58 - H ILE 100 far 0 96 0 - 8.4-10.7 HA VAL 104 - H ILE 100 far 0 62 0 - 8.4-9.1 HA GLU 113 - H ILE 400 far 0 65 0 - 8.6-23.0 HD2 PRO 97 - H ARG 103 far 0 99 0 - 8.7-9.2 HA GLU 113 - H ARG 403 far 0 68 0 - 8.8-24.5 QA GLY 128 - H ILE 100 far 0 90 0 - 8.8-19.1 HD2 PRO 97 - H ILE 400 far 0 97 0 - 9.2-16.8 HA GLU 54 - H ARG 103 far 0 99 0 - 9.4-13.3 HD3 PRO 98 - H ARG 403 far 0 97 0 - 9.8-25.5 QA GLY 128 - H TRP 372 far 0 85 0 - 9.8-41.1 HD3 PRO 58 - H ARG 403 far 0 98 0 - 9.9-21.8 HD3 PRO 58 - H ARG 103 far 0 98 0 - 9.9-13.0 HD2 PRO 126 - H ARG 403 far 0 100 0 - 10.0-31.6 Violated in 0 structures by 0.00 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.82: HB2 PRO 97 + H ILE 100 OK 76 77 100 98 3.3-4.1 2.3/3418=63, 3416=45...(10) HB2 CYS 69 + H TRP 72 OK 27 95 48 61 4.4-5.3 3.0/247=56, 2551/4.7=12 HD3 ARG 44 - H TRP 72 far 0 94 0 - 6.5-8.5 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.2-8.4 HB2 PRO 97 - H ILE 400 far 0 77 0 - 8.0-20.1 HG2 MET 83 - H TRP 72 far 0 92 0 - 9.5-10.9 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 = 0.90: HA CYS 69 + H TRP 72 OK 90 100 100 91 2.9-3.6 2553/228=43, 2538=38...(7) HD2 ARG 66 - H TRP 72 far 0 76 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 1 out of 4 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 far 0 63 0 - 5.0-5.0 H TRP 72 - HE1 TRP 72 far 0 73 0 - 6.3-6.6 QE PHE 47 - HE1 TRP 72 far 0 100 0 - 7.0-7.8 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 - 8.0-9.2 H LEU 86 - HE1 TRP 72 far 0 95 0 - 9.7-10.5 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 - 7.7-8.8 HA PRO 38 - HE1 TRP 72 far 0 99 0 - 9.8-13.6 Violated in 20 structures by 2.75 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 3 out of 4 assignments used, quality = 0.99: QB PRO 40 + HE1 TRP 72 OK 92 95 100 97 3.5-4.0 1567/2.6=68, ~51=55...(8) HB3 TRP 72 + HE1 TRP 72 OK 91 93 100 98 4.9-5.0 5.3=71, 220/2.6=49...(8) HA ARG 44 + HE1 TRP 72 OK 20 90 23 99 4.9-6.2 3.0/256=57, 4.0/263=44...(12) HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 7.7-11.6 Violated in 0 structures by 0.00 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 87 - HE1 TRP 72 far 0 57 0 - 5.9-7.5 HG2 GLU 41 - HE1 TRP 72 far 0 85 0 - 7.1-9.1 Violated in 20 structures by 1.94 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.78: HD3 ARG 44 + HE1 TRP 72 OK 78 78 100 100 2.3-3.8 186/2.8=63, ~185=55...(12) HB2 CYS 69 - HE1 TRP 72 far 0 92 0 - 5.8-6.9 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 7.4-9.3 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 2 assignments used, quality = 0.76: ?HB3 LEU 73 + HE1 TRP 72 OK 76 83 100 91 3.4-5.2 191/2.8=91 HB3 LEU 86 - HE1 TRP 72 far 0 99 0 - 7.7-9.8 Violated in 1 structures by 0.01 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 6 assignments used, quality = 0.84: HB2 ARG 44 + HE1 TRP 72 OK 84 89 95 99 3.9-5.7 3.6/253=68, 3.0/263=63...(11) HB3 LYS 80 - HE1 TRP 372 far 0 81 0 - 6.0-25.7 HG3 ARG 70 - HE1 TRP 372 far 0 98 0 - 6.8-27.2 HB3 LEU 68 - HE1 TRP 72 far 0 100 0 - 8.6-10.0 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 9.1-11.3 Violated in 6 structures by 0.06 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 8 assignments used, quality = 0.25: QB ALA 43 + HE1 TRP 72 OK 25 99 25 99 5.6-6.1 1651/2.6=79, 2633/5.3=54...(10) ?HB3 LEU 73 - HE1 TRP 72 lone 6 46 100 12 3.4-5.2 2635/5.3=6, 125/5.3=6 QG ARG 74 - HE1 TRP 72 far 0 60 0 - 6.8-7.9 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 7.2-10.1 HG2 LYS 80 - HE1 TRP 372 far 0 99 0 - 7.5-25.5 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 7.9-11.4 QG ARG 66 - HE1 TRP 372 far 0 73 0 - 9.1-20.6 QG ARG 74 - HE1 TRP 372 far 0 60 0 - 9.8-29.1 Violated in 20 structures by 0.68 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.77 A increased from 4.48 A): 1 out of 4 assignments used, quality = 0.95: ?HB3 LEU 73 + HE1 TRP 72 OK 95 100 100 96 3.4-5.2 224/2.6=85, 193/2.8=47 QD2 LEU 86 - HE1 TRP 72 far 0 100 0 - 5.4-7.6 QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 6.2-7.5 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 7.6-9.1 Violated in 4 structures by 0.04 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.82 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.87: ?HB3 LEU 73 + HE1 TRP 72 OK 87 91 100 95 3.4-5.2 225/2.6=90, 194/2.8=50 QD1 LEU 86 - HE1 TRP 72 far 0 92 0 - 5.5-6.7 Violated in 2 structures by 0.03 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 3 out of 4 assignments used, quality = 0.93: HB3 ARG 44 + HE1 TRP 72 OK 87 100 88 100 3.3-5.5 1.8/256=69, 3.6/253=59...(15) ?HB3 LEU 73 + HE1 TRP 72 OK 27 41 100 66 3.4-5.2 195/2.8=17, 1777/1791=17...(8) QD1 LEU 73 + HE1 TRP 72 OK 25 98 25 100 3.6-6.0 2.1/1791=68, 3.1/259=64...(21) QD1 LEU 73 - HE1 TRP 372 far 0 98 0 - 9.8-25.2 Violated in 0 structures by 0.00 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.34 A increased from 5.03 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 3.0-5.1 1791=99, 198/2.8=85...(20) Violated in 0 structures by 0.00 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.50 A increased from 5.40 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HE1 TRP 72 OK 100 100 100 100 2.9-5.6 199/2.8=86, 3.0/253=82...(13) Violated in 6 structures by 0.02 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 5.50 A increased from 4.94 A): 1 out of 9 assignments used, quality = 0.84: HG LEU 87 + HE1 TRP 72 OK 84 85 100 100 4.9-5.8 190/2.8=91, ~8227=66...(8) QE MET 83 - HE1 TRP 72 far 5 90 5 - 5.8-7.1 HB3 GLU 41 - HE1 TRP 72 far 2 99 3 - 5.7-8.0 HG LEU 86 - HE1 TRP 72 far 0 90 0 - 7.0-9.9 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 7.6-9.2 HB2 LEU 86 - HE1 TRP 72 far 0 71 0 - 7.7-10.4 HG LEU 84 - HE1 TRP 72 far 0 60 0 - 9.0-11.5 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 9.1-12.4 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 9.1-9.7 Violated in 9 structures by 0.07 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 3.4-3.5 3.5=100 HB3 ASP 120 - HE22 GLN 371 far 0 99 0 - 7.2-30.1 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 7.8-11.8 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 8.7-12.3 HA ARG 44 - HE22 GLN 371 far 0 83 0 - 9.0-30.4 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 9.3-10.7 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 6 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-2.4 3.5=100 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 7.8-11.8 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 7.9-11.2 HB3 ASP 120 - HE21 GLN 371 far 0 99 0 - 8.2-29.0 HA ARG 44 - HE21 GLN 371 far 0 83 0 - 8.6-29.2 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 4.18 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 3.5-4.0 3.5=100 HG3 GLN 59 - HE22 GLN 371 far 0 71 0 - 6.3-20.6 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 = 0.97: HG3 GLU 67 + HE22 GLN 71 OK 97 100 98 100 3.1-4.3 270/1.7=81, 2467=62...(8) HG3 GLU 114 - HE22 GLN 371 far 0 92 0 - 6.3-29.4 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 7.9-10.1 HG2 PRO 58 - HE22 GLN 371 far 0 99 0 - 8.5-25.6 HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 9.5-12.7 Violated in 1 structures by 0.03 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.4-3.4 3.5=100 HG3 GLN 59 - HE21 GLN 371 far 0 85 0 - 5.4-19.6 Violated in 0 structures by 0.00 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 67 + HE21 GLN 71 OK 100 100 100 100 1.8-3.7 2469=70, 268/1.7=69...(8) HG3 GLU 114 - HE21 GLN 371 far 0 92 0 - 6.5-28.5 HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 6.8-9.4 HG2 PRO 58 - HE21 GLN 371 far 0 99 0 - 8.9-24.5 HG3 GLU 85 - HE21 GLN 371 far 0 100 0 - 9.7-23.6 Violated in 1 structures by 0.01 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + H GLN 71 OK 99 99 100 100 1.7-2.7 2624=78, 2.5/275=66...(10) QB PRO 40 - H GLN 71 far 0 76 0 - 6.4-7.3 HA ARG 44 - H GLN 71 far 0 83 0 - 7.1-8.8 HA ARG 44 - H GLN 371 far 0 83 0 - 8.6-28.6 HG2 GLN 64 - H GLN 71 far 0 95 0 - 9.3-12.1 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 4 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 1.8-3.5 2628=79, 1.8/271=79...(7) HG2 GLU 113 - H GLN 371 far 0 60 0 - 7.1-21.1 HG3 GLN 59 - H GLN 371 far 0 95 0 - 8.0-20.3 HG2 GLU 113 - H GLN 71 far 0 60 0 - 10.0-19.3 Violated in 1 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.92: HD3 ARG 70 + H GLN 71 OK 92 97 95 100 3.2-4.2 3.2/276=79, 1.8/274=78...(9) HD3 PRO 75 - H GLN 71 far 2 71 3 - 5.0-5.7 HD2 ARG 44 - H GLN 371 far 0 57 0 - 6.8-30.2 HD2 ARG 44 - H GLN 71 far 0 57 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.76: HD2 ARG 70 + H GLN 71 OK 76 81 95 100 2.4-3.9 3.2/276=80, 1.8/273=78...(9) HB2 PHE 47 - H GLN 71 far 0 73 0 - 5.4-7.0 HA LEU 73 - H GLN 71 far 0 93 0 - 6.7-7.1 QD ARG 46 - H GLN 71 far 0 100 0 - 7.5-10.3 QD ARG 46 - H GLN 371 far 0 100 0 - 9.5-30.7 Violated in 0 structures by 0.00 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 8 assignments used, quality = 0.96: QB GLN 71 + H GLN 71 OK 96 97 100 99 2.3-2.8 3.2=87, 2.5/271=50...(10) QB GLU 67 - H GLN 71 far 0 98 0 - 4.8-5.9 QB GLN 59 - H GLN 371 far 0 81 0 - 7.0-16.8 QB GLU 114 - H GLN 371 far 0 89 0 - 8.9-24.2 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.0-10.2 HG3 MET 83 - H GLN 71 far 0 85 0 - 9.1-10.8 HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.2-10.3 QG GLU 90 - H GLN 371 far 0 98 0 - 9.5-23.1 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 4 assignments used, quality = 0.68: QB ARG 70 + H GLN 71 OK 68 71 100 96 2.2-3.0 4.0=58, 3.2/222=48...(9) QG PRO 75 - H GLN 71 far 0 89 0 - 6.1-6.8 HB2 GLU 113 - H GLN 371 far 0 95 0 - 7.7-23.6 QB GLU 76 - H GLN 71 far 0 95 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 5.24 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.93: QD1 LEU 84 + H GLN 71 OK 93 93 100 100 4.3-5.1 2996/3.6=84, 8321/222=78...(9) QD1 LEU 87 - H GLN 71 far 2 93 3 - 5.5-8.1 QD2 LEU 45 - H GLN 371 far 2 73 3 - 4.5-28.3 ?HB3 LEU 73 - H GLN 71 lone 1 96 23 6 5.5-6.9 2634/2642=5 QD1 LEU 65 - H GLN 71 far 0 100 0 - 8.5-10.0 QD2 LEU 45 - H GLN 71 far 0 73 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 5.50 A increased from 4.54 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + H GLN 71 OK 99 100 100 99 4.4-5.8 809/2516=87, 2507/271=78...(5) ?HB3 LEU 73 + H GLN 71 OK 29 100 30 96 5.5-6.9 1904/3.6=87, 991/222=52 QD2 LEU 87 - H GLN 71 far 5 60 8 - 5.9-8.4 HG LEU 65 - H GLN 71 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 2.7-3.8 3.9=100 QB GLU 67 + HE21 GLN 71 OK 94 98 98 99 2.4-4.3 2.5/270=69, 2.5/2473=64...(8) QB GLN 59 - HE21 GLN 371 far 2 81 3 - 4.4-16.0 QB GLU 114 - HE21 GLN 371 far 0 89 0 - 5.4-24.3 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 6.4-8.8 Violated in 0 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.97: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.6-4.1 3.9=100 QB GLU 67 - HE22 GLN 71 poor 20 98 20 - 3.6-5.5 QB GLU 114 - HE22 GLN 371 far 0 89 0 - 4.8-25.2 QB GLN 59 - HE22 GLN 371 far 0 81 0 - 5.1-17.1 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 6.3-9.2 Violated in 1 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 68 + HE22 GLN 71 OK 98 100 100 98 2.2-4.7 282/1.7=71, 2507/3.5=60...(6) QG2 VAL 119 - HE22 GLN 371 far 0 96 0 - 9.1-22.5 QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 9.6-12.6 Violated in 1 structures by 0.00 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 68 + HE21 GLN 71 OK 100 100 100 100 2.4-4.5 281/1.7=88, 2507/3.5=68...(7) QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 8.4-11.3 QG2 VAL 119 - HE21 GLN 371 far 0 96 0 - 9.4-21.6 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.6-11.3 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 4 assignments used, quality = 0.74: QD1 LEU 73 + H TRP 72 OK 65 85 78 99 2.9-6.4 4.5/315=70, 2.1/1341=69...(11) ?HB3 LEU 73 + H TRP 72 OK 26 42 100 61 4.2-5.2 1777/1341=16, 226/5.8=12...(10) HB3 ARG 44 - H TRP 72 far 0 100 0 - 5.9-8.7 HB3 ARG 44 - H TRP 372 far 0 100 0 - 8.9-32.2 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 5.50 A increased from 4.86 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 96 + H ILE 100 OK 98 98 100 100 3.2-6.0 3465/4.0=89...(16) QD2 LEU 96 - H ARG 103 far 12 100 13 - 5.3-7.6 QD2 LEU 96 - H ILE 400 far 0 98 0 - 7.4-14.6 QD2 LEU 96 - H ARG 403 far 0 100 0 - 9.8-17.1 Violated in 11 structures by 0.15 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.29 A increased from 4.03 A): 1 out of 7 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 94 95 100 100 1.9-4.3 2.5/276=85, 5.0=64...(9) QD LYS 80 - H GLN 71 far 0 90 0 - 5.4-10.5 QB ARG 48 - H GLN 371 far 0 71 0 - 5.7-25.8 QB LEU 84 - H GLN 71 far 0 100 0 - 6.3-7.8 QE MET 83 - H GLN 71 far 0 90 0 - 6.4-7.4 HB2 LEU 45 - H GLN 371 far 0 100 0 - 7.7-33.8 Violated in 3 structures by 0.01 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.96 A increased from 4.17 A): 1 out of 5 assignments used, quality = 0.59: QG ARG 74 + H GLN 71 OK 59 93 100 63 4.3-4.9 2655/3.6=61, 237/193=7 ?HB3 LEU 73 - H GLN 71 far 1 52 3 - 5.5-6.9 QG ARG 66 - H GLN 71 far 0 85 0 - 6.3-7.8 QB ALA 63 - H GLN 71 far 0 76 0 - 9.2-10.7 QB ALA 63 - H GLN 371 far 0 76 0 - 9.5-18.2 Violated in 0 structures by 0.00 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 1 assignment used, quality = 0.00: HA VAL 104 - H GLY 128 far 0 85 0 - 7.6-20.2 Violated in 20 structures by 9.74 A. 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 2.2-2.5 290=100, 4.6/753=33...(13) H ARG 48 - H LEU 73 far 0 76 0 - 9.2-10.4 Violated in 0 structures by 0.00 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 2.2-2.5 289=98, 753/4.6=33...(13) H ARG 70 - H ARG 74 far 0 60 0 - 4.3-5.1 H GLU 41 - H ARG 74 far 0 63 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.98: H TRP 72 + H ARG 74 OK 98 100 100 98 2.7-3.6 315/290=58, 2671/3.0=47...(10) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.5-7.9 QE PHE 47 - H ARG 74 far 0 87 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 5.42 A increased from 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 74 OK 100 100 100 100 5.1-5.3 305=100, 310/2706=69...(9) Violated in 0 structures by 0.00 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 1.9-2.4 295=100, 1738/1737=34...(9) H LEU 84 - H VAL 77 far 0 68 0 - 7.8-8.6 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 2.4-2.6 307=77, 3.2/1017=37...(9) 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 = 0.98: H VAL 77 + H ARG 78 OK 98 100 100 98 1.9-2.4 293=86, 1737/1738=34...(9) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.25 A increased from 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.9-4.2 306=99, 294/295=81...(8) Violated in 1 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 3.5-4.0 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 3.0=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; 4.86 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 99 4.3-4.7 3.6/295=88, 3.0/296=77...(4) Violated in 0 structures by 0.00 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: HB3 SER 79 - H ARG 78 far 0 100 0 - 5.9-6.8 HD2 PRO 75 - H ARG 78 far 0 100 0 - 6.3-6.7 Violated in 20 structures by 0.97 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 3.0=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 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.50 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.96: HD2 PRO 75 + H VAL 77 OK 96 100 100 97 5.3-5.6 310/294=81, 1735/1737=65...(4) HB3 SER 79 - H VAL 77 far 0 100 0 - 7.9-8.7 HA GLN 71 - H VAL 77 far 0 90 0 - 9.1-9.8 Violated in 10 structures by 0.04 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 5.1-5.3 292=91, 2706/310=65...(9) Violated in 3 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 3.9-4.2 296=100, 295/294=81...(8) H LEU 84 - H GLU 76 far 0 87 0 - 7.5-8.2 Violated in 1 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 2.4-2.6 294=100, 1017/3.2=45...(9) 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 3.1-3.3 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 - 9.9-11.1 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 = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 3.0-3.3 2.2/2719=65, 1.8/311=62...(8) HA GLN 71 - H GLU 76 far 0 73 0 - 6.9-7.8 HB3 SER 79 - H GLU 76 far 0 99 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.82: HD3 PRO 75 + H GLU 76 OK 82 83 100 99 4.0-4.2 1.8/310=79, 2.2/2719=66...(8) QD ARG 74 - H GLU 76 poor 19 100 33 60 4.3-5.5 3.2/1012=39, 5.2/305=33 HD2 ARG 44 - H GLU 376 far 0 92 0 - 7.7-32.5 Violated in 0 structures by 0.00 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; 4.40 A increased from 3.52 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 75 + H ARG 74 OK 100 100 100 100 3.7-4.3 2706=100, 1.8/2704=84...(12) HA GLN 71 + H ARG 74 OK 62 90 100 68 3.9-4.4 3.6/291=55, 2590/2605=15 Violated in 0 structures by 0.00 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 2.2-3.2 2610=97, 319/290=41...(15) Violated in 0 structures by 0.00 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.90: H TRP 72 + H LEU 73 OK 90 97 100 94 2.1-2.4 226=45, 229/2646=32...(11) 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 = 0.59: HD1 TRP 72 + H LEU 73 OK 59 63 100 94 3.6-4.2 3.9/2641=50, 3.9/2646=49...(8) 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 = 0.86: HA ARG 70 + H LEU 73 OK 86 98 100 87 3.2-4.0 2610/290=64...(4) 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 = 0.96: H MET 83 + H SER 79 OK 96 97 100 99 3.0-3.8 349=82, 347/322=57...(6) Violated in 0 structures by 0.00 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 3.5-4.0 4.6=81, 3.0/328=77...(10) H LEU 73 - H SER 79 far 0 92 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.50 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.96: H GLN 82 + H SER 79 OK 96 97 100 99 3.6-4.4 340=90, 1056/1031=67...(6) H GLU 85 - H SER 79 far 0 96 0 - 7.2-8.0 Violated in 2 structures by 0.01 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 4.3-4.5 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 1 assignment used, quality = 0.00: H LEU 87 - H SER 79 far 0 83 0 - 9.1-10.2 Violated in 20 structures by 4.59 A. 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 = 0.91: HB3 SER 79 + H SER 79 OK 91 97 100 93 2.2-3.5 3.6=89, 1.8/330=36, 1354/2934=6 HD2 PRO 75 - H SER 79 far 0 95 0 - 7.9-9.1 Violated in 4 structures by 0.01 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 2.9-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 96 100 100 96 2.2-3.8 3.6=84, 1.8/326=70...(5) HA VAL 77 - H SER 79 far 0 89 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.44 A increased from 3.24 A): 1 out of 1 assignment used, quality = 0.67: HA ARG 78 + H SER 79 OK 67 68 100 99 2.9-3.3 3.6=90, 3.0/1035=51...(7) 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 2.5-3.0 334=100, 1049/4.0=62...(9) H GLU 81 - H LYS 380 far 0 100 0 - 8.3-23.7 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 2.9-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 96 100 100 96 2.2-3.8 3.6=84, 1.8/326=70...(5) HA VAL 77 - H SER 79 far 0 89 0 - 6.8-7.0 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 5 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.1-2.3 3.6=100 HB2 SER 79 + H LYS 80 OK 99 100 100 99 2.9-4.4 4.1=99, 330/4.6=23...(6) HA VAL 77 - H LYS 80 far 0 89 0 - 8.6-9.4 HA GLU 41 - H LYS 380 far 0 73 0 - 8.9-31.3 HB2 SER 79 - H LYS 380 far 0 100 0 - 9.2-25.6 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 6 assignments used, quality = 1.00: HB3 SER 79 + H LYS 80 OK 100 100 100 100 3.1-4.1 4.1=100 HD2 PRO 75 - H LYS 80 far 0 100 0 - 6.2-7.2 HA ARG 46 - H LYS 380 far 0 93 0 - 8.0-31.3 HB3 SER 111 - H LYS 80 far 0 100 0 - 9.2-11.9 HB3 SER 79 - H LYS 380 far 0 100 0 - 9.6-26.7 HA GLN 91 - H LYS 380 far 0 71 0 - 10.0-26.4 Violated in 0 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.7-2.9 2.9=100 HA LEU 84 - H LYS 80 far 0 78 0 - 6.9-8.0 HA LEU 45 - H LYS 380 far 0 78 0 - 7.4-31.9 HA ARG 66 - H LYS 80 far 0 92 0 - 9.1-10.1 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 2 assignments used, quality = 0.99: H LYS 80 + H GLU 81 OK 99 100 100 99 2.5-3.0 329=69, 4.0/1049=50...(9) H LYS 80 - H GLU 381 far 0 100 0 - 8.3-23.7 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 6 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 2.1-2.7 339=82, 1062/3.7=36...(12) H GLU 85 - H GLU 81 far 0 96 0 - 4.8-5.4 H ALA 42 - H GLU 381 far 0 92 0 - 7.3-31.0 H ALA 43 - H GLU 381 far 0 100 0 - 8.1-28.6 H GLN 82 - H GLU 381 far 0 97 0 - 8.2-23.3 H GLU 85 - H GLU 381 far 0 96 0 - 9.8-20.3 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 = 0.94: H MET 83 + H GLU 81 OK 94 95 100 100 4.0-4.7 350=89, 347/335=78...(7) Violated in 3 structures by 0.02 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.95: H LEU 84 + H GLU 81 OK 95 97 100 98 4.4-5.1 2917/2.9=68, 353/336=66...(4) H ARG 78 - H GLU 81 far 0 97 0 - 7.5-8.4 H CYS 49 - H GLU 381 far 0 97 0 - 9.2-28.5 Violated in 3 structures by 0.01 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: H MET 83 + H GLN 82 OK 99 99 100 100 2.2-2.7 347=96, 4.5/1056=37...(9) 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 2 assignments used, quality = 0.96: H GLU 81 + H GLN 82 OK 96 97 100 100 2.1-2.7 335=93, 3.7/1062=41...(12) H GLU 81 - H GLN 382 far 0 97 0 - 8.2-23.3 Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 4.47 A increased from 3.98 A): 1 out of 1 assignment used, quality = 0.93: H SER 79 + H GLN 82 OK 93 93 100 99 3.6-4.4 322=89, 1031/1056=64...(6) Violated in 3 structures by 0.01 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.9-2.9 2.9=100 HA GLN 91 - H GLN 382 far 0 60 0 - 9.3-26.7 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 = 0.96: HA SER 79 + H GLN 82 OK 85 100 100 85 4.0-4.4 3.0/340=64, 344/335=27...(5) HB2 SER 79 + H GLN 82 OK 77 100 100 77 2.0-3.9 3.6/340=56, 344/335=28...(5) 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; 4.58 A increased from 3.85 A): 2 out of 5 assignments used, quality = 1.00: HB2 SER 79 + H GLU 81 OK 98 100 100 98 2.3-5.0 1.8/346=90, 4.1/334=58...(5) HA SER 79 + H GLU 81 OK 96 100 100 96 3.7-4.6 3.0/346=73, 3.6/334=65...(5) HA GLU 41 - H GLU 381 far 0 73 0 - 7.8-30.1 HB2 SER 79 - H GLU 381 far 0 100 0 - 8.4-26.1 HA SER 79 - H GLU 381 far 0 100 0 - 9.7-24.7 Violated in 0 structures by 0.00 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.8-2.9 2.9=100 HA GLU 81 - H GLU 381 far 0 100 0 - 6.9-22.7 HA2 GLY 110 - H GLU 81 far 0 95 0 - 7.8-12.5 HD3 PRO 112 - H GLU 81 far 0 68 0 - 8.1-10.0 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 9 assignments used, quality = 0.74: HB3 SER 79 + H GLU 81 OK 74 89 100 83 2.5-3.8 4.1/334=46, 2846=37...(5) HA GLN 82 - H GLU 81 far 0 65 0 - 4.7-5.3 HB3 SER 111 - H GLU 81 far 0 93 0 - 6.7-9.2 HA ARG 46 - H GLU 381 far 0 100 0 - 7.5-29.8 HA GLN 91 - H GLU 381 far 0 97 0 - 7.7-25.7 HD2 PRO 75 - H GLU 81 far 0 83 0 - 8.1-9.0 HB3 SER 79 - H GLU 381 far 0 89 0 - 8.4-25.0 HA GLN 82 - H GLU 381 far 0 65 0 - 9.5-23.5 HB3 SER 111 - H GLU 381 far 0 93 0 - 9.6-21.6 Violated in 0 structures by 0.00 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.92: H GLN 82 + H MET 83 OK 92 97 100 96 2.2-2.7 338=74, 1056/4.5=29...(9) H GLU 85 - H MET 83 far 0 96 0 - 4.0-4.7 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 99 2.6-2.8 353=85, 1078/4.0=36...(14) H ARG 78 - H MET 83 far 0 68 0 - 5.7-6.4 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 3.0-3.8 320=96, 322/347=63...(6) H LEU 89 - H MET 83 far 0 73 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.80 A increased from 4.52 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H MET 83 OK 100 100 100 100 4.0-4.7 336=94, 335/347=84...(7) Violated in 2 structures by 0.01 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 2.8-2.9 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 2 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.5-3.6 3.6=100 HA ARG 46 - H MET 383 far 0 71 0 - 9.2-31.7 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 2.6-2.8 348=94, 4.0/1078=39...(14) Violated in 0 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.99: H GLU 85 + H LEU 84 OK 99 100 100 99 2.9-3.2 355=90, 1087/1079=55...(9) H GLN 82 - H LEU 84 far 7 68 10 - 3.7-4.2 Violated in 1 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + H GLU 85 OK 100 100 100 100 2.9-3.2 354=100, 1079/1087=58...(10) H CYS 49 - H GLU 385 far 0 71 0 - 6.8-26.1 H ARG 78 - H GLU 85 far 0 68 0 - 9.5-10.3 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 = 0.92: H MET 83 + H GLU 85 OK 92 95 100 98 4.0-4.7 353/354=82, 3014/1087=59...(6) Violated in 1 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.83 A increased from 4.54 A): 1 out of 1 assignment used, quality = 0.99: H LEU 87 + H GLU 85 OK 99 100 100 99 4.1-4.9 363/360=81, 3017/3.6=62...(8) Violated in 1 structures by 0.00 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 99 2.7-2.9 360=91, 3009/1087=35...(8) HZ PHE 47 - H GLU 85 far 0 76 0 - 7.1-8.3 HZ PHE 47 - H GLU 385 far 0 76 0 - 8.9-21.1 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 2 assignments used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 2.4-2.8 363=94, 1108/1096=33...(15) H ARG 46 - H LEU 386 far 0 76 0 - 9.2-29.5 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 = 0.99: H GLU 85 + H LEU 86 OK 99 100 100 99 2.7-2.9 358=94, 1087/3009=36...(8) H GLN 82 - H LEU 86 far 0 68 0 - 5.4-6.2 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 3 assignments used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.8-4.2 354/360=79, 1079/3009=71...(7) H CYS 49 - H LEU 386 far 0 87 0 - 8.7-27.6 H ARG 78 - H LEU 86 far 0 85 0 - 10.0-10.6 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 3.4-4.4 364/359=73, 372/3.6=62...(13) Violated in 3 structures by 0.01 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 2.4-2.8 359=100, 1096/1108=34...(15) HZ PHE 47 - H LEU 87 far 0 92 0 - 4.0-4.7 HD1 TRP 72 - H LEU 87 far 0 87 0 - 9.5-10.0 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 = 0.95: H VAL 88 + H LEU 87 OK 95 96 100 100 2.1-2.5 369=88, 1123/1104=38...(14) 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 2.6-3.3 401=98, 1130/3.9=47...(10) H LEU 68 - H VAL 88 far 0 100 0 - 7.0-8.6 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 3 assignments used, quality = 0.94: H LEU 89 + H LEU 87 OK 94 99 100 95 3.7-4.7 365/369=73, 4.1/1107=57...(4) H LEU 68 - H LEU 87 far 0 100 0 - 9.1-10.2 H SER 79 - H LEU 87 far 0 71 0 - 9.1-10.2 Violated in 4 structures by 0.02 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 3.7-4.8 405=100, 404/401=78...(8) H ALA 63 - H VAL 88 far 0 90 0 - 8.8-10.7 H GLU 90 - H VAL 388 far 0 100 0 - 9.5-21.1 Violated in 3 structures by 0.01 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.93: H GLN 91 + H VAL 88 OK 79 85 100 93 4.3-4.8 4.6/405=51, 1159/4.0=49...(4) H GLU 85 + H VAL 88 OK 65 65 100 100 4.4-4.9 3.0/372=82, 4.5/362=57...(9) H GLN 91 - H VAL 388 far 0 85 0 - 9.8-21.0 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 2 assignments used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.1-2.5 364=96, 1104/1123=42...(15) H ARG 46 - H VAL 388 far 0 76 0 - 9.7-28.0 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 2 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.4-4.4 362=98, 359/369=73...(13) HZ PHE 47 + H VAL 88 OK 92 92 100 100 2.6-3.7 321=84, 88/3.0=75...(13) 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 3 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.4-3.6 3.6=100 HA ALA 95 - H VAL 388 far 0 100 0 - 9.8-22.2 HA LEU 87 - H VAL 388 far 0 100 0 - 9.9-23.1 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 4 assignments used, quality = 0.98: HA GLU 85 + H VAL 88 OK 98 98 100 100 3.4-4.1 3045=97, 3151/1121=60...(5) HA GLU 90 - H VAL 88 far 0 65 0 - 6.6-7.3 HA GLU 90 - H VAL 388 far 0 65 0 - 7.9-22.8 HA LEU 68 - H VAL 88 far 0 100 0 - 8.3-9.9 Violated in 3 structures by 0.02 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.7-2.8 3.0=100 HA LEU 93 - H VAL 88 far 0 60 0 - 9.6-11.4 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 3.5-3.6 3.6=100 HA GLU 67 - H LEU 87 far 0 71 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: HA VAL 88 - H LEU 87 far 0 92 0 - 4.8-5.0 HA2 GLY 94 - H LEU 387 far 0 68 0 - 9.7-26.1 Violated in 20 structures by 1.05 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.45 A increased from 5.12 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 5.1-5.4 2.9/359=98, 3.6/362=79...(4) Violated in 0 structures by 0.00 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 67 - H LEU 86 far 0 89 0 - 9.9-12.0 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 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 5.27 A increased from 4.68 A): 0 out of 6 assignments used, quality = 0.00: HA GLN 82 - H LEU 86 lone 2 100 100 2 4.4-5.1 220/3.9=2 HA LEU 89 - H LEU 86 far 0 83 0 - 6.7-7.6 HA PRO 112 - H LEU 86 far 0 73 0 - 8.0-9.6 HA ARG 46 - H LEU 386 far 0 71 0 - 8.4-29.0 HA GLN 91 - H LEU 386 far 0 93 0 - 9.4-25.2 HA GLN 91 - H LEU 86 far 0 93 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.90: HA MET 83 + H LEU 86 OK 90 99 100 91 3.3-3.8 3062/4.3=44, 3.6/361=43...(7) HD2 PRO 109 - H LEU 86 far 0 99 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 8 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.5-4.0 3.6/360=68, 2.5/3009=68...(10) HD3 PRO 112 - H LEU 86 far 0 63 0 - 5.2-6.2 HA LYS 80 - H LEU 86 far 0 96 0 - 5.5-7.3 HA ARG 66 - H LEU 86 far 0 78 0 - 6.3-7.9 HA LEU 45 - H LEU 386 far 0 92 0 - 7.5-30.8 HA LEU 62 - H LEU 86 far 0 100 0 - 9.3-10.7 HA2 GLY 94 - H LEU 386 far 0 81 0 - 9.4-26.6 HA3 GLY 94 - H LEU 386 far 0 97 0 - 9.9-27.5 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 4 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.8 3.0=100 HA ALA 42 - H GLU 385 far 0 83 0 - 8.7-30.6 HA ALA 63 - H GLU 85 far 0 78 0 - 8.7-12.5 HA ALA 63 - H GLU 385 far 0 78 0 - 8.9-16.9 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 3.73 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 82 - H GLU 85 far 7 96 8 - 4.1-5.1 HA LEU 89 - H GLU 85 far 0 100 0 - 6.6-8.0 HA GLN 91 - H GLU 385 far 0 60 0 - 7.0-23.6 HA LEU 65 - H GLU 85 far 0 76 0 - 9.1-10.1 Violated in 20 structures by 0.81 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 9 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.5-3.6 3.6=100 HD3 PRO 112 - H GLU 85 far 11 63 18 - 4.2-5.7 HA LYS 80 - H GLU 85 far 7 96 8 - 4.2-5.7 HA ARG 66 - H GLU 85 far 0 78 0 - 4.9-6.5 HA LEU 45 - H GLU 385 far 0 92 0 - 5.0-28.9 HA2 GLY 94 - H GLU 385 far 0 81 0 - 8.0-25.2 HA GLU 113 - H GLU 85 far 0 83 0 - 8.4-10.9 HA LEU 62 - H GLU 85 far 0 100 0 - 8.5-10.2 HA3 GLY 94 - H GLU 385 far 0 97 0 - 8.8-26.2 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 2.7-2.8 3.0=100 HA LYS 80 + H LEU 84 OK 88 96 100 92 1.9-3.7 2861/3025=32...(13) HA ARG 66 - H LEU 84 far 0 78 0 - 5.5-6.7 HA LEU 45 - H LEU 384 far 0 92 0 - 7.1-31.0 HD3 PRO 112 - H LEU 84 far 0 63 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 5.26 A increased from 4.95 A): 1 out of 6 assignments used, quality = 0.99: H GLN 64 + HE22 GLN 64 OK 99 99 100 100 2.2-5.4 188/1.7=91, 907/3.5=88...(8) H LEU 62 - HE22 GLN 64 far 5 100 5 - 2.2-8.4 H LEU 62 - HE22 GLN 364 far 5 100 5 - 3.1-14.9 H GLN 64 - HE22 GLN 364 far 5 99 5 - 4.7-18.4 H LEU 93 - HE22 GLN 64 far 0 97 0 - 8.4-13.5 H LEU 93 - HE22 GLN 364 far 0 97 0 - 9.9-16.7 Violated in 2 structures by 0.01 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 4.30 A increased from 3.44 A): 1 out of 12 assignments used, quality = 0.93: HA GLU 60 + H ALA 63 OK 93 97 100 96 3.0-4.6 2225/900=74, 3.6/178=70...(5) HA GLU 60 - H ALA 363 far 10 97 10 - 2.1-11.3 HA ALA 117 - H ALA 363 far 5 99 5 - 4.6-16.8 HA2 GLY 57 - H ALA 363 far 0 68 0 - 7.0-12.6 HA ALA 117 - H ALA 63 far 0 99 0 - 7.5-13.6 HA GLU 53 - H ALA 363 far 0 100 0 - 7.6-17.7 HA GLU 67 - H ALA 363 far 0 78 0 - 7.7-17.5 HA2 GLY 57 - H ALA 63 far 0 68 0 - 7.8-9.9 HA GLU 67 - H ALA 63 far 0 78 0 - 8.1-9.5 HA THR 56 - H ALA 363 far 0 85 0 - 9.4-15.4 HA THR 56 - H ALA 63 far 0 85 0 - 9.4-12.4 HA GLU 53 - H ALA 63 far 0 100 0 - 9.5-14.0 Violated in 3 structures by 0.05 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 12 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 HA ALA 63 - H ALA 363 far 5 100 5 - 2.7-13.0 HA GLU 114 - H ALA 363 far 0 92 0 - 4.3-17.4 HA GLN 64 - H ALA 63 far 0 87 0 - 5.1-5.8 HA GLN 64 - H ALA 363 far 0 87 0 - 5.2-16.2 HA TYR 52 - H ALA 63 far 0 100 0 - 6.4-10.8 HA TYR 52 - H ALA 363 far 0 100 0 - 6.7-14.9 HD2 PRO 58 - H ALA 363 far 0 97 0 - 7.4-14.3 HA GLU 114 - H ALA 63 far 0 92 0 - 7.6-14.3 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.5-10.7 HA GLU 85 - H ALA 63 far 0 60 0 - 9.0-11.0 HA GLU 85 - H ALA 363 far 0 60 0 - 9.8-15.9 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 14 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.3-3.6 3.6=100 HA GLU 113 - H ALA 63 far 12 83 15 - 3.3-10.4 HA GLU 113 - H ALA 363 poor 7 83 33 24 2.8-13.4 3837/905=12, 1696/2.9=6...(4) HA2 GLY 94 - H ALA 363 far 0 81 0 - 6.3-15.1 HA LEU 62 - H ALA 363 far 0 100 0 - 6.5-10.2 HA ARG 66 - H ALA 63 far 0 78 0 - 6.9-8.0 HD3 PRO 112 - H ALA 63 far 0 63 0 - 7.2-10.3 HA ARG 66 - H ALA 363 far 0 78 0 - 7.2-14.4 HA3 GLY 94 - H ALA 363 far 0 97 0 - 7.5-15.7 HD3 PRO 112 - H ALA 363 far 0 63 0 - 8.1-13.8 HA LEU 93 - H ALA 63 far 0 68 0 - 8.1-11.7 HA LEU 93 - H ALA 363 far 0 68 0 - 8.6-13.3 HA2 GLY 94 - H ALA 63 far 0 81 0 - 9.5-11.5 HA LEU 45 - H ALA 363 far 0 92 0 - 9.8-22.6 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 6 assignments used, quality = 0.00: HA ALA 117 - H GLN 364 far 0 73 0 - 4.5-18.4 HB THR 56 - H GLN 364 far 0 71 0 - 7.4-17.6 HA THR 56 - H GLN 364 far 0 96 0 - 7.5-17.1 HA THR 56 - H GLN 64 far 0 96 0 - 8.8-12.9 HB THR 56 - H GLN 64 far 0 71 0 - 9.1-12.1 HA ALA 117 - H GLN 64 far 0 73 0 - 9.5-16.1 Violated in 20 structures by 3.07 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 10 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.5-2.9 2.9=100 HA ALA 63 + H GLN 64 OK 70 73 100 96 3.1-3.6 3.6=66, 2.1/1697=65...(6) HA ALA 63 - H GLN 364 far 0 73 0 - 4.1-15.4 HA PHE 50 - H GLN 64 far 0 90 0 - 4.9-10.4 HA PHE 50 - H GLN 364 far 0 90 0 - 5.2-20.2 HD2 PRO 112 - H GLN 364 far 0 99 0 - 7.0-16.5 HA TYR 52 - H GLN 364 far 0 73 0 - 7.2-17.1 HA TYR 52 - H GLN 64 far 0 73 0 - 7.2-10.8 HD2 PRO 112 - H GLN 64 far 0 99 0 - 8.1-12.4 HA GLN 64 - H GLN 364 far 0 100 0 - 8.4-18.9 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 5.50 A increased from 4.93 A): 1 out of 6 assignments used, quality = 0.90: HA GLN 64 + HE22 GLN 64 OK 90 95 95 100 3.9-6.2 5.1=100 HA PHE 50 - HE22 GLN 364 far 10 99 10 - 5.1-21.6 HA PHE 50 - HE22 GLN 64 far 2 99 3 - 5.9-9.8 HA GLN 64 - HE22 GLN 364 far 0 95 0 - 6.7-21.0 HD2 PRO 112 - HE22 GLN 364 far 0 100 0 - 8.5-19.2 HD2 PRO 112 - HE22 GLN 64 far 0 100 0 - 9.3-16.4 Violated in 12 structures by 0.19 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 5.50 A increased from 4.68 A): 2 out of 9 assignments used, quality = 1.00: HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.7-5.5 5.1=100 HA ALA 63 + HE21 GLN 64 OK 20 73 28 99 5.2-7.5 2.1/917=90, 3.6/188=78, ~926=62 HA PHE 50 - HE21 GLN 364 far 5 90 5 - 5.4-20.6 HA PHE 50 - HE21 GLN 64 far 5 90 5 - 5.6-8.7 HA ALA 63 - HE21 GLN 364 far 4 73 5 - 4.5-16.7 HA TYR 52 - HE21 GLN 64 lone 0 73 28 1 5.3-8.3 HA GLN 64 - HE21 GLN 364 far 0 100 0 - 6.6-19.6 HA TYR 52 - HE21 GLN 364 far 0 73 0 - 6.9-16.4 HD2 PRO 112 - HE21 GLN 364 far 0 99 0 - 8.4-18.9 Violated in 0 structures by 0.00 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.90: H ARG 46 + H PHE 47 OK 90 99 100 92 2.3-2.8 3.4/677=43, 4.6=39...(8) Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.03 A): 0 out of 2 assignments used, quality = 0.00: H GLU 60 - H GLY 357 far 17 98 18 - 4.8-11.7 H GLU 60 - H GLY 57 far 12 98 13 - 5.3-7.0 Violated in 17 structures by 0.76 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 7 assignments used, quality = 0.00: HE22 GLN 59 - H GLY 57 far 2 96 3 - 4.6-10.7 HE22 GLN 59 - H GLY 357 far 2 96 3 - 5.2-15.8 HZ PHE 92 - H GLY 357 far 0 97 0 - 5.8-13.2 HZ PHE 92 - H GLY 57 far 0 97 0 - 6.9-9.5 QD PHE 92 - H GLY 357 far 0 90 0 - 8.2-11.3 QD PHE 92 - H GLY 57 far 0 90 0 - 8.4-10.2 H PHE 50 - H GLY 357 far 0 99 0 - 8.4-17.1 Violated in 20 structures by 1.73 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + H GLY 57 OK 95 96 100 99 1.6-4.0 48/4.8=55, 2183/2185=53...(16) QE TYR 52 + H GLY 357 OK 44 96 68 68 2.5-7.8 2160/4.7=18, 2180/4.7=17...(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 = 0.99: H VAL 88 + H LEU 89 OK 99 100 100 100 2.6-3.3 365=95, 3.9/1130=47...(9) Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 47 - H GLU 90 far 0 99 0 - 5.3-6.2 HH2 TRP 72 - H GLU 90 far 0 76 0 - 6.8-7.9 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 8.9-10.0 H GLU 67 - H GLU 390 far 0 95 0 - 9.6-19.3 Violated in 20 structures by 0.95 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.86: H GLN 91 + H GLU 90 OK 86 98 100 88 2.5-2.9 1157/1143=54, 4.6=51...(6) H ALA 115 - H GLU 90 far 0 83 0 - 6.3-7.8 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 3 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.6-3.1 412=94, 1131/1146=44...(10) H ALA 116 - H GLU 90 far 0 100 0 - 7.9-9.5 H LEU 89 - H GLU 390 far 0 100 0 - 8.9-20.3 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 2 assignments used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 3.7-4.8 367=91, 401/404=74...(8) H VAL 88 - H GLU 390 far 0 100 0 - 9.5-21.1 Violated in 5 structures by 0.04 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.93: H PHE 92 + H GLU 90 OK 93 95 100 98 4.1-4.6 413/403=78, 2935/3.6=60...(6) 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 = 0.84: HA LEU 87 + H GLU 90 OK 84 100 100 84 3.4-4.1 3.6/405=49, 3204/1143=46 HA ALA 95 - H GLU 390 far 0 100 0 - 9.4-22.3 Violated in 0 structures by 0.00 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.67 A increased from 4.40 A): 1 out of 1 assignment used, quality = 0.86: HA LEU 86 + H GLU 90 OK 86 96 100 90 4.0-4.8 3087=60, 1886/1146=51 Violated in 2 structures by 0.01 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.8 3.0=100 HA GLU 85 - H GLU 90 far 0 81 0 - 4.4-5.6 HA GLU 85 - H GLU 390 far 0 81 0 - 7.1-20.2 HA GLU 90 - H GLU 390 far 0 92 0 - 9.0-24.5 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 11 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.5-3.6 3.6=100 HA GLN 91 - H GLU 90 far 0 65 0 - 4.9-5.5 HA ALA 115 - H GLU 90 far 0 99 0 - 6.4-8.5 HA LEU 65 - H GLU 90 far 0 71 0 - 8.1-9.5 HA ALA 116 - H GLU 90 far 0 87 0 - 8.9-11.0 HA GLN 82 - H GLU 90 far 0 97 0 - 9.0-10.3 HA LEU 89 - H GLU 390 far 0 99 0 - 9.3-19.8 HA GLN 91 - H GLU 390 far 0 65 0 - 9.5-23.9 HA GLN 82 - H GLU 390 far 0 97 0 - 9.6-24.9 HA GLN 59 - H GLU 90 far 0 95 0 - 9.7-12.7 HA GLN 59 - H GLU 390 far 0 95 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 5.50 A increased from 4.88 A): 1 out of 16 assignments used, quality = 0.62: HD3 PRO 112 + H GLU 90 OK 62 65 100 95 4.2-5.9 470/404=79, 3753/4.8=37...(6) HA GLU 113 - H GLU 390 far 2 85 3 - 5.9-16.4 HA LEU 62 - H GLU 90 far 0 100 0 - 6.3-9.3 HD3 PRO 112 - H GLU 390 far 0 65 0 - 6.4-18.7 HA2 GLY 94 - H GLU 90 far 0 78 0 - 6.5-9.4 HA LEU 93 - H GLU 90 far 0 65 0 - 7.1-8.1 HA LEU 84 - H GLU 90 far 0 90 0 - 7.3-8.0 HA3 GLY 94 - H GLU 90 far 0 98 0 - 7.5-10.1 HA2 GLY 94 - H GLU 390 far 0 78 0 - 7.6-24.6 HA ARG 66 - H GLU 90 far 0 81 0 - 7.7-9.2 HA LEU 62 - H GLU 390 far 0 100 0 - 7.8-16.7 HA ARG 66 - H GLU 390 far 0 81 0 - 7.9-18.1 HA3 GLY 94 - H GLU 390 far 0 98 0 - 8.2-25.4 HA LEU 84 - H GLU 390 far 0 90 0 - 9.1-21.0 HA LYS 80 - H GLU 390 far 0 97 0 - 9.8-21.4 HA GLU 113 - H GLU 90 far 0 85 0 - 9.8-10.5 Violated in 11 structures by 0.11 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 9 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.6-3.1 404=97, 1146/1131=44...(10) H ALA 117 - H GLN 401 far 0 87 0 - 6.1-23.8 H GLY 94 - H LEU 89 far 0 87 0 - 7.0-8.7 H GLY 94 - H LEU 389 far 0 87 0 - 7.8-21.4 H GLY 94 - H GLN 101 far 0 70 0 - 7.8-8.5 H ALA 63 - H LEU 89 far 0 60 0 - 7.9-10.4 H GLU 90 - H LEU 389 far 0 97 0 - 8.9-20.3 H ALA 117 - H GLN 101 far 0 87 0 - 9.8-12.2 H ALA 117 - H LEU 89 far 0 100 0 - 9.9-11.5 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 = 0.98: H PHE 92 + H GLN 91 OK 98 99 100 99 2.2-2.6 420=85, 4.1/1158=29...(11) Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.94 A increased from 4.65 A): 1 out of 10 assignments used, quality = 0.91: HA ARG 48 + HE21 GLN 91 OK 91 97 100 95 2.7-4.9 1996=82, 1995/1.7=66, ~1162=11 HD3 PRO 112 - HE21 GLN 391 far 2 89 3 - 5.5-19.0 HA ARG 66 - HE21 GLN 391 far 2 76 3 - 5.3-20.3 HA GLU 113 - HE21 GLN 391 far 2 71 3 - 2.9-14.3 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 8.5-11.4 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 8.9-11.2 HD3 PRO 58 - HE21 GLN 391 far 0 99 0 - 9.1-11.9 HA GLU 81 - HE21 GLN 391 far 0 97 0 - 9.3-22.8 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 9.7-11.5 HA GLU 113 - HE21 GLN 91 far 0 71 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 11 assignments used, quality = 1.00: HA GLN 91 + HE21 GLN 91 OK 100 100 100 100 2.8-4.4 5.0=100 HA PHE 92 + HE21 GLN 91 OK 59 81 100 73 2.6-4.6 3232/1064=47...(5) HA GLN 59 - HE21 GLN 391 far 9 90 10 - 4.6-12.1 HA PRO 112 - HE21 GLN 391 far 5 99 5 - 3.9-17.0 HB3 SER 111 - HE21 GLN 391 far 0 78 0 - 6.6-20.7 HA PHE 92 - HE21 GLN 391 far 0 81 0 - 6.9-16.8 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.6-9.5 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 7.6-12.6 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 8.0-10.4 HA GLN 105 - HE21 GLN 91 far 0 100 0 - 9.8-12.5 HA GLN 91 - HE21 GLN 391 far 0 100 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 1 out of 5 assignments used, quality = 0.83: HA ALA 95 + HE21 GLN 91 OK 83 95 88 100 3.8-5.3 2.1/1064=96, ~1719=73...(6) HA CYS 49 - HE21 GLN 91 lone 1 85 70 1 4.6-6.3 HA ALA 95 - HE21 GLN 391 far 0 95 0 - 7.8-17.3 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 8.0-9.5 HA CYS 49 - HE21 GLN 391 far 0 85 0 - 9.1-24.7 Violated in 0 structures by 0.00 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 3 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 - 6.8-9.7 HE21 GLN 91 - HE22 GLN 391 far 0 99 0 - 8.8-20.2 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 2 assignments used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 91 - HE21 GLN 391 far 0 99 0 - 8.8-20.2 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 5 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.3-3.1 421=99, 444/429=53...(12) H LEU 62 - H PHE 92 far 0 81 0 - 4.6-7.0 H LEU 62 - H PHE 392 far 0 81 0 - 6.6-12.7 H GLN 64 - H PHE 92 far 0 96 0 - 6.7-9.2 H GLN 64 - H PHE 392 far 0 96 0 - 8.1-14.3 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 4 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.2-2.6 413=99, 1158/4.1=33...(11) H ALA 115 - H PHE 92 far 0 65 0 - 7.1-8.4 H ALA 115 - H PHE 392 far 0 65 0 - 8.2-18.2 H VAL 119 - H PHE 92 far 0 89 0 - 9.8-11.2 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 2.3-3.1 419=96, 429/444=52...(12) 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 7 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.7-3.0 438=93, 4.0/1176=37...(17) H LEU 62 - H GLY 94 far 0 81 0 - 5.8-8.6 H LEU 62 - H GLY 394 far 0 81 0 - 5.8-13.9 H GLN 64 - H GLY 394 far 0 96 0 - 8.6-15.9 H GLN 64 - H GLY 94 far 0 96 0 - 9.3-11.1 H LEU 93 - H GLY 394 far 0 99 0 - 9.5-20.3 HE1 HIS 51 - H GLY 94 far 0 89 0 - 10.0-11.8 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 5 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.3-2.8 431=100, 1177/2.9=34...(17) H ALA 61 - H ALA 95 far 0 97 0 - 4.3-7.3 H ALA 117 - H ALA 395 far 0 85 0 - 4.4-17.8 H ALA 61 - H ALA 395 far 0 97 0 - 6.0-11.4 H ALA 117 - H ALA 95 far 0 85 0 - 9.9-12.1 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 10 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.9-4.2 4.5=100 HE22 GLN 59 - H PHE 392 far 2 100 3 - 4.8-14.4 H LEU 96 - H PHE 92 far 0 71 0 - 6.5-8.5 H PHE 50 - H PHE 92 far 0 92 0 - 6.8-8.6 QD PHE 92 - H PHE 392 far 0 99 0 - 7.4-13.1 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.7-7.9 H PHE 50 - H PHE 392 far 0 92 0 - 8.4-21.0 HZ PHE 92 - H PHE 392 far 0 87 0 - 8.6-14.3 H LEU 96 - H PHE 392 far 0 71 0 - 9.0-18.0 HE22 GLN 59 - H PHE 92 far 0 100 0 - 9.3-12.9 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 = 0.92: QE PHE 47 + H PHE 92 OK 92 100 93 100 4.5-5.6 2397/2401=77...(10) H GLU 67 - H PHE 92 far 0 81 0 - 8.7-9.5 H GLU 67 - H PHE 392 far 0 81 0 - 9.1-16.1 Violated in 1 structures by 0.01 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.38 A increased from 5.06 A): 1 out of 5 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 4.5-5.5 449/3.0=92, 431/430=76...(9) HE21 GLN 59 - H PHE 392 far 2 100 3 - 5.4-15.6 HE21 GLN 101 - H PHE 92 far 0 100 0 - 6.8-9.1 H ALA 95 - H PHE 392 far 0 100 0 - 7.8-18.2 HE21 GLN 59 - H PHE 92 far 0 100 0 - 9.4-13.2 Violated in 5 structures by 0.02 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 11 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.3-3.6 3.6=97, 3.0/413=55...(8) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.7-2.7 3.0=100 HA PRO 112 - H PHE 92 far 0 100 0 - 4.2-5.7 HA GLN 59 - H PHE 392 far 0 76 0 - 5.9-12.7 HA PRO 112 - H PHE 392 far 0 100 0 - 6.2-16.4 HA GLN 59 - H PHE 92 far 0 76 0 - 6.5-9.7 HB3 SER 111 - H PHE 392 far 0 92 0 - 8.1-19.6 HB3 SER 111 - H PHE 92 far 0 92 0 - 8.7-10.1 HA GLN 105 - H PHE 92 far 0 100 0 - 8.7-10.4 HA GLN 91 - H PHE 392 far 0 98 0 - 8.9-20.6 HA PHE 92 - H PHE 392 far 0 93 0 - 9.1-16.0 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.43: HA LEU 62 + H PHE 92 OK 43 73 68 87 2.9-6.0 4.0/2317=47, 1852/4.5=30...(11) HA LEU 93 - H PHE 92 far 5 100 5 - 4.8-5.6 HA2 GLY 94 - H PHE 92 far 0 100 0 - 5.1-6.2 HA LEU 62 - H PHE 392 far 0 73 0 - 6.3-13.8 HA2 GLY 94 - H PHE 392 far 0 100 0 - 6.3-20.9 HA LEU 84 - H PHE 92 far 0 99 0 - 8.6-9.2 Violated in 7 structures by 0.35 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.85: HB2 PHE 92 + H PHE 92 OK 85 89 100 96 2.3-2.6 4.1=53, 1.8/3247=48...(12) HD2 ARG 66 - H PHE 392 far 0 100 0 - 5.2-14.1 HD2 ARG 66 - H PHE 92 far 0 100 0 - 7.3-11.6 HB2 CYS 49 - H PHE 392 far 0 100 0 - 7.6-25.3 HB2 PHE 92 - H PHE 392 far 0 89 0 - 9.7-16.7 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 2 assignments used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 99 3.5-4.5 419/422=76, 3.6/1861=66...(8) H PHE 92 - H GLY 394 far 0 99 0 - 8.4-19.8 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 3 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.3-2.8 423=98, 2.9/1177=33...(17) HE21 GLN 101 - H GLY 94 far 0 100 0 - 4.1-5.0 HE21 GLN 59 - H GLY 394 far 0 100 0 - 4.3-17.1 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.66 A increased from 4.39 A): 2 out of 5 assignments used, quality = 1.00: H LEU 96 + H GLY 94 OK 96 100 98 99 3.6-5.3 4.6/431=63, 3.6/1177=62...(8) QD PHE 92 + H GLY 94 OK 91 93 98 100 3.3-5.2 4.6/422=61, 2.5/437=60...(12) HE22 GLN 59 - H GLY 394 far 4 87 5 - 3.3-16.1 QD PHE 92 - H GLY 394 far 0 93 0 - 5.4-14.9 HE22 GLN 59 - H GLY 94 far 0 87 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 3 out of 3 assignments used, quality = 0.99: HE22 GLN 101 + H GLY 94 OK 95 96 100 99 3.8-5.1 ~455=59, 3302/2.9=58...(9) HE22 GLN 105 + H GLY 94 OK 62 99 73 86 4.1-6.0 1230/4.6=47, 1231/4.6=41...(6) HE21 GLN 91 + H GLY 94 OK 43 60 88 82 3.0-4.5 5.0/1861=48...(6) Violated in 0 structures by 0.00 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 4.7-5.4 3.0/431=97, 2.1/1177=93...(6) HA ALA 95 - H GLY 394 far 0 100 0 - 7.8-18.3 HA LEU 87 - H GLY 94 far 0 100 0 - 8.1-9.5 Violated in 4 structures by 0.01 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.92 A increased from 3.69 A): 2 out of 10 assignments used, quality = 0.99: HA PHE 92 + H GLY 94 OK 90 93 100 97 3.2-4.2 3.6/422=58, 449/431=55...(8) HA GLN 91 + H GLY 94 OK 85 98 90 97 3.2-3.8 1861=78, 3220/2.9=41...(6) HA PRO 112 - H GLY 394 far 2 100 3 - 4.4-19.0 HA GLN 59 - H GLY 394 far 0 76 0 - 5.2-14.8 HA PRO 112 - H GLY 94 far 0 100 0 - 6.2-8.5 HB3 SER 111 - H GLY 394 far 0 92 0 - 6.5-22.9 HA GLN 105 - H GLY 94 far 0 100 0 - 6.7-8.8 HA GLN 59 - H GLY 94 far 0 76 0 - 7.9-11.0 HA PHE 92 - H GLY 394 far 0 93 0 - 8.2-17.4 QA GLY 121 - H GLY 394 far 0 100 0 - 8.6-20.0 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 8 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.3 2.9=100 HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.7-2.9 2.9=100 HA LEU 93 + H GLY 94 OK 69 96 75 96 3.3-3.6 3.6=55, 3.0/422=39...(15) HA LEU 62 - H GLY 394 far 0 89 0 - 5.6-16.3 HA LEU 62 - H GLY 94 far 0 89 0 - 6.5-9.1 HA2 GLY 94 - H GLY 394 far 0 99 0 - 9.5-21.4 HA3 GLY 94 - H GLY 394 far 0 73 0 - 9.9-21.9 HA LEU 93 - H GLY 394 far 0 96 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 5.21 A increased from 4.63 A): 1 out of 4 assignments used, quality = 0.98: HB2 PHE 92 + H GLY 94 OK 98 100 100 98 4.1-5.2 444/422=85, 4.1/430=64...(5) HB2 PHE 92 - H GLY 394 far 0 100 0 - 6.9-19.1 HD2 ARG 66 - H GLY 394 far 0 97 0 - 6.9-17.3 HB2 CYS 49 - H GLY 94 far 0 85 0 - 8.4-11.3 Violated in 2 structures by 0.00 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.7-3.0 422=99, 1176/4.0=39...(17) H ALA 117 - H LEU 393 far 0 85 0 - 6.0-19.5 H ALA 61 - H LEU 93 far 0 97 0 - 6.9-8.8 H ALA 117 - H LEU 93 far 0 85 0 - 8.3-9.3 H ALA 61 - H LEU 393 far 0 97 0 - 9.3-12.5 H GLY 94 - H LEU 393 far 0 100 0 - 9.5-20.3 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.70 A increased from 4.42 A): 1 out of 7 assignments used, quality = 0.95: H ALA 95 + H LEU 93 OK 95 97 98 100 4.0-4.6 431/422=80, 449/3.6=69...(13) HE21 GLN 101 - H LEU 93 far 5 100 5 - 5.0-6.9 HE21 GLN 59 - H LEU 393 far 2 99 3 - 5.2-17.5 H ALA 95 - H LEU 393 far 0 97 0 - 8.6-18.5 HE21 GLN 64 - H LEU 93 far 0 63 0 - 8.8-12.8 HE21 GLN 59 - H LEU 93 far 0 99 0 - 9.0-12.2 HE21 GLN 64 - H LEU 393 far 0 63 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 1 out of 10 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 2.1-3.3 2.5/444=75, 4.6=65...(17) HE22 GLN 59 - H LEU 393 far 5 100 5 - 3.8-16.3 H LEU 96 - H LEU 93 far 0 87 0 - 5.2-6.9 HZ PHE 92 - H LEU 93 far 0 71 0 - 5.8-6.9 H PHE 50 - H LEU 93 far 0 78 0 - 7.5-10.0 QD PHE 92 - H LEU 393 far 0 100 0 - 7.5-13.9 HE22 GLN 107 - H LEU 93 far 0 89 0 - 8.2-11.0 HE22 GLN 59 - H LEU 93 far 0 100 0 - 8.4-12.3 H LEU 96 - H LEU 393 far 0 87 0 - 8.4-18.5 HZ PHE 92 - H LEU 393 far 0 71 0 - 8.5-15.6 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 2 assignments used, quality = 0.00: QE PHE 47 - H LEU 93 far 0 100 0 - 6.7-7.9 H ARG 103 - H LEU 93 far 0 97 0 - 9.6-10.6 Violated in 20 structures by 2.26 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 2 out of 10 assignments used, quality = 0.97: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.6 3.6=100 HA GLN 91 + H LEU 93 OK 58 98 65 91 3.8-4.7 3.6/421=53, 1861/422=45...(6) HA PRO 112 - H LEU 93 far 15 100 15 - 3.3-6.0 HA GLN 59 - H LEU 393 far 0 76 0 - 5.9-14.6 HA GLN 105 - H LEU 93 far 0 100 0 - 6.3-7.7 HA GLN 59 - H LEU 93 far 0 76 0 - 6.5-9.6 HA PRO 112 - H LEU 393 far 0 100 0 - 7.1-17.5 HB3 SER 111 - H LEU 93 far 0 92 0 - 8.5-10.6 HB3 SER 111 - H LEU 393 far 0 92 0 - 8.9-21.6 QA GLY 106 - H LEU 93 far 0 65 0 - 9.7-11.1 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 3 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.5-2.7 3.0=100 HA2 GLY 94 - H LEU 93 far 0 99 0 - 4.9-5.3 HA2 GLY 94 - H LEU 393 far 0 99 0 - 7.3-21.2 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 4 assignments used, quality = 0.94: HB2 PHE 92 + H LEU 93 OK 94 98 100 96 1.8-2.7 2.5/440=54, 429/421=47...(10) HD2 ARG 66 - H LEU 393 far 0 100 0 - 7.4-14.7 HD2 ARG 66 - H LEU 93 far 0 100 0 - 9.6-14.3 HB2 PHE 92 - H LEU 393 far 0 98 0 - 9.7-17.7 Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 2 out of 6 assignments used, quality = 0.92: H LEU 96 + H ALA 95 OK 89 100 100 89 2.3-3.3 452=45, 3.6/1111=44...(10) QD PHE 92 + H ALA 95 OK 33 93 40 89 2.5-4.7 3.7/449=33, 4.6/439=20...(14) HE22 GLN 59 - H ALA 395 far 4 87 5 - 1.6-14.2 QD PHE 92 - H ALA 395 far 0 93 0 - 3.8-13.3 HE22 GLN 59 - H ALA 95 far 0 87 0 - 7.9-12.2 H LEU 96 - H ALA 395 far 0 100 0 - 8.7-15.8 Violated in 2 structures by 0.02 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.89: HE22 GLN 91 + H ALA 95 OK 89 100 90 99 2.8-4.7 1719/1111=75, ~1064=59...(6) HE22 GLN 91 - H ALA 395 far 0 100 0 - 9.1-18.4 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 4 assignments used, quality = 0.93: HE22 GLN 101 + H ALA 95 OK 85 96 98 92 3.0-4.9 3302/3.6=53, 3306/3.6=44...(6) HE21 GLN 91 + H ALA 95 OK 53 60 90 99 2.8-4.3 1.7/446=73, 1720/1111=54...(8) HE22 GLN 105 - H ALA 95 far 2 99 3 - 5.0-7.9 HE21 GLN 91 - H ALA 395 far 0 60 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.7-2.9 3.0=100 HA ALA 95 - H ALA 395 far 0 95 0 - 6.5-15.8 HA CYS 49 - H ALA 95 far 0 85 0 - 7.1-8.6 HA LEU 87 - H ALA 95 far 0 92 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 1 out of 9 assignments used, quality = 0.96: HA PHE 92 + H ALA 95 OK 96 99 100 97 2.8-3.6 3232/2.9=55, 3241=53...(10) HA PRO 112 - H ALA 395 far 0 99 0 - 4.7-17.6 HA GLN 91 - H ALA 95 far 0 89 0 - 5.0-6.1 HA PRO 112 - H ALA 95 far 0 99 0 - 7.0-9.1 HA PHE 92 - H ALA 395 far 0 99 0 - 7.1-15.8 HB3 SER 111 - H ALA 395 far 0 99 0 - 7.2-21.9 HA GLN 105 - H ALA 95 far 0 95 0 - 8.1-10.8 QA GLY 121 - H ALA 395 far 0 97 0 - 9.0-17.9 HA ILE 100 - H ALA 95 far 0 73 0 - 9.7-10.9 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 8 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 97 99 100 98 2.5-3.2 3.6=82, 2.9/431=56...(12) HA3 GLY 94 + H ALA 95 OK 72 73 100 98 3.2-3.5 3.6=82, 2.9/431=56...(12) HA LEU 93 + H ALA 95 OK 45 96 53 90 3.5-4.5 3.6/431=45, 3.0/439=31...(11) HA LEU 62 - H ALA 395 far 0 89 0 - 4.3-15.0 HA LEU 62 - H ALA 95 far 0 89 0 - 6.1-8.2 HA LEU 93 - H ALA 395 far 0 96 0 - 8.7-17.7 HA2 GLY 94 - H ALA 395 far 0 99 0 - 9.2-18.9 HA3 GLY 94 - H ALA 395 far 0 73 0 - 9.6-19.6 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 16 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.7-2.8 3.0=100 HA ALA 116 - H GLN 101 far 0 56 0 - 6.5-9.5 HA GLN 91 - H LEU 89 far 0 83 0 - 6.5-7.0 HA GLN 91 - H LEU 389 far 0 83 0 - 6.8-21.7 HA ALA 115 - H LEU 89 far 0 95 0 - 7.3-9.0 QA GLY 121 - H GLN 401 far 0 51 0 - 7.4-23.0 QA GLY 127 - H GLN 101 far 0 70 0 - 7.5-18.5 HA ALA 116 - H GLN 401 far 0 56 0 - 7.5-21.1 HA GLN 105 - H GLN 101 far 0 58 0 - 8.1-8.9 HA GLN 82 - H LEU 89 far 0 100 0 - 8.1-8.9 HA GLN 59 - H GLN 401 far 0 86 0 - 8.3-19.1 HA GLN 59 - H LEU 89 far 0 99 0 - 8.4-11.1 QA GLY 106 - H GLN 101 far 0 87 0 - 8.7-9.8 HA ALA 116 - H LEU 89 far 0 71 0 - 8.7-10.8 HA ALA 115 - H GLN 101 far 0 78 0 - 8.7-11.0 QA GLY 121 - H GLN 101 far 0 51 0 - 9.6-11.3 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 8 assignments used, quality = 1.00: H ALA 95 + H LEU 96 OK 95 100 100 95 2.3-3.3 445=73, 1111/3.6=48...(10) HE21 GLN 101 + H LEU 96 OK 93 100 100 93 1.7-3.4 1198/3.8=30...(14) HE21 GLN 59 - H LEU 396 far 10 100 10 - 2.6-16.6 H GLY 57 - H LEU 96 far 0 100 0 - 6.6-9.9 HE21 GLN 59 - H LEU 96 far 0 100 0 - 7.9-12.3 H GLY 57 - H LEU 396 far 0 100 0 - 8.3-11.7 H LEU 122 - H LEU 396 far 0 63 0 - 8.5-19.9 H ALA 95 - H LEU 396 far 0 100 0 - 8.7-15.8 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 3.3-3.8 224/454=84, 466=80...(7) 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 6 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 1.9-2.4 231=94, 3.0/474=39...(15) H ARG 103 - H GLN 101 far 0 97 0 - 3.8-4.0 QE PHE 47 - H LEU 89 far 0 87 0 - 5.0-5.7 H GLU 67 - H LEU 89 far 0 64 0 - 7.9-9.4 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 9.1-10.3 QE PHE 47 - H LEU 389 far 0 87 0 - 9.7-17.4 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 9 assignments used, quality = 0.75: HA3 GLY 94 + HE21 GLN 101 OK 75 90 93 90 2.3-3.9 3307=36, 456/1.7=36...(9) HA LEU 93 - HE21 GLN 101 far 12 83 15 - 2.5-5.0 HA GLU 113 - HE21 GLN 401 far 5 68 8 - 3.0-20.1 HA2 GLY 94 - HE21 GLN 101 far 5 92 5 - 3.8-5.3 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 6.8-9.5 HA LEU 62 - HE21 GLN 401 far 0 98 0 - 8.8-18.7 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 8.8-12.6 HA LEU 93 - HE21 GLN 401 far 0 83 0 - 9.5-20.6 HA GLU 113 - HE21 GLN 101 far 0 68 0 - 9.7-15.0 Violated in 1 structures by 0.02 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 2 out of 9 assignments used, quality = 0.95: HA3 GLY 94 + HE22 GLN 101 OK 81 90 93 97 1.8-4.4 455/1.7=79, 1.8/3302=53...(8) HA2 GLY 94 + HE22 GLN 101 OK 74 92 85 95 3.2-5.5 ~455=52, 3302=52...(8) HA LEU 93 - HE22 GLN 101 far 12 83 15 - 1.4-6.0 HA GLU 113 - HE22 GLN 401 far 5 68 8 - 2.1-20.4 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 5.8-10.8 HA LEU 62 - HE22 GLN 101 far 0 98 0 - 7.1-12.8 HA GLU 113 - HE22 GLN 101 far 0 68 0 - 8.2-16.2 HA LEU 62 - HE22 GLN 401 far 0 98 0 - 8.5-19.2 HA LEU 93 - HE22 GLN 401 far 0 83 0 - 9.2-21.3 Violated in 1 structures by 0.03 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.5-3.0 467=99, 1134/3533=47...(11) H ALA 116 - H ALA 402 far 0 100 0 - 8.0-25.3 H GLY 127 - H ALA 102 far 0 96 0 - 9.4-20.4 H GLN 59 - H ALA 402 far 0 96 0 - 9.6-21.2 H ALA 116 - H ALA 102 far 0 100 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.5-2.9 230=98, 242/2.9=58...(10) H ILE 100 - H ALA 102 far 15 100 15 - 3.3-4.5 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 2 assignments used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 2.4-3.6 3.6=100 HA ALA 95 - H LEU 396 far 0 100 0 - 6.3-14.7 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 5 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.6-2.9 2.9=100 HA GLU 114 - H LEU 396 far 0 65 0 - 7.0-21.3 HA GLU 90 - H LEU 96 far 0 76 0 - 7.3-10.3 HA LEU 96 - H LEU 396 far 0 99 0 - 7.6-14.4 HA GLU 85 - H LEU 396 far 0 95 0 - 9.6-21.9 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 4.17 A increased from 3.92 A): 3 out of 10 assignments used, quality = 0.96: HA3 GLY 94 + H LEU 96 OK 77 90 95 90 3.4-4.8 3.6/445=50, 3340/3.8=33...(6) HA LEU 93 + H LEU 96 OK 73 83 93 95 3.4-4.9 3332/1188=54...(8) HA2 GLY 94 + H LEU 96 OK 35 92 48 80 3.8-5.5 3.6/445=50, 2.9/432=28...(5) HA GLU 113 - H LEU 396 far 5 68 8 - 3.2-17.2 HA LEU 62 - H LEU 396 far 0 98 0 - 7.0-15.9 HA LEU 62 - H LEU 96 far 0 98 0 - 7.0-10.7 HA LEU 93 - H LEU 396 far 0 83 0 - 7.4-17.6 HA VAL 104 - H LEU 96 far 0 71 0 - 8.6-10.7 HA3 GLY 94 - H LEU 396 far 0 90 0 - 9.5-18.7 HA2 GLY 94 - H LEU 396 far 0 92 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 5.16 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.87: HA GLN 101 + H LEU 96 OK 87 100 88 100 4.3-5.3 3331/1188=81...(13) HA GLN 101 - H LEU 396 far 0 100 0 - 9.2-19.1 Violated in 2 structures by 0.01 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.7-4.8 4.8=100 HB2 PHE 50 - H LEU 96 far 0 68 0 - 7.1-9.1 QD ARG 103 - H LEU 96 far 0 97 0 - 7.9-11.5 HD3 PRO 97 - H LEU 396 far 0 100 0 - 8.3-15.5 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 2.7-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.2-3.4 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.3-7.2 HA ARG 103 - H GLU 99 far 0 68 0 - 7.7-8.7 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 11 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 98 100 100 99 2.6-3.1 2.5/1190=85, 3445=66...(5) HD2 PRO 97 + H GLU 99 OK 57 83 85 81 5.0-5.4 3.6/1190=70, 245/224=18...(5) HA GLU 54 - H GLU 399 far 0 99 0 - 6.4-17.6 HA GLU 54 - H GLU 99 far 0 99 0 - 6.7-9.2 HD3 PRO 58 - H GLU 399 far 0 76 0 - 7.0-19.5 QA GLY 128 - H GLU 99 far 0 100 0 - 7.0-20.9 HD2 PRO 126 - H GLU 99 far 0 90 0 - 7.1-18.1 HD2 PRO 126 - H GLU 399 far 0 90 0 - 7.3-28.5 HD3 PRO 98 - H GLU 399 far 0 100 0 - 8.6-21.0 HD2 PRO 97 - H GLU 399 far 0 83 0 - 9.1-17.5 HD3 PRO 58 - H GLU 99 far 0 76 0 - 9.8-12.4 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 4 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.3-3.8 453=100, 454/224=91...(7) H GLY 127 - H GLU 99 far 0 100 0 - 7.2-19.9 H GLN 59 - H GLU 399 far 0 100 0 - 8.8-20.4 H ALA 116 - H GLU 399 far 0 96 0 - 9.3-24.9 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 2.5-3.0 457=93, 3533/1134=47...(11) H GLY 106 - H GLN 101 far 0 78 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 5.50 A increased from 4.85 A): 1 out of 9 assignments used, quality = 0.87: H LEU 96 + H GLN 101 OK 87 100 88 100 5.0-5.5 1188/1140=77, 462/3.0=76...(12) QD PHE 92 - H LEU 89 far 13 77 18 - 5.8-6.9 HE22 GLN 59 - H GLN 401 far 9 87 10 - 4.8-20.4 QD PHE 92 - H GLN 101 far 0 93 0 - 7.4-8.4 HE22 GLN 59 - H GLN 101 far 0 87 0 - 9.0-14.2 HE22 GLN 59 - H LEU 389 far 0 70 0 - 9.3-15.9 QD PHE 92 - H GLN 401 far 0 93 0 - 9.5-16.9 H LEU 96 - H LEU 389 far 0 87 0 - 9.6-20.8 H LEU 96 - H GLN 401 far 0 100 0 - 9.8-18.4 Violated in 0 structures by 0.00 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 4.42 A increased from 3.53 A): 3 out of 7 assignments used, quality = 1.00: HA PRO 98 + H GLN 101 OK 100 100 100 100 3.3-4.4 3438=100, 3437/467=51...(8) HA GLU 99 + H GLN 101 OK 63 96 68 98 4.7-5.1 3.6/454=78, 3.0/453=57...(6) HA LEU 86 + H LEU 89 OK 40 51 93 85 4.6-5.0 3.6/366=45, 408/404=41...(4) HA ARG 103 - H GLN 101 far 0 85 0 - 6.5-6.9 HA LEU 118 - H GLN 401 far 0 60 0 - 8.5-26.4 HA LEU 118 - H GLN 101 far 0 60 0 - 8.9-10.8 HA PHE 50 - H LEU 389 far 0 62 0 - 9.3-21.6 Violated in 0 structures by 0.00 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 1 out of 19 assignments used, quality = 0.48: HD3 PRO 112 + H LEU 89 OK 48 51 100 94 2.1-3.3 2.3/3811=55, 411/404=34...(10) HA ARG 66 - H LEU 89 far 0 64 0 - 4.8-6.8 HA LEU 62 - H LEU 89 far 0 87 0 - 5.0-7.1 HA LEU 84 - H LEU 89 far 0 74 0 - 5.3-6.2 HA LEU 93 - H GLN 101 far 0 65 0 - 5.7-6.9 HA2 GLY 94 - H LEU 389 far 0 62 0 - 5.8-22.7 HA3 GLY 94 - H GLN 101 far 0 98 0 - 6.1-6.9 HA3 GLY 94 - H LEU 389 far 0 83 0 - 6.7-23.6 HA GLU 113 - H GLN 401 far 0 85 0 - 7.1-21.9 HA VAL 104 - H GLN 101 far 0 87 0 - 7.2-7.7 HA LEU 93 - H LEU 89 far 0 51 0 - 7.4-9.3 HA GLU 113 - H LEU 89 far 0 68 0 - 7.5-8.8 HA2 GLY 94 - H GLN 101 far 0 78 0 - 7.7-8.4 HA GLU 113 - H LEU 389 far 0 68 0 - 8.0-13.5 HA LEU 45 - H LEU 389 far 0 74 0 - 8.1-27.1 HA2 GLY 94 - H LEU 89 far 0 62 0 - 8.7-10.6 HA LYS 80 - H LEU 89 far 0 81 0 - 9.0-10.5 HD3 PRO 112 - H LEU 389 far 0 51 0 - 9.3-16.1 HA3 GLY 94 - H LEU 89 far 0 83 0 - 9.5-11.5 Violated in 0 structures by 0.00 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 3.0=100 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.43 A increased from 5.11 A): 1 out of 6 assignments used, quality = 0.92: HB2 PHE 92 + H LEU 89 OK 92 100 93 100 4.6-5.4 3168/3.0=91, 3185/4.7=67...(6) HB2 CYS 49 - H LEU 389 far 2 85 3 - 5.8-25.9 HD2 ARG 66 - H LEU 89 far 0 97 0 - 6.6-10.6 HD2 ARG 66 - H LEU 389 far 0 97 0 - 7.4-14.7 HA CYS 69 - H LEU 89 far 0 90 0 - 8.2-9.6 HB2 PHE 92 - H GLN 101 far 0 87 0 - 9.4-11.2 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 11 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.5-3.6 3.6=98, 3.0/454=65...(10) HA PRO 112 - H LEU 89 poor 12 62 20 - 3.8-5.0 HB3 SER 111 - H LEU 89 far 0 84 0 - 5.2-6.3 HA PHE 92 - H LEU 89 far 0 83 0 - 6.5-7.1 QA GLY 121 - H GLN 401 far 0 71 0 - 7.4-23.0 HA GLN 105 - H GLN 101 far 0 63 0 - 8.1-8.9 HA ARG 46 - H LEU 389 far 0 64 0 - 8.2-25.7 HA PHE 92 - H LEU 389 far 0 83 0 - 9.1-17.4 HA PRO 112 - H GLN 101 far 0 78 0 - 9.3-13.6 QA GLY 121 - H GLN 101 far 0 71 0 - 9.6-11.3 HA PHE 92 - H GLN 101 far 0 98 0 - 9.7-10.7 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 1.8-4.0 3.0/1197=77, 434/1194=76...(16) Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 5.50 A increased from 4.72 A): 1 out of 6 assignments used, quality = 0.90: HA PRO 98 + HE21 GLN 101 OK 90 100 90 100 4.2-6.7 3436=99, 478/1.7=82...(4) HA LEU 118 - HE21 GLN 401 far 0 60 0 - 7.4-24.6 HA PHE 50 - HE21 GLN 101 far 0 78 0 - 7.6-10.7 HA GLU 99 - HE21 GLN 101 far 0 96 0 - 8.0-8.6 HA ARG 103 - HE21 GLN 101 far 0 85 0 - 8.2-9.8 HA LEU 118 - HE21 GLN 101 far 0 60 0 - 9.9-12.9 Violated in 2 structures by 0.07 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 5.50 A increased from 4.97 A): 1 out of 3 assignments used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 2.5-5.5 475/1.7=94, 3.0/1205=88...(12) HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 8.0-13.7 HD3 PRO 109 - HE22 GLN 401 far 0 68 0 - 9.2-27.6 Violated in 2 structures by 0.00 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 5.50 A increased from 4.80 A): 1 out of 6 assignments used, quality = 0.81: HA PRO 98 + HE22 GLN 101 OK 81 100 85 96 4.8-8.0 476/1.7=82, 3438/482=58 HA PHE 50 - HE22 GLN 101 far 0 78 0 - 6.3-11.3 HA LEU 118 - HE22 GLN 401 far 0 60 0 - 7.2-24.8 HA ARG 103 - HE22 GLN 101 far 0 85 0 - 8.0-11.1 HA LEU 118 - HE22 GLN 101 far 0 60 0 - 9.1-14.5 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 9.2-9.8 Violated in 16 structures by 0.33 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 59 - HE22 GLN 401 far 2 99 3 - 2.9-19.0 H ALA 95 - HE22 GLN 101 far 0 97 0 - 3.0-4.9 H LEU 122 - HE22 GLN 401 far 0 81 0 - 6.9-22.3 H GLY 57 - HE22 GLN 101 far 0 99 0 - 9.4-13.2 H LEU 122 - HE22 GLN 101 far 0 81 0 - 10.0-14.5 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 - 4.0-6.3 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 5 assignments used, quality = 0.92: H GLN 101 + HE21 GLN 101 OK 92 100 93 100 3.7-4.2 1135/1197=76...(15) H ALA 116 - HE21 GLN 401 far 7 100 8 - 4.2-21.2 H GLN 59 - HE21 GLN 401 far 0 96 0 - 5.9-16.6 H ALA 116 - HE21 GLN 101 far 0 100 0 - 7.6-11.7 H GLN 59 - HE21 GLN 101 far 0 96 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.50 A increased from 5.41 A): 1 out of 7 assignments used, quality = 0.95: H GLN 101 + HE22 GLN 101 OK 95 100 95 100 5.1-5.7 481/1.7=96, 1134/4.5=86...(12) H ALA 116 - HE22 GLN 401 far 10 100 10 - 3.2-21.5 H ALA 116 - HE22 GLN 101 far 2 100 3 - 6.0-13.0 H GLN 59 - HE22 GLN 401 far 2 96 3 - 6.0-16.7 H GLN 59 - HE22 GLN 101 far 0 96 0 - 8.5-13.0 H LEU 89 - HE22 GLN 101 far 0 99 0 - 9.4-13.3 H LEU 89 - HE22 GLN 401 far 0 99 0 - 9.9-24.3 Violated in 16 structures by 0.10 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - H ALA 102 far 0 68 0 - 5.1-6.5 HA HIS 51 - H ALA 102 far 0 92 0 - 8.6-11.5 Violated in 20 structures by 1.86 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 2.7-2.8 3.0=100 HA PRO 98 + H ALA 102 OK 52 83 98 65 1.5-3.5 3438/467=24, 3437=24...(6) HA GLU 99 - H ALA 102 far 0 97 0 - 4.4-4.9 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 2 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.7-12.3 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 2.4-2.7 239/3.6=42, 226=38...(15) H ILE 100 - H VAL 104 far 0 100 0 - 5.7-6.4 H TRP 72 - H GLU 41 far 0 62 0 - 7.6-8.5 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 4.45 A increased from 3.75 A): 1 out of 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 2.1-4.5 491=99, 1233/4.0=68...(8) HE21 GLN 107 - H ARG 108 poor 17 73 33 69 3.0-6.0 508/3.6=35, 6.6/491=29...(6) H SER 111 - H ARG 108 far 0 99 0 - 6.5-8.0 Violated in 6 structures by 0.00 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 1.9-3.2 489/1.7=78, 3588/2.3=66...(12) HA2 GLY 110 - HE22 GLN 107 far 0 87 0 - 6.9-13.2 HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 7.3-16.5 HA GLU 113 - HE22 GLN 107 far 0 100 0 - 9.4-13.9 HD3 PRO 112 - HE22 GLN 107 far 0 100 0 - 9.9-15.6 Violated in 1 structures by 0.02 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 6 assignments used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.7-4.8 488/1.7=75, 3588/2.3=65...(14) HA2 GLY 110 - HE21 GLN 107 far 0 71 0 - 7.3-11.8 HA GLU 113 - HE21 GLN 107 far 0 100 0 - 8.3-12.6 HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 8.8-17.9 HD3 PRO 112 - HE21 GLN 107 far 0 96 0 - 9.7-14.7 HA3 GLY 94 - HE21 GLN 407 far 0 99 0 - 9.9-26.9 Violated in 3 structures by 0.06 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.85: H GLY 106 + H GLN 107 OK 85 99 100 86 2.3-2.8 4.7=59, 4.7/509=29...(5) H ALA 102 - H GLN 107 far 0 99 0 - 8.0-9.2 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 = 0.26: H ARG 108 + H GLN 107 OK 26 99 30 88 2.1-4.5 4.0/1233=43, 4.6=43...(8) Violated in 17 structures by 0.75 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 2.3-2.8 4.7=100 HE21 GLN 107 + H GLY 106 OK 51 73 88 80 3.0-8.3 ~503=47, 6.6/490=35...(5) 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 2.5-2.9 4.7=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 5 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.4-2.8 637=100, 2.8/1219=50...(12) H ALA 115 - H GLN 105 far 0 73 0 - 7.5-11.0 H GLY 121 - H GLN 405 far 0 100 0 - 7.9-27.9 H GLY 121 - H GLN 105 far 0 100 0 - 9.3-11.5 H ALA 115 - H GLN 405 far 0 73 0 - 9.9-26.5 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 = 0.86: H ARG 103 + H GLN 105 OK 86 87 100 99 3.6-4.3 486/637=73, 3.6/513=54...(8) H ILE 100 - H GLN 105 far 0 95 0 - 7.5-8.1 Violated in 1 structures by 0.01 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 3.2-4.6 1591=92, 1588/2.3=85...(9) HA PRO 98 - HE21 GLN 105 far 3 63 5 - 5.1-7.0 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.5-9.8 HD2 PRO 112 - HE21 GLN 405 far 0 100 0 - 8.7-25.3 Violated in 0 structures by 0.00 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.50 A increased from 5.03 A): 1 out of 5 assignments used, quality = 0.98: HA ALA 102 + HE22 GLN 105 OK 98 98 100 100 3.6-5.6 1588/2.3=95, 496/1.7=92...(9) HA PRO 98 - HE22 GLN 105 far 2 83 3 - 4.4-7.9 HD2 PRO 112 - HE22 GLN 405 far 0 99 0 - 8.6-23.8 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 9.2-11.2 HD2 PRO 112 - HE22 GLN 105 far 0 99 0 - 10.0-14.9 Violated in 3 structures by 0.01 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 2.3-3.5 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 - 7.7-11.9 Violated in 20 structures by 8.05 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 105 - H ARG 108 poor 6 95 23 27 3.1-7.4 527/491=27 QA GLY 127 - H ARG 108 far 0 85 0 - 7.6-21.6 HA PRO 112 - H ARG 108 far 0 99 0 - 8.5-11.6 HA GLN 91 - H ARG 108 far 0 89 0 - 9.5-14.6 Violated in 20 structures by 2.33 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.64: HD2 PRO 109 + H ARG 108 OK 64 78 100 81 2.4-4.0 4.8=54, 2.3/1247=31...(6) Violated in 3 structures by 0.04 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; 5.36 A increased from 4.76 A): 1 out of 7 assignments used, quality = 0.86: QA GLY 106 + HE22 GLN 107 OK 86 100 90 95 3.3-6.7 ~1232=65, 4.4/504=56...(6) HA ALA 115 - HE22 GLN 107 far 14 95 15 - 2.9-7.8 HA GLN 105 - HE22 GLN 107 far 13 73 18 - 4.6-6.9 QA GLY 127 - HE22 GLN 107 far 2 87 3 - 4.0-15.9 QA GLY 121 - HE22 GLN 107 far 2 65 3 - 5.8-9.6 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 7.5-10.1 HA LEU 89 - HE22 GLN 107 far 0 93 0 - 8.9-12.9 Violated in 4 structures by 0.17 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.36 A increased from 5.04 A): 1 out of 5 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 2.9-5.5 508/1.7=88, 5.7=83...(5) HA ARG 108 - HE22 GLN 107 far 11 87 13 - 3.8-8.4 HA LEU 122 - HE22 GLN 107 lone 0 76 40 1 5.4-11.0 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 8.1-13.1 HB2 SER 111 - HE22 GLN 107 far 0 73 0 - 8.1-14.2 Violated in 2 structures by 0.03 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 5.50 A increased from 4.66 A): 3 out of 8 assignments used, quality = 0.97: QA GLY 106 + HE21 GLN 107 OK 86 100 88 99 3.7-8.0 503/1.7=83, ~1232=68...(6) HA ALA 115 + HE21 GLN 107 OK 61 83 85 86 2.1-6.5 3937/3915=76, 3942/3920=41 HA GLN 105 + HE21 GLN 107 OK 39 89 55 80 4.5-7.8 ~512=54, 4.7/1240=32...(4) QA GLY 127 - HE21 GLN 107 far 2 97 3 - 5.1-17.2 QA GLY 121 - HE21 GLN 107 far 2 83 3 - 6.0-8.9 HA PRO 112 - HE21 GLN 107 far 0 76 0 - 7.4-12.2 HA LEU 89 - HE21 GLN 107 far 0 81 0 - 8.0-11.9 HA GLN 59 - HE21 GLN 107 far 0 100 0 - 9.5-14.9 Violated in 0 structures by 0.00 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 5.13 A increased from 4.83 A): 2 out of 2 assignments used, quality = 0.98: HA LEU 118 + HE21 GLN 107 OK 97 99 100 97 3.7-5.3 887/3915=81, 3.0/1239=71...(5) HA ARG 103 + HE21 GLN 107 OK 28 100 50 55 4.9-9.3 3570/489=31, 4.9/1240=27...(5) Violated in 1 structures by 0.01 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 5.07 A increased from 4.50 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 107 + HE21 GLN 107 OK 95 99 98 98 3.8-5.6 504/1.7=74, 5.7=70...(6) HA ARG 108 - HE21 GLN 107 far 7 87 8 - 4.8-8.0 HA LEU 122 - HE21 GLN 107 far 2 76 3 - 5.7-10.9 HB2 SER 111 - HE21 GLN 107 far 0 73 0 - 8.1-13.3 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 9.1-12.7 Violated in 3 structures by 0.06 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.98: H GLN 105 + H GLN 107 OK 98 99 100 99 3.9-4.4 3.5/1235=78, 3.6/528=74...(6) 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 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 7.3-9.7 HE22 GLN 59 - HE21 GLN 107 far 0 96 0 - 8.6-14.7 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 5.50 A increased from 4.91 A): 1 out of 1 assignment used, quality = 0.79: H GLN 105 + HE22 GLN 107 OK 79 92 90 95 4.5-6.2 3.6/488=80, 4.4/1243=58...(5) Violated in 3 structures by 0.10 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 4.06 A increased from 3.82 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.4-3.9 1594=82, 1587/1216=70...(9) HA PRO 98 - H GLN 105 far 0 83 0 - 5.9-8.3 HA GLU 99 - H GLN 105 far 0 97 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 7 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.8 3.0=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.4-4.7 QA GLY 121 - H GLN 405 far 0 100 0 - 7.0-26.3 QA GLY 127 - H GLN 105 far 0 97 0 - 7.9-19.4 HA PRO 112 - H GLN 105 far 0 100 0 - 8.0-12.1 HA GLN 91 - H GLN 105 far 0 98 0 - 9.2-11.0 QA GLY 121 - H GLN 105 far 0 100 0 - 9.5-11.8 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 4 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.5-3.5 3.6=100 HA GLU 113 - H GLN 405 far 0 100 0 - 6.6-23.4 HA3 GLY 94 - H GLN 105 far 0 95 0 - 6.8-8.6 HD2 PRO 126 - H GLN 105 far 0 81 0 - 9.7-18.7 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 = 0.83: HA GLN 101 + H GLN 105 OK 83 85 100 98 3.7-4.3 738/637=66, 3501/1219=62...(6) HD3 PRO 109 - H GLN 105 far 0 85 0 - 5.1-7.7 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 8 assignments used, quality = 0.83: HA GLN 105 + HE21 GLN 105 OK 83 83 100 100 2.9-4.9 460/2.3=82, 5.7=66...(7) QA GLY 121 - HE21 GLN 405 far 0 89 0 - 6.0-25.2 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 6.7-9.3 HA ILE 100 - HE21 GLN 105 far 0 89 0 - 6.9-8.9 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 7.1-11.9 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 8.0-10.0 HA PRO 112 - HE21 GLN 405 far 0 93 0 - 8.5-23.3 HB3 SER 111 - HE21 GLN 405 far 0 100 0 - 8.8-27.8 Violated in 2 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 - 8.1-12.9 Violated in 20 structures by 6.52 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 8 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 2.0-5.6 460/2.3=95, 5.7=91...(7) HA GLN 91 - HE22 GLN 105 far 9 89 10 - 5.8-8.2 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 6.3-11.6 QA GLY 121 - HE22 GLN 405 far 0 97 0 - 7.2-24.0 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.4-10.6 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 7.4-9.0 HA PRO 112 - HE22 GLN 405 far 0 99 0 - 7.5-22.3 HB3 SER 111 - HE22 GLN 405 far 0 99 0 - 8.0-26.3 Violated in 1 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 = 0.91: HA LEU 93 + HE22 GLN 105 OK 91 97 100 94 3.3-5.7 4.0/1230=71, 881/1231=68...(4) HA2 GLY 94 - HE22 GLN 105 poor 18 92 55 35 5.1-6.9 2.9/433=26, 1.8/3306=11 Violated in 6 structures by 0.03 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.42 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.97: HA ALA 102 + H GLY 106 OK 97 98 100 99 3.6-5.3 1587/3.7=87, 513/4.7=69 HA PRO 98 - H GLY 106 far 0 83 0 - 6.5-10.1 HA GLU 99 - H GLY 106 far 0 97 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 5 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 2.2-2.3 2.5=100 QA GLY 127 - H GLY 106 far 0 100 0 - 6.3-19.4 QA GLY 121 - H GLY 406 far 0 100 0 - 7.8-28.6 QA GLY 121 - H GLY 106 far 0 100 0 - 9.5-12.1 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 6 assignments used, quality = 0.71: HA VAL 104 + H GLY 106 OK 71 85 100 83 3.6-4.3 528/490=76, ~3609=22, 489/492=9 QA GLY 128 - H GLY 106 far 0 78 0 - 6.6-21.4 HA GLU 113 - H GLY 406 far 0 87 0 - 8.4-25.4 HD2 PRO 126 - H GLY 106 far 0 99 0 - 9.0-19.3 HA3 GLY 94 - H GLY 106 far 0 63 0 - 9.3-11.3 QA GLY 128 - H GLY 406 far 0 78 0 - 9.9-37.7 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 2.9-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.3-5.0 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 - 6.3-7.6 Violated in 20 structures by 3.38 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 6 assignments used, quality = 0.96: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.9-2.9 2.6=100 HA GLN 105 + H GLN 107 OK 75 100 100 75 3.2-3.6 3.6/490=39, 3.0/509=29...(5) QA GLY 127 - H GLN 107 far 0 100 0 - 6.5-19.5 QA GLY 121 - H GLN 407 far 0 100 0 - 9.6-28.6 HA PRO 112 - H GLN 107 far 0 99 0 - 9.7-12.6 QA GLY 121 - H GLN 107 far 0 100 0 - 9.7-11.9 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 5 assignments used, quality = 0.83: HA VAL 104 + H GLN 107 OK 83 85 100 97 3.1-4.2 2.3/1235=73, 3.6/509=41...(9) QA GLY 128 - H GLN 107 far 0 78 0 - 6.8-22.8 HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.4-10.8 HA GLU 113 - H GLN 407 far 0 87 0 - 9.8-24.4 HA3 GLY 94 - H GLN 107 far 0 63 0 - 9.9-12.4 Violated in 2 structures by 0.01 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 5.11 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.93: HD3 PRO 109 + H GLN 107 OK 93 97 100 96 4.2-5.3 4.8/491=67, 3616/3.3=65...(7) Violated in 2 structures by 0.02 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 103 - H GLN 107 far 7 87 8 - 4.9-7.9 Violated in 19 structures by 1.91 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 3.04 A increased from 2.86 A): 1 out of 2 assignments used, quality = 0.82: H VAL 119 + H LEU 118 OK 82 100 100 82 2.2-2.9 4.6=28, 3969/8239=26...(7) H VAL 119 - H ARG 123 far 0 46 0 - 5.1-6.0 Violated in 0 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.5-2.8 599=100, 807/1312=42...(6) H ALA 55 - H VAL 419 far 0 98 0 - 9.2-19.2 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 8 assignments used, quality = 0.98: H ALA 116 + H ALA 117 OK 98 100 100 98 2.4-2.8 631=85, 2.9/1294=51...(12) H GLN 59 - H ALA 117 far 2 85 3 - 3.5-8.6 H GLN 101 - H ALA 417 far 0 96 0 - 6.1-23.8 H LEU 68 - H ALA 417 far 0 100 0 - 7.6-21.6 H GLN 59 - H ALA 417 far 0 85 0 - 7.6-16.6 H GLY 127 - H ALA 117 far 0 85 0 - 8.4-21.4 H GLN 101 - H ALA 117 far 0 96 0 - 9.8-12.2 H LEU 89 - H ALA 117 far 0 100 0 - 9.9-11.5 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 = 0.92: H GLU 114 + H ALA 115 OK 92 100 100 92 2.2-2.9 1277/3859=33, 535/564=26...(14) H LEU 118 - H ALA 115 far 0 100 0 - 4.5-5.3 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 = 0.98: H GLU 113 + H GLU 114 OK 98 99 100 99 2.0-2.9 536=86, 564/534=38...(14) H GLY 110 - H GLU 114 far 0 100 0 - 5.1-6.8 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 2.0-2.9 535=99, 534/564=43...(14) H LEU 118 - H GLU 113 far 0 100 0 - 7.0-8.5 H GLN 82 - H GLU 113 far 0 87 0 - 9.7-11.4 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 = 0.98: H GLY 110 + H SER 111 OK 98 100 100 98 1.9-2.7 538=81, 4.1/1261=31...(14) H GLU 113 - H SER 111 far 0 99 0 - 3.9-5.4 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 1.9-2.7 537=99, 1261/4.1=36...(14) H GLN 107 - H GLY 110 far 0 92 0 - 6.7-8.7 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 7 100 8 - 5.1-6.8 H LEU 118 - H GLY 110 far 0 98 0 - 8.0-9.2 Violated in 19 structures by 0.83 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.48 A increased from 5.16 A): 1 out of 2 assignments used, quality = 0.94: H ALA 115 + H GLY 110 OK 94 95 100 100 4.3-5.4 542/537=83, 1283/4.1=80...(13) H GLN 91 - H GLY 110 far 0 90 0 - 6.9-8.9 Violated in 0 structures by 0.00 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.50 A increased from 4.00 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 3.7-4.4 563=100, 534/542=70...(10) H LEU 118 - H SER 111 far 0 100 0 - 7.8-8.7 H GLN 82 - H SER 111 far 0 87 0 - 9.5-11.4 Violated in 1 structures by 0.00 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 3.4-4.1 566=96, 1284/1263=57...(14) H GLN 91 - H SER 111 far 0 73 0 - 7.3-8.6 H GLN 91 - H SER 411 far 0 73 0 - 9.4-22.2 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 5 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.3-4.2 564=100, 534/535=83...(12) H GLN 91 - H GLU 413 far 0 73 0 - 6.0-17.1 H GLN 91 - H GLU 113 far 0 73 0 - 7.7-9.6 H ARG 70 - H GLU 113 far 0 83 0 - 9.4-13.5 H ARG 70 - H GLU 413 far 0 83 0 - 9.5-19.6 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 8 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.4-4.9 634=95, 565/564=76...(12) H LEU 89 - H GLU 113 far 2 100 3 - 5.5-6.6 H LEU 68 - H GLU 413 far 0 100 0 - 6.9-18.6 H GLN 59 - H GLU 113 far 0 85 0 - 7.6-11.2 H LEU 68 - H GLU 113 far 0 100 0 - 8.3-13.9 H LEU 89 - H GLU 413 far 0 100 0 - 8.3-14.7 H GLN 59 - H GLU 413 far 0 85 0 - 9.7-15.7 H GLN 101 - H GLU 413 far 0 96 0 - 9.8-23.5 Violated in 5 structures by 0.03 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H GLU 113 OK 100 100 100 100 4.0-4.4 3.0/550=74, 3732/549=68...(7) HA SER 111 - H GLU 413 far 0 100 0 - 9.5-15.7 Violated in 1 structures by 0.00 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 2 out of 12 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.7-2.9 3.0=100 HD3 PRO 112 + H GLU 113 OK 87 100 93 95 3.8-3.9 1.8/549=57, 2.3/3814=31...(10) HA3 GLY 94 - H GLU 413 far 12 95 13 - 1.9-21.2 HA LEU 62 - H GLU 113 far 0 83 0 - 5.4-8.1 HA ARG 66 - H GLU 113 far 0 100 0 - 5.9-9.9 HA LEU 62 - H GLU 413 far 0 83 0 - 6.1-12.8 HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.1-8.1 HA ARG 66 - H GLU 413 far 0 100 0 - 7.6-17.1 HA GLU 113 - H GLU 413 far 0 100 0 - 8.1-12.5 HD3 PRO 112 - H GLU 413 far 0 100 0 - 8.5-13.5 HD2 PRO 97 - H GLU 413 far 0 89 0 - 8.9-21.7 HA VAL 104 - H GLU 113 far 0 100 0 - 9.6-12.8 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 12 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.0-3.5 3.5=100 HB3 SER 111 + H GLU 113 OK 81 92 90 98 2.5-4.6 1.8/550=72, 3725=52...(12) HA GLN 91 - H GLU 413 far 2 98 3 - 4.1-18.6 HA GLN 59 - H GLU 113 far 0 76 0 - 4.8-9.1 HA PHE 92 - H GLU 413 far 0 93 0 - 7.1-15.1 HA GLN 59 - H GLU 413 far 0 76 0 - 7.2-13.6 HA PHE 92 - H GLU 113 far 0 93 0 - 7.3-9.6 HA PRO 112 - H GLU 413 far 0 100 0 - 7.9-13.4 HA GLN 105 - H GLU 413 far 0 100 0 - 8.1-24.6 HA ARG 46 - H GLU 413 far 0 100 0 - 9.5-20.4 HA GLN 82 - H GLU 113 far 0 68 0 - 9.6-11.7 HA GLN 91 - H GLU 113 far 0 98 0 - 9.9-11.9 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 9 assignments used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 99 2.6-2.7 2.3/3814=44, 2.3/3812=43...(11) HA ALA 63 - H GLU 413 far 9 71 13 - 4.2-13.5 HA GLN 64 - H GLU 413 far 2 99 3 - 4.3-18.1 HA ALA 63 - H GLU 113 far 0 71 0 - 4.8-11.6 HA GLN 64 - H GLU 113 far 0 99 0 - 8.3-14.1 HD2 PRO 112 - H GLU 413 far 0 99 0 - 8.9-13.4 HA PHE 50 - H GLU 413 far 0 92 0 - 8.9-17.7 HA ALA 102 - H GLU 413 far 0 99 0 - 9.2-27.2 HA TYR 52 - H GLU 113 far 0 71 0 - 9.3-16.7 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 4 assignments used, quality = 0.97: HB2 SER 111 + H GLU 113 OK 97 100 100 97 2.2-4.2 3736=69, 1.8/3725=56...(6) HA ALA 61 - H GLU 413 far 0 100 0 - 8.6-15.1 HA ALA 61 - H GLU 113 far 0 100 0 - 9.2-12.4 HA ARG 108 - H GLU 113 far 0 100 0 - 9.6-11.6 Violated in 5 structures by 0.05 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; 4.59 A increased from 3.87 A): 1 out of 3 assignments used, quality = 0.97: HA PRO 109 + H SER 111 OK 97 97 100 100 3.9-4.6 2.3/1261=86, 3.6/537=77...(12) HA LEU 87 - H SER 111 far 0 78 0 - 8.2-9.9 HA ALA 95 - H SER 411 far 0 73 0 - 9.0-22.6 Violated in 0 structures by 0.00 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.97: HB2 SER 111 + H SER 111 OK 97 100 100 97 2.8-3.7 3.8=91, 3734/4.8=32...(5) HA ARG 108 - H SER 111 far 0 100 0 - 5.4-7.0 HA GLN 107 - H SER 111 far 0 90 0 - 9.1-10.7 Violated in 1 structures by 0.00 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 85 - H SER 111 far 0 98 0 - 5.4-6.4 HA GLU 114 - H SER 111 far 0 100 0 - 5.5-6.5 HA ALA 63 - H SER 411 far 0 85 0 - 7.7-17.5 HA ALA 63 - H SER 111 far 0 85 0 - 9.6-15.3 Violated in 20 structures by 1.22 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 4.10 A increased from 3.86 A): 1 out of 6 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.7-4.0 3.8=100 HA PRO 112 - H SER 111 far 0 93 0 - 4.9-5.2 HA GLN 105 - H SER 111 far 0 83 0 - 7.1-10.5 HA GLN 91 - H SER 411 far 0 73 0 - 7.6-23.6 HA PHE 92 - H SER 111 far 0 100 0 - 9.3-10.7 HA GLN 91 - H SER 111 far 0 73 0 - 9.9-11.1 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 9 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.0-3.4 3.6=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.8-5.0 HA3 GLY 94 - H SER 411 far 0 63 0 - 6.4-25.9 HA GLU 81 - H SER 111 far 0 89 0 - 6.5-10.1 HA GLU 113 - H SER 111 far 0 87 0 - 6.8-7.5 HA VAL 104 - H SER 111 far 0 85 0 - 8.0-10.3 HA ARG 48 - H SER 411 far 0 87 0 - 9.0-23.3 HA ARG 66 - H SER 111 far 0 90 0 - 9.4-12.2 HA GLU 113 - H SER 411 far 0 87 0 - 9.5-16.8 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 = 0.88: HA SER 111 + H GLY 110 OK 88 90 100 98 4.6-4.9 3.0/537=96, 3737/1258=39 Violated in 0 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.64 A increased from 3.06 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + H GLY 110 OK 97 97 100 100 3.5-3.6 3.6=100 HA LEU 87 - H GLY 110 far 0 78 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.90: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.4-2.5 3.0=100 HA ARG 108 - H GLY 110 lone 3 85 50 6 3.4-5.0 1276/1256=6 HB2 SER 111 - H GLY 110 far 0 95 0 - 4.7-6.2 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 7 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.9-3.0 3.0=100 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.4-7.0 HA VAL 104 - H GLY 110 far 0 85 0 - 7.2-9.3 HA3 GLY 94 - H GLY 410 far 0 63 0 - 7.3-27.0 HA GLU 113 - H GLY 110 far 0 87 0 - 8.3-9.7 HA GLU 81 - H GLY 110 far 0 89 0 - 8.3-11.7 HA GLU 113 - H GLY 410 far 0 87 0 - 8.5-18.5 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.41 A increased from 3.92 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 3.7-4.4 541=94, 542/534=68...(10) Violated in 1 structures by 0.01 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 3.3-4.2 543=80, 535/534=74...(12) H GLY 110 - H ALA 115 poor 19 97 20 - 4.3-5.4 Violated in 4 structures by 0.04 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.4-2.9 630=87, 982/2.9=50...(11) H LEU 89 - H ALA 115 far 0 100 0 - 6.3-7.5 H GLN 59 - H ALA 115 far 0 85 0 - 7.2-10.7 H LEU 68 - H ALA 415 far 0 100 0 - 8.8-21.2 H GLN 101 - H ALA 415 far 0 96 0 - 9.8-24.7 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 4.23 A increased from 3.98 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 3.4-4.1 542=100, 1263/1284=59...(14) H GLN 107 - H ALA 115 far 0 99 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 5.09 A increased from 4.07 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 113 + H ALA 115 OK 100 100 100 100 4.2-5.0 3.6/534=92, 3.0/564=83...(7) HD3 PRO 112 - H ALA 115 far 12 100 13 - 5.6-6.1 HA3 GLY 94 - H ALA 415 far 12 95 13 - 2.9-22.8 HA VAL 104 - H ALA 115 far 2 100 3 - 5.6-9.0 HA2 GLY 110 - H ALA 115 far 0 87 0 - 6.4-7.1 HA LEU 62 - H ALA 115 far 0 83 0 - 6.5-9.4 HD2 PRO 97 - H ALA 415 far 0 89 0 - 7.8-22.1 HA LEU 62 - H ALA 415 far 0 83 0 - 8.2-15.0 HA GLU 113 - H ALA 415 far 0 100 0 - 8.9-15.1 HD3 PRO 58 - H ALA 115 far 0 93 0 - 9.3-12.1 HA ARG 66 - H ALA 115 far 0 100 0 - 9.7-12.5 Violated in 1 structures by 0.00 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.5-3.6 3.6=100 HA ALA 63 - H ALA 415 far 0 96 0 - 5.0-15.9 HA GLU 85 - H ALA 115 far 0 90 0 - 7.3-8.1 HA ALA 63 - H ALA 115 far 0 96 0 - 7.5-13.8 HA LEU 96 - H ALA 415 far 0 76 0 - 7.8-20.9 HA LEU 68 - H ALA 415 far 0 78 0 - 9.9-23.1 HD2 PRO 58 - H ALA 115 far 0 100 0 - 10.0-12.1 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 11 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.7-2.9 3.0=100 HA LEU 89 - H ALA 115 far 0 93 0 - 4.2-5.3 HA ALA 116 - H ALA 115 far 0 71 0 - 5.0-5.5 HA GLN 59 - H ALA 115 far 0 99 0 - 5.3-9.6 HA GLN 91 - H ALA 415 far 0 83 0 - 6.0-20.7 HA GLN 105 - H ALA 115 far 0 73 0 - 6.9-10.4 HA GLN 59 - H ALA 415 far 0 99 0 - 8.2-15.1 QA GLY 121 - H ALA 115 far 0 65 0 - 9.4-10.8 HA GLN 91 - H ALA 115 far 0 83 0 - 9.7-11.1 QA GLY 106 - H ALA 115 far 0 100 0 - 9.8-12.1 QA GLY 127 - H ALA 115 far 0 87 0 - 9.8-21.7 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 5 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.8-2.9 3.0=100 HA ALA 63 - H GLU 414 far 5 100 5 - 3.4-15.7 HA GLN 64 - H GLU 414 far 0 76 0 - 4.2-20.3 HA ALA 63 - H GLU 114 far 0 100 0 - 5.8-13.9 HA GLU 85 - H GLU 114 far 0 73 0 - 6.5-8.1 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 11 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.6 3.6=100 HA3 GLY 94 - H GLU 414 far 12 99 13 - 3.7-22.7 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.3-6.2 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.3-7.3 HA LEU 62 - H GLU 414 far 0 95 0 - 6.9-15.0 HA ARG 66 - H GLU 414 far 0 99 0 - 7.5-19.6 HA LEU 62 - H GLU 114 far 0 95 0 - 7.5-9.9 HA ARG 66 - H GLU 114 far 0 99 0 - 7.8-12.5 HA VAL 104 - H GLU 114 far 0 100 0 - 8.2-11.1 HD2 PRO 97 - H GLU 414 far 0 73 0 - 8.6-22.9 HD3 PRO 58 - H GLU 114 far 0 81 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.46 A increased from 5.14 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 114 OK 100 100 100 100 4.7-5.4 3.0/563=86, 545/535=79...(6) Violated in 1 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 109 - H ALA 115 far 15 100 15 - 4.7-5.9 Violated in 20 structures by 0.99 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.84 A increased from 2.52 A): 1 out of 3 assignments used, quality = 0.78: H LEU 118 + H ALA 117 OK 78 100 100 78 2.4-2.8 1694/1695=45, 4.6=23...(7) H GLU 114 - H ALA 117 far 0 98 0 - 4.5-5.2 HE21 GLN 71 - H ALA 417 far 0 71 0 - 6.7-25.6 Violated in 1 structures by 0.00 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 5.05 A increased from 4.25 A): 1 out of 11 assignments used, quality = 0.70: HA GLU 113 + H ALA 117 OK 70 71 100 99 4.1-5.1 1623/1294=86, 4.8/577=63...(5) HD3 PRO 98 - H ALA 417 far 7 96 8 - 4.3-25.4 HD2 PRO 97 - H ALA 417 far 2 100 3 - 4.8-20.8 HD3 PRO 58 - H ALA 117 far 2 99 3 - 5.4-9.2 HA VAL 104 - H ALA 117 far 0 68 0 - 6.0-8.8 HD3 PRO 112 - H ALA 117 far 0 89 0 - 8.4-9.7 HD3 PRO 58 - H ALA 417 far 0 99 0 - 9.6-18.3 HA ARG 48 - H ALA 417 far 0 97 0 - 9.7-17.9 QA GLY 128 - H ALA 117 far 0 92 0 - 9.8-21.7 HA2 GLY 110 - H ALA 117 far 0 100 0 - 9.9-11.3 HA ARG 66 - H ALA 417 far 0 76 0 - 9.9-20.7 Violated in 1 structures by 0.00 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 5 assignments used, quality = 0.97: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.4-3.6 3.6=100 HA ALA 115 + H ALA 117 OK 26 73 43 84 3.7-4.9 3.6/533=58, 3888/1293=29...(7) HD2 PRO 98 - H ALA 417 far 9 92 10 - 3.8-25.5 HA LEU 89 - H ALA 117 far 0 76 0 - 7.3-8.8 HA LEU 65 - H ALA 417 far 0 100 0 - 8.1-18.4 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 9 assignments used, quality = 0.64: HA GLU 114 + H ALA 117 OK 64 73 100 87 3.0-3.8 2.5/1292=55, 3874/533=30...(6) HA ALA 63 - H ALA 417 far 2 97 3 - 3.9-16.4 HA GLN 64 - H ALA 417 far 0 98 0 - 4.3-20.4 HA ALA 102 - H ALA 417 far 0 81 0 - 6.0-27.9 HD2 PRO 58 - H ALA 117 far 0 83 0 - 6.5-9.4 HA ALA 63 - H ALA 117 far 0 97 0 - 6.8-14.5 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.1-8.9 HA TYR 52 - H ALA 417 far 0 97 0 - 8.5-16.4 HA TYR 52 - H ALA 117 far 0 97 0 - 8.8-15.3 Violated in 3 structures by 0.01 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 7 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.7-2.9 2.9=100 HA GLU 60 - H ALA 417 far 17 99 18 - 2.5-15.9 HA THR 56 - H ALA 417 far 0 73 0 - 6.2-18.1 HA2 GLY 57 - H ALA 117 far 0 81 0 - 7.2-11.6 HA GLU 60 - H ALA 117 far 0 99 0 - 7.4-13.1 HA2 GLY 57 - H ALA 417 far 0 81 0 - 8.1-18.6 HA GLU 67 - H ALA 417 far 0 89 0 - 8.4-22.7 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.51 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.80: H ARG 44 + H ALA 42 OK 80 87 100 92 3.9-4.4 160/3.6=67, 121/4.6=55...(5) Violated in 0 structures by 0.00 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.7-2.9 2.9=100 HA2 GLY 39 + H ALA 42 OK 35 97 65 55 3.5-3.8 1504/2.9=31, ~1510=19...(4) HA ALA 43 - H ALA 42 far 0 100 0 - 5.1-5.5 HA LEU 68 - H ALA 42 far 0 92 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 5.22 A increased from 4.92 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 3.4-5.1 3973/1312=91...(10) QE PHE 92 - H VAL 419 far 0 99 0 - 9.5-14.7 Violated in 0 structures by 0.00 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 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 4.05 A increased from 3.60 A): 1 out of 8 assignments used, quality = 0.80: HA ALA 116 + H VAL 119 OK 80 87 100 92 3.1-4.0 3883/3969=55, 624/599=31...(10) HA ALA 115 - H VAL 119 far 12 99 13 - 4.4-5.4 HA GLN 59 - H VAL 119 far 0 95 0 - 6.4-9.7 QA GLY 127 - H VAL 119 far 0 71 0 - 7.6-16.6 HA GLN 59 - H VAL 419 far 0 95 0 - 8.4-17.1 QA GLY 106 - H VAL 119 far 0 98 0 - 8.7-10.4 HA LEU 89 - H VAL 119 far 0 99 0 - 8.9-10.5 HA GLN 91 - H VAL 419 far 0 65 0 - 9.7-20.9 Violated in 2 structures by 0.01 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.4-3.6 3.6=100 HA GLU 60 - H VAL 419 far 5 90 5 - 4.2-15.7 HA2 GLY 57 - H VAL 119 far 0 100 0 - 7.1-11.0 HA2 GLY 57 - H VAL 419 far 0 100 0 - 7.3-17.6 HA ARG 103 - H VAL 119 far 0 71 0 - 7.3-9.3 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.96 A increased from 3.72 A): 2 out of 14 assignments used, quality = 0.99: HA ALA 115 + H LEU 118 OK 96 99 100 96 3.4-3.9 3942/3921=55...(7) HA ALA 116 + H LEU 118 OK 79 87 95 96 3.5-4.5 3.6/574=68, 584/531=57...(6) HA GLN 59 - H LEU 118 far 0 95 0 - 5.8-10.1 QA GLY 127 - H LEU 118 far 0 71 0 - 6.7-17.7 QA GLY 127 - H ARG 123 far 0 27 0 - 7.0-11.9 HA ALA 116 - H ARG 123 far 0 35 0 - 7.6-9.3 HA GLN 91 - H LEU 418 far 0 65 0 - 7.7-21.0 HA LEU 89 - H LEU 118 far 0 99 0 - 7.8-9.6 QA GLY 127 - H ARG 423 far 0 27 0 - 8.1-31.8 HA GLN 59 - H LEU 418 far 0 95 0 - 8.5-16.9 QA GLY 106 - H LEU 118 far 0 98 0 - 9.3-11.0 QA GLY 106 - H ARG 123 far 0 43 0 - 9.5-12.4 HA ALA 115 - H ARG 123 far 0 45 0 - 9.6-11.3 QA GLY 127 - H LEU 418 far 0 71 0 - 9.9-34.6 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 2 assignments used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.6=100 HA PRO 126 - H GLY 427 far 0 99 0 - 8.4-40.4 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 5 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 12 100 13 - 4.1-15.0 QA GLY 106 - H GLY 127 far 0 65 0 - 7.1-20.0 QA GLY 121 - H GLY 427 far 0 100 0 - 7.3-34.8 QA GLY 127 - H GLY 427 far 0 97 0 - 7.6-38.2 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 2 assignments used, quality = 0.97: H ARG 124 + H GLU 125 OK 97 99 100 98 1.8-4.3 3.0/605=72, 590=68...(6) H ARG 124 - H GLU 425 far 0 99 0 - 8.7-30.4 Violated in 5 structures by 0.07 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 2 assignments 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...(6) H GLU 125 - H ARG 424 far 0 100 0 - 8.7-30.4 Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.86 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.94: H ARG 123 + H ARG 124 OK 94 96 100 99 2.4-4.2 609=95, 1300/4.0=44...(7) H LEU 118 - H ARG 124 far 0 89 0 - 9.3-12.2 Violated in 3 structures by 0.03 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.97: H GLY 121 + H LEU 122 OK 97 100 100 98 2.2-2.6 617=82, 597/594=29...(11) H VAL 104 - H LEU 122 far 0 100 0 - 5.7-8.4 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 = 0.91: H ARG 123 + H LEU 122 OK 91 96 100 96 2.0-2.6 603=75, 4.6/1326=27...(9) H LEU 118 - H LEU 122 far 0 89 0 - 5.5-6.7 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 3 assignments used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.7-4.1 597/592=82, 3.6/616=69...(7) H ALA 55 - H LEU 422 far 0 98 0 - 8.2-21.1 H ALA 55 - H LEU 122 far 0 98 0 - 10.0-16.4 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 2 assignments used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.5-2.8 597=100, 1496/1495=43...(7) H ALA 55 - H GLY 421 far 0 98 0 - 8.3-21.0 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 4 assignments used, quality = 0.97: H GLY 121 + H ASP 120 OK 97 100 100 97 2.5-2.8 596=79, 1495/1496=36...(7) H VAL 104 - H ASP 120 far 0 100 0 - 6.8-8.7 H ALA 115 - H ASP 120 far 0 73 0 - 7.9-8.8 H VAL 104 - H ASP 420 far 0 100 0 - 9.0-24.9 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 = 0.98: H VAL 119 + H ASP 120 OK 98 100 100 98 2.5-2.8 532=91, 3969/807=39...(6) 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 10 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.3-3.5 3.6=100 HD3 PRO 58 - H ALA 355 far 9 76 13 - 4.2-15.5 HA GLU 54 - H ALA 355 far 0 99 0 - 5.1-11.7 HD2 PRO 97 - H ALA 55 far 0 83 0 - 5.1-7.2 HD2 PRO 97 - H ALA 355 far 0 83 0 - 7.2-12.8 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.6-8.6 QA GLY 128 - H ALA 355 far 0 100 0 - 8.2-26.4 HD3 PRO 98 - H ALA 55 far 0 100 0 - 8.2-10.8 HD3 PRO 98 - H ALA 355 far 0 100 0 - 9.1-17.1 HD2 PRO 126 - H ALA 355 far 0 90 0 - 9.8-25.4 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 4 assignments used, quality = 0.00: HA PRO 97 - H ALA 55 far 0 68 0 - 7.6-9.8 HA HIS 51 - H ALA 355 far 0 92 0 - 8.4-14.7 HA HIS 51 - H ALA 55 far 0 92 0 - 9.2-11.2 HA PRO 97 - H ALA 355 far 0 68 0 - 9.4-16.2 Violated in 20 structures by 3.95 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 11 assignments used, quality = 0.99: H LEU 122 + H ARG 123 OK 99 100 100 99 2.0-2.6 593=96, 1326/4.6=33...(9) HE21 GLN 59 - H LEU 118 far 0 22 0 - 4.0-9.3 HE21 GLN 64 - H LEU 418 far 0 46 0 - 5.0-20.2 HE21 GLN 101 - H LEU 418 far 0 26 0 - 5.1-22.8 H LEU 122 - H LEU 118 far 0 46 0 - 5.5-6.7 HE21 GLN 59 - H ARG 123 far 0 60 0 - 6.4-12.7 HE21 GLN 64 - H ARG 423 far 0 100 0 - 7.9-21.1 HE21 GLN 101 - H ARG 123 far 0 68 0 - 9.1-12.4 HE21 GLN 101 - H LEU 118 far 0 26 0 - 9.2-11.9 HE21 GLN 101 - H ARG 423 far 0 68 0 - 9.4-20.7 HE21 GLN 59 - H ARG 423 far 0 60 0 - 9.9-24.0 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 2 assignments used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 2.9=100 HA GLU 125 - H GLU 425 far 0 71 0 - 5.6-33.4 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 2 assignments used, quality = 0.82: HA ARG 124 + H GLU 125 OK 82 97 100 85 2.1-3.5 3.6=67, 3.0/589=38, 573/4.3=28 HA ARG 124 - H GLU 425 far 0 97 0 - 8.5-31.3 Violated in 5 structures by 0.10 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 1 out of 6 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.3-4.8 4.7=100 HD3 PRO 58 - H GLU 125 far 0 93 0 - 8.1-15.7 HD2 PRO 126 - H GLU 425 far 0 81 0 - 8.6-35.2 HA VAL 104 - H GLU 125 far 0 100 0 - 9.1-14.9 HD2 PRO 97 - H GLU 125 far 0 89 0 - 9.7-15.6 HA GLU 54 - H GLU 125 far 0 57 0 - 9.8-16.2 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 4 assignments used, quality = 0.95: HA ARG 123 + H ARG 124 OK 85 93 100 91 2.2-3.6 3.6=81, 3.0/609=44...(4) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 3.0=100 HA ARG 124 - H ARG 424 far 0 68 0 - 9.0-29.5 HA ARG 123 - H ARG 424 far 0 93 0 - 9.8-26.3 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.79 A increased from 3.57 A): 1 out of 3 assignments used, quality = 0.97: H ARG 124 + H ARG 123 OK 97 99 100 97 2.4-4.2 591=90, 4.0/1300=44...(7) H ARG 108 - H LEU 118 far 0 43 0 - 7.3-9.4 H ARG 124 - H LEU 118 far 0 45 0 - 9.3-12.2 Violated in 3 structures by 0.04 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.49 A increased from 4.23 A): 1 out of 3 assignments used, quality = 0.97: HA ASP 120 + H ARG 123 OK 97 99 100 98 3.2-4.5 4031/3.4=62, 614/593=60...(5) HA GLU 125 - H ARG 123 far 0 85 0 - 5.5-8.6 HA ASP 120 - H LEU 118 far 0 45 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 10 assignments used, quality = 0.99: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.3-2.9 3.0=100 HA LEU 122 + H ARG 123 OK 91 100 100 91 3.2-3.6 3.6=58, 3.0/593=44...(8) HB THR 56 - H ARG 423 far 0 81 0 - 6.1-18.7 HA ALA 61 - H LEU 418 far 0 46 0 - 7.7-17.7 HA LEU 122 - H LEU 118 far 0 46 0 - 7.9-9.1 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.3-10.7 HA GLN 107 - H LEU 118 far 0 37 0 - 8.4-10.3 HA ARG 108 - H LEU 118 far 0 46 0 - 8.8-10.3 HA ARG 123 - H LEU 118 far 0 38 0 - 8.9-10.7 HB THR 56 - H LEU 418 far 0 32 0 - 9.3-20.5 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 3 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 2.6-4.6 2.2/1300=82, 2.5/3563=77...(8) QD ARG 123 - H LEU 118 far 0 45 0 - 7.5-9.3 QD ARG 123 - H ARG 423 far 0 99 0 - 9.8-19.9 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 3.0=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.7-5.1 HB THR 56 - H LEU 422 far 0 63 0 - 7.5-20.1 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 = 0.99: HA ASP 120 + H LEU 122 OK 99 100 100 99 3.7-4.7 3.6/592=74, 3.0/594=61...(6) HA GLU 125 - H LEU 122 far 0 68 0 - 5.6-10.5 Violated in 2 structures by 0.02 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.8-2.9 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 5.2-13.2 QA GLY 127 - H LEU 422 far 0 100 0 - 7.5-33.5 HA ALA 115 - H LEU 122 far 0 63 0 - 8.4-9.7 QA GLY 106 - H LEU 122 far 0 95 0 - 9.2-11.3 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 99 3.0-3.6 3963=49, 4006/3995=49...(10) 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 4 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.2-2.6 592=100, 1324/1318=34...(11) HE21 GLN 59 - H GLY 121 far 0 60 0 - 4.2-10.2 HE21 GLN 64 - H GLY 421 far 0 100 0 - 4.7-21.7 HE21 GLN 101 - H GLY 421 far 0 68 0 - 6.8-22.3 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 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 4.03 A increased from 3.80 A): 1 out of 5 assignments used, quality = 0.93: HA LEU 118 + H GLY 121 OK 93 99 100 94 3.3-4.1 1857=77, 4004/1318=37...(6) HA GLU 60 - H GLY 421 far 0 76 0 - 5.8-18.4 HA2 GLY 57 - H GLY 121 far 0 99 0 - 7.1-12.3 HA2 GLY 57 - H GLY 421 far 0 99 0 - 8.4-20.8 HA ARG 103 - H GLY 121 far 0 87 0 - 9.1-11.1 Violated in 1 structures by 0.01 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 7 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.3 2.5=100 QA GLY 127 - H GLY 121 far 0 97 0 - 5.0-15.4 QA GLY 127 - H GLY 421 far 0 97 0 - 7.7-34.3 HA ALA 115 - H GLY 121 far 0 83 0 - 7.8-8.5 HA GLN 105 - H GLY 421 far 0 89 0 - 8.3-28.5 HA GLN 59 - H GLY 121 far 0 100 0 - 8.6-12.0 QA GLY 106 - H GLY 421 far 0 100 0 - 9.7-29.2 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 = 0.99: HA VAL 119 + H GLY 121 OK 99 100 100 99 3.9-4.5 3.6/597=77, 616/592=74...(7) 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 3.5-3.6 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 3 assignments used, quality = 0.48: HA ALA 116 + H ASP 120 OK 48 100 55 88 3.8-5.1 3959/807=54, 1759/806=44...(6) HD2 PRO 98 - H ASP 420 far 8 78 10 - 2.6-23.2 HA ALA 115 - H ASP 120 far 0 89 0 - 6.7-7.7 Violated in 19 structures by 0.67 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.79 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.68: HA ALA 117 + H ASP 120 OK 68 87 100 78 3.0-3.7 3900/1496=47, 3905=37 HA THR 56 - H ASP 420 lone 0 99 30 0 3.5-16.2 HA ALA 55 - H ASP 420 far 0 83 0 - 5.9-20.1 HA GLU 53 - H ASP 420 far 0 68 0 - 9.1-17.6 HA THR 56 - H ASP 120 far 0 99 0 - 9.2-14.2 HA ALA 55 - H ASP 120 far 0 83 0 - 9.7-13.6 Violated in 3 structures by 0.02 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 5.1-5.4 3.0/599=99, 1761/3979=74 HA GLU 125 - H VAL 119 far 0 68 0 - 8.6-14.5 Violated in 0 structures by 0.00 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 5.50 A increased from 4.66 A): 2 out of 7 assignments used, quality = 0.80: HZ PHE 92 + H VAL 119 OK 69 71 98 100 4.2-5.5 2.2/582=83, 174/3969=66...(9) QD PHE 92 + H VAL 119 OK 35 100 35 100 5.1-6.7 2.2/582=83, 151/4.0=72...(6) HE22 GLN 59 - H VAL 119 poor 12 100 33 35 3.9-8.9 3976/3979=14...(4) H LEU 96 - H VAL 419 far 2 87 3 - 5.8-19.0 HE22 GLN 107 - H VAL 119 lone 0 89 38 1 5.3-7.3 H LEU 96 - H VAL 119 far 0 87 0 - 6.9-9.7 HE22 GLN 59 - H VAL 419 far 0 100 0 - 7.9-19.3 Violated in 0 structures by 0.00 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.50 A increased from 5.33 A): 1 out of 6 assignments used, quality = 0.87: HZ PHE 92 + H ASP 120 OK 87 100 88 100 4.8-5.9 174/807=84, 181/806=78...(6) HE22 GLN 59 - H ASP 120 poor 15 65 55 42 3.1-7.9 868/625=22, 3976/806=12...(4) HE22 GLN 64 - H ASP 420 lone 0 90 43 1 2.6-19.4 HE22 GLN 107 - H ASP 120 far 0 95 0 - 7.0-9.5 HE22 GLN 59 - H ASP 420 far 0 65 0 - 8.5-18.9 H PHE 50 - H ASP 420 far 0 99 0 - 9.7-18.5 Violated in 10 structures by 0.13 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): 1 out of 5 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.4-2.9 565=100, 2.9/982=55...(11) H ARG 70 - H LEU 68 far 10 65 15 - 3.7-4.5 H VAL 104 - H ALA 116 far 0 90 0 - 7.2-10.0 H GLY 121 - H ALA 116 far 0 90 0 - 7.6-8.6 H ALA 115 - H LEU 368 far 0 72 0 - 8.8-21.2 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 9 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.4-2.8 533=100, 1294/2.9=55...(13) H GLY 94 - H ALA 416 far 0 97 0 - 4.0-19.0 H ALA 61 - H ALA 416 far 0 73 0 - 6.7-14.7 H ALA 61 - H ALA 116 far 0 73 0 - 6.8-9.5 H ALA 117 - H LEU 368 far 0 71 0 - 7.6-21.6 H GLU 90 - H ALA 116 far 0 87 0 - 7.9-9.5 H GLY 94 - H ALA 116 far 0 97 0 - 8.6-9.8 H ALA 61 - H LEU 368 far 0 46 0 - 9.3-17.2 H ALA 61 - H LEU 68 far 0 46 0 - 9.9-11.7 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 4 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.4-4.9 544=100, 564/565=77...(12) H GLY 110 - H ALA 116 far 0 99 0 - 6.7-8.0 H GLU 113 - H LEU 368 far 0 71 0 - 6.9-18.6 H GLU 113 - H LEU 68 far 0 71 0 - 8.3-13.9 Violated in 4 structures by 0.02 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 3 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 - 3.6-6.5 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 7.5-11.1 Violated in 0 structures by 0.00 A. Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.4-2.8 494=97, 1219/2.8=49...(12) H GLY 39 - H GLU 41 far 0 85 0 - 3.9-5.8 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 2.3-2.5 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 2.3-3.0 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 5.5-7.6 HA ALA 43 - H GLY 39 far 0 78 0 - 7.8-9.2 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 = 0.71: QD PRO 38 + H GLY 39 OK 71 81 100 88 2.6-2.8 2.0/645=39, 1534=35...(8) Violated in 0 structures by 0.00 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 4.36 A increased from 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + H GLY 39 OK 100 100 100 100 3.5-4.1 1559=79, 1506/3.0=77...(12) Violated in 6 structures by 0.02 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 2.2-2.7 1.8/643=77, 4.3/640=70...(4) HB3 TRP 72 - H GLY 39 far 0 97 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + H GLY 39 OK 98 100 100 98 3.0-4.2 1.8/642=84, 1476/640=73 Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.56 A increased from 4.29 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.8-4.4 4.0=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 5.5-6.5 Violated in 2 structures by 0.01 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.99: QG PRO 38 + H GLY 39 OK 97 99 100 98 1.8-2.9 2.0/640=77, 2529=55...(9) HB3 PRO 38 + H GLY 39 OK 62 63 100 98 2.8-3.8 4.0=86, 2.9/640=63...(7) HB2 GLU 41 - H GLY 39 far 0 100 0 - 5.4-8.3 Violated in 0 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 = 0.97: QB ALA 42 + H GLY 39 OK 97 99 100 98 3.3-4.6 1504/3.0=69, 1510/3.0=60...(5) Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 5.02 A increased from 4.73 A): 1 out of 2 assignments used, quality = 1.00: HD1 TRP 72 + H ARG 44 OK 100 100 100 100 4.3-4.9 54=87, 1651/722=64...(9) HZ PHE 47 - H ARG 44 far 0 100 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 5.50 A increased from 4.98 A): 1 out of 2 assignments used, quality = 0.96: HD1 TRP 72 + HE ARG 44 OK 96 97 100 99 3.5-5.4 1832/2.9=64, ~253=54...(7) HZ PHE 47 - HE ARG 44 far 0 99 0 - 8.3-10.6 Violated in 0 structures by 0.00 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 3 assignments used, quality = 0.61: HA GLU 41 + HE ARG 44 OK 61 100 100 61 1.8-4.9 52/648=44, 128/7.4=29 HA SER 79 - HE ARG 344 far 0 89 0 - 8.1-32.8 HB2 SER 79 - HE ARG 344 far 0 89 0 - 8.9-32.7 Violated in 1 structures by 0.00 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 5 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 ARG 70 - HE ARG 344 far 2 85 3 - 4.1-31.7 HD3 PRO 75 - HE ARG 344 far 0 100 0 - 7.7-31.2 QD ARG 74 - HE ARG 44 far 0 96 0 - 8.2-11.7 QD ARG 74 - HE ARG 344 far 0 96 0 - 9.4-33.3 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 0 71 0 - 7.3-9.6 HB3 ASP 37 - HE ARG 44 far 0 94 0 - 7.9-14.9 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.50 A increased from 5.44 A): 0 out of 6 assignments used, quality = 0.00: HG2 PRO 40 - HE ARG 44 lone 0 65 45 1 4.2-6.9 HG3 GLU 81 - HE ARG 344 far 0 83 0 - 7.8-30.3 HG3 GLU 67 - HE ARG 344 far 0 93 0 - 8.4-30.4 HB2 MET 83 - HE ARG 44 far 0 83 0 - 9.2-12.2 HB2 PRO 38 - HE ARG 44 far 0 65 0 - 9.4-14.2 HG3 GLU 85 - HE ARG 344 far 0 85 0 - 9.7-27.1 Violated in 19 structures by 0.55 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 2 assignments used, quality = 0.00: HG3 ARG 70 - HE ARG 344 far 2 71 3 - 5.6-29.2 ?HB3 LEU 73 - HE ARG 44 far 1 55 3 - 5.6-8.8 Violated in 20 structures by 1.78 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 2.7-4.0 3.8=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 1 46 3 - 5.6-8.8 Violated in 20 structures by 2.12 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 2.2-3.8 3.8=100 ?HB3 LEU 73 - HE ARG 44 far 2 86 3 - 5.6-8.8 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.50 A increased from 4.94 A): 1 out of 3 assignments used, quality = 0.99: HA PHE 47 + H ARG 46 OK 99 100 100 100 5.0-5.4 2.9/397=97, 3.0/662=65...(4) HA SER 79 - H ARG 346 far 0 81 0 - 8.6-33.2 HB2 SER 79 - H ARG 346 far 0 81 0 - 8.8-32.9 Violated in 0 structures by 0.00 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 2.9=100 HB3 SER 111 - H ARG 346 far 0 99 0 - 8.4-24.3 HD2 PRO 75 - H ARG 346 far 0 100 0 - 8.9-32.6 HB3 SER 79 - H ARG 346 far 0 100 0 - 9.6-32.0 HA GLN 71 - H ARG 346 far 0 76 0 - 9.7-34.5 HA GLN 71 - H ARG 46 far 0 76 0 - 9.7-12.3 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 3 assignments used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.5-3.6 3.6=100 HA LYS 80 - H ARG 346 far 0 76 0 - 6.6-30.0 HA LEU 84 - H ARG 346 far 0 100 0 - 7.7-29.0 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 4 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 1.9-2.8 2.3/664=89, 2.1/666=65...(8) HB2 PHE 47 - H ARG 46 far 0 81 0 - 4.9-6.0 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.8-9.7 HD2 ARG 70 - H ARG 346 far 0 73 0 - 8.5-31.4 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.87: HB3 PHE 47 + H ARG 46 OK 83 89 100 93 4.2-4.7 675/397=73, 3.0/658=49...(5) HB2 CYS 49 + H ARG 46 OK 24 60 63 63 4.3-6.5 ~2003=43, 2002/2.9=34 HE2 LYS 80 - H ARG 346 far 0 60 0 - 6.5-32.3 HD3 ARG 66 - H ARG 346 far 0 93 0 - 7.2-26.5 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 5.32 A increased from 4.72 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 4.2-5.2 1847=90, 3.6/126=90...(6) HB3 TRP 72 - H ARG 46 far 2 65 3 - 5.7-7.4 QB PRO 40 - H ARG 46 far 0 100 0 - 8.1-9.1 HG2 GLN 64 - H ARG 46 far 0 97 0 - 9.6-13.8 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 3 assignments used, quality = 0.94: QB ARG 46 + H ARG 46 OK 94 99 100 94 2.1-2.4 3.4=59, 2.1/666=38...(10) HB3 GLU 81 - H ARG 346 far 0 78 0 - 7.3-27.9 HB2 LEU 65 - H ARG 46 far 0 60 0 - 9.3-12.6 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 6 assignments used, quality = 0.95: HB2 LEU 45 + H ARG 46 OK 95 97 100 98 2.0-3.5 1.8/667=64, 1872=50...(9) QD LYS 80 - H ARG 346 far 0 73 0 - 4.4-27.4 QB LEU 84 - H ARG 346 far 0 97 0 - 4.6-24.2 QB ARG 48 - H ARG 46 far 0 89 0 - 4.7-6.3 QE MET 83 - H ARG 346 far 0 99 0 - 8.5-28.4 HG2 ARG 70 - H ARG 346 far 0 81 0 - 9.1-32.0 Violated in 2 structures by 0.02 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 2 out of 5 assignments used, quality = 0.85: QG ARG 46 + H ARG 46 OK 81 85 98 98 2.8-3.4 2.1/664=77, 2.1/661=52...(7) HG LEU 45 + H ARG 46 OK 23 95 25 96 1.7-5.0 3.0/665=50, 3.0/667=45...(8) QG ARG 48 - H ARG 46 far 0 97 0 - 4.4-7.5 QB ALA 43 - H ARG 46 far 0 85 0 - 4.4-4.8 HG2 LYS 80 - H ARG 346 far 0 99 0 - 4.9-29.6 Violated in 1 structures by 0.01 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.86: HB3 LEU 45 + H ARG 46 OK 86 87 100 99 2.9-4.0 1.8/665=81, 4.6=51...(8) Violated in 3 structures by 0.06 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 68 - H ARG 46 far 5 95 5 - 3.9-6.8 QD2 LEU 68 - H ARG 346 far 0 95 0 - 7.9-27.7 HG LEU 65 - H ARG 46 far 0 78 0 - 9.5-12.2 Violated in 20 structures by 1.83 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 1.7-4.4 1952=94, 3.1/665=77...(10) HG LEU 73 - H ARG 46 far 0 65 0 - 9.6-14.0 Violated in 2 structures by 0.01 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.61 A increased from 4.34 A): 1 out of 5 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 2.7-4.5 3.1/665=83, 4.9=83...(9) QD1 LEU 84 - H ARG 346 far 0 89 0 - 6.1-24.9 QD1 LEU 87 - H ARG 46 far 0 89 0 - 8.8-10.3 QD1 LEU 65 - H ARG 46 far 0 100 0 - 9.3-10.9 QD1 LEU 65 - H ARG 346 far 0 100 0 - 9.9-20.9 Violated in 0 structures by 0.00 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.4-3.6 3.6=100 HB3 SER 111 - H PHE 347 far 0 99 0 - 7.8-22.3 HA GLN 71 - H PHE 47 far 0 76 0 - 9.0-11.1 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 6 assignments used, quality = 0.93: HA LEU 45 + H PHE 47 OK 93 97 100 97 3.9-4.8 3.6/397=87, 1958/132=66...(4) HA ARG 66 - H PHE 347 far 0 68 0 - 8.1-24.1 HA LYS 80 - H PHE 347 far 0 90 0 - 8.9-27.6 HA2 GLY 94 - H PHE 47 far 0 89 0 - 8.9-10.9 HA ARG 66 - H PHE 47 far 0 68 0 - 9.2-11.1 HA LEU 84 - H PHE 347 far 0 97 0 - 9.2-26.6 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 2.5-3.3 1.8/675=71, 4.1=71...(10) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.8-7.7 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 4 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.2 1.8/674=75, 4.1=75...(11) HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.4-6.3 HD3 ARG 66 - H PHE 347 far 0 93 0 - 6.3-24.0 HE2 LYS 80 - H PHE 347 far 0 60 0 - 9.0-29.9 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 4 assignments used, quality = 0.71: HA ARG 44 + H PHE 47 OK 71 76 100 93 3.3-4.5 745/132=48, 1846=42...(8) HB3 TRP 72 - H PHE 47 far 0 99 0 - 5.2-6.9 HG2 GLN 64 - H PHE 47 far 0 57 0 - 7.1-11.6 QB PRO 40 - H PHE 47 far 0 83 0 - 8.2-9.1 Violated in 2 structures by 0.01 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.85: QB ARG 46 + H PHE 47 OK 85 93 100 91 2.4-3.1 4.0=71, 3.4/397=53...(5) HB2 LEU 65 - H PHE 47 far 0 99 0 - 6.6-9.9 HB3 GLU 81 - H PHE 347 far 0 100 0 - 8.5-25.7 HB3 GLU 113 - H PHE 347 far 0 83 0 - 10.0-20.8 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.37 A increased from 4.11 A): 3 out of 7 assignments used, quality = 0.97: QB ALA 43 + H PHE 47 OK 89 96 100 93 3.4-4.4 1627/677=53, 1653/397=42...(6) QG ARG 46 + H PHE 47 OK 68 68 100 100 3.8-4.6 4.2=100 QG ARG 48 + H PHE 47 OK 26 100 33 80 3.2-6.4 747/132=57, 1987/131=38...(4) HG LEU 45 - H PHE 47 far 15 99 15 - 4.2-7.3 HG2 LYS 80 - H PHE 347 far 0 100 0 - 7.4-27.2 QB ALA 95 - H PHE 47 far 0 98 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 87 - H PHE 47 far 0 97 0 - 8.0-9.2 QD2 LEU 87 - H PHE 347 far 0 97 0 - 9.0-24.8 Violated in 20 structures by 3.63 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 4.13 A increased from 3.89 A): 2 out of 5 assignments used, quality = 0.99: HA ALA 43 + H LEU 45 OK 90 100 95 95 3.8-4.8 3.6/124=60, 1578=43...(6) HA ALA 42 + H LEU 45 OK 87 90 100 96 3.5-4.1 1583/685=60, 1581/688=58...(8) HA LEU 68 - H LEU 45 far 0 73 0 - 7.4-9.5 HA2 GLY 39 - H LEU 45 far 0 85 0 - 8.4-9.1 HA LEU 68 - H LEU 345 far 0 73 0 - 8.8-32.1 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 3 assignments used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.7-2.9 3.0=100 HA LYS 80 - H LEU 345 far 0 60 0 - 7.6-30.2 HA LEU 84 - H LEU 345 far 0 100 0 - 9.3-29.5 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 4 assignments used, quality = 0.87: QD ARG 46 + H LEU 45 OK 87 90 100 96 3.7-4.5 2.3/684=78, 661/126=68...(5) HD2 ARG 70 - H LEU 345 far 0 97 0 - 6.4-31.2 HB2 PHE 50 - H LEU 45 far 0 81 0 - 9.3-11.3 HA LEU 73 - H LEU 45 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 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 far 3 65 5 - 4.7-6.2 QB PRO 40 - H LEU 45 far 0 100 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.85 A increased from 4.08 A): 1 out of 3 assignments used, quality = 0.97: QB ARG 46 + H LEU 45 OK 97 99 100 98 4.2-4.8 664/126=91, 2.3/682=70...(4) HB3 GLU 81 - H LEU 345 far 0 78 0 - 5.8-28.1 HB2 LEU 65 - H LEU 45 far 0 60 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 7 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 99 2.1-2.7 1.8/687=59, 4.0=57...(13) QB ARG 48 - H LEU 45 far 0 89 0 - 4.2-6.3 QD LYS 80 - H LEU 345 far 0 73 0 - 5.1-27.2 QB LEU 84 - H LEU 345 far 0 97 0 - 6.0-24.6 HG2 ARG 70 - H LEU 345 far 0 81 0 - 8.3-31.7 QE MET 83 - H LEU 345 far 0 99 0 - 9.5-28.6 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 4.04 A increased from 3.23 A): 2 out of 7 assignments used, quality = 0.98: HG LEU 45 + H LEU 45 OK 95 95 100 100 2.0-4.0 1949=86, 2.1/688=77...(12) QB ALA 43 + H LEU 45 OK 67 85 85 92 4.2-4.9 3.6/124=57, 2.1/680=35...(8) QG ARG 48 - H LEU 45 far 17 97 18 - 3.8-7.2 QG ARG 46 - H LEU 45 far 0 85 0 - 5.0-6.0 HG2 LYS 80 - H LEU 345 far 0 99 0 - 5.0-29.5 QB ALA 43 - H LEU 345 far 0 85 0 - 9.9-30.1 Violated in 0 structures by 0.00 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.72 A increased from 3.50 A): 1 out of 3 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 3.4-3.6 1.8/685=84, 4.0=81...(11) QB ALA 42 - H LEU 45 far 0 63 0 - 4.5-5.2 Violated in 0 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 1.9-3.9 1950=79, 3.1/685=63...(12) Violated in 5 structures by 0.01 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 4.12 A increased from 3.88 A): 1 out of 5 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 1.9-4.2 2.1/688=80, 3.1/685=73...(10) QD1 LEU 87 - H LEU 45 far 0 89 0 - 7.3-9.6 QD1 LEU 84 - H LEU 345 far 0 89 0 - 7.6-25.2 QD1 LEU 65 - H LEU 45 far 0 100 0 - 9.8-11.2 Violated in 1 structures by 0.00 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 4.97 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 2.8-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.37 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.99: HA TRP 72 + H ALA 43 OK 99 99 100 100 3.5-5.4 1632/2.9=94, ~1652=53...(9) Violated in 0 structures by 0.00 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.89: QD ARG 46 + H ALA 43 OK 89 90 100 98 3.8-5.1 ~1584=66, ~1627=60...(6) HA LEU 73 - H ALA 43 far 0 100 0 - 7.9-8.9 HD2 ARG 70 - H ALA 43 far 0 97 0 - 8.9-11.8 HD2 ARG 70 - H ALA 343 far 0 97 0 - 9.8-32.2 Violated in 0 structures by 0.00 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 2 out of 3 assignments used, quality = 0.98: QB PRO 40 + H ALA 43 OK 94 100 98 96 4.5-5.2 2.2/740=80, ~1631=50...(6) HB3 TRP 72 + H ALA 43 OK 63 65 100 97 3.2-3.8 3.0/693=51, 2633/2.9=48...(8) HA ARG 44 - H ALA 43 poor 20 100 20 - 4.9-5.4 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 2 assignments used, quality = 0.00: HG3 GLN 71 - H ALA 43 far 4 57 8 - 5.2-9.9 HG2 GLU 81 - H ALA 343 far 0 100 0 - 9.7-27.7 Violated in 20 structures by 3.99 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 6 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 - 4.8-7.9 HG2 LYS 80 - H ALA 343 far 0 93 0 - 6.8-28.4 QG ARG 74 - H ALA 43 far 0 78 0 - 6.9-8.9 QG ARG 48 - H ALA 43 far 0 97 0 - 7.4-10.4 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 = 0.72: QB ALA 42 + H ALA 43 OK 72 83 100 87 2.4-3.0 3.6=68, 700/4.6=28...(5) 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 85 90 100 94 3.5-3.6 3.6=75, 2.1/698=66...(5) HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.2-6.0 HA LEU 68 - H ALA 43 far 0 73 0 - 6.7-7.9 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 = 0.85: QB ALA 42 + H ALA 42 OK 85 95 100 90 2.0-2.1 2.9=85, 698/4.6=20...(5) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 3.84 A increased from 3.62 A): 1 out of 3 assignments used, quality = 0.79: HB3 GLU 41 + H ALA 42 OK 79 100 100 79 2.9-3.9 4.6=58, 733/4.6=37, ~1585=20 QB ARG 48 - H ALA 42 far 0 89 0 - 8.5-10.7 HG LEU 84 - H ALA 342 far 0 85 0 - 9.7-30.8 Violated in 2 structures by 0.01 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.63: HB3 TRP 72 + H ALA 42 OK 40 93 95 45 4.5-5.6 703/579=30, 695/4.6=20 QB PRO 40 + H ALA 42 OK 39 95 100 41 4.6-5.3 695/4.6=30, 1511/580=15 HA ARG 44 - H ALA 42 far 0 90 0 - 6.6-7.1 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 5 assignments used, quality = 0.95: HB3 TRP 72 + H ARG 44 OK 82 99 100 82 2.0-3.3 2633/3.6=46, 3.9/647=33...(8) HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.8 3.0=100 QB TYR 52 - H GLU 54 far 1 47 3 - 4.1-6.6 QB PRO 40 - H ARG 44 far 0 81 0 - 4.5-5.1 QB TYR 52 - H GLU 354 far 0 47 0 - 6.6-11.5 Violated in 0 structures by 0.00 A. Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.50 A increased from 5.27 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 4.2-5.9 3.6/710=88, 1.8/706=86...(7) HD3 ARG 70 - H ARG 344 far 0 78 0 - 6.3-30.8 QD ARG 74 - H ARG 44 far 0 98 0 - 6.9-9.4 HD3 ARG 70 - H ARG 44 far 0 78 0 - 9.7-12.1 Violated in 17 structures by 0.30 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.31 A increased from 4.72 A): 1 out of 4 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 4.0-5.1 3.6/710=85, 3.6/708=82...(8) HB2 CYS 69 - H ARG 44 far 0 71 0 - 6.9-8.2 HB3 ASP 37 - H ARG 44 far 0 95 0 - 7.8-12.1 HB3 PHE 50 - H ARG 44 far 0 96 0 - 10.0-11.8 Violated in 0 structures by 0.00 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 1.9-4.5 4.9=93, 3.0/710=84...(9) 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 2.2-3.5 4.0=95, 1.8/710=81...(10) QD1 LEU 73 - H ARG 44 far 0 92 0 - 5.3-8.7 QD2 LEU 62 - H GLU 54 far 0 77 0 - 9.6-15.3 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 2.0-4.6 4.9=92, 3.0/710=83...(8) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.0-9.8 QD2 LEU 65 - H GLU 354 far 0 49 0 - 9.7-17.3 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 3 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.1-3.6 4.0=79, 1.8/708=67...(8) HB3 LYS 80 - H ARG 344 far 0 92 0 - 8.7-27.8 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 12 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.5-2.9 2.9=100 HD2 PRO 97 - H GLU 54 lone 8 98 45 18 2.3-6.0 3423/59=12, 1.8/712=3 HD3 PRO 58 - H GLU 354 far 0 96 0 - 4.9-15.2 HD3 PRO 98 - H GLU 54 far 0 99 0 - 5.4-8.9 HA GLU 54 - H GLU 354 far 0 100 0 - 6.3-12.1 HD2 PRO 40 - H ARG 44 far 0 65 0 - 7.0-7.6 HD3 PRO 58 - H GLU 54 far 0 96 0 - 7.2-9.6 HD2 PRO 97 - H GLU 354 far 0 98 0 - 7.4-11.8 HA GLU 81 - H ARG 344 far 0 80 0 - 7.7-25.7 HA ARG 48 - H ARG 44 far 0 80 0 - 7.8-8.8 HD3 PRO 98 - H GLU 354 far 0 99 0 - 8.1-16.3 QA GLY 128 - H GLU 354 far 0 97 0 - 8.3-26.4 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.46 A increased from 4.85 A): 2 out of 7 assignments used, quality = 0.89: QD ARG 46 + H ARG 44 OK 73 81 100 90 5.0-5.3 661/127=46, 682/124=43...(5) HB2 PHE 47 + H ARG 44 OK 58 72 93 87 5.1-6.3 1810/3.0=64, ~1809=58 HD3 PRO 97 - H GLU 54 poor 9 76 35 34 2.9-7.7 228/59=27, 1.8/711=7, ~3404=2 HA LEU 73 - H ARG 44 far 0 53 0 - 7.2-7.7 HD3 PRO 97 - H GLU 354 far 0 76 0 - 8.4-13.0 HB2 PHE 50 - H GLU 354 far 0 100 0 - 9.4-19.7 HB2 PHE 50 - H ARG 44 far 0 82 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 10 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.0-2.8 3.3=100 HB3 PRO 97 - H GLU 54 far 10 83 13 - 3.2-6.6 HB3 GLU 60 - H GLU 354 far 2 97 3 - 3.8-16.5 QB GLU 54 - H GLU 354 far 0 100 0 - 5.4-11.5 HG LEU 68 - H ARG 44 far 0 51 0 - 6.0-9.2 HB3 PRO 97 - H GLU 354 far 0 83 0 - 6.4-13.9 HB2 GLU 81 - H ARG 344 far 0 82 0 - 7.0-25.3 QG PRO 75 - H ARG 344 far 0 45 0 - 8.0-25.9 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.2-12.3 HB3 PRO 98 - H GLU 54 far 0 68 0 - 9.1-12.4 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 4 assignments used, quality = 0.77: HB2 ARG 44 + H ARG 44 OK 77 81 100 95 2.1-3.6 4.0=66, 1.8/708=39...(8) HB3 LEU 68 - H ARG 44 far 0 65 0 - 5.6-7.2 HB3 LYS 80 - H ARG 344 far 0 82 0 - 8.7-27.8 Violated in 1 structures by 0.00 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 9 assignments used, quality = 0.80: QB ALA 43 + H ARG 44 OK 80 82 100 98 2.3-2.7 1655=85, 2.9/121=49...(10) HG LEU 45 - H ARG 44 far 0 79 0 - 4.2-6.8 QG ARG 48 - H ARG 44 far 0 76 0 - 5.3-8.5 QB ALA 95 - H GLU 54 far 0 100 0 - 6.6-8.1 HG2 LYS 80 - H ARG 344 far 0 70 0 - 7.1-27.5 QG ARG 74 - H ARG 44 far 0 60 0 - 7.6-9.1 QB ALA 95 - H GLU 354 far 0 100 0 - 7.7-11.9 QG ARG 66 - H ARG 344 far 0 69 0 - 8.3-21.2 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 3.12 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 10 assignments used, quality = 0.97: HA GLU 53 + H GLU 54 OK 97 100 100 97 2.1-3.1 3.6=87, 96/4.5=34...(7) HA THR 56 - H GLU 354 far 7 87 8 - 3.2-12.4 HA2 GLY 57 - H GLU 354 far 5 65 8 - 2.9-13.3 HA GLU 60 - H GLU 354 far 0 96 0 - 6.0-16.8 HA THR 56 - H GLU 54 far 0 87 0 - 6.1-7.2 HA2 GLY 57 - H GLU 54 far 0 65 0 - 6.7-8.3 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.5-8.3 HA GLU 67 - H ARG 344 far 0 55 0 - 8.0-27.8 HA GLU 53 - H GLU 354 far 0 100 0 - 8.3-12.1 HA GLU 60 - H GLU 54 far 0 96 0 - 9.5-13.7 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 12 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.5-2.9 2.9=100 HD2 PRO 97 - H GLU 54 lone 5 69 58 13 2.3-6.0 3423/59=8, 3428/159=2...(4) HD3 PRO 58 - H GLU 354 far 0 63 0 - 4.9-15.2 HD3 PRO 98 - H GLU 54 far 0 82 0 - 5.4-8.9 HA GLU 54 - H GLU 354 far 0 82 0 - 6.3-12.1 HD2 PRO 40 - H ARG 44 far 0 97 0 - 7.0-7.6 HD3 PRO 58 - H GLU 54 far 0 63 0 - 7.2-9.6 HD2 PRO 97 - H GLU 354 far 0 69 0 - 7.4-11.8 HA GLU 81 - H ARG 344 far 0 100 0 - 7.7-25.7 HA ARG 48 - H ARG 44 far 0 100 0 - 7.8-8.8 HD3 PRO 98 - H GLU 354 far 0 82 0 - 8.1-16.3 QA GLY 128 - H GLU 354 far 0 81 0 - 8.3-26.4 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 6 assignments used, quality = 1.00: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.5-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 93 100 98 95 4.2-4.8 3.6/121=58, 2.9/579=49...(8) HA LEU 96 - H GLU 54 far 4 80 5 - 4.1-7.3 HA LEU 68 - H ARG 44 far 0 99 0 - 6.8-7.7 HA2 GLY 39 - H ARG 44 far 0 100 0 - 7.2-7.7 HA LEU 96 - H GLU 354 far 0 80 0 - 9.2-12.4 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 6 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-3.1 3.6=96, 96/4.5=33...(7) HA THR 56 - H GLU 354 far 6 81 8 - 3.2-12.4 HA GLU 60 - H GLU 354 far 0 49 0 - 6.0-16.8 HA THR 56 - H GLU 54 far 0 81 0 - 6.1-7.2 HA GLU 53 - H GLU 354 far 0 69 0 - 8.3-12.1 HA GLU 60 - H GLU 54 far 0 49 0 - 9.5-13.7 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 9 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.3-2.7 3.6=98, 2.9/121=51...(10) HG LEU 45 - H ARG 44 far 0 99 0 - 4.2-6.8 QG ARG 48 - H ARG 44 far 0 97 0 - 5.3-8.5 QB ALA 95 - H GLU 54 far 0 81 0 - 6.6-8.1 HG2 LYS 80 - H ARG 344 far 0 92 0 - 7.1-27.5 QG ARG 74 - H ARG 44 far 0 81 0 - 7.6-9.1 QB ALA 95 - H GLU 354 far 0 81 0 - 7.7-11.9 QG ARG 66 - H ARG 344 far 0 90 0 - 8.3-21.2 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 7 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.7-2.9 3.0=100 HA3 GLY 94 - H VAL 104 far 0 93 0 - 7.9-9.1 HD2 PRO 126 - H VAL 104 far 0 83 0 - 8.0-15.9 HA GLU 113 - H VAL 404 far 0 100 0 - 8.2-22.8 HD2 PRO 97 - H VAL 104 far 0 90 0 - 9.1-9.8 HA GLU 54 - H VAL 104 far 0 60 0 - 9.3-13.7 HD3 PRO 58 - H VAL 104 far 0 95 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.73 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 3.9-4.6 3591/2.8=90, 3589/728=77...(11) Violated in 0 structures by 0.00 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 2 out of 7 assignments used, quality = 0.98: QQG VAL 104 + H VAL 104 OK 97 97 100 99 1.6-2.1 2.8=95, 1.9/728=60...(10) QD1 LEU 122 + H VAL 104 OK 47 95 80 62 2.0-4.7 3994/486=19...(9) QD2 LEU 122 - H VAL 104 far 0 93 0 - 3.7-6.8 QG2 ILE 100 - H VAL 104 far 0 87 0 - 3.8-5.0 QD1 ILE 100 - H VAL 104 far 0 100 0 - 6.1-6.8 QG2 VAL 77 - H GLU 41 far 0 84 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 4.48 A increased from 3.77 A): 3 out of 5 assignments used, quality = 1.00: QB ALA 102 + H VAL 104 OK 99 100 100 99 4.4-5.0 242/486=84, 3558/3.6=66...(6) HB3 LEU 118 + H VAL 104 OK 53 83 65 99 4.1-5.5 3593/2.8=85, 3586/3.0=49...(10) QB ALA 42 + H GLU 41 OK 51 85 100 60 4.0-4.3 700/4.6=60 QB ALA 55 - H VAL 404 far 0 95 0 - 7.8-18.1 Violated in 0 structures by 0.00 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 10 assignments used, quality = 0.84: HB VAL 104 + H VAL 104 OK 84 100 95 88 2.4-3.4 3576=50, 1.9/726=45...(7) HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.0-5.7 QB ARG 123 - H VAL 104 far 0 99 0 - 6.0-10.2 HB3 PRO 98 - H VAL 104 far 0 76 0 - 7.6-10.2 HB2 PRO 109 - H VAL 104 far 0 71 0 - 7.7-10.2 HB3 PRO 126 - H VAL 104 far 0 90 0 - 8.2-18.2 QG PRO 75 - H GLU 341 far 0 62 0 - 8.8-28.6 HB3 GLU 81 - H GLU 341 far 0 51 0 - 9.0-28.6 HB3 PRO 98 - H VAL 404 far 0 76 0 - 9.1-28.8 QB GLU 76 - H GLU 341 far 0 54 0 - 9.4-33.2 Violated in 2 structures by 0.04 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.96 A increased from 4.67 A): 1 out of 7 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 1.9-4.8 3561=90, 3552/3.6=77...(12) QD ARG 46 - H GLU 41 far 0 85 0 - 7.0-8.0 HA LEU 73 - H GLU 41 far 0 100 0 - 7.2-8.2 HD3 PRO 97 - H VAL 104 far 0 85 0 - 7.4-8.1 HD2 ARG 70 - H GLU 341 far 0 99 0 - 9.2-33.6 QD ARG 124 - H VAL 404 far 0 75 0 - 9.6-27.2 QD ARG 124 - H VAL 104 far 0 75 0 - 10.0-14.8 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 far 2 96 3 - 4.5-5.5 HA ARG 44 - H GLU 41 far 0 87 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.76 A increased from 3.17 A): 1 out of 8 assignments used, quality = 0.95: HB3 GLU 41 + H GLU 41 OK 95 96 100 100 2.1-3.6 1.8/736=91, 4.0=81...(5) HG2 ARG 103 - H VAL 104 poor 15 54 28 - 3.5-5.2 HB ILE 100 - H VAL 104 far 0 83 0 - 4.4-5.2 HG2 ARG 123 - H VAL 104 far 0 75 0 - 7.0-11.0 HB3 ARG 124 - H VAL 104 far 0 81 0 - 8.1-15.4 QB ARG 48 - H GLU 41 far 0 71 0 - 9.4-11.4 HB3 ARG 124 - H VAL 404 far 0 81 0 - 9.9-28.9 HG LEU 87 - H GLU 41 far 0 100 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.55 A increased from 3.34 A): 1 out of 6 assignments used, quality = 0.97: HG2 GLU 41 + H GLU 41 OK 97 100 100 97 1.9-3.5 1.8/735=73, 26/736=68...(4) QB GLN 107 - H VAL 104 far 0 62 0 - 4.6-7.3 QG GLU 125 - H VAL 104 far 0 72 0 - 5.8-14.0 QG GLU 99 - H VAL 104 far 0 68 0 - 6.7-8.2 QG GLU 125 - H VAL 404 far 0 72 0 - 8.0-28.5 HB2 PRO 126 - H VAL 104 far 0 82 0 - 9.3-18.7 Violated in 4 structures by 0.02 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.97: HG3 GLU 41 + H GLU 41 OK 97 100 100 97 1.9-3.3 1.8/734=72, 3.0/736=63...(4) HG3 PRO 58 - H VAL 104 far 0 85 0 - 7.3-10.8 HG2 PRO 98 - H VAL 104 far 0 80 0 - 8.9-10.9 HG3 GLU 113 - H VAL 404 far 0 49 0 - 9.1-22.3 HG2 PRO 98 - H VAL 404 far 0 80 0 - 9.5-28.0 HG3 PRO 58 - H VAL 404 far 0 85 0 - 9.9-22.3 Violated in 0 structures by 0.00 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 12 assignments used, quality = 0.89: HB2 GLU 41 + H GLU 41 OK 89 100 100 89 2.3-2.9 1.8/733=47, 26/734=41...(4) HG3 GLN 101 - H VAL 104 far 0 85 0 - 3.9-5.8 HB3 PRO 38 - H GLU 41 far 0 71 0 - 5.2-7.3 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.3-5.8 QG PRO 38 - H GLU 41 far 0 98 0 - 6.0-6.9 HB3 PRO 58 - H VAL 104 far 0 64 0 - 6.8-9.3 QB GLU 99 - H VAL 104 far 0 81 0 - 7.1-7.9 HB2 GLU 125 - H VAL 104 far 0 84 0 - 7.3-14.6 QG PRO 126 - H VAL 104 far 0 76 0 - 7.3-16.3 HB2 GLU 125 - H VAL 404 far 0 84 0 - 8.3-30.7 HB3 PRO 97 - H VAL 404 far 0 64 0 - 8.8-23.2 HB3 PRO 97 - H VAL 104 far 0 64 0 - 10.0-10.7 Violated in 5 structures by 0.10 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 4.85 A increased from 3.88 A): 1 out of 3 assignments used, quality = 0.61: HA ILE 100 + H VAL 104 OK 61 79 98 80 3.9-4.6 3455/4.3=46, 3496/4.6=29...(6) HA ALA 43 - H GLU 41 far 0 68 0 - 6.9-7.4 HA GLU 90 - H VAL 104 far 0 72 0 - 9.4-10.7 Violated in 0 structures by 0.00 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 3.0-3.5 3526=69, 3501/2.8=65...(9) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.7-9.0 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 5 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 HA PRO 98 - H VAL 104 far 0 89 0 - 5.5-8.0 HA LEU 118 - H VAL 104 far 0 93 0 - 5.7-8.0 HA GLU 99 - H VAL 104 far 0 65 0 - 6.9-7.9 HA GLU 76 - H GLU 341 far 0 73 0 - 10.0-36.3 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 = 0.76: HA PRO 40 + H ALA 43 OK 76 89 100 86 3.2-3.7 1631/2.9=74, 2.2/695=39...(4) 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 8 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 3.0=100 HD3 PRO 112 - H ARG 348 far 0 97 0 - 6.1-22.1 HA GLU 81 - H ARG 348 far 0 89 0 - 7.3-25.4 HA ARG 66 - H ARG 348 far 0 90 0 - 7.4-23.5 HA GLU 113 - H ARG 348 far 0 87 0 - 7.8-17.6 HA3 GLY 94 - H ARG 48 far 0 63 0 - 8.4-10.4 HA ARG 66 - H ARG 48 far 0 90 0 - 9.0-11.3 HA LYS 80 - H ARG 348 far 0 68 0 - 9.9-27.7 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.54 A increased from 4.03 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 47 + H ARG 48 OK 100 100 100 100 3.9-4.4 4.2=100 QD ARG 46 - H ARG 48 far 2 78 3 - 4.6-6.3 HB2 PHE 50 - H ARG 48 far 0 89 0 - 5.5-6.7 Violated in 0 structures by 0.00 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.7-3.5 4.2=100 HD3 ARG 66 - H ARG 348 far 7 99 8 - 4.7-22.7 HB3 PHE 92 - H ARG 48 far 0 99 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.76 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 48 + H ARG 48 OK 99 100 100 100 2.7-4.6 2.1/747=90, 1983=78...(5) HB3 HIS 51 - H ARG 48 far 0 63 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 5 assignments used, quality = 0.75: HA ARG 44 + H ARG 48 OK 75 87 100 86 3.4-4.6 676/132=59, 1810/4.2=42 HB3 TRP 72 - H ARG 48 far 0 96 0 - 7.4-8.2 HG2 GLN 64 - H ARG 48 far 0 71 0 - 7.5-11.7 HG2 GLN 64 - H ARG 348 far 0 71 0 - 8.6-22.8 QB PRO 40 - H ARG 48 far 0 92 0 - 9.4-10.1 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 6 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.2-3.0 3.2=100 HG3 PRO 112 - H ARG 348 far 0 65 0 - 4.9-19.3 HG LEU 87 - H ARG 48 far 0 93 0 - 7.3-9.2 HG LEU 84 - H ARG 348 far 0 73 0 - 8.2-26.3 HB3 GLU 41 - H ARG 48 far 0 100 0 - 9.1-10.2 HG3 PRO 112 - H ARG 48 far 0 65 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 4.03 A increased from 3.58 A): 1 out of 7 assignments used, quality = 0.99: QG ARG 48 + H ARG 48 OK 99 99 100 99 1.5-4.1 4.3=81, 2.1/744=54...(9) QB ALA 43 - H ARG 48 far 0 92 0 - 5.0-6.2 HG LEU 45 - H ARG 48 far 0 98 0 - 5.3-7.2 QG ARG 46 - H ARG 48 far 0 76 0 - 5.4-6.3 QB ALA 95 - H ARG 48 far 0 96 0 - 7.9-10.1 HG2 LYS 80 - H ARG 348 far 0 100 0 - 8.9-27.6 Violated in 2 structures by 0.00 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 5.19 A increased from 4.88 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 4.4-5.2 1954=100, 764/1958=81 QD1 LEU 65 - H ARG 48 far 0 76 0 - 6.3-8.0 QD1 LEU 87 - H ARG 48 far 0 98 0 - 6.6-8.5 QD1 LEU 84 - H ARG 348 far 0 98 0 - 8.5-22.8 QD1 LEU 65 - H ARG 348 far 0 76 0 - 8.5-18.3 QD1 LEU 84 - H ARG 48 far 0 98 0 - 9.0-10.9 QD2 LEU 89 - H ARG 48 far 0 99 0 - 9.8-11.9 Violated in 2 structures by 0.00 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 2.8-2.9 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.1-8.1 QD ARG 46 - H LEU 73 far 0 98 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 4.22 A increased from 3.75 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 72 + H LEU 73 OK 100 100 100 100 3.9-4.1 2641=97, 1.8/2646=72...(8) QB PRO 40 - H LEU 73 poor 13 63 63 33 4.5-5.0 220/316=17, 227/3.6=15 HD3 ARG 78 - H LEU 73 far 0 99 0 - 7.0-11.6 Violated in 0 structures by 0.00 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 5.44 A increased from 4.58 A): 1 out of 6 assignments used, quality = 0.88: QB GLN 71 + H LEU 73 OK 88 100 100 88 4.8-5.5 3.9/315=88 HG3 MET 83 - H LEU 73 far 2 95 3 - 5.7-7.6 HB2 LEU 68 - H LEU 73 far 0 68 0 - 6.6-8.2 HG3 PRO 40 - H LEU 73 far 0 68 0 - 6.9-7.7 QB GLU 67 - H LEU 73 far 0 92 0 - 8.5-9.3 QG GLU 90 - H LEU 73 far 0 100 0 - 9.2-12.8 Violated in 2 structures by 0.00 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.8-3.7 1.8/753=71, 4.0=70...(17) ?HB3 LEU 73 + H LEU 73 OK 83 92 100 91 2.1-2.9 1907=37, 235/3.0=32...(8) HG3 GLN 91 - H LEU 73 far 0 73 0 - 9.5-11.1 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 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-2.9 1906=78, 2649/3.0=73...(12) QD2 LEU 68 - H LEU 73 far 0 100 0 - 6.9-8.0 HG LEU 65 - H LEU 73 far 0 99 0 - 9.7-12.1 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 4 assignments used, quality = 0.96: ?HB3 LEU 73 + H LEU 73 OK 85 98 100 87 2.1-2.9 236/3.0=30, 1931/1789=30...(8) HG LEU 73 + H LEU 73 OK 72 100 73 99 1.5-4.5 1936=54, 2.1/1789=53...(18) QD1 LEU 45 - H LEU 73 far 0 65 0 - 8.5-11.1 QD1 LEU 45 - H LEU 373 far 0 65 0 - 9.0-31.4 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 4 assignments used, quality = 0.81: QD1 LEU 73 + H LEU 73 OK 81 98 83 100 1.7-4.5 2.1/1789=66, 2.1/1936=60...(16) ?HB3 LEU 73 - H LEU 73 poor 19 38 100 50 2.1-2.9 1777/1789=15, 237/3.0=13...(7) HB3 ARG 44 - H LEU 73 far 0 76 0 - 5.4-8.3 HB3 ARG 44 - H LEU 373 far 0 76 0 - 9.9-32.4 Violated in 4 structures by 0.12 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 4.78 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.97: HA PHE 50 + H CYS 49 OK 97 100 100 97 4.4-4.8 3.0/141=90, 3.0/2026=53 HA GLN 64 - H CYS 349 far 4 89 5 - 4.6-24.4 HD2 PRO 112 - H CYS 349 far 2 100 3 - 4.6-21.5 HA GLN 64 - H CYS 49 far 0 89 0 - 7.6-11.2 Violated in 1 structures by 0.00 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.65: HA ARG 46 + H CYS 49 OK 65 83 100 78 3.0-3.9 2003/761=43, 2002/760=39 HB3 SER 111 - H CYS 349 far 0 99 0 - 5.7-23.3 HA PRO 112 - H CYS 349 far 0 81 0 - 7.6-20.0 HA PHE 92 - H CYS 49 far 0 99 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.1-3.3 3.6=100 HA GLU 81 - H CYS 349 far 0 73 0 - 7.5-26.0 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 5.12 A increased from 4.31 A): 1 out of 5 assignments used, quality = 0.78: HA LEU 45 + H CYS 49 OK 78 98 100 79 4.5-5.0 1958/138=72, 748/4.2=17 HA2 GLY 94 - H CYS 49 far 2 100 3 - 5.6-8.1 HA LEU 62 - H CYS 349 far 0 65 0 - 7.2-20.0 HA LEU 84 - H CYS 349 far 0 98 0 - 7.8-26.8 HA LEU 62 - H CYS 49 far 0 65 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.98: HB2 CYS 49 + H CYS 49 OK 98 100 100 98 2.2-3.5 1.8/761=79, 4.0=74...(4) HD2 ARG 66 - H CYS 349 far 0 97 0 - 4.3-21.9 HB3 PHE 92 - H CYS 349 far 0 65 0 - 8.4-20.2 HB3 PHE 92 - H CYS 49 far 0 65 0 - 9.0-11.1 HB2 PHE 92 - H CYS 349 far 0 73 0 - 9.2-20.8 Violated in 0 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 = 0.93: HB3 CYS 49 + H CYS 49 OK 93 100 100 94 2.1-3.0 1.8/760=65, 4.0=61...(4) 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 4 assignments used, quality = 0.67: QB ARG 48 + H CYS 49 OK 67 71 100 94 2.9-3.9 4.0=85, 3.2/138=60 HG3 PRO 112 - H CYS 349 far 2 93 3 - 4.3-19.5 HG LEU 84 - H CYS 349 far 0 97 0 - 7.0-26.8 HG LEU 87 - H CYS 49 far 0 100 0 - 9.6-11.1 Violated in 2 structures by 0.01 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.57 A increased from 4.06 A): 1 out of 6 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 3.0-4.5 4.2=100 QG ARG 46 - H CYS 49 far 8 76 10 - 4.8-5.8 HG LEU 45 - H CYS 49 far 0 98 0 - 5.9-8.0 QB ALA 43 - H CYS 49 far 0 92 0 - 6.5-7.6 QB ALA 95 - H CYS 49 far 0 96 0 - 7.0-8.9 HG2 LYS 80 - H CYS 349 far 0 100 0 - 9.0-28.4 Violated in 0 structures by 0.00 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 6 assignments used, quality = 0.00: HB VAL 104 - H LEU 93 far 0 100 0 - 6.3-7.4 HB2 LEU 65 - H LEU 93 far 0 85 0 - 6.3-8.0 HB3 GLN 101 - H LEU 93 far 0 92 0 - 6.7-8.8 HB2 PRO 109 - H LEU 93 far 0 71 0 - 7.2-9.7 HB2 LEU 65 - H LEU 393 far 0 85 0 - 9.5-18.1 HB3 GLU 81 - H LEU 393 far 0 68 0 - 9.9-24.3 Violated in 20 structures by 2.80 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 93 + H LEU 93 OK 99 100 100 100 2.5-3.6 3282=84, 1.8/3281=63...(11) HG LEU 62 - H LEU 93 far 5 60 8 - 2.5-8.8 HG LEU 62 - H LEU 393 far 0 60 0 - 5.2-15.3 HB3 LEU 65 - H LEU 93 far 0 92 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.82 A increased from 3.60 A): 1 out of 9 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 2.3-3.7 3300=74, 2.1/3294=65...(12) QG1 VAL 88 - H LEU 93 far 7 90 8 - 4.2-6.0 HB3 LEU 96 - H LEU 93 far 0 100 0 - 4.5-8.9 QD1 LEU 118 - H LEU 93 far 0 98 0 - 5.1-7.0 QG1 VAL 88 - H LEU 393 far 0 90 0 - 6.5-13.8 QD2 LEU 118 - H LEU 93 far 0 99 0 - 7.4-9.3 QG2 ILE 100 - H LEU 93 far 0 76 0 - 8.5-9.7 QD1 LEU 118 - H LEU 393 far 0 98 0 - 8.8-19.7 QD2 LEU 118 - H LEU 393 far 0 99 0 - 9.5-19.7 Violated in 0 structures by 0.00 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 2 out of 4 assignments used, quality = 0.89: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 1.7-2.6 2.1/766=59, 3294=55...(13) QD1 LEU 65 + H LEU 93 OK 29 71 48 87 3.6-5.8 3230/3.6=33, 2401/421=26...(10) QD1 LEU 65 - H LEU 393 far 0 71 0 - 7.7-13.9 QD2 LEU 93 - H LEU 393 far 0 85 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.82 A increased from 4.53 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 96 + H LEU 93 OK 85 85 100 100 3.7-5.0 3332/3.0=76, 3357=73...(13) Violated in 1 structures by 0.01 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 4 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 350 far 2 73 3 - 3.8-22.7 HD2 PRO 112 - H PHE 350 far 0 97 0 - 5.2-20.2 HA GLN 64 - H PHE 50 far 0 73 0 - 7.3-10.0 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 2 assignments used, quality = 0.85: HA ARG 48 + H PHE 50 OK 85 90 100 94 2.9-3.7 3.6/141=76, 1997=57, 3.4/777=37 QA GLY 128 - H PHE 350 far 0 96 0 - 9.8-33.7 Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 5.50 A increased from 4.81 A): 1 out of 6 assignments used, quality = 0.79: HA ARG 46 + H PHE 50 OK 79 83 98 98 4.8-5.6 757/141=87, 2003/4.4=63 HA PHE 92 - H PHE 50 far 0 99 0 - 6.1-7.4 HA PRO 112 - H PHE 350 far 0 81 0 - 6.2-18.4 HB3 SER 111 - H PHE 350 far 0 99 0 - 7.0-22.1 HA PHE 92 - H PHE 350 far 0 99 0 - 8.3-19.6 QA GLY 121 - H PHE 350 far 0 73 0 - 9.2-20.6 Violated in 4 structures by 0.01 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 50 + H PHE 50 OK 97 100 100 97 2.2-3.3 1.8/775=68, 2021=67...(7) HB2 PHE 47 - H PHE 50 far 0 97 0 - 5.4-6.7 QD ARG 46 - H PHE 50 far 0 98 0 - 5.7-8.4 Violated in 1 structures by 0.01 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 6 assignments used, quality = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 3.8-4.4 4.4=95, 1.8/774=77...(4) HD2 ARG 66 - H PHE 350 far 2 97 3 - 4.8-20.7 HB3 PHE 92 - H PHE 350 far 0 65 0 - 6.4-18.3 HB3 PHE 92 - H PHE 50 far 0 65 0 - 6.9-9.6 HB2 PHE 92 - H PHE 350 far 0 73 0 - 7.6-19.0 HB2 PHE 92 - H PHE 50 far 0 73 0 - 8.3-10.2 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 4 assignments used, quality = 0.76: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 3.3-4.4 4.4=96, 1.8/773=78...(4) QD ARG 48 - H PHE 50 far 2 85 3 - 4.6-6.8 HB3 HIS 51 - H PHE 50 far 0 93 0 - 6.3-6.7 HB3 HIS 51 - H PHE 350 far 0 93 0 - 9.8-24.1 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 = 0.96: HB3 PHE 50 + H PHE 50 OK 96 99 100 97 2.1-2.7 1.8/772=72, 2017=69...(6) HB2 CYS 69 - H PHE 50 far 0 83 0 - 9.5-11.6 HD3 ARG 44 - H PHE 50 far 0 95 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 5.22 A increased from 4.64 A): 1 out of 5 assignments used, quality = 0.75: HG2 GLN 91 + H PHE 50 OK 75 100 98 77 3.3-5.1 8296/779=77 QB ARG 66 - H PHE 350 far 5 71 8 - 4.6-18.5 HG3 PRO 112 - H PHE 350 far 2 93 3 - 3.5-18.2 HG3 PRO 112 - H PHE 50 far 0 93 0 - 8.5-14.9 HG LEU 84 - H PHE 350 far 0 89 0 - 9.7-25.6 Violated in 0 structures by 0.00 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.49 A increased from 4.39 A): 2 out of 7 assignments used, quality = 0.98: QG ARG 48 + H PHE 50 OK 97 100 100 97 4.7-5.4 4.2/141=86, 3.4/770=79 QB ALA 95 + H PHE 50 OK 22 100 23 100 5.2-6.9 278/4.5=78, 2008/775=77...(6) QG ARG 66 - H PHE 350 far 10 68 15 - 3.2-17.8 QB ALA 43 - H PHE 50 far 0 99 0 - 7.6-8.8 HG LEU 45 - H PHE 50 far 0 100 0 - 8.0-10.3 QB ALA 95 - H PHE 350 far 0 100 0 - 8.6-14.9 QG ARG 66 - H PHE 50 far 0 68 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 5.00 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 68 + H PHE 50 OK 99 100 100 100 3.7-5.0 2509=83, 2009/775=67...(5) QD1 LEU 68 - H PHE 350 far 0 100 0 - 7.0-20.8 Violated in 1 structures by 0.00 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 65 + H PHE 50 OK 99 100 100 99 2.9-4.4 2370/775=64, 2014/772=57...(9) QD2 LEU 65 - H PHE 350 far 0 100 0 - 7.2-18.0 HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.4-11.8 Violated in 5 structures by 0.02 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.3-4.3 4.5=91, 3.0/796=86...(7) QD ARG 46 - H HIS 51 far 0 100 0 - 8.0-11.2 HB2 PHE 47 - H HIS 51 far 0 89 0 - 8.7-10.8 HD3 PRO 97 - H HIS 51 far 0 83 0 - 9.5-11.0 Violated in 1 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.97: HB2 HIS 51 + H HIS 51 OK 97 99 100 98 2.2-2.8 2057=80, 1.8/2055=65...(6) HB2 HIS 51 - H HIS 351 far 0 99 0 - 8.6-22.1 Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 4.03 A increased from 3.58 A): 1 out of 3 assignments used, quality = 0.94: HB3 HIS 51 + H HIS 51 OK 94 95 100 100 3.3-3.9 4.0=99, 1.8/782=85...(6) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.4-7.6 HB3 HIS 51 - H HIS 351 far 0 95 0 - 7.5-21.2 Violated in 0 structures by 0.00 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 3.1-4.6 4.5=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 6 assignments used, quality = 0.00: HB2 GLN 64 - H HIS 51 far 10 97 10 - 4.7-9.1 HG2 PRO 58 - H HIS 351 far 0 96 0 - 7.1-12.6 HB2 GLN 64 - H HIS 351 far 0 97 0 - 7.8-21.7 QG GLU 54 - H HIS 351 far 0 98 0 - 8.1-14.9 HG2 PRO 58 - H HIS 51 far 0 96 0 - 9.9-15.3 QG GLU 54 - H HIS 51 far 0 98 0 - 9.9-12.8 Violated in 20 structures by 1.52 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.50 A increased from 5.08 A): 1 out of 5 assignments used, quality = 0.92: QB ALA 95 + H HIS 51 OK 92 100 93 100 3.6-5.5 1718/3.0=88, 278/75=80...(10) QG ARG 66 - H HIS 351 far 2 85 3 - 6.0-18.5 QB ALA 95 - H HIS 351 far 0 100 0 - 7.7-12.9 QG ARG 48 - H HIS 51 far 0 99 0 - 7.7-9.4 QG ARG 66 - H HIS 51 far 0 85 0 - 9.0-13.9 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 6 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 3.0=100 HD2 PRO 58 - H TYR 352 far 0 100 0 - 5.7-11.6 HA ALA 63 - H TYR 352 far 0 100 0 - 5.8-16.9 HD2 PRO 58 - H TYR 52 far 0 100 0 - 6.3-10.1 HA TYR 52 - H TYR 352 far 0 100 0 - 6.5-13.7 HA GLN 64 - H TYR 352 far 0 73 0 - 7.5-19.9 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.50 A increased from 5.06 A): 2 out of 11 assignments used, quality = 0.87: HD2 PRO 97 + H TYR 52 OK 80 100 85 94 4.3-5.8 3426/149=68, ~3382=50...(5) HA3 GLY 94 + H TYR 52 OK 35 63 78 72 5.1-6.5 4.9/1727=72 HD3 PRO 58 - H TYR 352 far 5 100 5 - 5.1-11.4 HA GLU 54 - H TYR 52 far 0 92 0 - 6.7-7.9 HD3 PRO 98 - H TYR 52 far 0 85 0 - 7.3-8.6 HD3 PRO 58 - H TYR 52 far 0 100 0 - 7.5-11.3 HA ARG 48 - H TYR 52 far 0 87 0 - 8.6-10.3 HD2 PRO 97 - H TYR 352 far 0 100 0 - 9.1-14.1 HA GLU 54 - H TYR 352 far 0 92 0 - 9.1-12.7 HA GLU 113 - H TYR 52 far 0 87 0 - 9.5-15.3 HA GLU 113 - H TYR 352 far 0 87 0 - 9.7-17.2 Violated in 0 structures by 0.00 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 4.58 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.96: HB2 HIS 51 + H TYR 52 OK 96 96 100 100 4.1-4.5 4.1=100 HB2 HIS 51 - H TYR 352 far 0 96 0 - 9.6-18.9 Violated in 0 structures by 0.00 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.96: QB TYR 52 + H TYR 52 OK 96 100 100 96 2.1-2.6 3.4=87, 2.1/149=43...(5) QB TYR 52 - H TYR 352 far 0 100 0 - 4.4-10.8 HB2 ASP 120 - H TYR 352 far 0 85 0 - 6.9-14.6 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 4 assignments used, quality = 0.97: QB ALA 95 + H TYR 52 OK 97 100 98 100 2.3-3.4 1727=100, 1713/791=53...(14) QB ALA 95 - H TYR 352 far 0 100 0 - 5.4-10.7 QG ARG 66 - H TYR 352 far 0 85 0 - 7.6-18.2 QG ARG 48 - H TYR 52 far 0 99 0 - 8.8-11.2 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 4 assignments used, quality = 0.38: HG LEU 96 + H TYR 52 OK 38 97 48 83 4.1-7.6 3310/1727=40, ~8179=38...(4) HG2 GLN 91 - H TYR 52 far 0 71 0 - 7.6-9.5 QB ARG 66 - H TYR 352 far 0 100 0 - 8.1-18.5 HG LEU 96 - H TYR 352 far 0 97 0 - 9.0-13.5 Violated in 18 structures by 1.02 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 0 out of 8 assignments used, quality = 0.00: HB3 GLU 60 - H TYR 352 far 16 90 18 - 1.7-13.0 HB3 PRO 97 - H TYR 52 far 7 93 8 - 5.5-7.0 HB3 GLU 60 - H TYR 52 far 0 90 0 - 6.3-10.6 QB GLU 54 - H TYR 52 far 0 100 0 - 6.6-8.8 QB GLU 54 - H TYR 352 far 0 100 0 - 7.9-13.0 QB GLU 99 - H TYR 52 far 0 71 0 - 8.8-10.8 HB3 PRO 97 - H TYR 352 far 0 93 0 - 9.3-16.9 HG LEU 93 - H TYR 52 far 0 73 0 - 9.6-10.4 Violated in 12 structures by 0.30 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 58 - H TYR 352 far 2 76 3 - 5.7-13.7 HG3 PRO 58 - H TYR 52 far 0 76 0 - 7.7-11.1 Violated in 20 structures by 2.11 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 4 assignments used, quality = 0.92: HA PHE 50 + H HIS 51 OK 92 100 100 92 2.1-2.3 2029=71, 81/75=31...(8) HA GLN 64 - H HIS 351 far 0 73 0 - 6.5-21.9 HA GLN 64 - H HIS 51 far 0 73 0 - 7.3-11.1 HD2 PRO 112 - H HIS 351 far 0 97 0 - 9.5-21.0 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.50 A increased from 5.13 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 50 + H GLU 53 OK 96 100 98 99 4.4-6.1 2071/2073=87, 262/4.0=79 QE PHE 50 - H GLU 353 far 0 100 0 - 6.9-13.8 Violated in 14 structures by 0.17 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 10 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.8-2.9 3.0=100 HA THR 56 - H GLU 53 poor 18 78 23 - 4.0-6.3 HA THR 56 - H GLU 353 far 6 78 8 - 2.4-12.5 HA2 GLY 57 - H GLU 353 far 6 76 8 - 4.0-9.0 HA GLU 60 - H GLU 353 far 2 99 3 - 4.1-14.8 HA2 GLY 57 - H GLU 53 far 0 76 0 - 5.4-7.8 HA GLU 60 - H GLU 53 far 0 99 0 - 6.0-10.4 HA GLU 53 - H GLU 353 far 0 100 0 - 6.5-13.4 HA ALA 117 - H GLU 353 far 0 97 0 - 7.4-16.9 HA ALA 117 - H GLU 53 far 0 97 0 - 9.2-16.7 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 8 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.4 2073=100, 3.7/61=38...(5) HA TYR 52 - H GLU 353 far 0 100 0 - 5.2-13.4 HD2 PRO 58 - H GLU 53 far 0 96 0 - 5.2-8.3 HD2 PRO 58 - H GLU 353 far 0 96 0 - 5.6-10.5 HA ALA 63 - H GLU 353 far 0 100 0 - 8.6-18.9 HA GLN 64 - H GLU 353 far 0 89 0 - 9.0-21.0 HA ALA 63 - H GLU 53 far 0 100 0 - 9.5-14.7 HA GLN 64 - H GLU 53 far 0 89 0 - 9.9-14.0 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 4 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.0-3.7 4.0=100 QB TYR 52 - H GLU 353 far 0 99 0 - 5.1-10.6 HB2 ASP 120 - H GLU 353 far 0 96 0 - 5.2-14.6 HB2 ASP 120 - H GLU 53 far 0 96 0 - 8.4-15.6 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 4 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.5-2.2 2093=100, 96/3.0=74...(11) QG GLU 53 - H GLU 353 far 10 100 10 - 3.7-13.0 HB3 GLN 64 - H GLU 53 far 0 90 0 - 9.3-12.5 HB3 GLN 64 - H GLU 353 far 0 90 0 - 9.3-20.5 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 5 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 2.4-3.5 3.8=100 QB ARG 123 - H GLU 353 far 2 100 3 - 3.8-16.3 HB2 GLU 53 - H GLU 353 far 2 100 3 - 3.8-13.1 QB ARG 123 - H GLU 53 far 0 100 0 - 8.8-13.5 HB3 GLN 101 - H GLU 53 far 0 78 0 - 9.6-11.9 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 7 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 2.2-3.6 3.8=100 HG2 ARG 123 - H GLU 353 far 2 81 3 - 3.5-19.1 HB3 GLU 53 - H GLU 353 far 0 97 0 - 5.4-14.2 HB3 ARG 124 - H GLU 353 far 0 100 0 - 6.8-22.4 HB ILE 100 - H GLU 53 far 0 93 0 - 8.0-11.3 HG2 ARG 123 - H GLU 53 far 0 81 0 - 8.7-15.8 HB ILE 100 - H GLU 353 far 0 93 0 - 8.8-15.3 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 3 assignments used, quality = 0.63: HB2 ASP 120 + H ASP 120 OK 63 68 100 92 2.1-2.6 1.8/1494=65, 1496=52...(5) QB TYR 52 - H ASP 420 far 0 99 0 - 5.5-11.9 QB TYR 52 - H ASP 120 far 0 99 0 - 7.4-10.5 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 4.09 A increased from 3.27 A): 2 out of 10 assignments used, quality = 1.00: HB VAL 119 + H ASP 120 OK 100 100 100 100 2.5-4.3 3968=84, 2.1/806=80...(8) HG2 PRO 58 + H ASP 120 OK 67 96 78 91 1.8-5.1 1489/1496=47...(6) HG2 PRO 97 - H ASP 420 far 0 97 0 - 4.9-21.4 QG GLU 54 - H ASP 120 far 0 98 0 - 5.8-13.2 HB2 GLN 64 - H ASP 420 far 0 97 0 - 6.6-20.0 QB GLN 107 - H ASP 120 far 0 68 0 - 8.1-10.3 QG GLU 54 - H ASP 420 far 0 98 0 - 8.1-18.7 HG2 PRO 97 - H ASP 120 far 0 97 0 - 8.3-10.9 HG3 GLU 114 - H ASP 120 far 0 100 0 - 8.3-11.4 HG3 GLU 67 - H ASP 420 far 0 85 0 - 9.6-25.2 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 3 assignments used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.4-3.3 3981=82, 2.1/807=64...(12) QD2 LEU 68 - H ASP 420 far 0 92 0 - 7.2-21.2 QG2 VAL 119 - H ASP 420 far 0 100 0 - 8.7-16.8 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 2 assignments used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 2.2-3.9 3970=94, 2.1/806=75...(11) QG1 VAL 119 - H ASP 420 far 0 100 0 - 8.7-16.7 Violated in 4 structures by 0.02 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.95: QB GLU 54 + H ALA 55 OK 95 100 100 96 2.4-3.6 4.0=79, 2.1/809=58...(5) QB GLU 54 - H ALA 355 far 0 100 0 - 4.4-11.0 HB3 PRO 97 - H ALA 55 far 0 81 0 - 6.0-8.3 HB3 GLU 60 - H ALA 355 far 0 98 0 - 6.2-15.6 HB3 PRO 97 - H ALA 355 far 0 81 0 - 7.1-14.6 HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 4.10 A increased from 3.65 A): 1 out of 9 assignments used, quality = 0.92: QG GLU 54 + H ALA 55 OK 92 92 100 100 2.2-4.0 4.3=85, 2.1/808=80...(7) QG GLU 54 - H ALA 355 lone 3 92 25 15 3.8-12.4 ~2115=5, ~2113=4...(4) HG2 PRO 58 - H ALA 355 far 0 87 0 - 5.4-17.0 HG2 PRO 97 - H ALA 55 far 0 100 0 - 5.6-9.4 HB VAL 119 - H ALA 355 far 0 98 0 - 6.7-17.1 HG2 PRO 97 - H ALA 355 far 0 100 0 - 6.9-14.3 QG GLU 125 - H ALA 355 far 0 71 0 - 8.6-21.2 HB VAL 119 - H ALA 55 far 0 98 0 - 9.0-12.9 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.71: HB3 GLU 53 + H ALA 55 OK 71 73 100 97 2.5-4.2 ~1709=54, ~1710=47...(7) HG2 ARG 123 - H ALA 355 far 7 99 8 - 4.6-17.9 HB3 GLU 53 - H ALA 355 far 0 73 0 - 6.5-11.8 HG2 ARG 123 - H ALA 55 far 0 99 0 - 7.3-14.0 HB ILE 100 - H ALA 355 far 0 100 0 - 7.9-15.8 HB ILE 100 - H ALA 55 far 0 100 0 - 8.0-11.9 HB3 ARG 124 - H ALA 355 far 0 90 0 - 8.7-23.0 HB3 ARG 124 - H ALA 55 far 0 90 0 - 9.7-18.3 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 2 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.1-2.5 2.9=100 QB ALA 55 - H ALA 355 far 3 100 3 - 3.5-8.5 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 5.50 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.82: QG2 THR 56 + H ALA 55 OK 82 83 100 99 4.2-5.6 4.0/153=82, ~8150=67...(6) QG2 THR 56 - H ALA 355 far 6 83 8 - 5.0-10.7 Violated in 1 structures by 0.01 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.4-4.7 2186=96, 3.6/153=75...(8) HD3 PRO 58 - H THR 356 poor 18 81 23 - 2.5-13.1 HA GLU 54 - H THR 356 far 15 100 15 - 4.7-10.1 HD2 PRO 97 - H THR 56 far 2 87 3 - 5.4-7.5 HD2 PRO 97 - H THR 356 far 0 87 0 - 6.0-11.6 HD3 PRO 58 - H THR 56 far 0 81 0 - 6.3-7.2 HD3 PRO 98 - H THR 356 far 0 100 0 - 9.2-16.3 HD3 PRO 98 - H THR 56 far 0 100 0 - 9.3-11.4 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 3 assignments used, quality = 0.97: QG GLU 53 + H THR 56 OK 97 100 98 100 1.8-4.6 2091=94, 2.5/815=64...(11) QG GLU 53 - H THR 356 far 10 100 10 - 3.4-11.2 HB3 GLN 64 - H THR 356 far 0 90 0 - 7.8-19.8 Violated in 1 structures by 0.02 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 1 out of 6 assignments used, quality = 0.94: HB2 GLU 53 + H THR 56 OK 94 95 100 100 2.0-3.5 2.5/814=71, 2096=67...(9) QB ARG 123 - H THR 356 far 9 95 10 - 4.4-14.7 HB2 GLU 53 - H THR 356 far 2 95 3 - 4.6-11.4 HB3 GLU 60 - H THR 56 far 0 87 0 - 5.6-8.6 HB3 GLU 60 - H THR 356 far 0 87 0 - 6.0-14.2 QB ARG 123 - H THR 56 far 0 95 0 - 6.1-12.7 Violated in 0 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 5 assignments used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 3.1-5.0 1.8/815=90, 2.5/814=83...(8) HB3 GLU 53 - H THR 356 far 2 100 3 - 4.5-12.5 HB ILE 100 - H THR 356 far 0 65 0 - 7.0-14.4 HB ILE 100 - H THR 56 far 0 65 0 - 8.4-12.0 HB3 ARG 124 - H THR 356 far 0 97 0 - 8.4-21.6 Violated in 2 structures by 0.01 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.7-3.4 1707=99, 2.9/153=49...(9) QB ALA 55 - H THR 356 far 0 99 0 - 5.3-8.7 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 2.3-3.8 4.0=85, 111/3.0=70...(11) QG2 THR 56 - H THR 356 far 5 99 5 - 4.2-9.9 Violated in 3 structures by 0.01 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.61 A increased from 3.04 A): 3 out of 6 assignments used, quality = 0.98: HB THR 56 + H GLY 57 OK 86 97 90 98 2.4-4.4 110/3.6=62, 2.1/827=60...(9) HA THR 56 + H GLY 57 OK 65 65 100 100 3.0-3.6 3.6=100 HA ALA 55 + H GLY 57 OK 59 100 78 76 3.3-4.7 2.1/826=41, 2124=34...(6) HA ALA 55 - H GLY 357 far 7 100 8 - 3.4-12.9 HA THR 56 - H GLY 357 far 0 65 0 - 5.0-10.0 HB THR 56 - H GLY 357 far 0 97 0 - 6.5-10.8 Violated in 0 structures by 0.00 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 8 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-2.9 3.0=100 HA2 GLY 57 - H GLY 357 poor 10 97 23 44 1.2-12.3 1.8/158=11, 950/3.0=11...(9) HA GLU 53 - H GLY 357 far 2 93 3 - 3.1-10.4 HA GLU 53 - H GLY 57 far 0 93 0 - 4.5-6.8 HA GLU 60 - H GLY 357 far 0 100 0 - 6.5-12.0 HA GLU 60 - H GLY 57 far 0 100 0 - 7.1-8.7 HA ALA 117 - H GLY 57 far 0 78 0 - 8.0-12.9 HA ALA 117 - H GLY 357 far 0 78 0 - 8.1-18.6 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 4.63 A increased from 3.90 A): 3 out of 8 assignments used, quality = 1.00: HA GLU 54 + H GLY 57 OK 99 100 100 99 3.2-4.6 2185=73, 4.5/826=47...(10) HD3 PRO 58 + H GLY 57 OK 89 93 100 95 4.3-4.7 4.8=88, ~2147=40...(6) HD3 PRO 58 + H GLY 357 OK 42 93 53 85 1.8-13.4 2111/3.6=53, 3.7/2127=19...(10) HA GLU 54 - H GLY 357 poor 13 100 33 39 2.9-11.2 2183/400=16, 2185=9...(6) HD2 PRO 97 - H GLY 357 far 5 97 5 - 4.0-10.6 HD2 PRO 97 - H GLY 57 far 0 97 0 - 5.3-7.5 HD3 PRO 98 - H GLY 357 far 0 99 0 - 7.7-15.0 HD3 PRO 98 - H GLY 57 far 0 99 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 5.38 A increased from 4.31 A): 3 out of 8 assignments used, quality = 0.96: QB GLU 54 + H GLY 57 OK 82 87 98 96 4.7-6.0 2.5/2185=72, 2.1/825=55...(5) HB2 GLU 53 + H GLY 57 OK 66 68 98 100 3.0-5.8 2.5/823=93, 815/4.7=58...(8) HB3 GLU 60 + H GLY 57 OK 37 100 43 87 4.8-7.7 2233/827=77, 2109/3.6=25 QB GLU 54 - H GLY 357 poor 9 87 30 33 2.8-11.5 2193/400=14, 2.5/2185=9...(4) HB3 GLU 60 - H GLY 357 far 7 100 8 - 4.6-11.7 QB ARG 123 - H GLY 57 far 3 68 5 - 5.7-10.9 HB2 GLU 53 - H GLY 357 far 2 68 3 - 4.4-10.0 QB ARG 123 - H GLY 357 far 0 68 0 - 6.2-15.8 Violated in 0 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.31: QG GLU 53 + H GLY 57 OK 31 98 33 97 3.4-6.2 2078/827=51, 1710/826=44...(10) HB2 GLU 60 - H GLY 57 far 13 87 15 - 4.2-6.6 QG GLU 53 - H GLY 357 far 2 98 3 - 4.6-9.8 HB2 GLU 60 - H GLY 357 far 0 87 0 - 5.5-10.7 HB3 GLN 64 - H GLY 357 far 0 100 0 - 6.6-17.4 Violated in 19 structures by 0.86 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 60 - H GLY 57 far 17 99 18 - 4.3-6.7 HG3 GLU 60 - H GLY 357 far 2 99 3 - 4.7-12.7 QG GLU 99 - H GLY 357 far 0 76 0 - 5.5-14.8 QG GLU 99 - H GLY 57 far 0 76 0 - 8.0-10.8 HG2 GLU 67 - H GLY 357 far 0 95 0 - 10.0-20.7 Violated in 19 structures by 0.93 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 5.50 A increased from 4.76 A): 1 out of 10 assignments used, quality = 0.70: QG GLU 54 + H GLY 57 OK 70 78 100 89 4.1-6.0 3.4/2185=66, 2.1/822=34...(4) HG2 PRO 58 - H GLY 357 poor 17 71 43 58 3.5-14.5 231/400=22, 2.3/2163=17...(5) QG GLU 54 - H GLY 357 poor 10 78 50 24 2.9-12.4 2190/400=13, 3.4/2185=8 HG2 PRO 97 - H GLY 357 far 2 100 3 - 4.8-13.4 HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.2-6.9 HB VAL 119 - H GLY 357 far 0 90 0 - 6.5-15.1 HB2 GLN 64 - H GLY 357 far 0 100 0 - 7.6-16.9 HG2 PRO 97 - H GLY 57 far 0 100 0 - 7.7-9.3 HB VAL 119 - H GLY 57 far 0 90 0 - 7.8-10.3 QG GLU 125 - H GLY 357 far 0 87 0 - 9.6-21.5 Violated in 5 structures by 0.07 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 4.80 A increased from 3.84 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 55 + H GLY 57 OK 99 99 100 100 4.1-5.1 8151=88, 1710/823=70...(9) QB ALA 55 - H GLY 357 far 7 99 8 - 4.9-9.7 Violated in 3 structures by 0.03 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 56 + H GLY 57 OK 98 99 100 99 2.3-4.0 4.3=78, 111/3.6=63...(12) QG2 THR 56 - H GLY 357 far 0 99 0 - 5.0-9.2 Violated in 1 structures by 0.00 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.98 A increased from 3.53 A): 1 out of 7 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.1-4.1 3.5=100 HG3 GLN 64 - HE22 GLN 359 poor 20 100 20 - 1.5-14.5 HG2 GLN 59 - HE22 GLN 359 far 0 85 0 - 5.3-14.4 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 5.8-10.4 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 8.2-13.5 QB GLU 90 - HE22 GLN 359 far 0 96 0 - 8.3-16.7 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 9.5-17.3 Violated in 5 structures by 0.02 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.81 A increased from 3.39 A): 1 out of 7 assignments used, quality = 0.85: HG2 GLN 59 + HE21 GLN 59 OK 85 85 100 100 2.2-4.1 3.5=100 HG3 GLN 64 - HE21 GLN 359 far 15 100 15 - 2.8-13.6 HG2 GLN 59 - HE21 GLN 359 far 4 85 5 - 4.3-16.1 HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 6.4-11.0 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 8.2-17.8 QB GLU 90 - HE21 GLN 359 far 0 96 0 - 9.0-17.6 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 9.4-13.9 Violated in 3 structures by 0.04 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 1 out of 11 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.5-2.9 3.0=100 HA2 GLY 57 - H GLU 360 poor 15 76 20 - 2.0-11.2 HA2 GLY 57 - H GLU 60 far 6 76 8 - 3.5-5.0 HA GLU 60 - H GLU 360 far 0 99 0 - 3.9-11.3 HA ALA 117 - H GLU 360 far 0 97 0 - 4.6-15.8 HA GLU 53 - H GLU 360 far 0 100 0 - 4.7-13.7 HA ALA 117 - H GLU 60 far 0 97 0 - 5.1-11.6 HA THR 56 - H GLU 60 far 0 78 0 - 5.1-7.7 HA THR 56 - H GLU 360 far 0 78 0 - 6.4-11.9 HA GLU 53 - H GLU 60 far 0 100 0 - 7.4-11.6 HA GLU 67 - H GLU 360 far 0 85 0 - 8.7-18.2 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.35 A increased from 4.09 A): 1 out of 11 assignments used, quality = 0.81: HA2 GLY 57 + H GLN 59 OK 81 89 100 91 3.1-4.4 1.8/170=53, 3.7/832=51...(5) HA2 GLY 57 - H GLN 359 poor 16 89 40 45 1.0-13.1 1.8/170=13, 3.7/834=11...(8) HA ALA 117 - H GLN 59 far 14 90 15 - 3.1-8.6 HA THR 56 - H GLN 359 far 11 63 18 - 3.8-13.8 HA GLU 60 - H GLN 359 poor 11 100 23 48 1.7-12.5 845/165=12, 3.6/162=11...(11) HA GLU 60 - H GLN 59 far 2 100 3 - 4.8-5.9 HA GLU 53 - H GLN 359 far 0 99 0 - 5.5-15.0 HA THR 56 - H GLN 59 far 0 63 0 - 6.5-8.5 HA ALA 117 - H GLN 359 far 0 90 0 - 7.5-17.8 HA GLU 67 - H GLN 359 far 0 95 0 - 8.0-19.3 HA GLU 53 - H GLN 59 far 0 99 0 - 8.4-11.1 Violated in 1 structures by 0.00 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.02 A increased from 3.78 A): 1 out of 10 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 99 100 100 99 2.7-3.9 2.3/836=73, 1.8/834=60...(10) HD2 PRO 58 - H GLN 359 poor 14 100 25 56 3.1-15.0 1.8/834=15, 2181=10...(14) HA TYR 52 - H GLN 359 far 5 100 5 - 4.2-11.0 HA GLN 64 - H GLN 359 far 2 73 3 - 4.2-15.1 HA ALA 63 - H GLN 359 far 0 100 0 - 5.7-14.2 HA TYR 52 - H GLN 59 far 0 100 0 - 6.2-11.2 HA GLU 114 - H GLN 59 far 0 98 0 - 6.6-11.6 HA ALA 63 - H GLN 59 far 0 100 0 - 7.0-10.0 HA LEU 68 - H GLN 359 far 0 60 0 - 8.0-18.8 HA GLN 64 - H GLN 59 far 0 73 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 2 out of 10 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.6-2.8 2.9=100 HA GLN 59 + H GLN 359 OK 30 100 40 75 2.3-12.3 2209=19, 130/3.4=16...(20) QA GLY 127 - H GLN 59 far 0 99 0 - 6.9-21.1 HA PRO 112 - H GLN 59 far 0 83 0 - 7.4-9.7 HA ALA 115 - H GLN 59 far 0 76 0 - 7.8-10.8 QA GLY 121 - H GLN 59 far 0 89 0 - 7.9-11.8 HA LEU 89 - H GLN 59 far 0 73 0 - 8.7-11.1 HA PRO 112 - H GLN 359 far 0 83 0 - 8.8-13.5 HA GLN 91 - H GLN 359 far 0 97 0 - 9.4-14.9 HA LEU 89 - H GLN 359 far 0 73 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 2 out of 12 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.6-3.0 2.3/836=74, 1.8/832=67...(12) HD3 PRO 58 + H GLN 359 OK 24 100 40 61 1.8-14.5 2164=12, 1.8/2181=10...(16) HD2 PRO 97 - H GLN 359 far 12 100 13 - 3.3-15.4 HA GLU 113 - H GLN 59 far 0 87 0 - 4.9-9.4 HA GLU 54 - H GLN 59 far 0 92 0 - 6.8-10.1 HA GLU 54 - H GLN 359 far 0 92 0 - 7.0-15.7 HA3 GLY 94 - H GLN 359 far 0 63 0 - 7.4-16.1 HA GLU 113 - H GLN 359 far 0 87 0 - 7.5-14.9 HD2 PRO 97 - H GLN 59 far 0 100 0 - 7.7-10.1 HD3 PRO 98 - H GLN 359 far 0 85 0 - 8.0-20.0 HA VAL 104 - H GLN 59 far 0 85 0 - 9.6-13.4 HA3 GLY 94 - H GLN 59 far 0 63 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 4.07 A increased from 3.43 A): 2 out of 6 assignments used, quality = 0.90: HG2 GLN 59 + H GLN 59 OK 86 87 100 99 1.9-4.5 2.5/837=70, 1.8/2219=62...(10) HG2 GLN 59 + H GLN 359 OK 25 87 38 76 3.3-13.9 2.5/2211=20, 3.8/833=14...(15) HG3 GLN 64 - H GLN 359 far 2 100 3 - 4.5-12.9 HG2 GLU 113 - H GLN 59 far 0 85 0 - 6.5-12.0 HG3 GLN 64 - H GLN 59 far 0 100 0 - 7.7-11.0 HG2 GLU 113 - H GLN 359 far 0 85 0 - 9.3-16.5 Violated in 0 structures by 0.00 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.82 A increased from 3.40 A): 1 out of 5 assignments used, quality = 0.57: HG2 PRO 58 + H GLN 59 OK 57 60 100 95 1.7-3.8 1.8/2166=56, 2.3/832=55...(8) HG2 PRO 58 - H GLN 359 poor 12 60 20 - 3.4-15.1 HG3 GLU 67 - H GLN 359 far 0 78 0 - 6.3-19.4 HG3 GLU 113 - H GLN 59 far 0 99 0 - 6.6-11.5 HG3 GLU 113 - H GLN 359 far 0 99 0 - 9.2-15.5 Violated in 4 structures by 0.02 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 2 out of 16 assignments used, quality = 0.92: QB GLN 59 + H GLN 59 OK 90 95 100 95 2.0-2.9 3.3=72, 2.5/2219=28...(13) QB GLN 59 + H GLN 359 OK 22 95 43 56 1.4-11.8 2211=16, 130/3.0=13...(13) HB2 GLU 60 - H GLN 359 far 12 100 13 - 2.0-12.2 HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.2-6.1 HB3 GLN 64 - H GLN 359 far 0 87 0 - 4.9-14.1 QB GLU 67 - H GLN 359 far 0 100 0 - 5.0-16.4 HG3 PRO 97 - H GLN 359 far 0 76 0 - 5.2-17.4 HB2 PRO 112 - H GLN 59 far 0 71 0 - 6.5-9.3 HB2 LEU 118 - H GLN 59 far 0 100 0 - 7.5-11.6 HB2 PRO 112 - H GLN 359 far 0 71 0 - 7.7-12.3 QB GLU 114 - H GLN 59 far 0 98 0 - 7.9-11.9 HG3 PRO 97 - H GLN 59 far 0 76 0 - 9.5-11.3 QB GLN 71 - H GLN 359 far 0 87 0 - 9.8-20.9 HG2 PRO 109 - H GLN 59 far 0 89 0 - 9.8-12.8 HB3 GLN 64 - H GLN 59 far 0 87 0 - 9.8-12.5 HB2 LEU 118 - H GLN 359 far 0 100 0 - 10.0-18.7 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 5.50 A increased from 4.88 A): 2 out of 5 assignments used, quality = 0.96: HB2 LEU 62 + H GLN 59 OK 94 100 95 99 4.9-6.2 2198/2.9=61, 3.1/8308=50...(14) HB2 LEU 62 + H GLN 359 OK 31 100 35 88 4.4-11.3 3.1/8308=26, ~2196=19...(14) HG3 ARG 123 - H GLN 59 far 0 100 0 - 7.0-11.7 HG3 ARG 123 - H GLN 359 far 0 100 0 - 9.3-18.9 HG3 ARG 103 - H GLN 59 far 0 97 0 - 9.6-15.8 Violated in 8 structures by 0.11 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 62 - H GLN 359 far 12 99 13 - 4.7-12.6 QB ALA 115 - H GLN 59 far 2 99 3 - 5.4-8.4 HG LEU 62 - H GLN 59 far 0 99 0 - 5.5-7.7 QB ALA 115 - H GLN 359 far 0 99 0 - 7.9-13.0 Violated in 19 structures by 0.76 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.46 A increased from 4.20 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + H GLN 59 OK 99 99 100 100 1.8-4.5 1620/3.3=79, 2138/4.0=59...(17) QB ALA 116 - H GLN 359 poor 15 99 23 68 4.0-11.5 1619/8308=20...(14) Violated in 3 structures by 0.02 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.50 A increased from 5.05 A): 1 out of 5 assignments used, quality = 0.94: QG2 VAL 119 + H GLN 59 OK 94 99 95 100 3.3-5.7 2140/4.0=79, 2131/4.0=79...(9) QG2 VAL 119 - H GLN 359 far 17 99 18 - 5.0-13.7 QD2 LEU 68 - H GLN 359 far 2 99 3 - 5.5-15.1 HG LEU 65 - H GLN 359 far 0 100 0 - 7.1-12.9 HG LEU 65 - H GLN 59 far 0 100 0 - 8.2-12.0 Violated in 10 structures by 0.16 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.50 A increased from 5.25 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 3.5-5.5 1619/840=73, 2196/2.9=58...(25) QD1 LEU 62 + H GLN 359 OK 55 98 58 98 3.7-9.3 2196/3.0=34, 8308=28...(25) Violated in 1 structures by 0.01 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.97 A increased from 4.41 A): 1 out of 11 assignments used, quality = 0.60: HD3 PRO 58 + HE21 GLN 59 OK 60 65 95 97 1.8-5.6 866/1.7=74, 1.8/846=45...(11) HA GLU 113 - HE21 GLN 59 poor 19 97 20 - 4.0-8.7 HA LEU 62 - HE21 GLN 359 far 15 99 15 - 4.2-12.9 HD3 PRO 58 - HE21 GLN 359 far 5 65 8 - 5.2-17.5 HA3 GLY 94 - HE21 GLN 359 far 2 100 3 - 5.5-18.4 HA GLU 113 - HE21 GLN 359 far 0 97 0 - 6.8-16.1 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 7.6-10.5 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 8.1-14.2 HA ARG 66 - HE21 GLN 359 far 0 96 0 - 8.9-16.0 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 9.2-16.3 HD3 PRO 112 - HE21 GLN 59 far 0 87 0 - 9.4-14.1 Violated in 3 structures by 0.06 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 5.14 A increased from 4.32 A): 3 out of 11 assignments used, quality = 0.99: HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 2.5-5.2 5.5=81, 2.9/165=71...(9) HA ALA 116 + HE21 GLN 59 OK 62 81 78 100 2.2-6.6 2.1/850=93, ~856=74...(9) HA GLN 59 + HE21 GLN 359 OK 23 97 28 86 1.6-14.7 130/3.9=26, 2195/853=26...(14) QA GLY 127 - HE21 GLN 59 far 2 78 3 - 4.0-20.7 HA ALA 116 - HE21 GLN 359 far 0 81 0 - 6.1-17.3 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 6.5-10.8 HA GLN 91 - HE21 GLN 359 far 0 73 0 - 6.6-16.8 HA LEU 65 - HE21 GLN 359 far 0 63 0 - 7.2-14.1 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 7.6-16.5 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 8.8-12.8 HA ALA 115 - HE21 GLN 359 far 0 98 0 - 9.9-20.3 Violated in 1 structures by 0.01 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 2 out of 9 assignments used, quality = 0.66: HA ALA 117 + HE21 GLN 59 OK 51 78 68 97 1.8-7.0 2.1/849=67, ~855=63...(4) HA GLU 60 + HE21 GLN 359 OK 30 100 60 50 1.8-13.1 868/1.7=16, 2225/849=12...(7) HA2 GLY 57 - HE21 GLN 59 poor 19 97 20 - 2.7-7.4 HA2 GLY 57 - HE21 GLN 359 lone 4 97 28 14 3.8-16.1 831/163=7, 831/165=6 HA LEU 118 - HE21 GLN 59 far 3 65 5 - 5.4-11.5 HA GLU 60 - HE21 GLN 59 far 2 100 3 - 4.2-8.9 HA GLU 53 - HE21 GLN 359 far 0 93 0 - 7.1-17.6 HA GLU 67 - HE21 GLN 359 far 0 99 0 - 7.8-19.2 HA GLU 53 - HE21 GLN 59 far 0 93 0 - 7.9-14.0 Violated in 6 structures by 0.46 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.50 A increased from 5.07 A): 2 out of 9 assignments used, quality = 0.85: HD2 PRO 58 + HE21 GLN 59 OK 80 100 80 100 2.8-7.0 1.8/843=92, ~866=77...(10) HA TYR 52 + HE21 GLN 359 OK 28 100 35 81 2.9-13.4 2.5/847=80, 8166/8163=4 HA GLN 64 - HE21 GLN 359 poor 15 73 20 - 4.5-15.7 HA ALA 63 - HE21 GLN 359 poor 13 100 23 58 3.7-14.5 ~896=45, 2.1/849=22 HD2 PRO 58 - HE21 GLN 359 far 7 100 8 - 5.6-18.2 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 6.2-14.2 HA GLU 114 - HE21 GLN 59 far 0 98 0 - 6.5-10.0 HA LEU 68 - HE21 GLN 359 far 0 60 0 - 6.6-19.1 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 7.8-11.9 Violated in 6 structures by 0.14 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 - HE21 GLN 359 poor 12 83 60 24 1.8-11.3 2.5/846=16, 2059/8163=4...(4) QB TYR 52 - HE21 GLN 59 far 0 83 0 - 6.4-11.1 Violated in 12 structures by 1.22 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 4.40 A increased from 3.91 A): 1 out of 16 assignments used, quality = 0.63: QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 1.4-4.5 3.9=100 HB3 PRO 58 - HE21 GLN 59 poor 20 99 20 - 3.7-7.1 QB GLN 59 - HE21 GLN 359 poor 17 63 28 - 3.4-14.1 HB3 PRO 58 - HE21 GLN 359 far 12 99 13 - 4.0-17.8 HB2 GLN 101 - HE21 GLN 359 far 7 71 10 - 4.2-20.4 HG3 PRO 97 - HE21 GLN 359 far 4 87 5 - 4.3-20.1 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 5.6-13.8 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 5.9-10.4 HG3 GLN 101 - HE21 GLN 359 far 0 60 0 - 6.0-22.2 HB2 GLU 125 - HE21 GLN 59 far 0 76 0 - 8.3-17.3 QG PRO 126 - HE21 GLN 59 far 0 93 0 - 8.7-18.8 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 9.0-12.9 HG3 PRO 98 - HE21 GLN 359 far 0 83 0 - 9.1-24.6 HG3 GLN 101 - HE21 GLN 59 far 0 60 0 - 9.1-15.2 HB2 GLN 101 - HE21 GLN 59 far 0 71 0 - 9.3-13.6 QB GLN 105 - HE21 GLN 359 far 0 95 0 - 9.6-23.0 Violated in 2 structures by 0.02 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 1 out of 7 assignments used, quality = 0.31: QB ALA 117 + HE21 GLN 59 OK 31 95 43 78 3.4-7.0 4.6/850=47, 2.1/845=36, ~868=34 HB2 LEU 96 - HE21 GLN 359 far 12 98 13 - 1.8-19.0 QB ALA 63 - HE21 GLN 359 poor 9 93 25 40 1.3-12.0 ~896=27, 2225/845=12, 2.1/846=5 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 5.3-9.5 HB2 LEU 96 - HE21 GLN 59 far 0 98 0 - 7.9-11.7 HB3 LEU 68 - HE21 GLN 359 far 0 83 0 - 8.1-17.3 QB ALA 117 - HE21 GLN 359 far 0 95 0 - 9.5-18.2 Violated in 18 structures by 1.49 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 4.17 A increased from 3.70 A): 1 out of 5 assignments used, quality = 0.96: QB ALA 116 + HE21 GLN 59 OK 96 99 98 100 1.4-4.5 1658=95, 856/1.7=80...(14) QG2 THR 56 - HE21 GLN 59 far 2 63 3 - 4.3-9.5 QG2 THR 56 - HE21 GLN 359 lone 1 63 33 5 1.5-11.7 2206/3.5=2, 2205/3.5=1 QB ALA 116 - HE21 GLN 359 far 0 99 0 - 4.8-13.7 HG3 GLN 91 - HE21 GLN 359 far 0 73 0 - 5.9-14.9 Violated in 3 structures by 0.06 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 9 assignments used, quality = 0.00: HB3 LEU 96 - HE21 GLN 359 far 13 87 15 - 2.6-19.0 QD1 ILE 100 - HE21 GLN 359 far 8 78 10 - 3.3-15.8 QG2 ILE 100 - HE21 GLN 59 far 7 100 8 - 4.8-9.8 QD2 LEU 118 - HE21 GLN 59 far 5 95 5 - 4.9-10.1 QG2 ILE 100 - HE21 GLN 359 far 2 100 3 - 5.4-18.1 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 5.8-11.4 QD1 ILE 100 - HE21 GLN 59 far 0 78 0 - 6.0-9.1 HB3 LEU 96 - HE21 GLN 59 far 0 87 0 - 7.0-11.1 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 7.6-11.0 Violated in 19 structures by 1.15 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 5.50 A increased from 4.94 A): 2 out of 2 assignments used, quality = 0.88: QD1 LEU 62 + HE21 GLN 59 OK 81 90 90 99 3.0-6.1 1619/850=85, 857/1.7=50...(9) QD1 LEU 62 + HE21 GLN 359 OK 36 90 40 99 1.8-11.5 2.1/853=85, ~8211=31...(12) Violated in 4 structures by 0.05 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - HE21 GLN 359 poor 20 99 23 89 4.0-10.2 8211/3.5=41, 2267/3.5=22...(12) QD2 LEU 62 - HE21 GLN 59 far 7 99 8 - 4.4-8.3 Violated in 19 structures by 1.34 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 17 assignments used, quality = 0.95: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 2.1-4.5 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 31 81 40 97 3.3-7.8 3.0/866=58, 2138/856=48...(11) QB GLN 59 - HE22 GLN 359 poor 18 93 28 71 3.7-12.8 130/5.7=12, 2.5/867=10...(19) HG3 PRO 97 - HE22 GLN 359 far 10 100 10 - 3.2-19.2 HB2 GLU 60 - HE22 GLN 359 poor 6 57 40 28 1.3-12.4 3.0/868=16, ~845=14, 8137/1656=1 HB2 GLU 60 - HE22 GLN 59 far 3 57 5 - 4.1-8.9 HB3 PRO 58 - HE22 GLN 359 far 2 81 3 - 4.9-16.3 QB GLU 67 - HE22 GLN 359 far 2 68 3 - 4.8-17.6 HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 6.1-12.7 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 6.1-11.1 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 6.3-9.8 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 7.3-10.7 HG3 PRO 98 - HE22 GLN 359 far 0 99 0 - 8.1-24.0 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 8.8-13.3 QB GLN 105 - HE22 GLN 359 far 0 100 0 - 9.2-22.0 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 9.2-20.2 HG2 PRO 109 - HE22 GLN 359 far 0 97 0 - 9.4-20.2 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 3 assignments used, quality = 0.24: QB ALA 117 + HE22 GLN 59 OK 24 63 45 85 3.7-6.3 4.6/856=53, 2.1/868=50...(4) HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 6.8-12.1 HB3 LEU 68 - HE22 GLN 359 far 0 81 0 - 7.2-18.7 Violated in 17 structures by 1.12 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 4.05 A increased from 3.81 A): 1 out of 5 assignments used, quality = 0.98: QB ALA 116 + HE22 GLN 59 OK 98 99 100 100 1.6-4.2 850/1.7=72, 1620/3.9=59...(15) QG2 THR 56 - HE22 GLN 359 poor 19 63 30 - 1.9-11.0 QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 4.8-9.8 QB ALA 116 - HE22 GLN 359 far 0 99 0 - 5.4-12.5 HG3 GLN 91 - HE22 GLN 359 far 0 73 0 - 5.8-14.3 Violated in 2 structures by 0.04 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 5.50 A increased from 4.78 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HE22 GLN 59 OK 99 100 100 100 2.2-6.0 8301/856=89, 852/1.7=50...(13) QD1 LEU 62 + HE22 GLN 359 OK 46 100 48 97 2.8-10.1 ~853=67, ~8211=31...(15) Violated in 3 structures by 0.04 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 11 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 2.9-3.6 3.6=100 HA GLN 59 - H GLU 360 poor 18 97 33 56 0.9-11.7 130/4.0=16, 2.5/2212=16...(8) HA PHE 92 - H GLU 360 far 0 68 0 - 5.9-10.0 HA PHE 92 - H GLU 60 far 0 68 0 - 5.9-8.4 HA PRO 112 - H GLU 360 far 0 95 0 - 6.1-13.0 HA PRO 112 - H GLU 60 far 0 95 0 - 7.2-10.9 QA GLY 121 - H GLU 360 far 0 97 0 - 8.6-17.3 HA GLN 91 - H GLU 360 far 0 100 0 - 8.9-14.7 QA GLY 121 - H GLU 60 far 0 97 0 - 9.7-14.5 QA GLY 127 - H GLU 60 far 0 100 0 - 9.7-23.5 HB3 SER 111 - H GLU 360 far 0 65 0 - 10.0-18.9 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 5.30 A increased from 4.98 A): 1 out of 11 assignments used, quality = 0.71: HD3 PRO 58 + H GLU 60 OK 71 99 100 72 4.3-5.4 834/4.6=53, 2153/4.0=23...(5) HD3 PRO 58 - H GLU 360 poor 14 99 40 36 1.0-11.9 2164/4.6=13...(8) HA GLU 113 - H GLU 360 far 7 71 10 - 5.3-14.2 HD2 PRO 97 - H GLU 360 far 2 100 3 - 5.8-13.9 HA GLU 113 - H GLU 60 far 2 71 3 - 5.1-11.1 HA GLU 54 - H GLU 360 far 0 99 0 - 6.8-13.6 HA GLU 54 - H GLU 60 far 0 99 0 - 7.1-11.3 HD2 PRO 97 - H GLU 60 far 0 100 0 - 7.6-11.3 HD3 PRO 112 - H GLU 360 far 0 89 0 - 8.6-15.2 HA ARG 66 - H GLU 360 far 0 76 0 - 9.6-16.5 HA ARG 48 - H GLU 360 far 0 97 0 - 9.6-16.3 Violated in 4 structures by 0.01 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 4.40 A increased from 3.52 A): 2 out of 9 assignments used, quality = 0.90: HG2 GLU 60 + H GLU 60 OK 73 73 100 100 2.2-4.5 3.0/862=78, 3.0/2250=73...(13) HG3 GLU 60 + H GLU 60 OK 63 63 100 100 3.3-4.7 3.0/862=78, 1.8/2245=74...(12) HB2 PRO 58 - H GLU 60 poor 13 97 33 40 4.0-6.1 3.0/859=40 HG3 GLU 60 - H GLU 360 far 5 63 8 - 3.9-11.2 HB2 PRO 58 - H GLU 360 lone 4 97 30 14 3.2-11.0 3.0/859=8, 2172/4.6=3...(4) HG2 GLU 60 - H GLU 360 far 2 73 3 - 3.5-10.1 HG2 GLU 67 - H GLU 360 far 0 99 0 - 6.2-17.1 HG2 GLN 101 - H GLU 360 far 0 99 0 - 9.7-16.1 HG2 GLN 101 - H GLU 60 far 0 99 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 16 assignments used, quality = 0.97: HB2 GLU 60 + H GLU 60 OK 93 98 98 97 2.1-3.5 2250=67, 1.8/2251=52...(11) QB GLN 59 + H GLU 60 OK 54 99 88 63 1.6-4.0 2212=45, 837/4.6=19...(5) QB GLN 59 - H GLU 360 poor 15 99 33 47 1.1-9.5 2212=13, 881/175=11...(7) HB2 GLU 60 - H GLU 360 far 0 98 0 - 3.9-9.9 HB2 PRO 112 - H GLU 360 far 0 85 0 - 4.7-12.1 HB3 GLN 64 - H GLU 360 far 0 73 0 - 5.2-14.7 QB GLU 67 - H GLU 360 far 0 100 0 - 5.6-15.5 HB2 PRO 112 - H GLU 60 far 0 85 0 - 6.5-9.6 HB3 GLN 64 - H GLU 60 far 0 73 0 - 7.2-10.0 HG3 PRO 97 - H GLU 360 far 0 89 0 - 7.5-15.9 HB2 LEU 118 - H GLU 360 far 0 100 0 - 7.7-17.4 QB GLU 114 - H GLU 60 far 0 100 0 - 8.6-14.2 QB GLU 67 - H GLU 60 far 0 100 0 - 8.9-11.9 QB GLU 114 - H GLU 360 far 0 100 0 - 8.9-16.7 HB2 LEU 118 - H GLU 60 far 0 100 0 - 9.2-14.9 HG3 PRO 97 - H GLU 60 far 0 89 0 - 9.7-13.4 Violated in 1 structures by 0.02 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.51 A increased from 3.12 A): 1 out of 13 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 100 2.4-3.6 2251=94, 1.8/2250=71...(13) HB3 GLU 60 - H GLU 360 far 0 97 0 - 4.4-11.6 HB2 GLU 53 - H GLU 60 far 0 83 0 - 6.3-11.6 QB GLU 54 - H GLU 360 far 0 73 0 - 6.3-14.4 HB2 GLU 53 - H GLU 360 far 0 83 0 - 6.7-13.9 HB2 GLU 113 - H GLU 60 far 0 76 0 - 7.0-14.1 QB ARG 123 - H GLU 360 far 0 83 0 - 7.6-16.5 HB VAL 104 - H GLU 360 far 0 63 0 - 8.2-16.2 HB2 GLU 113 - H GLU 360 far 0 76 0 - 8.3-17.1 QB GLU 54 - H GLU 60 far 0 73 0 - 8.6-12.0 HB VAL 104 - H GLU 60 far 0 63 0 - 9.2-13.7 QB ARG 123 - H GLU 60 far 0 83 0 - 9.3-13.3 HG LEU 93 - H GLU 60 far 0 100 0 - 9.9-13.8 Violated in 1 structures by 0.01 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 5.50 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 63 + H GLU 60 OK 97 99 100 98 3.4-5.8 2225/3.0=96, ~389=53 QB ALA 63 - H GLU 360 lone 0 99 25 1 2.5-10.4 HB2 LEU 96 - H GLU 60 far 0 96 0 - 7.6-11.1 HB2 LEU 96 - H GLU 360 far 0 96 0 - 7.6-14.1 HG12 ILE 100 - H GLU 360 far 0 81 0 - 7.9-15.5 HG12 ILE 100 - H GLU 60 far 0 81 0 - 9.0-12.5 Violated in 6 structures by 0.04 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 - H GLU 360 far 0 63 0 - 5.9-11.9 QB ALA 115 - H GLU 60 far 0 63 0 - 6.8-10.0 QB ALA 55 - H GLU 360 far 0 100 0 - 7.8-12.9 QB ALA 55 - H GLU 60 far 0 100 0 - 8.0-9.7 Violated in 20 structures by 2.19 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 5.08 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.95: QG2 THR 56 + H GLU 60 OK 95 100 95 100 2.8-5.8 1776=99, 2233/2251=73...(8) QG2 THR 56 - H GLU 360 far 5 100 5 - 4.5-8.7 HG3 GLN 91 - H GLU 360 far 0 100 0 - 8.9-14.8 Violated in 3 structures by 0.06 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 1 out of 15 assignments used, quality = 0.50: HD3 PRO 58 + HE22 GLN 59 OK 50 95 55 96 1.5-6.2 843/1.7=62, 2162=47...(9) HA GLU 113 - HE22 GLN 59 far 15 100 15 - 4.2-8.1 HA LEU 62 - HE22 GLN 359 far 14 81 18 - 4.1-11.8 HD2 PRO 97 - HE22 GLN 359 far 9 90 10 - 1.6-17.3 HA3 GLY 94 - HE22 GLN 359 far 5 93 5 - 4.8-17.5 HD3 PRO 58 - HE22 GLN 359 far 0 95 0 - 5.6-15.9 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 6.6-13.2 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 6.8-10.5 HA GLU 54 - HE22 GLN 359 far 0 60 0 - 7.5-17.5 HA GLU 113 - HE22 GLN 359 far 0 100 0 - 8.0-15.8 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 8.2-16.2 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 8.5-14.0 HA ARG 66 - HE22 GLN 359 far 0 100 0 - 8.7-17.3 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 8.8-12.6 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 10.0-13.1 Violated in 13 structures by 0.54 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 5.16 A increased from 4.59 A): 2 out of 12 assignments used, quality = 0.96: HA GLN 59 + HE22 GLN 59 OK 95 100 95 100 2.5-5.5 5.5=82, 1316/3.5=67...(10) HA GLN 59 + HE22 GLN 359 OK 21 100 25 85 2.6-13.1 130/3.9=27, 129/3.5=20...(16) QA GLY 127 - HE22 GLN 59 far 2 99 3 - 5.5-22.0 HA PRO 112 - HE22 GLN 359 far 2 83 3 - 5.7-14.1 HA GLN 91 - HE22 GLN 359 far 0 97 0 - 6.5-15.9 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 6.9-10.2 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 6.9-10.8 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 7.0-15.2 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 7.1-10.4 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 8.7-12.3 HA ALA 115 - HE22 GLN 359 far 0 76 0 - 9.3-18.8 HA ARG 46 - HE22 GLN 359 far 0 81 0 - 9.4-18.9 Violated in 1 structures by 0.01 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 2 out of 8 assignments used, quality = 0.68: HA ALA 117 + HE22 GLN 59 OK 58 100 60 97 2.4-6.2 2.1/855=80, 5.0/856=53...(5) HA GLU 60 + HE22 GLN 359 OK 23 90 60 42 2.5-13.7 845/1.7=18, ~2220=10...(7) HA THR 56 - HE22 GLN 359 far 16 93 18 - 3.1-15.5 HA GLU 60 - HE22 GLN 59 far 2 90 3 - 5.1-8.7 HA THR 56 - HE22 GLN 59 far 0 93 0 - 6.4-12.0 HA GLU 53 - HE22 GLN 359 far 0 99 0 - 7.5-16.8 HA GLU 67 - HE22 GLN 359 far 0 65 0 - 7.6-20.6 HA GLU 53 - HE22 GLN 59 far 0 99 0 - 8.1-14.8 Violated in 6 structures by 0.36 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.50 A increased from 5.09 A): 3 out of 6 assignments used, quality = 1.00: QE PHE 92 + H ALA 61 OK 92 95 98 100 1.5-6.0 158/2.9=93, 110/872=65...(11) QD PHE 50 + H ALA 61 OK 88 96 93 100 3.8-6.3 277/2.9=92, ~266=73...(9) QE PHE 92 + H ALA 361 OK 48 95 63 81 4.3-7.9 ~8145=73, 130=8...(6) QD PHE 50 - H ALA 361 far 14 96 15 - 4.6-11.8 HD2 HIS 51 - H ALA 61 far 5 100 5 - 5.4-11.5 HD2 HIS 51 - H ALA 361 far 0 100 0 - 6.9-17.1 Violated in 0 structures by 0.00 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 5.17 A increased from 4.86 A): 1 out of 4 assignments used, quality = 0.58: QD TYR 52 + H ALA 61 OK 58 60 100 97 2.9-5.3 1665/2.9=84, ~1602=51...(5) HE22 GLN 64 - H ALA 61 poor 19 71 28 - 2.8-7.0 QD TYR 52 - H ALA 361 far 9 60 15 - 3.4-9.2 HE22 GLN 64 - H ALA 361 far 7 71 10 - 3.0-14.9 Violated in 4 structures by 0.04 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - H ALA 61 poor 20 100 20 - 3.7-6.9 QE TYR 52 - H ALA 361 far 2 100 3 - 4.2-9.5 Violated in 19 structures by 1.29 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.88: HA PRO 58 + H ALA 61 OK 88 95 100 94 3.2-4.4 1605/2.9=71, 875/177=43...(5) HA PRO 58 - H ALA 361 far 0 95 0 - 6.8-10.3 Violated in 2 structures by 0.01 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.6-2.9 3.0=100 HA ALA 61 - H ALA 361 far 0 99 0 - 4.5-11.4 HB THR 56 - H ALA 361 far 0 85 0 - 4.8-13.0 HB THR 56 - H ALA 61 far 0 85 0 - 5.5-7.9 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 6 assignments used, quality = 0.00: HB THR 56 - H LEU 362 far 0 99 0 - 7.3-14.3 HB THR 56 - H LEU 62 far 0 99 0 - 8.2-10.4 HA THR 56 - H LEU 362 far 0 60 0 - 8.6-13.1 HB2 SER 111 - H LEU 62 far 0 65 0 - 8.7-11.8 HA THR 56 - H LEU 62 far 0 60 0 - 9.1-10.8 HB2 SER 111 - H LEU 362 far 0 65 0 - 9.3-16.9 Violated in 20 structures by 3.95 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 5.50 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 58 + H LEU 62 OK 94 95 100 100 4.0-5.9 1605/882=90, 872/177=86...(5) HA PRO 58 - H LEU 362 far 0 95 0 - 8.0-11.1 Violated in 6 structures by 0.05 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 0 out of 11 assignments used, quality = 0.00: HA ALA 63 - H LEU 62 far 10 100 10 - 4.8-5.7 HA TYR 52 - H LEU 62 far 5 100 5 - 4.0-9.3 HA ALA 63 - H LEU 362 far 2 100 3 - 4.1-11.6 HA GLN 64 - H LEU 362 far 0 89 0 - 5.9-14.9 HA GLN 64 - H LEU 62 far 0 89 0 - 6.1-7.8 HA TYR 52 - H LEU 362 far 0 100 0 - 6.6-13.4 HD2 PRO 58 - H LEU 62 far 0 96 0 - 7.1-8.8 HA GLU 114 - H LEU 362 far 0 90 0 - 7.4-15.9 HD2 PRO 58 - H LEU 362 far 0 96 0 - 7.5-13.0 HA GLU 114 - H LEU 62 far 0 90 0 - 8.3-11.8 HA GLU 85 - H LEU 62 far 0 57 0 - 9.0-10.5 Violated in 19 structures by 0.62 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 4.07 A increased from 3.62 A): 2 out of 9 assignments used, quality = 0.98: HA GLN 59 + H LEU 62 OK 96 97 100 100 2.9-4.0 2215=97, 3.6/175=42...(17) HA PHE 92 + H LEU 62 OK 42 68 65 94 2.3-5.2 3.7/186=35, 3230/887=31...(13) HA GLN 59 - H LEU 362 far 10 97 10 - 4.0-8.9 HA PHE 92 - H LEU 362 far 0 68 0 - 4.7-10.7 HA PRO 112 - H LEU 62 far 0 95 0 - 5.3-7.0 HA GLN 91 - H LEU 362 far 0 100 0 - 5.4-15.6 HA GLN 91 - H LEU 62 far 0 100 0 - 7.2-9.9 HA PRO 112 - H LEU 362 far 0 95 0 - 7.8-12.4 HB3 SER 111 - H LEU 62 far 0 65 0 - 9.7-11.7 Violated in 1 structures by 0.01 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 14 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.6-2.9 2.9=100 HA GLU 113 - H LEU 62 far 2 100 3 - 3.8-8.7 HA GLU 113 - H LEU 362 far 0 100 0 - 4.2-11.8 HD3 PRO 58 - H LEU 362 far 0 83 0 - 5.7-11.6 HA3 GLY 94 - H LEU 362 far 0 99 0 - 6.2-15.7 HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.9-8.3 HA LEU 62 - H LEU 362 far 0 93 0 - 7.2-10.5 HD3 PRO 112 - H LEU 62 far 0 97 0 - 7.4-9.1 HA ARG 66 - H LEU 62 far 0 100 0 - 7.8-9.0 HD2 PRO 97 - H LEU 362 far 0 76 0 - 7.9-15.7 HA3 GLY 94 - H LEU 62 far 0 99 0 - 8.0-10.5 HA ARG 66 - H LEU 362 far 0 100 0 - 8.8-14.8 HD2 PRO 97 - H LEU 62 far 0 76 0 - 9.8-12.0 HD3 PRO 112 - H LEU 362 far 0 97 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.50 A increased from 5.35 A): 1 out of 4 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 62 OK 90 100 95 95 3.4-6.0 2329/3.6=78, 895/176=78 HG2 GLN 64 - H LEU 362 far 10 100 10 - 5.4-13.3 HB3 ASP 120 - H LEU 362 far 0 100 0 - 7.9-16.5 HB3 ASP 120 - H LEU 62 far 0 100 0 - 9.0-12.4 Violated in 6 structures by 0.07 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 1 out of 8 assignments used, quality = 0.45: HG3 GLN 59 + H LEU 362 OK 45 99 50 91 1.9-8.9 2.5/881=51, 896/4.6=44...(13) HG3 GLN 59 - H LEU 62 far 12 99 13 - 4.8-7.3 HG3 GLN 64 - H LEU 62 far 11 71 15 - 4.1-7.3 HG2 GLU 113 - H LEU 62 far 5 99 5 - 4.6-11.2 HG3 GLN 64 - H LEU 362 far 2 71 3 - 4.9-13.7 HG2 GLU 113 - H LEU 362 far 0 99 0 - 5.3-13.1 QB GLU 90 - H LEU 362 far 0 93 0 - 7.4-15.9 QB GLU 90 - H LEU 62 far 0 93 0 - 9.0-11.2 Violated in 10 structures by 1.33 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 2 out of 18 assignments used, quality = 0.67: QB GLN 59 + H LEU 362 OK 54 99 60 91 2.4-7.5 2.5/880=57, 897/4.6=24...(16) QB GLN 59 + H LEU 62 OK 28 99 30 95 4.0-5.6 2.5/2215=65, 4.0/175=37...(12) HB2 PRO 112 - H LEU 62 far 6 85 8 - 4.4-5.9 HB2 GLU 60 - H LEU 362 far 5 98 5 - 2.7-11.2 HB2 GLU 60 - H LEU 62 far 2 98 3 - 4.2-6.1 QB GLU 67 - H LEU 362 far 0 100 0 - 5.8-14.1 HB3 GLN 64 - H LEU 62 far 0 73 0 - 5.8-8.1 HB2 PRO 112 - H LEU 362 far 0 85 0 - 6.2-11.2 HB3 GLN 64 - H LEU 362 far 0 73 0 - 6.2-15.0 QB GLU 67 - H LEU 62 far 0 100 0 - 7.7-9.3 QG GLU 90 - H LEU 362 far 0 76 0 - 7.8-16.7 QB GLU 114 - H LEU 362 far 0 100 0 - 8.4-15.6 QB GLU 114 - H LEU 62 far 0 100 0 - 8.6-11.7 HB2 LEU 118 - H LEU 62 far 0 100 0 - 9.7-13.3 QG GLU 90 - H LEU 62 far 0 76 0 - 9.8-12.5 HG2 PRO 109 - H LEU 62 far 0 97 0 - 9.9-12.2 HB2 LEU 118 - H LEU 362 far 0 100 0 - 10.0-18.1 HG3 PRO 97 - H LEU 362 far 0 89 0 - 10.0-17.7 Violated in 8 structures by 0.24 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 8 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 99 1.9-3.3 1670=86, 2.9/177=49...(19) HB3 PRO 112 - H LEU 62 far 0 97 0 - 4.7-6.1 HB3 GLU 113 - H LEU 62 far 0 81 0 - 5.0-11.1 HB3 GLU 113 - H LEU 362 far 0 81 0 - 5.2-13.6 QB ALA 61 - H LEU 362 far 0 100 0 - 5.5-8.9 HG LEU 96 - H LEU 62 far 0 76 0 - 6.0-10.3 HG LEU 96 - H LEU 362 far 0 76 0 - 7.6-12.4 HB3 PRO 112 - H LEU 362 far 0 97 0 - 7.7-11.3 Violated in 2 structures by 0.01 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 6 assignments used, quality = 0.97: HB2 LEU 62 + H LEU 62 OK 97 99 100 98 2.1-2.7 1.8/885=55, 3.0/884=50...(12) HB2 LEU 62 - H LEU 362 far 0 99 0 - 4.8-10.5 QB ARG 48 - H LEU 362 far 0 76 0 - 7.4-17.8 HG LEU 89 - H LEU 62 far 0 63 0 - 8.9-11.4 QB LEU 84 - H LEU 62 far 0 100 0 - 9.0-10.7 QB ARG 48 - H LEU 62 far 0 76 0 - 9.3-11.8 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 6 assignments used, quality = 0.37: HG LEU 62 + H LEU 62 OK 37 100 38 98 2.4-4.7 3.0/883=49, 3.0/885=41...(15) HG LEU 62 - H LEU 362 far 0 100 0 - 4.3-9.4 QB ALA 115 - H LEU 62 far 0 95 0 - 5.0-7.6 QB ALA 115 - H LEU 362 far 0 95 0 - 7.7-12.0 HB3 LEU 93 - H LEU 62 far 0 76 0 - 8.1-11.1 HB3 LEU 93 - H LEU 362 far 0 76 0 - 8.7-15.2 Violated in 15 structures by 0.62 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 2.9-3.7 1.8/883=86, 4.0=77...(13) HB3 LEU 65 - H LEU 62 far 2 85 3 - 4.2-7.3 HB3 LEU 62 - H LEU 362 far 0 90 0 - 4.6-11.4 HB3 LEU 89 - H LEU 62 far 0 100 0 - 8.4-10.7 HB3 LEU 65 - H LEU 362 far 0 85 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 5.36 A increased from 4.76 A): 1 out of 11 assignments used, quality = 0.96: QG1 VAL 88 + H LEU 62 OK 96 98 98 100 4.2-5.8 2262/4.4=81, 2288/884=78...(11) HB3 LEU 96 - H LEU 62 far 0 100 0 - 6.2-11.3 HB3 LEU 96 - H LEU 362 far 0 100 0 - 7.2-14.3 QG1 VAL 88 - H LEU 362 far 0 98 0 - 7.3-10.0 QD1 LEU 93 - H LEU 62 far 0 85 0 - 7.5-10.3 QD2 LEU 118 - H LEU 362 far 0 100 0 - 8.7-15.4 QG2 ILE 100 - H LEU 62 far 0 90 0 - 8.8-11.7 QD2 LEU 118 - H LEU 62 far 0 100 0 - 8.9-12.0 QD1 LEU 118 - H LEU 62 far 0 90 0 - 8.9-11.0 QD1 LEU 93 - H LEU 362 far 0 85 0 - 9.4-13.8 QD1 LEU 118 - H LEU 362 far 0 90 0 - 9.6-15.4 Violated in 1 structures by 0.02 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 2.5-4.4 2368/2.9=74, 1598/882=71...(23) QD1 LEU 65 - H LEU 362 far 0 96 0 - 6.3-9.3 QD2 LEU 89 - H LEU 62 far 0 63 0 - 6.6-8.6 QD1 LEU 87 - H LEU 62 far 0 68 0 - 8.3-12.0 QD2 LEU 89 - H LEU 362 far 0 63 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 4.43 A increased from 3.73 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 1.6-4.3 4.4=100 QD2 LEU 62 - H LEU 362 far 18 100 18 - 4.2-7.6 Violated in 1 structures by 0.00 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 1.6-4.0 2.1/884=84, 4.4=67...(18) QD1 LEU 62 + H LEU 362 OK 34 98 40 87 2.6-7.2 2304=21, 2260/4.7=18...(18) Violated in 1 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 2 out of 9 assignments used, quality = 0.84: HG2 GLU 60 + H ALA 61 OK 70 73 100 95 2.2-4.3 3.0/2249=45, 2227/3.6=41...(8) HG3 GLU 60 + H ALA 61 OK 47 63 85 89 1.5-5.0 3.0/2249=45, 5.1/172=40...(5) HB2 PRO 58 - H ALA 61 far 17 97 18 - 4.4-5.9 HG3 GLU 60 - H ALA 361 far 5 63 8 - 2.6-12.2 HG2 GLU 60 - H ALA 361 far 4 73 5 - 2.9-11.6 HB2 PRO 58 - H ALA 361 far 0 97 0 - 5.6-12.4 HG2 GLU 67 - H ALA 361 far 0 99 0 - 8.2-18.0 HG2 GLN 101 - H ALA 61 far 0 99 0 - 8.7-11.1 HG2 GLN 101 - H ALA 361 far 0 99 0 - 9.8-14.6 Violated in 1 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.65 A increased from 3.44 A): 3 out of 15 assignments used, quality = 0.98: HB2 GLU 60 + H ALA 61 OK 96 100 98 98 2.3-3.9 2249=63, 2250/172=53...(8) QB GLN 59 + H ALA 361 OK 32 95 60 56 1.7-8.8 881/177=31, 2213=13...(6) QB GLN 59 + H ALA 61 OK 27 95 35 82 3.9-5.7 4.0/172=47, 3.3/162=27...(7) HB2 GLU 60 - H ALA 361 far 7 100 8 - 2.7-10.3 HB3 GLN 64 - H ALA 361 far 0 87 0 - 6.3-15.7 HB2 PRO 112 - H ALA 61 far 0 71 0 - 6.4-8.3 HB3 GLN 64 - H ALA 61 far 0 87 0 - 6.4-8.2 HB2 PRO 112 - H ALA 361 far 0 71 0 - 6.7-12.4 QB GLU 67 - H ALA 361 far 0 100 0 - 7.1-15.4 QB GLU 67 - H ALA 61 far 0 100 0 - 8.7-11.1 HG3 PRO 97 - H ALA 361 far 0 76 0 - 9.0-15.6 HB2 LEU 118 - H ALA 361 far 0 100 0 - 9.3-19.3 HB2 LEU 118 - H ALA 61 far 0 100 0 - 9.4-14.4 QB GLU 114 - H ALA 361 far 0 98 0 - 9.5-17.3 HG3 PRO 97 - H ALA 61 far 0 76 0 - 9.8-12.3 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 8 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.3 2.9=100 QB ALA 61 - H ALA 361 far 0 100 0 - 4.4-8.4 HG LEU 96 - H ALA 61 far 0 76 0 - 5.5-9.6 HB3 GLU 113 - H ALA 61 far 0 81 0 - 6.4-13.3 HB3 PRO 112 - H ALA 61 far 0 97 0 - 6.5-8.9 HB3 GLU 113 - H ALA 361 far 0 81 0 - 7.4-15.8 HG LEU 96 - H ALA 361 far 0 76 0 - 7.8-10.3 HB3 PRO 112 - H ALA 361 far 0 97 0 - 8.2-12.6 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 4 assignments used, quality = 0.00: QB ALA 115 - H ALA 61 far 0 63 0 - 6.4-8.7 QB ALA 115 - H ALA 361 far 0 63 0 - 7.6-12.6 QB ALA 55 - H ALA 361 far 0 100 0 - 8.0-12.3 QB ALA 55 - H ALA 61 far 0 100 0 - 8.3-10.5 Violated in 20 structures by 3.03 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 4.82 A increased from 3.85 A): 1 out of 6 assignments used, quality = 0.94: QG2 THR 56 + H ALA 61 OK 94 95 100 100 3.1-5.0 1600/2.9=87, 2465/4.4=62...(7) QG2 THR 56 - H ALA 361 far 5 95 5 - 2.7-9.5 HB3 LEU 62 - H ALA 61 far 4 87 5 - 5.0-6.4 HB3 LEU 62 - H ALA 361 far 2 87 3 - 5.2-12.4 HG3 GLN 91 - H ALA 61 far 0 89 0 - 8.1-10.9 HG3 GLN 91 - H ALA 361 far 0 89 0 - 8.4-16.0 Violated in 1 structures by 0.01 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.94: HG2 GLN 64 + H ALA 63 OK 94 100 95 99 3.3-5.0 2326/900=83, 907/180=83...(4) HG2 GLN 64 - H ALA 363 far 5 100 5 - 5.1-14.2 HB3 ASP 120 - H ALA 363 far 0 100 0 - 7.6-18.6 HB3 ASP 120 - H ALA 63 far 0 100 0 - 9.1-14.6 Violated in 2 structures by 0.01 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.34: HG3 GLN 59 + H ALA 363 OK 34 100 38 90 1.0-10.6 880/176=61, 2.5/897=47...(7) HG2 GLU 113 - H ALA 363 far 16 92 18 - 4.1-13.7 HG2 GLU 113 - H ALA 63 far 14 92 15 - 2.9-11.2 HG3 GLN 59 - H ALA 63 far 7 100 8 - 4.8-7.8 QB GLU 90 - H ALA 363 far 0 81 0 - 7.7-13.7 Violated in 13 structures by 2.12 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 1 out of 16 assignments used, quality = 0.23: QB GLN 59 + H ALA 363 OK 23 99 28 83 1.2-8.0 2.5/896=57, 881/176=38...(8) QB GLN 59 - H ALA 63 poor 14 99 25 58 3.4-5.7 2.5/2216=23, 881/176=20...(6) HB2 PRO 112 - H ALA 63 far 13 85 15 - 3.4-7.4 HB2 GLU 60 - H ALA 363 far 2 98 3 - 3.2-12.4 HB2 PRO 112 - H ALA 363 far 0 85 0 - 4.8-10.5 HB2 GLU 60 - H ALA 63 far 0 98 0 - 5.2-6.8 QB GLU 67 - H ALA 63 far 0 100 0 - 5.4-7.5 QB GLU 67 - H ALA 363 far 0 100 0 - 5.6-15.2 QB GLU 114 - H ALA 363 far 0 100 0 - 5.8-16.3 HB3 GLN 64 - H ALA 63 far 0 73 0 - 5.9-6.6 HB3 GLN 64 - H ALA 363 far 0 73 0 - 6.2-16.8 QG GLU 90 - H ALA 363 far 0 76 0 - 7.6-15.0 QB GLU 114 - H ALA 63 far 0 100 0 - 7.8-13.5 HB2 LEU 118 - H ALA 363 far 0 100 0 - 8.1-19.7 HG2 PRO 109 - H ALA 363 far 0 97 0 - 8.9-17.9 QB GLU 85 - H ALA 63 far 0 99 0 - 9.8-12.2 Violated in 16 structures by 1.68 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.88 A increased from 3.45 A): 1 out of 8 assignments used, quality = 0.98: HB2 LEU 62 + H ALA 63 OK 98 99 100 99 2.4-4.0 1878=82, 883/176=68...(8) HB2 LEU 62 - H ALA 363 far 0 99 0 - 4.7-11.1 QB ARG 48 - H ALA 363 far 0 76 0 - 5.2-17.5 QB LEU 84 - H ALA 63 far 0 100 0 - 8.5-9.8 QB LEU 84 - H ALA 363 far 0 100 0 - 9.1-15.0 HG3 PRO 109 - H ALA 363 far 0 97 0 - 9.4-17.7 HG LEU 89 - H ALA 363 far 0 63 0 - 9.8-17.0 HG LEU 89 - H ALA 63 far 0 63 0 - 10.0-13.2 Violated in 2 structures by 0.02 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 6 assignments used, quality = 0.87: QB ALA 63 + H ALA 63 OK 87 95 100 92 2.0-2.3 2.9=80, 911/180=31...(6) QB ALA 63 - H ALA 363 far 9 95 10 - 1.4-11.3 QG ARG 66 - H ALA 363 far 0 60 0 - 3.4-12.0 QG ARG 66 - H ALA 63 far 0 60 0 - 3.7-6.8 HB2 LEU 96 - H ALA 363 far 0 87 0 - 9.4-15.1 HB2 LEU 96 - H ALA 63 far 0 87 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 4.46 A increased from 3.57 A): 1 out of 5 assignments used, quality = 0.98: HB3 LEU 62 + H ALA 63 OK 98 98 100 100 2.1-4.3 1.8/899=90, 4.6=90...(9) HB3 LEU 65 - H ALA 63 far 9 68 13 - 4.3-7.0 HB3 LEU 62 - H ALA 363 far 2 98 3 - 4.5-10.8 HB3 LEU 65 - H ALA 363 far 0 68 0 - 8.2-12.0 HB3 LEU 89 - H ALA 63 far 0 97 0 - 9.1-12.2 Violated in 0 structures by 0.00 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; 4.73 A increased from 4.45 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 1.5-4.8 779/3.6=82, 3.1/899=78...(15) QD2 LEU 62 + H ALA 363 OK 51 99 63 81 2.6-6.8 2.1/905=32, 2260/4.6=28...(10) Violated in 2 structures by 0.01 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 1.7-4.6 3.1/899=71, 4.4/176=62...(13) QD1 LEU 62 + H ALA 363 OK 62 98 68 94 1.7-8.5 8311=36, 2260/4.6=25...(17) Violated in 2 structures by 0.03 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 7 assignments used, quality = 0.88: QD1 LEU 65 + H ALA 63 OK 88 90 100 97 2.5-4.9 2368/3.6=69, 4.8/202=50...(8) QD1 LEU 65 - H ALA 363 far 5 90 5 - 5.2-9.4 QD2 LEU 89 - H ALA 63 far 0 100 0 - 7.2-10.7 QD2 LEU 89 - H ALA 363 far 0 100 0 - 7.7-12.5 QD1 LEU 87 - H ALA 63 far 0 100 0 - 8.5-11.9 QD2 LEU 45 - H ALA 363 far 0 99 0 - 9.3-20.7 QD1 LEU 84 - H ALA 63 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.3-2.8 2339=99, 1.8/908=70...(12) HB3 ASP 120 - H GLN 364 far 0 100 0 - 5.9-20.3 HG2 GLN 64 - H GLN 364 far 0 100 0 - 7.4-16.7 HG2 GLN 71 - H GLN 64 far 0 89 0 - 9.4-10.7 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 9 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 1.3-3.4 2351=92, 1.8/907=74...(10) HG2 GLU 113 - H GLN 364 far 17 96 18 - 2.6-15.7 HG3 GLN 59 - H GLN 364 far 6 63 10 - 2.1-11.6 HG2 GLN 59 - H GLN 364 far 5 71 8 - 2.7-10.4 HG2 GLU 113 - H GLN 64 far 0 96 0 - 4.1-13.6 HG2 GLN 59 - H GLN 64 far 0 71 0 - 6.1-10.5 HG3 GLN 59 - H GLN 64 far 0 63 0 - 6.3-10.3 HG3 GLN 64 - H GLN 364 far 0 100 0 - 7.3-17.5 QB GLU 90 - H GLN 364 far 0 99 0 - 9.5-15.8 Violated in 0 structures by 0.00 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.39 A increased from 3.19 A): 1 out of 10 assignments used, quality = 1.00: HB2 GLN 64 + H GLN 64 OK 100 100 100 100 2.3-3.4 3.6=84, 1.8/2347=65...(10) HG2 PRO 58 - H GLN 364 far 0 71 0 - 6.5-16.2 HG3 GLU 114 - H GLN 364 far 0 90 0 - 6.8-21.4 HB VAL 119 - H GLN 364 far 0 90 0 - 7.6-18.2 HB2 GLN 64 - H GLN 364 far 0 100 0 - 7.7-17.9 HG2 PRO 58 - H GLN 64 far 0 71 0 - 8.5-12.6 HG3 GLU 85 - H GLN 364 far 0 65 0 - 8.6-18.4 HB2 LEU 89 - H GLN 364 far 0 83 0 - 8.7-17.6 HB2 LEU 89 - H GLN 64 far 0 83 0 - 8.8-12.8 HG3 GLU 85 - H GLN 64 far 0 65 0 - 9.6-13.7 Violated in 2 structures by 0.00 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.63 A increased from 3.23 A): 1 out of 17 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 3.1-3.5 3.6=100 QB GLN 59 - H GLN 364 far 11 65 18 - 3.4-8.6 HB2 GLU 60 - H GLN 364 far 5 97 5 - 3.0-13.9 QB GLU 67 - H GLN 64 far 5 92 5 - 4.0-5.8 QB GLN 59 - H GLN 64 far 0 65 0 - 4.3-8.1 HB2 GLU 60 - H GLN 64 far 0 97 0 - 5.0-7.3 QG GLU 53 - H GLN 364 far 0 90 0 - 5.3-17.7 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.8-8.8 QB GLU 114 - H GLN 364 far 0 76 0 - 6.7-18.5 QG GLU 53 - H GLN 64 far 0 90 0 - 6.9-13.0 QB GLU 67 - H GLN 364 far 0 92 0 - 8.0-17.5 HB2 LEU 118 - H GLN 364 far 0 90 0 - 8.4-21.4 QG GLU 90 - H GLN 364 far 0 100 0 - 8.6-17.2 HB3 GLN 64 - H GLN 364 far 0 100 0 - 9.0-19.3 QB GLU 114 - H GLN 64 far 0 76 0 - 9.7-15.3 QB GLU 85 - H GLN 364 far 0 93 0 - 9.7-17.8 QB GLN 71 - H GLN 64 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 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 1.6-3.0 1697=98, 900/180=46...(10) QB ALA 63 - H GLN 364 far 2 99 3 - 3.5-13.2 Violated in 1 structures by 0.02 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.94: HG2 GLN 64 + HE21 GLN 64 OK 94 100 98 96 2.2-4.0 3.5=89, 2339/188=31...(5) HB3 ASP 120 - HE21 GLN 364 poor 19 97 20 - 2.2-20.6 HG2 GLN 64 - HE21 GLN 364 far 0 100 0 - 4.8-16.9 Violated in 1 structures by 0.03 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.2-3.4 3.5=100 HG3 GLN 59 - HE21 GLN 364 far 8 78 10 - 3.9-12.4 HG3 GLN 64 - HE21 GLN 364 far 0 97 0 - 4.5-17.9 HG2 GLU 113 - HE21 GLN 364 far 0 99 0 - 5.4-17.6 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 6.8-10.5 HG2 GLU 113 - HE21 GLN 64 far 0 99 0 - 7.0-15.5 Violated in 0 structures by 0.00 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 4.06 A increased from 3.61 A): 1 out of 7 assignments used, quality = 0.93: HG3 GLU 60 + HE21 GLN 64 OK 93 93 100 100 2.6-4.3 2238=85, 1.8/2242=76...(8) HG3 GLU 60 - HE21 GLN 364 far 5 93 5 - 1.4-15.1 HB2 PRO 58 - HE21 GLN 364 far 0 71 0 - 5.4-15.4 HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 7.2-9.0 HG2 GLU 114 - HE21 GLN 364 far 0 78 0 - 7.8-23.1 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 8.2-10.3 HG2 GLU 67 - HE21 GLN 364 far 0 99 0 - 9.4-21.7 Violated in 2 structures by 0.02 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.56 A increased from 4.05 A): 2 out of 13 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 97 100 98 100 3.9-5.2 4.6=98, 3.0/912=84...(5) HB2 GLU 60 + HE21 GLN 64 OK 82 97 85 100 1.9-5.7 1.8/916=79, 3.0/2242=72...(8) QB GLN 59 - HE21 GLN 364 far 11 65 18 - 3.4-9.2 HB2 GLU 60 - HE21 GLN 364 far 10 97 10 - 1.3-13.3 QB GLN 59 - HE21 GLN 64 far 3 65 5 - 5.0-7.6 QG GLU 53 - HE21 GLN 364 far 2 90 3 - 3.8-16.6 QG GLU 53 - HE21 GLN 64 far 2 90 3 - 4.2-10.3 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.5-8.5 QB GLU 114 - HE21 GLN 364 far 0 76 0 - 6.5-20.0 HB3 GLN 64 - HE21 GLN 364 far 0 100 0 - 7.1-19.6 HB2 LEU 118 - HE21 GLN 364 far 0 90 0 - 7.7-22.5 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 7.8-10.9 QB GLU 67 - HE21 GLN 364 far 0 92 0 - 7.8-18.6 Violated in 0 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.53 A increased from 4.27 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 60 + HE21 GLN 64 OK 100 100 100 100 1.8-4.8 3.0/2242=72, 3.0/914=72...(8) HB3 GLU 60 - HE21 GLN 364 far 10 100 10 - 1.9-14.6 HB2 GLU 113 - HE21 GLN 364 far 0 97 0 - 5.3-19.5 QB GLU 54 - HE21 GLN 364 far 0 97 0 - 6.0-16.6 HB2 PRO 109 - HE21 GLN 364 far 0 90 0 - 8.7-22.9 HB2 GLU 113 - HE21 GLN 64 far 0 97 0 - 8.9-16.8 Violated in 3 structures by 0.01 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 63 + HE21 GLN 64 OK 98 100 100 98 2.4-4.8 1697/188=69, 2326/912=66...(5) QB ALA 63 - HE21 GLN 364 far 5 100 5 - 2.7-13.9 QB ALA 117 - HE21 GLN 364 lone 1 65 58 2 2.5-17.0 HG12 ILE 100 - HE21 GLN 364 far 0 63 0 - 9.5-15.7 HB2 LEU 96 - HE21 GLN 364 far 0 100 0 - 9.6-14.0 QB ALA 117 - HE21 GLN 64 far 0 65 0 - 9.7-15.1 HB2 LEU 96 - HE21 GLN 64 far 0 100 0 - 10.0-14.1 Violated in 1 structures by 0.01 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - HE21 GLN 364 far 0 99 0 - 6.6-14.8 HB3 LEU 118 - HE21 GLN 364 far 0 68 0 - 7.1-22.6 QB ALA 55 - HE21 GLN 64 far 0 99 0 - 8.4-11.4 Violated in 20 structures by 3.71 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.79 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.94: QG2 THR 56 + HE21 GLN 64 OK 94 100 95 99 3.8-5.4 1765/914=67, 928/1.7=67...(5) QG2 THR 56 - HE21 GLN 364 far 5 100 5 - 1.1-12.5 HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 7.6-12.2 HG3 GLN 91 - HE21 GLN 364 far 0 100 0 - 8.3-19.7 Violated in 2 structures by 0.05 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 - HE21 GLN 64 poor 15 73 20 - 5.2-6.8 QD1 LEU 68 - HE21 GLN 364 far 0 73 0 - 8.2-17.4 Violated in 20 structures by 1.00 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.2-3.8 3.5=100 HB3 ASP 120 - HE22 GLN 364 poor 19 97 20 - 1.9-21.0 HG2 GLN 64 - HE22 GLN 364 far 0 100 0 - 5.6-18.2 Violated in 4 structures by 0.03 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 2.1-3.8 3.5=100 HG3 GLN 59 - HE22 GLN 364 far 0 78 0 - 4.7-14.0 HG2 GLU 113 - HE22 GLN 364 far 0 99 0 - 5.2-17.6 HG3 GLN 64 - HE22 GLN 364 far 0 97 0 - 5.6-19.4 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 6.7-12.1 HG2 GLU 113 - HE22 GLN 64 far 0 99 0 - 7.2-16.7 Violated in 0 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 4.80 A increased from 3.84 A): 1 out of 7 assignments used, quality = 0.81: HG3 GLU 60 + HE22 GLN 64 OK 81 81 100 100 3.3-5.2 914/1.7=92, 2237=81...(9) HG3 GLU 60 - HE22 GLN 364 far 4 81 5 - 2.8-16.2 HB2 PRO 58 - HE22 GLN 364 far 0 87 0 - 5.4-16.2 HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 6.7-9.2 HG2 GLU 114 - HE22 GLN 364 far 0 92 0 - 6.7-24.5 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 8.1-11.8 HG2 GLU 67 - HE22 GLN 364 far 0 100 0 - 8.7-23.2 Violated in 4 structures by 0.03 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.89 A increased from 4.35 A): 2 out of 13 assignments used, quality = 1.00: HB3 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.2-4.7 4.6=100 HB2 GLU 60 + HE22 GLN 64 OK 48 97 50 100 2.7-6.0 1.8/925=71, 3.0/2237=69...(8) HB2 GLU 60 - HE22 GLN 364 far 10 97 10 - 1.9-14.7 QB GLN 59 - HE22 GLN 364 far 5 65 8 - 2.4-10.5 QG GLU 53 - HE22 GLN 364 far 2 90 3 - 3.7-17.4 QG GLU 53 - HE22 GLN 64 far 2 90 3 - 5.3-9.7 QB GLN 59 - HE22 GLN 64 far 2 65 3 - 5.5-8.7 QB GLU 114 - HE22 GLN 364 far 0 76 0 - 5.7-20.4 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.1-9.0 HB2 LEU 118 - HE22 GLN 364 far 0 90 0 - 6.5-23.5 QB GLU 67 - HE22 GLN 364 far 0 92 0 - 6.8-19.9 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 8.1-10.8 HB3 GLN 64 - HE22 GLN 364 far 0 100 0 - 8.1-21.0 Violated in 0 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 5.27 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.76: HB3 GLU 60 + HE22 GLN 64 OK 76 76 100 100 3.2-5.6 3.0/2237=78, ~2242=65...(8) HB3 GLU 60 - HE22 GLN 364 far 8 76 10 - 3.4-16.1 HB2 GLU 113 - HE22 GLN 364 far 2 97 3 - 5.3-19.8 HG LEU 68 - HE22 GLN 64 far 2 96 3 - 5.5-10.4 QB GLU 54 - HE22 GLN 364 far 0 97 0 - 6.0-17.3 HB2 GLU 113 - HE22 GLN 64 far 0 97 0 - 8.9-18.1 Violated in 3 structures by 0.03 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 5.42 A increased from 4.82 A): 1 out of 8 assignments used, quality = 0.97: QB ALA 63 + HE22 GLN 64 OK 97 100 98 100 2.3-5.9 917/1.7=93, 2321/3.5=79...(5) QB ALA 63 - HE22 GLN 364 far 5 100 5 - 1.4-15.2 QB ALA 117 - HE22 GLN 364 lone 1 65 60 2 1.8-18.1 HG12 ILE 100 - HE22 GLN 364 far 0 63 0 - 8.5-16.7 HB2 LEU 96 - HE22 GLN 364 far 0 100 0 - 8.8-15.5 HB3 LEU 122 - HE22 GLN 364 far 0 83 0 - 9.5-23.8 QB ALA 117 - HE22 GLN 64 far 0 65 0 - 9.8-16.5 HB2 LEU 96 - HE22 GLN 64 far 0 100 0 - 10.0-15.0 Violated in 5 structures by 0.05 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - HE22 GLN 364 far 0 95 0 - 6.3-15.5 HB3 LEU 118 - HE22 GLN 364 far 0 83 0 - 6.8-23.1 QB ALA 55 - HE22 GLN 64 far 0 95 0 - 8.6-11.4 Violated in 20 structures by 3.40 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 5.32 A increased from 4.48 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 56 + HE22 GLN 64 OK 97 100 98 100 4.3-5.8 919/1.7=92, 1770=89...(5) QG2 THR 56 - HE22 GLN 364 far 5 100 5 - 1.6-13.5 HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 8.4-11.8 HG3 GLN 91 - HE22 GLN 364 far 0 100 0 - 8.7-20.5 Violated in 2 structures by 0.04 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 - HE22 GLN 64 far 13 89 15 - 4.5-7.0 QD1 LEU 68 - HE22 GLN 364 far 0 89 0 - 7.8-18.4 Violated in 20 structures by 1.00 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.66 A increased from 3.44 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.2-3.6 3.9=83, 1.8/933=72...(11) QB ARG 46 - H LEU 65 far 0 63 0 - 7.4-9.4 QB ARG 70 - H LEU 65 far 0 68 0 - 7.5-8.3 HB2 LEU 93 - H LEU 65 far 0 78 0 - 9.1-11.6 QB ARG 46 - H LEU 365 far 0 63 0 - 9.3-23.0 HG LEU 118 - H LEU 365 far 0 87 0 - 9.5-20.0 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 5 assignments used, quality = 0.95: HB2 GLN 64 + H LEU 65 OK 95 97 100 97 2.1-3.9 2344=67, 909/201=52...(6) HB VAL 88 - H LEU 65 far 0 57 0 - 4.4-7.7 HG3 GLU 114 - H LEU 365 far 0 76 0 - 8.3-20.9 HB2 LEU 89 - H LEU 65 far 0 65 0 - 8.3-10.8 HB2 GLN 64 - H LEU 365 far 0 97 0 - 8.9-18.0 Violated in 1 structures by 0.02 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.30 A increased from 3.62 A): 2 out of 14 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 3.0-4.4 4.3=97, 1.8/931=92...(6) HB2 LEU 68 + H LEU 65 OK 29 85 58 59 4.1-6.8 ~2485=32, ~2378=31...(4) QB GLU 67 - H LEU 65 poor 19 78 35 68 4.2-5.7 2.5/2478=40, 2466/3.6=28...(4) HB2 GLU 60 - H LEU 365 far 0 87 0 - 5.5-14.0 HB2 GLU 60 - H LEU 65 far 0 87 0 - 7.3-9.6 QG GLU 90 - H LEU 365 far 0 100 0 - 7.4-17.9 QB GLU 114 - H LEU 365 far 0 57 0 - 7.6-17.7 QG GLU 53 - H LEU 365 far 0 98 0 - 8.0-18.1 QG GLU 53 - H LEU 65 far 0 98 0 - 8.6-13.4 QG GLU 90 - H LEU 65 far 0 100 0 - 8.9-12.1 QB GLN 71 - H LEU 65 far 0 100 0 - 8.9-10.2 QB GLU 67 - H LEU 365 far 0 78 0 - 9.3-16.9 QB GLU 85 - H LEU 65 far 0 81 0 - 9.5-11.0 QB GLU 114 - H LEU 65 far 0 57 0 - 9.7-13.8 Violated in 0 structures by 0.00 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 2.3-3.6 3.9=87, 1.8/930=75...(13) HB3 LEU 89 - H LEU 65 far 0 87 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.61 A increased from 4.10 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 63 + H LEU 65 OK 100 100 100 100 3.8-4.8 1697/201=85, 2.9/202=67...(8) QB ALA 117 - H LEU 365 far 5 65 8 - 4.9-15.9 QB ALA 63 - H LEU 365 far 3 100 3 - 4.9-12.7 HG3 ARG 70 - H LEU 65 far 0 81 0 - 8.8-11.1 QB ALA 117 - H LEU 65 far 0 65 0 - 10.0-13.7 Violated in 2 structures by 0.03 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 4.16 A increased from 3.51 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.5-4.1 2393=88, 2.1/936=79...(12) QD2 LEU 68 - H LEU 65 far 0 99 0 - 5.1-6.1 QD2 LEU 87 - H LEU 65 far 0 73 0 - 6.7-9.7 HG LEU 65 - H LEU 365 far 0 100 0 - 8.6-15.0 QG2 VAL 119 - H LEU 365 far 0 99 0 - 8.6-15.0 Violated in 0 structures by 0.00 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 1.5-3.7 2400=80, 2.1/937=67...(14) QD1 LEU 87 - H LEU 65 far 0 85 0 - 6.5-9.5 QD1 LEU 65 - H LEU 365 far 0 100 0 - 7.5-12.0 QD1 LEU 84 - H LEU 65 far 0 85 0 - 7.6-8.9 QD2 LEU 89 - H LEU 65 far 0 81 0 - 7.6-10.1 QD2 LEU 45 - H LEU 365 far 0 60 0 - 8.0-23.1 Violated in 0 structures by 0.00 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 1.7-3.5 2408=80, 2.1/936=74...(11) QD2 LEU 65 - H LEU 365 far 0 100 0 - 7.1-13.9 Violated in 0 structures by 0.00 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.38 A increased from 5.06 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 62 + H LEU 65 OK 99 99 100 100 4.0-5.2 2315=90, 779/203=81...(13) QD2 LEU 62 - H LEU 365 far 7 99 8 - 5.1-9.2 QD1 LEU 73 - H LEU 65 far 0 100 0 - 8.4-11.0 Violated in 5 structures by 0.06 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.88: HG2 GLN 64 + H LEU 65 OK 88 90 98 100 2.5-4.2 2340=82, 3.0/931=77...(8) HB3 ASP 120 - H LEU 365 far 0 98 0 - 7.8-20.5 HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.5-9.4 HA ARG 44 - H LEU 65 far 0 76 0 - 9.3-10.5 HG2 GLN 64 - H LEU 365 far 0 90 0 - 9.3-16.5 Violated in 0 structures by 0.00 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.83 A increased from 4.07 A): 1 out of 6 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 2.5-4.8 3.2/941=93, 2.5/942=92...(10) HB3 PHE 92 - H ARG 66 far 4 83 5 - 4.9-6.7 HB2 CYS 49 - H ARG 366 far 2 97 3 - 2.8-24.6 HD2 ARG 66 - H ARG 366 far 0 87 0 - 6.9-13.7 HB3 PHE 92 - H ARG 366 far 0 83 0 - 8.1-12.9 HE2 LYS 80 - H ARG 66 far 0 97 0 - 9.6-13.8 Violated in 1 structures by 0.01 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 6 assignments used, quality = 0.95: QB ARG 66 + H ARG 66 OK 95 98 100 97 2.0-2.7 3.3=69, 2.1/942=45...(11) QB ALA 61 - H ARG 66 far 0 76 0 - 5.4-7.3 QB ARG 66 - H ARG 366 far 0 98 0 - 6.8-11.5 HB2 LYS 80 - H ARG 66 far 0 100 0 - 8.4-11.4 QB ALA 61 - H ARG 366 far 0 76 0 - 8.8-12.7 HB2 LYS 80 - H ARG 366 far 0 100 0 - 9.9-16.4 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 6 assignments used, quality = 0.98: QG ARG 66 + H ARG 66 OK 98 99 100 100 1.7-3.8 2.1/941=84, 4.3=60...(13) QB ALA 95 - H ARG 366 far 0 60 0 - 5.9-13.1 QG ARG 66 - H ARG 366 far 0 99 0 - 5.9-12.2 QB ALA 95 - H ARG 66 far 0 60 0 - 6.8-8.9 QB ALA 43 - H ARG 66 far 0 68 0 - 8.0-9.4 Violated in 2 structures by 0.03 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 65 + H ARG 66 OK 100 100 100 100 1.9-3.0 4.2=78, 3.1/946=52...(14) HB3 LEU 89 - H ARG 66 far 0 87 0 - 7.4-9.3 HB3 LEU 65 - H ARG 366 far 0 100 0 - 9.8-13.7 HB3 LEU 93 - H ARG 366 far 0 87 0 - 9.9-18.9 HB3 LEU 86 - H ARG 66 far 0 95 0 - 10.0-11.8 Violated in 1 structures by 0.00 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 88 + H ARG 66 OK 100 100 100 100 2.2-3.8 3162=80, 8234/3.0=74...(18) QG2 VAL 88 - H ARG 366 far 0 100 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 7 assignments used, quality = 0.98: QG1 VAL 88 + H ARG 66 OK 98 98 100 100 1.7-3.4 2767=83, 2.1/944=71...(23) QG1 VAL 88 - H ARG 366 far 0 98 0 - 7.7-11.3 QD2 LEU 86 - H ARG 366 far 0 68 0 - 8.7-17.2 QD2 LEU 86 - H ARG 66 far 0 68 0 - 9.1-10.1 QD2 LEU 118 - H ARG 366 far 0 100 0 - 9.1-19.1 QD1 LEU 93 - H ARG 66 far 0 85 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 65 + H ARG 66 OK 99 100 100 100 1.7-4.2 3.1/943=64, 2.1/947=61...(15) QD1 LEU 87 - H ARG 66 far 0 85 0 - 4.9-8.3 QD1 LEU 84 - H ARG 66 far 0 85 0 - 5.6-6.9 QD2 LEU 89 - H ARG 66 far 0 81 0 - 6.7-9.4 QD1 LEU 65 - H ARG 366 far 0 100 0 - 6.7-11.9 QD2 LEU 45 - H ARG 366 far 0 60 0 - 8.2-22.8 QD1 LEU 87 - H ARG 366 far 0 85 0 - 9.1-16.2 Violated in 4 structures by 0.01 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 3.9-4.7 2.1/946=85, 5.0=82...(13) QD2 LEU 65 - H ARG 366 far 0 100 0 - 6.1-13.8 Violated in 1 structures by 0.02 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 2.9-5.2 8209/941=88...(18) QD2 LEU 62 - H ARG 366 poor 16 93 23 76 4.5-9.4 8207/2767=72, 2.1/2306=6...(5) QD1 LEU 73 - H ARG 66 far 0 98 0 - 6.7-9.5 Violated in 1 structures by 0.01 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 5.01 A increased from 4.71 A): 1 out of 7 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 1.2-5.3 3.2/952=85, 1.8/2434=68...(12) HB2 CYS 49 - H GLU 367 far 2 71 3 - 4.9-26.2 HA CYS 69 - H GLU 67 far 0 97 0 - 6.4-7.0 HD2 ARG 66 - H GLU 367 far 0 89 0 - 7.7-15.9 HB2 PHE 92 - H GLU 67 far 0 100 0 - 8.9-10.7 HE2 LYS 80 - H GLU 67 far 0 71 0 - 9.5-13.5 HE2 LYS 80 - H GLU 367 far 0 71 0 - 9.8-20.9 Violated in 4 structures by 0.04 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 2.5-3.6 2.5/951=78, 2472=74...(10) HG2 GLU 114 - H GLU 367 far 0 92 0 - 7.9-22.7 HG2 GLU 85 - H GLU 367 far 0 92 0 - 8.2-18.2 HG2 GLU 85 - H GLU 67 far 0 92 0 - 8.5-10.6 HG3 GLU 60 - H GLU 367 far 0 81 0 - 8.9-18.7 HB2 PRO 58 - H GLU 367 far 0 87 0 - 8.9-18.2 Violated in 0 structures by 0.00 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 14 assignments used, quality = 0.98: QB GLU 67 + H GLU 67 OK 98 100 100 98 2.1-2.3 2479=76, 2.5/950=39...(13) QB GLN 59 - H GLU 367 far 2 95 3 - 3.3-11.9 HB3 GLN 64 - H GLU 67 far 0 87 0 - 5.0-5.8 QB GLU 114 - H GLU 367 far 0 98 0 - 6.2-20.0 QB GLN 71 - H GLU 67 far 0 87 0 - 6.3-7.7 HB2 PRO 112 - H GLU 67 far 0 71 0 - 6.6-9.4 HB2 PRO 112 - H GLU 367 far 0 71 0 - 6.7-15.1 QG GLU 90 - H GLU 367 far 0 89 0 - 6.8-19.1 HB2 GLU 60 - H GLU 367 far 0 100 0 - 7.5-17.3 QB GLN 59 - H GLU 67 far 0 95 0 - 7.7-11.1 QB GLU 114 - H GLU 67 far 0 98 0 - 8.8-15.2 QB GLU 85 - H GLU 367 far 0 100 0 - 9.2-18.3 QB GLU 85 - H GLU 67 far 0 100 0 - 9.3-10.7 HB3 GLN 64 - H GLU 367 far 0 87 0 - 10.0-21.1 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.74 A increased from 3.33 A): 1 out of 7 assignments used, quality = 0.97: QB ARG 66 + H GLU 67 OK 97 98 100 99 2.7-3.6 3.9=86, 941/210=63...(11) QB ALA 61 - H GLU 67 far 0 76 0 - 6.9-9.0 QB ARG 66 - H GLU 367 far 0 98 0 - 6.9-13.3 HB2 LYS 80 - H GLU 67 far 0 100 0 - 8.5-11.3 QB ALA 61 - H GLU 367 far 0 76 0 - 8.9-13.9 HB2 LYS 80 - H GLU 367 far 0 100 0 - 9.9-17.7 HB3 PRO 109 - H GLU 367 far 0 90 0 - 9.9-23.0 Violated in 0 structures by 0.00 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.8-2.7 4.0=100 QB ALA 63 - H GLU 67 far 10 65 15 - 4.1-5.6 QB ALA 63 - H GLU 367 far 0 65 0 - 4.8-14.4 QG ARG 66 - H GLU 367 far 0 92 0 - 6.8-14.3 QG ARG 74 - H GLU 67 far 0 97 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 5.20 A increased from 4.89 A): 1 out of 3 assignments used, quality = 0.97: HB3 LEU 65 + H GLU 67 OK 97 98 100 99 4.4-5.2 943/210=81, 3.1/957=49...(9) HB3 LEU 89 - H GLU 67 far 0 71 0 - 10.0-11.6 Violated in 3 structures by 0.03 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 119 - H GLU 367 far 0 90 0 - 9.8-16.7 Violated in 20 structures by 5.13 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 5.40 A increased from 4.55 A): 2 out of 8 assignments used, quality = 0.96: QD2 LEU 68 + H GLU 67 OK 92 92 100 100 4.3-5.7 2534/217=80, 2457/950=68...(10) HG LEU 65 + H GLU 67 OK 57 99 58 99 5.0-6.9 4.8/210=74, 3.0/954=73...(7) QD2 LEU 87 - H GLU 67 far 0 89 0 - 6.3-9.5 HG LEU 65 - H GLU 367 far 0 99 0 - 8.1-16.5 QD2 LEU 68 - H GLU 367 far 0 92 0 - 8.7-20.4 QD2 LEU 87 - H GLU 367 far 0 89 0 - 9.2-17.3 QG2 VAL 119 - H GLU 367 far 0 100 0 - 9.9-17.0 Violated in 0 structures by 0.00 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A): 1 out of 9 assignments used, quality = 0.67: QD1 LEU 65 + H GLU 67 OK 67 100 68 100 3.9-6.2 946/210=85, 3.1/954=73...(10) QD1 LEU 84 - H GLU 67 poor 17 85 28 74 5.3-6.8 8321/195=36, 2431/3.6=35...(4) QD1 LEU 87 - H GLU 67 far 4 85 5 - 5.9-9.1 QD2 LEU 45 - H GLU 367 far 2 60 3 - 5.9-24.2 QD1 LEU 65 - H GLU 367 far 0 100 0 - 7.8-13.1 QD2 LEU 89 - H GLU 67 far 0 81 0 - 9.0-11.7 QD1 LEU 87 - H GLU 367 far 0 85 0 - 9.0-15.8 QD2 LEU 89 - H GLU 367 far 0 81 0 - 9.4-16.7 Violated in 18 structures by 0.41 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.90: H CYS 69 + H LEU 68 OK 90 100 100 90 2.4-3.0 4.6=39, 987/4.0=35...(9) H GLU 60 - H ALA 416 far 0 62 0 - 5.0-13.8 H GLU 60 - H ALA 116 far 0 62 0 - 6.3-10.4 H GLN 105 - H ALA 116 far 0 61 0 - 7.5-10.7 H GLU 60 - H LEU 368 far 0 93 0 - 7.5-16.6 H GLN 105 - H ALA 416 far 0 61 0 - 9.4-25.0 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 12 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 60 - H ALA 416 poor 17 69 25 - 4.1-14.5 HA ALA 117 - H ALA 116 far 0 42 0 - 5.0-5.4 HA LEU 118 - H ALA 116 far 0 48 0 - 6.4-7.0 HA GLU 60 - H LEU 368 far 0 99 0 - 6.6-17.4 HA GLU 67 - H ALA 416 far 0 72 0 - 7.7-21.4 HA2 GLY 57 - H ALA 416 far 0 70 0 - 8.0-17.4 HA GLU 60 - H ALA 116 far 0 69 0 - 8.2-11.8 HA GLU 60 - H LEU 68 far 0 99 0 - 8.2-11.7 HA ALA 117 - H LEU 368 far 0 68 0 - 8.2-22.4 HA2 GLY 57 - H LEU 368 far 0 99 0 - 8.3-18.6 HA2 GLY 57 - H ALA 116 far 0 70 0 - 8.7-11.6 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 15 assignments used, quality = 0.97: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.7-2.9 3.0=100 HA GLU 114 + H ALA 116 OK 31 69 48 94 3.8-4.6 3.6/565=53, 3874=49...(8) HA ALA 63 - H ALA 416 far 0 49 0 - 4.6-14.6 HA LEU 96 - H ALA 416 far 0 64 0 - 5.4-18.9 HA ALA 63 - H LEU 68 far 0 78 0 - 5.8-7.4 HA GLU 114 - H LEU 368 far 0 99 0 - 6.5-22.7 HA ALA 63 - H ALA 116 far 0 49 0 - 6.6-12.7 HD2 PRO 58 - H ALA 116 far 0 65 0 - 7.5-9.5 HA TYR 52 - H ALA 116 far 0 49 0 - 8.3-14.1 HA GLU 85 - H ALA 116 far 0 70 0 - 8.5-9.6 HA GLU 85 - H LEU 68 far 0 99 0 - 9.2-10.7 HA ALA 63 - H LEU 368 far 0 78 0 - 9.2-18.2 HA LEU 96 - H ALA 116 far 0 64 0 - 9.3-11.2 HA LEU 68 - H ALA 416 far 0 65 0 - 9.3-21.6 HA TYR 52 - H ALA 416 far 0 49 0 - 9.8-16.1 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 8 assignments used, quality = 0.98: H GLU 67 + H LEU 68 OK 98 100 100 98 2.3-2.6 217=85, 3.3/973=50...(11) QE PHE 47 - H LEU 68 far 0 73 0 - 4.2-5.0 H GLU 67 - H ALA 416 far 0 71 0 - 7.7-19.1 QE PHE 47 - H LEU 368 far 0 73 0 - 8.0-19.2 HH2 TRP 72 - H LEU 68 far 0 100 0 - 8.3-9.9 HH2 TRP 72 - H LEU 368 far 0 100 0 - 9.7-24.3 QE PHE 47 - H ALA 416 far 0 46 0 - 9.8-14.0 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 9.9-11.2 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 5 assignments used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 2.4-4.3 162/2.9=83, 1688/982=74...(18) QE PHE 92 - H ALA 416 far 0 98 0 - 7.7-12.8 HD2 HIS 51 - H LEU 368 far 0 51 0 - 8.7-26.5 QE PHE 92 - H LEU 368 far 0 68 0 - 9.0-15.6 HD2 HIS 51 - H LEU 68 far 0 51 0 - 9.7-16.7 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 12 assignments used, quality = 1.00: QD PHE 92 + H ALA 116 OK 100 100 100 100 3.7-4.6 1687/982=80, 2.2/964=70...(13) HE22 GLN 59 + H ALA 116 OK 39 99 40 98 4.3-7.8 856/2.9=77, ~850=53...(9) H LEU 96 - H ALA 416 far 12 95 13 - 4.1-18.3 HE22 GLN 107 - H ALA 116 far 0 78 0 - 6.4-10.3 HE22 GLN 59 - H LEU 368 far 0 69 0 - 6.5-18.3 QD PHE 92 - H ALA 416 far 0 100 0 - 6.9-13.1 H PHE 50 - H LEU 368 far 0 40 0 - 7.2-24.0 HE22 GLN 59 - H ALA 416 far 0 99 0 - 7.7-16.3 H PHE 50 - H LEU 68 far 0 40 0 - 8.0-9.6 H LEU 96 - H ALA 116 far 0 95 0 - 8.1-10.9 H PHE 50 - H ALA 416 far 0 65 0 - 8.1-16.7 QD PHE 92 - H LEU 68 far 0 71 0 - 8.9-10.6 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 11 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 99 100 100 99 3.5-3.6 3.6=85, 2.1/982=68...(8) 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 21 53 100 40 2.9-3.9 2485/4.5=29, 2387/4.6=9...(4) HA GLN 59 - H ALA 116 far 2 87 3 - 3.5-7.3 HA LEU 89 - H ALA 116 far 0 100 0 - 4.7-6.3 HA GLN 59 - H ALA 416 far 0 87 0 - 5.9-14.0 HA GLN 59 - H LEU 368 far 0 56 0 - 6.1-15.2 HA LEU 65 - H ALA 416 far 0 83 0 - 8.5-16.5 HA ALA 116 - H LEU 368 far 0 64 0 - 9.0-19.8 HA LEU 89 - H LEU 68 far 0 72 0 - 9.7-11.3 HA LEU 89 - H ALA 416 far 0 100 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.50 A increased from 5.09 A): 3 out of 11 assignments used, quality = 0.92: HA CYS 69 + H LEU 68 OK 77 78 100 98 5.0-5.5 3.0/959=98, 2554/3163=7 HB2 PHE 92 + H ALA 116 OK 56 69 88 92 4.5-6.0 3185/3198=33, 2.5/965=32...(9) HD2 ARG 66 + H LEU 68 OK 23 100 28 83 3.4-7.6 2436/963=65, 184/2446=37...(4) HB2 CYS 49 - H LEU 368 far 0 95 0 - 6.3-27.9 HD2 ARG 66 - H ALA 416 far 0 71 0 - 7.2-17.8 HD2 ARG 66 - H ALA 116 far 0 71 0 - 7.7-14.9 HB2 PHE 92 - H ALA 416 far 0 69 0 - 7.9-16.8 HB2 CYS 49 - H LEU 68 far 0 95 0 - 8.4-12.3 HD2 ARG 66 - H LEU 368 far 0 100 0 - 8.5-18.0 HB2 PHE 92 - H LEU 68 far 0 99 0 - 9.4-11.5 HE2 LYS 80 - H LEU 68 far 0 95 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.78 A increased from 3.55 A): 1 out of 10 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 2.5-3.9 2534=80, 809/3.0=73...(10) QG2 VAL 119 - H ALA 116 far 3 65 5 - 4.2-7.0 HG LEU 65 - H LEU 68 far 0 99 0 - 5.7-6.8 QD2 LEU 68 - H ALA 416 far 0 72 0 - 6.0-17.9 QD2 LEU 87 - H LEU 68 far 0 60 0 - 6.1-8.8 HG LEU 65 - H ALA 416 far 0 70 0 - 8.0-14.3 HG LEU 65 - H ALA 116 far 0 70 0 - 8.9-11.0 QG2 VAL 119 - H LEU 368 far 0 96 0 - 9.7-18.5 QG2 VAL 119 - H ALA 416 far 0 65 0 - 10.0-16.3 Violated in 1 structures by 0.01 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 99 2.4-3.7 2.1/970=68, 2514=62...(10) QD1 LEU 68 - H ALA 416 far 0 70 0 - 6.6-15.5 QD1 LEU 68 - H LEU 368 far 0 99 0 - 9.9-20.2 Violated in 1 structures by 0.00 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 2 out of 16 assignments used, quality = 0.91: HB3 LEU 68 + H LEU 68 OK 88 90 100 97 2.3-3.6 4.0=66, 3.1/971=48...(7) QB ALA 117 + H ALA 116 OK 21 68 33 96 4.0-4.4 1695/533=65, 1693=44...(10) QB ALA 63 - H ALA 416 lone 2 56 43 6 2.6-12.7 1696/3824=5, 1693=1 HG3 ARG 70 - H LEU 68 far 0 100 0 - 5.2-7.6 HB2 LEU 96 - H ALA 416 far 0 64 0 - 5.5-20.4 QB ALA 63 - H LEU 68 far 0 87 0 - 5.7-7.1 QB ALA 63 - H ALA 116 far 0 56 0 - 5.7-11.3 QB ALA 117 - H LEU 368 far 0 98 0 - 5.9-19.4 QB ALA 63 - H LEU 368 far 0 87 0 - 6.7-15.8 HB2 LEU 96 - H ALA 116 far 0 64 0 - 7.4-10.1 HB2 ARG 44 - H LEU 368 far 0 60 0 - 8.4-28.8 QB ALA 117 - H ALA 416 far 0 68 0 - 9.2-16.9 HB2 ARG 44 - H LEU 68 far 0 60 0 - 9.5-11.5 HB3 LEU 68 - H ALA 416 far 0 59 0 - 9.9-19.6 QG ARG 108 - H ALA 116 far 0 72 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.49 A increased from 3.11 A): 1 out of 25 assignments used, quality = 0.69: QB GLU 67 + H LEU 68 OK 69 73 100 94 2.7-3.5 4.0=66, 3.3/963=48...(7) QB GLN 59 - H LEU 368 far 2 96 3 - 3.4-12.7 QB GLN 59 - H ALA 116 far 2 65 3 - 3.8-8.3 HB2 PRO 112 - H ALA 116 far 0 72 0 - 4.3-6.0 QB GLU 114 - H ALA 116 far 0 59 0 - 4.3-5.1 QB GLN 59 - H ALA 416 far 0 65 0 - 4.4-12.6 HB2 GLU 60 - H ALA 416 far 0 38 0 - 4.4-15.9 HB3 PRO 58 - H ALA 116 far 0 48 0 - 4.8-7.5 HB2 LEU 118 - H ALA 116 far 0 48 0 - 4.8-7.1 HG2 PRO 109 - H ALA 116 far 0 69 0 - 4.9-6.3 QB GLU 67 - H ALA 416 far 0 46 0 - 5.2-17.9 HG3 PRO 97 - H ALA 416 far 0 72 0 - 6.9-22.0 QB GLU 114 - H LEU 368 far 0 90 0 - 7.1-20.9 QB GLN 105 - H ALA 416 far 0 72 0 - 7.4-23.9 HB2 GLU 60 - H LEU 368 far 0 63 0 - 7.9-18.5 QB GLN 105 - H ALA 116 far 0 72 0 - 7.9-11.6 HG3 PRO 98 - H ALA 416 far 0 71 0 - 8.2-27.3 QB GLU 85 - H ALA 116 far 0 44 0 - 8.3-9.6 HB2 PRO 112 - H LEU 68 far 0 100 0 - 8.6-11.1 HB2 PRO 112 - H LEU 368 far 0 100 0 - 8.6-16.1 HB2 GLU 60 - H ALA 116 far 0 38 0 - 9.0-12.2 HB2 PRO 112 - H ALA 416 far 0 72 0 - 9.1-12.6 QB GLN 59 - H LEU 68 far 0 96 0 - 9.2-12.6 QB PRO 75 - H LEU 68 far 0 98 0 - 9.3-10.5 QB GLU 67 - H LEU 368 far 0 73 0 - 9.9-19.6 Violated in 0 structures by 0.00 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 4.49 A increased from 3.78 A): 1 out of 17 assignments used, quality = 0.56: HG LEU 118 + H ALA 116 OK 56 64 100 88 3.9-4.7 3913/565=57, 1293/533=43...(5) HB2 LEU 65 - H LEU 68 poor 11 100 33 35 4.8-5.7 2383/963=23...(3) HB3 GLU 113 - H LEU 368 far 8 60 13 - 3.5-19.3 HB VAL 104 - H ALA 116 far 4 56 8 - 3.7-7.2 HB2 LEU 93 - H ALA 416 far 1 58 3 - 4.7-21.4 HB3 GLU 113 - H ALA 116 far 0 36 0 - 5.2-6.0 QB ARG 46 - H LEU 68 far 0 76 0 - 5.6-8.3 HB3 GLN 101 - H ALA 416 far 0 72 0 - 6.1-23.8 HB2 LEU 93 - H ALA 116 far 0 58 0 - 6.3-9.3 HB3 GLU 113 - H LEU 68 far 0 60 0 - 8.0-16.6 HB2 LEU 65 - H ALA 116 far 0 72 0 - 8.1-12.0 HB3 GLU 113 - H ALA 416 far 0 36 0 - 8.6-16.0 QB ARG 46 - H LEU 368 far 0 76 0 - 8.7-26.2 HB3 GLN 101 - H ALA 116 far 0 72 0 - 8.9-12.7 HB2 LEU 65 - H ALA 416 far 0 72 0 - 9.1-14.9 HG LEU 122 - H ALA 116 far 0 64 0 - 9.3-10.6 QB ARG 123 - H ALA 116 far 0 42 0 - 9.9-11.8 Violated in 1 structures by 0.01 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 4.30 A increased from 3.82 A): 2 out of 18 assignments used, quality = 0.74: HA GLU 113 + H ALA 116 OK 65 65 100 99 3.3-4.2 1623/2.9=72, 3.0/544=52...(12) HA ARG 66 + H LEU 68 OK 25 44 65 88 4.1-5.3 4.7/976=51, 3.6/217=46...(5) HD2 PRO 97 - H ALA 416 far 0 99 0 - 5.3-20.1 HA GLU 113 - H LEU 368 far 0 40 0 - 5.4-18.1 HA VAL 104 - H ALA 116 far 0 63 0 - 5.7-8.7 HD3 PRO 112 - H ALA 116 far 0 85 0 - 5.9-7.7 HA ARG 48 - H LEU 368 far 0 68 0 - 6.3-23.3 HD3 PRO 98 - H ALA 416 far 0 97 0 - 6.8-24.9 HD3 PRO 58 - H ALA 116 far 0 97 0 - 6.8-9.3 HA ARG 48 - H LEU 68 far 0 68 0 - 7.8-9.2 HD3 PRO 58 - H LEU 368 far 0 67 0 - 8.3-19.3 HA ARG 48 - H ALA 416 far 0 98 0 - 8.4-18.0 HA2 GLY 110 - H ALA 116 far 0 99 0 - 8.8-9.8 HA GLU 113 - H LEU 68 far 0 40 0 - 8.8-14.9 HA GLU 113 - H ALA 416 far 0 65 0 - 8.9-14.5 QA GLY 128 - H LEU 368 far 0 64 0 - 9.2-36.2 HD3 PRO 112 - H LEU 68 far 0 55 0 - 9.2-11.6 HD3 PRO 58 - H ALA 416 far 0 97 0 - 9.5-17.6 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 25 assignments used, quality = 0.40: QB GLU 67 + H LEU 68 OK 40 46 100 88 2.7-3.5 4.0=58, 3.3/217=31...(7) QB GLN 59 - H ALA 116 far 2 96 3 - 3.8-8.3 QB GLN 59 - H LEU 368 far 2 65 3 - 3.4-12.7 HB2 PRO 112 - H ALA 116 far 0 100 0 - 4.3-6.0 QB GLU 114 - H ALA 116 far 0 90 0 - 4.3-5.1 QB GLN 59 - H ALA 416 far 0 96 0 - 4.4-12.6 HB2 GLU 60 - H ALA 416 far 0 63 0 - 4.4-15.9 HB3 PRO 58 - H ALA 116 far 0 76 0 - 4.8-7.5 HB2 LEU 118 - H ALA 116 far 0 76 0 - 4.8-7.1 HG2 PRO 109 - H ALA 116 far 0 99 0 - 4.9-6.3 QB GLU 67 - H ALA 416 far 0 73 0 - 5.2-17.9 HG3 PRO 97 - H ALA 416 far 0 100 0 - 6.9-22.0 QB GLU 114 - H LEU 368 far 0 59 0 - 7.1-20.9 QB GLN 105 - H ALA 416 far 0 100 0 - 7.4-23.9 HB2 GLU 60 - H LEU 368 far 0 38 0 - 7.9-18.5 QB GLN 105 - H ALA 116 far 0 100 0 - 7.9-11.6 HG3 PRO 98 - H ALA 416 far 0 100 0 - 8.2-27.3 QB GLU 85 - H ALA 116 far 0 71 0 - 8.3-9.6 HB2 PRO 112 - H LEU 68 far 0 72 0 - 8.6-11.1 HB2 PRO 112 - H LEU 368 far 0 72 0 - 8.6-16.1 HB2 GLU 60 - H ALA 116 far 0 63 0 - 9.0-12.2 HB2 PRO 112 - H ALA 416 far 0 100 0 - 9.1-12.6 QB GLN 59 - H LEU 68 far 0 65 0 - 9.2-12.6 QB PRO 75 - H LEU 68 far 0 68 0 - 9.3-10.5 QB GLU 67 - H LEU 368 far 0 46 0 - 9.9-19.6 Violated in 3 structures by 0.01 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 1 out of 8 assignments used, quality = 0.27: QD2 LEU 62 + H ALA 116 OK 27 100 28 100 4.3-6.2 2.1/978=70, 3.1/2297=66...(14) QD1 LEU 73 - H LEU 68 far 0 72 0 - 5.8-9.4 QD2 LEU 62 - H ALA 416 far 0 100 0 - 6.4-9.1 QD2 LEU 62 - H LEU 368 far 0 71 0 - 6.4-11.6 QD2 LEU 62 - H LEU 68 far 0 71 0 - 6.4-8.3 HB3 ARG 44 - H LEU 368 far 0 62 0 - 8.6-27.6 HB3 ARG 44 - H LEU 68 far 0 62 0 - 9.0-11.0 Violated in 19 structures by 0.79 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 5.00 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 62 + H ALA 116 OK 96 96 100 100 3.0-5.0 1619/2.9=96, 2.1/977=82...(15) QD1 LEU 62 - H ALA 416 far 2 96 3 - 4.8-9.3 QD1 LEU 62 - H LEU 368 far 2 65 3 - 4.6-11.3 QD1 LEU 62 - H LEU 68 far 0 65 0 - 8.0-9.9 Violated in 1 structures by 0.02 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.94 A increased from 4.39 A): 1 out of 12 assignments used, quality = 0.90: QD2 LEU 89 + H ALA 116 OK 90 90 100 100 4.3-5.2 1680/982=90, 1287/565=79...(7) QD1 LEU 65 - H LEU 68 far 7 72 10 - 4.8-6.7 QD1 LEU 84 - H LEU 68 far 2 62 3 - 5.5-7.2 QD1 LEU 65 - H ALA 116 far 0 100 0 - 5.6-7.7 QD1 LEU 87 - H LEU 68 far 0 62 0 - 5.9-8.7 QD2 LEU 45 - H LEU 368 far 0 46 0 - 6.0-25.8 QD1 LEU 65 - H ALA 416 far 0 100 0 - 7.8-12.1 QD2 LEU 89 - H ALA 416 far 0 90 0 - 8.0-16.0 QD2 LEU 45 - H LEU 68 far 0 46 0 - 9.0-11.7 QD1 LEU 65 - H LEU 368 far 0 72 0 - 9.8-14.5 QD2 LEU 89 - H LEU 68 far 0 59 0 - 10.0-12.4 Violated in 1 structures by 0.01 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 1 out of 10 assignments used, quality = 0.66: QD2 LEU 68 + H LEU 68 OK 66 66 100 99 2.5-3.9 809/3.0=73, 2534=66...(10) QG2 VAL 119 - H ALA 116 far 5 100 5 - 4.2-7.0 HG LEU 65 - H LEU 68 far 0 72 0 - 5.7-6.8 QD2 LEU 68 - H ALA 416 far 0 97 0 - 6.0-17.9 QD2 LEU 87 - H LEU 68 far 0 51 0 - 6.1-8.8 HG LEU 65 - H ALA 416 far 0 100 0 - 8.0-14.3 HG LEU 65 - H ALA 116 far 0 100 0 - 8.9-11.0 QG2 VAL 119 - H LEU 368 far 0 71 0 - 9.7-18.5 QG2 VAL 119 - H ALA 416 far 0 100 0 - 10.0-16.3 Violated in 1 structures by 0.00 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 10 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.2 2.9=100 QB ALA 116 - H LEU 368 far 0 71 0 - 5.6-15.0 HG3 GLN 91 - H LEU 68 far 0 38 0 - 6.2-8.8 HG3 GLN 91 - H LEU 368 far 0 38 0 - 7.3-21.7 HG3 GLN 91 - H ALA 416 far 0 63 0 - 8.1-17.7 QB ALA 116 - H ALA 416 far 0 100 0 - 8.5-12.7 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.5-10.8 HG3 GLN 91 - H ALA 116 far 0 63 0 - 8.9-13.2 QB ALA 116 - H LEU 68 far 0 71 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 1 out of 9 assignments used, quality = 0.99: QB ALA 115 + H ALA 116 OK 99 100 100 99 2.3-2.9 1691=88, 2.9/565=53...(12) HG LEU 62 - H ALA 116 far 0 99 0 - 3.9-7.6 HG LEU 62 - H ALA 416 far 0 99 0 - 5.9-12.7 HB3 LEU 45 - H LEU 368 far 0 66 0 - 6.6-31.0 HG LEU 62 - H LEU 368 far 0 69 0 - 7.0-14.3 HG LEU 62 - H LEU 68 far 0 69 0 - 8.6-11.2 QB ALA 115 - H ALA 416 far 0 100 0 - 8.7-14.9 QB ALA 115 - H LEU 368 far 0 71 0 - 9.3-17.4 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 17 assignments used, quality = 0.93: QB ALA 117 + H ALA 116 OK 78 100 80 98 4.0-4.4 1695/533=73, 1693=54...(10) HB3 LEU 68 + H LEU 68 OK 67 68 100 98 2.3-3.6 4.0=79, 3.1/980=52...(7) QB ALA 63 - H ALA 416 lone 2 71 43 6 2.6-12.7 1696/3824=4, 1693=1 HG3 ARG 70 - H LEU 68 far 0 71 0 - 5.2-7.6 HB2 LEU 96 - H ALA 416 far 0 83 0 - 5.5-20.4 QB ALA 63 - H LEU 68 far 0 44 0 - 5.7-7.1 QB ALA 63 - H ALA 116 far 0 71 0 - 5.7-11.3 QB ALA 117 - H LEU 368 far 0 72 0 - 5.9-19.4 QB ALA 63 - H LEU 368 far 0 44 0 - 6.7-15.8 HB2 LEU 96 - H ALA 116 far 0 83 0 - 7.4-10.1 HB2 ARG 44 - H LEU 368 far 0 49 0 - 8.4-28.8 QB ALA 117 - H ALA 416 far 0 100 0 - 9.2-16.9 HB3 LYS 80 - H LEU 68 far 0 42 0 - 9.3-12.9 HB2 ARG 44 - H LEU 68 far 0 49 0 - 9.5-11.5 HB3 LEU 68 - H ALA 416 far 0 98 0 - 9.9-19.6 QG ARG 108 - H ALA 116 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.77 A increased from 3.55 A): 1 out of 3 assignments used, quality = 0.95: HB2 CYS 69 + H CYS 69 OK 95 96 100 99 3.4-3.6 2552=84, 1.8/986=80...(7) HB3 PHE 50 - H CYS 69 far 0 71 0 - 7.7-8.9 HD3 ARG 44 - H CYS 69 far 0 85 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.97: HB3 CYS 69 + H CYS 69 OK 97 99 100 98 2.1-2.8 2545=72, 1.8/984=66...(8) HG2 PRO 112 - H CYS 69 far 0 78 0 - 7.4-9.4 HG2 GLN 59 - H CYS 369 far 0 96 0 - 7.9-15.8 Violated in 0 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 11 assignments used, quality = 0.55: HB2 LEU 68 + H CYS 69 OK 55 57 100 96 2.2-3.6 4.2=71, 4.0/959=48...(8) QB GLU 67 - H CYS 69 far 0 97 0 - 4.7-5.5 QB GLN 71 - H CYS 69 far 0 99 0 - 4.8-6.2 QB GLN 59 - H CYS 369 far 0 76 0 - 6.1-13.4 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.6-7.7 QG GLU 90 - H CYS 69 far 0 99 0 - 7.8-11.5 QG GLU 90 - H CYS 369 far 0 99 0 - 7.8-21.4 QB GLU 67 - H CYS 369 far 0 97 0 - 9.0-19.2 QB GLU 85 - H CYS 69 far 0 97 0 - 9.0-10.2 HG3 MET 83 - H CYS 69 far 0 89 0 - 9.1-10.9 QB GLU 114 - H CYS 369 far 0 85 0 - 9.6-20.4 Violated in 0 structures by 0.00 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.68: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.6 3.6=100 HD3 ARG 70 - H ARG 70 far 2 78 3 - 3.5-5.3 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 7 assignments used, quality = 0.89: QB ARG 70 + H ARG 70 OK 89 89 100 100 2.1-2.3 3.2=99, 276/222=36...(13) QG PRO 75 - H ARG 70 far 0 98 0 - 5.1-6.2 HB2 GLU 113 - H ARG 370 far 0 81 0 - 7.3-21.0 HB2 GLU 113 - H ARG 70 far 0 81 0 - 8.7-15.7 QB GLU 76 - H ARG 70 far 0 100 0 - 9.0-10.1 HB2 GLU 81 - H ARG 370 far 0 87 0 - 9.4-16.5 QB GLN 82 - H ARG 70 far 0 100 0 - 9.9-11.2 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 5 assignments used, quality = 1.00: QD1 LEU 84 + H ARG 70 OK 100 100 100 100 2.5-3.5 8321=100, 2996/3.0=74...(13) QD1 LEU 87 + H ARG 70 OK 41 100 60 68 3.9-6.6 3117/8249=20...(8) ?HB3 LEU 73 - H ARG 70 far 2 95 3 - 4.6-6.3 QD2 LEU 45 - H ARG 370 far 0 97 0 - 5.9-26.5 QD1 LEU 65 - H ARG 70 far 0 95 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.27: ?HB3 LEU 73 + H ARG 70 OK 27 100 28 100 4.6-6.3 2555/3.6=76, 8276/4.6=74...(8) QD2 LEU 68 - H ARG 70 far 2 73 3 - 5.1-6.4 Violated in 20 structures by 1.11 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.94: QG2 VAL 88 + H ARG 70 OK 94 100 100 95 3.9-4.6 2557/2544=46...(7) ?HB3 LEU 73 - H ARG 70 poor 12 99 28 44 4.6-6.3 2554/3.6=22, 2561/4.6=20 Violated in 0 structures by 0.00 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 5.50 A increased from 4.89 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 72 + H ARG 74 OK 100 100 100 100 5.5-5.9 1.8/2647=86, 2641/289=81...(6) HD3 ARG 78 - H ARG 74 far 2 100 3 - 6.0-10.9 HB2 ASP 37 - H ARG 74 far 0 71 0 - 9.8-12.2 Violated in 16 structures by 0.23 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.93 A increased from 3.50 A): 2 out of 5 assignments used, quality = 0.98: QD ARG 74 + H ARG 74 OK 93 98 100 95 2.9-3.9 1270/4.0=55, 2653/3.0=54...(6) HD3 PRO 75 + H ARG 74 OK 67 68 100 99 3.2-4.0 1.8/2706=64, 2704=60...(14) HD2 ARG 70 - H ARG 74 far 2 73 3 - 4.5-5.8 HD2 ARG 44 - H ARG 374 far 0 81 0 - 7.9-32.3 HD2 ARG 44 - H ARG 74 far 0 81 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 5.01 A increased from 4.01 A): 2 out of 4 assignments used, quality = 0.99: QG PRO 75 + H ARG 74 OK 90 98 93 100 5.0-5.6 2.2/2704=92, 2.2/2706=88...(6) QB ARG 70 + H ARG 74 OK 89 89 100 100 3.9-4.9 2.5/314=91, 2.5/3659=80...(8) QB GLU 76 - H ARG 74 far 0 100 0 - 6.1-6.8 QB GLN 82 - H ARG 74 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 4.06 A increased from 3.61 A): 3 out of 10 assignments used, quality = 1.00: QE MET 83 + H ARG 74 OK 97 100 100 97 3.3-4.3 2648/3.6=44...(12) HG2 ARG 70 + H ARG 74 OK 66 71 95 98 3.2-4.3 3659=68, 3.8/314=52...(8) HB3 ARG 74 + H ARG 74 OK 63 63 100 100 3.7-4.0 4.0=100 QD LYS 80 - H ARG 74 far 2 63 3 - 4.4-9.9 QB LEU 84 - H ARG 74 far 0 93 0 - 6.3-7.7 HG2 ARG 78 - H ARG 74 far 0 100 0 - 7.5-10.8 QB ARG 48 - H ARG 374 far 0 95 0 - 8.6-27.7 HB2 LEU 86 - H ARG 74 far 0 100 0 - 9.0-11.6 QD LYS 80 - H ARG 374 far 0 63 0 - 9.9-19.6 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 poor 17 56 30 - 2.7-4.1 HG3 ARG 70 - H ARG 74 far 0 90 0 - 4.9-6.0 HB3 ARG 78 - H ARG 74 far 0 90 0 - 7.6-9.8 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.0-8.9 Violated in 18 structures by 0.53 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 2.6-4.5 4.6=80, 1.8/1004=75...(9) ?HB3 LEU 73 + H ARG 74 OK 81 91 100 88 2.7-4.1 752/290=39, 235/3.6=37...(7) 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 2.7-4.1 1900/4.6=61...(10) QD2 LEU 68 - H ARG 74 far 0 73 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 5.12 A increased from 4.82 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 3.8-4.9 1790=99, 2.1/1929=79...(9) Violated in 0 structures by 0.00 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.8-4.5 1929=83, 3.1/1004=70...(11) ?HB3 LEU 73 + H ARG 74 OK 21 39 100 54 2.7-4.1 755/290=18, 1777/1001=16...(6) HB3 ARG 44 - H ARG 74 far 0 81 0 - 7.5-10.5 HB3 ARG 44 - H ARG 374 far 0 81 0 - 8.6-32.5 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 = 0.97: ?HB3 LEU 73 + H ARG 74 OK 85 97 100 88 2.7-4.1 2636/2647=31, 236/3.6=29...(7) QD1 LEU 84 + H ARG 74 OK 62 63 100 98 3.3-4.5 2683/2706=41...(14) HG LEU 73 + H ARG 74 OK 56 73 78 98 2.1-5.0 3.0/1004=57, 2.1/1929=52...(9) QD1 LEU 87 - H ARG 74 far 2 63 3 - 4.3-6.7 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.49: ?HB3 LEU 73 + H ARG 74 OK 49 100 100 49 2.7-4.1 8187/1001=37, 2681/2704=19 QG2 VAL 77 - H ARG 74 far 5 100 5 - 4.9-5.5 QG1 VAL 77 - H ARG 74 far 0 96 0 - 6.8-7.8 QD2 LEU 86 - H ARG 74 far 0 100 0 - 8.1-10.0 QG1 VAL 88 - H ARG 74 far 0 90 0 - 9.1-10.3 QD2 LEU 86 - H ARG 374 far 0 100 0 - 9.5-22.7 Violated in 0 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.96: HG2 GLU 76 + H GLU 76 OK 96 97 100 98 2.3-3.2 1.8/1011=71, 2737=69...(6) Violated in 0 structures by 0.00 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.96: QG2 VAL 77 + H GLU 76 OK 96 96 100 100 3.1-3.3 1741=82, 1737/294=68...(11) QG1 VAL 77 - H GLU 76 far 0 100 0 - 4.7-5.7 QD2 LEU 86 - H GLU 376 far 0 99 0 - 8.6-22.3 Violated in 0 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.50 A increased from 5.08 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 84 + H GLU 76 OK 96 99 98 100 4.9-5.8 3007/3.5=83, 2697/3.9=81...(6) QD1 LEU 87 - H GLU 76 far 0 99 0 - 7.8-9.3 QD2 LEU 45 - H GLU 376 far 0 89 0 - 7.9-30.7 Violated in 7 structures by 0.08 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: HB3 LYS 80 - H GLU 76 far 0 96 0 - 5.9-8.6 HG3 ARG 70 - H GLU 76 far 0 87 0 - 6.0-7.6 HB3 ARG 78 - H GLU 76 far 0 87 0 - 6.1-7.2 Violated in 20 structures by 0.80 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 4 assignments used, quality = 0.94: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.1-2.7 3.2=100 QG PRO 75 + H GLU 76 OK 58 76 100 77 3.2-3.6 2.2/310=39, 4.8=33...(6) QB GLN 82 - H GLU 76 far 0 97 0 - 8.2-9.3 HB2 GLU 81 - H GLU 376 far 0 100 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.32 A increased from 4.06 A): 1 out of 1 assignment used, quality = 0.99: HG3 GLU 76 + H GLU 76 OK 99 100 100 99 2.2-4.2 1.8/1005=82, 2741=79...(5) Violated in 0 structures by 0.00 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 2 out of 6 assignments used, quality = 0.85: HB3 ARG 74 + H GLU 76 OK 69 100 100 69 2.5-2.9 4.8/310=33, 4.0/305=31...(4) QE MET 83 + H GLU 76 OK 52 76 100 68 3.2-3.7 1643/3.5=41...(5) HG2 ARG 78 - H GLU 76 far 0 63 0 - 5.6-8.2 HG LEU 84 - H GLU 76 far 0 78 0 - 7.1-8.5 HB3 GLU 41 - H GLU 376 far 0 100 0 - 9.0-37.9 HG LEU 87 - H GLU 76 far 0 96 0 - 9.9-11.3 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 1 assignment used, quality = 0.00: HB2 LYS 80 - H GLU 76 far 0 100 0 - 6.4-8.4 Violated in 20 structures by 3.77 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.56: HG2 GLU 76 + H VAL 77 OK 56 57 100 99 2.3-2.8 2.5/1017=72...(6) 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 99 3.0-3.5 2.1/1737=75, 2774=72...(10) HB2 MET 83 - H VAL 77 far 0 83 0 - 6.2-7.2 Violated in 3 structures by 0.01 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.92 A increased from 3.69 A): 1 out of 4 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 100 100 100 100 3.5-3.8 3.9=97, 3.2/294=67...(6) QG PRO 75 - H VAL 77 far 0 98 0 - 5.1-5.5 QB GLN 82 - H VAL 77 far 0 100 0 - 7.0-8.3 QB ARG 70 - H VAL 77 far 0 89 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 1 out of 7 assignments used, quality = 0.58: QE MET 83 + H VAL 77 OK 58 71 100 82 2.5-3.5 1730/1737=47...(6) HG2 ARG 78 - H VAL 77 far 2 83 3 - 3.8-5.9 QD LYS 80 - H VAL 77 far 0 99 0 - 5.7-8.6 HG2 ARG 70 - H VAL 77 far 0 100 0 - 7.1-8.3 QB LEU 84 - H VAL 77 far 0 99 0 - 8.5-9.8 QD LYS 80 - H VAL 377 far 0 99 0 - 9.8-18.7 Violated in 0 structures by 0.00 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 5.03 A increased from 4.02 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 78 + H VAL 77 OK 100 100 100 100 4.6-5.1 1026/295=90...(5) HG3 ARG 70 - H VAL 77 far 0 100 0 - 8.3-9.5 Violated in 1 structures by 0.00 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 5.16 A increased from 4.59 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 1.8-4.9 2806/1026=84, 2835=80...(13) HE2 LYS 80 - H ARG 78 far 2 93 3 - 5.7-7.7 Violated in 1 structures by 0.00 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.34 A increased from 4.74 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 78 + H ARG 78 OK 100 100 100 100 2.5-5.5 2837=87, 3.9/1026=85...(12) Violated in 2 structures by 0.01 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 5.27 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.99: HG2 MET 83 + H ARG 78 OK 99 100 100 99 4.7-5.5 2946/4.1=72, 3.3/1025=67...(6) HB2 CYS 69 - H ARG 78 far 0 100 0 - 9.8-10.9 Violated in 1 structures by 0.01 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.91 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.96: HG2 GLU 76 + H ARG 78 OK 96 100 100 97 4.5-4.9 3.7/300=60, 2779/4.3=57...(5) HG2 GLU 81 - H ARG 78 far 0 68 0 - 8.5-11.5 Violated in 4 structures by 0.01 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 4.36 A increased from 3.67 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 77 + H ARG 78 OK 100 100 100 100 3.2-4.2 2759=99, 2.1/1738=85...(8) Violated in 0 structures by 0.00 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 2 out of 8 assignments used, quality = 0.75: QE MET 83 + H ARG 78 OK 66 71 100 93 2.1-3.0 1018/295=46...(14) HG2 ARG 78 + H ARG 78 OK 26 83 33 97 2.5-4.1 2.9/1026=48, 272/3.0=39...(12) QD LYS 80 - H ARG 78 far 0 99 0 - 5.4-7.7 QB LEU 84 - H ARG 78 far 0 99 0 - 7.8-9.0 HG2 ARG 70 - H ARG 78 far 0 100 0 - 8.2-8.8 HB2 LEU 86 - H ARG 78 far 0 90 0 - 9.7-11.5 QD LYS 80 - H ARG 378 far 0 99 0 - 10.0-19.6 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 = 0.99: HB3 ARG 78 + H ARG 78 OK 99 100 100 99 2.6-3.2 4.1=63, 1729/1738=40...(14) HB3 LYS 80 - H ARG 78 far 0 68 0 - 6.6-8.7 HG3 ARG 70 - H ARG 78 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 99 100 100 100 2.1-2.4 1738=84, 1737/295=57...(15) QG1 VAL 77 + H ARG 78 OK 23 96 25 98 2.4-4.2 2.1/1738=58, 4.3=46...(10) QD2 LEU 86 - H ARG 378 far 0 100 0 - 8.9-24.3 QD2 LEU 86 - H ARG 78 far 0 100 0 - 9.6-10.6 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 99 100 100 100 1.7-1.9 1737=88, 2.1/1016=49...(17) QG1 VAL 77 + H VAL 77 OK 80 96 85 98 3.2-3.7 2.1/1737=58, 2.1/1016=49...(11) QD2 LEU 86 - H VAL 377 far 0 100 0 - 9.7-24.0 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 1.9-3.7 3.9/1035=69, 1.8/1030=67...(10) HE2 LYS 80 - H SER 79 far 2 93 3 - 5.0-6.2 Violated in 0 structures by 0.00 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 5.13 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 3.3-4.9 1.8/1029=90, 3.9/1035=80...(9) Violated in 0 structures by 0.00 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.91 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.52: QG GLN 82 + H SER 79 OK 52 63 100 82 2.4-4.0 2934=48, 1056/322=44...(4) QB GLU 90 - H SER 379 far 0 100 0 - 9.3-25.5 Violated in 2 structures by 0.00 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 - 8.1-8.7 Violated in 20 structures by 5.03 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 80 - H SER 79 far 0 81 0 - 6.2-7.3 Violated in 20 structures by 3.32 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 4.10 A increased from 3.64 A): 2 out of 9 assignments used, quality = 1.00: HG2 ARG 78 + H SER 79 OK 99 99 100 100 3.5-4.3 2830=73, 2.9/1035=70...(7) QE MET 83 + H SER 79 OK 94 97 100 97 2.9-4.0 1645/1035=50...(12) QD LYS 80 - H SER 79 far 0 81 0 - 5.1-7.6 QB LEU 84 - H SER 79 far 0 99 0 - 6.5-7.6 HB2 LEU 86 - H SER 79 far 0 100 0 - 7.3-9.4 HB2 LEU 45 - H SER 379 far 0 99 0 - 8.9-36.3 QD LYS 80 - H SER 379 far 0 81 0 - 9.2-20.9 HG2 ARG 70 - H SER 79 far 0 87 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 97 1.8-3.3 3.0/328=58, 4.7=46...(9) HB3 LYS 80 - H SER 79 far 0 96 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 5.47 A increased from 4.86 A): 2 out of 5 assignments used, quality = 0.97: QG2 VAL 77 + H SER 79 OK 96 96 100 100 4.9-5.6 2766=94, 1729/1035=82...(8) QG1 VAL 77 + H SER 79 OK 24 100 25 98 4.7-7.1 2.1/2766=78, 4.3/321=72...(6) QD2 LEU 86 - H SER 379 far 0 99 0 - 7.4-23.8 QD2 LEU 86 - H SER 79 far 0 99 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 1.8-3.6 1.8/1039=83, 2895=64...(14) HE3 LYS 80 - H LYS 380 far 0 99 0 - 6.3-25.0 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 5 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-3.6 1.8/1037=75, 285/2.9=63...(15) HD2 ARG 78 - H LYS 80 far 2 87 3 - 4.3-7.9 HE2 LYS 80 - H LYS 380 far 0 100 0 - 7.6-23.9 HD2 ARG 66 - H LYS 80 far 0 99 0 - 8.7-12.3 HD2 ARG 66 - H LYS 380 far 0 99 0 - 8.8-22.6 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 12 assignments used, quality = 0.96: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.8-4.2 2.5/1039=60, 5.1=59...(12) QE MET 83 + H LYS 80 OK 35 87 45 91 4.1-5.3 1639/2.9=74, 1650=42...(5) QB LEU 84 - H LYS 80 far 5 100 5 - 4.6-5.8 HB2 LEU 45 - H LYS 380 far 0 100 0 - 5.0-33.0 QD LYS 80 - H LYS 380 far 0 93 0 - 5.8-20.4 HG2 ARG 78 - H LYS 80 far 0 95 0 - 5.9-8.5 HG2 ARG 70 - H LYS 80 far 0 97 0 - 7.2-8.8 HB2 LEU 86 - H LYS 380 far 0 98 0 - 7.3-22.2 HB2 LEU 86 - H LYS 80 far 0 98 0 - 8.5-11.6 QB LEU 84 - H LYS 380 far 0 100 0 - 9.5-18.3 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 4 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.9-4.5 5.1=81, ~283=58...(8) HG3 LYS 80 - H LYS 380 far 0 100 0 - 6.5-21.8 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 7 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.4-3.6 4.0=100 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.3-7.2 HG3 ARG 70 - H LYS 80 far 0 87 0 - 7.1-8.4 HB3 LYS 80 - H LYS 380 far 0 96 0 - 7.7-23.3 HB2 ARG 44 - H LYS 380 far 0 99 0 - 8.1-30.6 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 4 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 0 87 0 - 7.7-9.6 HB2 LYS 80 - H LYS 380 far 0 99 0 - 7.9-23.1 QB ARG 66 - H LYS 380 far 0 87 0 - 8.5-18.4 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 9 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 2.1-4.4 2.5/2896=75, 2894=63...(10) HD2 ARG 78 - H GLU 81 far 2 100 3 - 5.5-8.9 HE2 LYS 80 - H GLU 381 far 0 81 0 - 7.0-24.4 HD2 ARG 66 - H GLU 81 far 0 60 0 - 7.2-11.2 HD2 ARG 66 - H GLU 381 far 0 60 0 - 7.3-21.5 HD3 ARG 66 - H GLU 381 far 0 78 0 - 7.3-21.7 HD3 ARG 66 - H GLU 81 far 0 78 0 - 7.5-11.7 HB3 PHE 47 - H GLU 381 far 0 71 0 - 9.4-25.8 HB2 CYS 49 - H GLU 381 far 0 81 0 - 9.9-31.0 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 5.50 A increased from 4.55 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 81 OK 100 100 100 100 4.4-5.7 2861/3.6=80, 3025/337=67...(6) QD2 LEU 45 - H GLU 381 far 2 97 3 - 3.5-26.6 QD1 LEU 87 - H GLU 81 far 0 100 0 - 7.3-8.6 QD1 LEU 87 - H GLU 381 far 0 100 0 - 7.3-18.8 QD2 LEU 89 - H GLU 81 far 0 100 0 - 9.1-12.2 QD1 LEU 84 - H GLU 381 far 0 100 0 - 9.4-14.7 Violated in 2 structures by 0.01 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.92 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 2.5-5.0 3.0/1049=84, 3.0/1048=79...(5) HG3 LYS 80 - H GLU 381 far 0 99 0 - 6.6-22.1 Violated in 1 structures by 0.01 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 4.20 A increased from 3.74 A): 1 out of 8 assignments used, quality = 0.96: HB3 LYS 80 + H GLU 81 OK 96 96 100 100 2.3-4.4 1.8/1049=84, 4.7=74...(8) HB3 ARG 78 - H GLU 81 far 0 87 0 - 6.6-8.3 HB2 ARG 44 - H GLU 381 far 0 99 0 - 7.0-29.5 HB3 LYS 80 - H GLU 381 far 0 96 0 - 7.3-22.0 HG3 ARG 70 - H GLU 81 far 0 87 0 - 8.1-9.8 HG3 ARG 70 - H GLU 381 far 0 87 0 - 8.6-19.8 Violated in 3 structures by 0.01 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.89 A increased from 3.11 A): 1 out of 3 assignments used, quality = 0.81: HB2 LYS 80 + H GLU 81 OK 81 83 100 98 2.8-3.9 1.8/1048=67, 4.7=59...(7) HB2 LYS 80 - H GLU 381 far 0 83 0 - 7.6-22.0 HB3 GLU 113 - H GLU 81 far 0 71 0 - 9.9-13.2 Violated in 4 structures by 0.01 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.27 A increased from 3.08 A): 1 out of 10 assignments used, quality = 0.80: HB2 GLU 81 + H GLU 81 OK 80 87 100 92 2.3-3.3 3.7=67, 3.0/1051=45...(4) QB GLN 82 - H GLU 81 far 2 100 3 - 3.8-4.8 HB2 GLU 81 - H GLU 381 far 0 87 0 - 4.6-22.8 QG PRO 75 - H GLU 81 far 0 98 0 - 5.3-6.2 QB ARG 70 - H GLU 81 far 0 89 0 - 7.3-8.5 QG PRO 75 - H GLU 381 far 0 98 0 - 7.6-18.7 QB ARG 70 - H GLU 381 far 0 89 0 - 8.7-15.8 HB2 GLU 113 - H GLU 81 far 0 81 0 - 8.8-12.3 QB GLN 82 - H GLU 381 far 0 100 0 - 9.2-21.0 QB GLU 76 - H GLU 81 far 0 100 0 - 9.5-10.4 Violated in 1 structures by 0.00 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.79: HG3 GLU 81 + H GLU 81 OK 79 83 100 95 1.9-3.7 3.0/1050=61, 1.8/2912=59...(5) HB2 MET 83 - H GLU 81 far 0 83 0 - 5.1-7.3 HG3 GLU 81 - H GLU 381 far 0 83 0 - 5.7-25.2 HG3 GLU 41 - H GLU 381 far 0 99 0 - 7.6-32.4 HG3 GLU 113 - H GLU 81 far 0 73 0 - 8.6-14.6 HG3 GLU 113 - H GLU 381 far 0 73 0 - 9.9-18.4 Violated in 3 structures by 0.01 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.88: HG2 GLU 81 + H GLU 81 OK 85 99 88 98 2.0-4.4 1.8/1051=75, 2912=69...(4) QG GLN 82 + H GLU 81 OK 23 83 45 62 3.4-5.5 4.2/335=43, 4.5/336=29 HG2 GLU 81 - H GLU 381 far 0 99 0 - 4.4-25.1 QG GLN 82 - H GLU 381 far 0 83 0 - 7.5-22.9 Violated in 3 structures by 0.03 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.3-3.4 3.6=100 HA2 GLY 110 - H GLN 82 far 0 68 0 - 8.1-11.0 HA GLU 81 - H GLN 382 far 0 96 0 - 9.0-21.9 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.50 A increased from 5.09 A): 1 out of 4 assignments used, quality = 0.90: HE2 LYS 80 + H GLN 82 OK 90 95 100 95 4.4-5.5 2871/1060=69...(6) HD2 ARG 66 - H GLN 82 far 0 100 0 - 8.5-12.1 HD2 ARG 66 - H GLN 382 far 0 100 0 - 9.1-22.3 HE2 LYS 80 - H GLN 382 far 0 95 0 - 9.6-24.0 Violated in 2 structures by 0.00 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 4 assignments used, quality = 0.62: QG GLN 82 + H GLN 82 OK 62 81 98 78 2.2-3.7 4.2=46, 4.5/347=28...(4) QB GLU 90 - H GLN 382 far 0 100 0 - 5.7-23.2 QG GLN 82 - H GLN 382 far 0 81 0 - 9.7-24.5 HG2 GLU 113 - H GLN 82 far 0 100 0 - 10.0-14.5 Violated in 5 structures by 0.09 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 85 - H GLN 82 far 0 85 0 - 4.9-7.1 Violated in 20 structures by 3.17 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.96: HG3 GLU 81 + H GLN 82 OK 96 99 100 97 2.3-3.8 2914=77, 3.0/1062=56...(4) HB2 MET 83 - H GLN 82 far 2 99 3 - 4.1-5.8 HG3 GLU 81 - H GLN 382 far 0 99 0 - 8.0-24.1 HG3 GLU 113 - H GLN 82 far 0 100 0 - 9.0-15.1 Violated in 1 structures by 0.00 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 1 assignment used, quality = 0.00: QB ARG 46 - H GLN 382 far 0 87 0 - 9.6-26.0 Violated in 20 structures by 20.67 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 0 out of 6 assignments used, quality = 0.00: HB3 LYS 80 - H GLN 82 poor 19 96 25 80 4.4-5.9 1048/335=54...(4) HB3 ARG 78 - H GLN 82 far 0 87 0 - 5.4-7.1 HB3 LYS 80 - H GLN 382 far 0 96 0 - 8.6-24.1 HB2 ARG 44 - H GLN 382 far 0 99 0 - 9.1-30.7 HG3 ARG 70 - H GLN 82 far 0 87 0 - 9.4-11.2 Violated in 20 structures by 0.62 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.85 A increased from 4.31 A): 2 out of 6 assignments used, quality = 0.77: HB3 MET 83 + H GLN 82 OK 68 89 83 93 4.1-6.0 4.0/347=73, 2.9/2982=51...(4) HG2 LYS 80 + H GLN 82 OK 29 71 45 92 4.0-6.9 3.0/1060=77, 3.9/1054=48 QG ARG 46 - H GLN 382 far 0 100 0 - 8.1-28.0 HG2 LYS 80 - H GLN 382 far 0 71 0 - 8.2-22.9 QG ARG 48 - H GLN 382 far 0 60 0 - 9.4-25.9 Violated in 0 structures by 0.00 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.93 A increased from 3.50 A): 1 out of 6 assignments used, quality = 0.58: HB3 GLU 81 + H GLN 82 OK 58 60 100 97 3.3-3.9 4.4=71, 3.0/1058=60...(4) QG PRO 75 - H GLN 82 far 0 87 0 - 6.1-7.2 QB ARG 70 - H GLN 82 far 0 97 0 - 8.0-9.5 HB3 GLU 81 - H GLN 382 far 0 60 0 - 8.0-21.7 QG PRO 75 - H GLN 382 far 0 87 0 - 9.2-20.8 QB GLU 76 - H GLN 82 far 0 78 0 - 9.8-10.6 Violated in 2 structures by 0.00 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.8-4.0 3.5=100 HB3 LEU 62 - HE21 GLN 391 far 8 78 10 - 1.8-15.5 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 6.6-9.4 QG2 THR 56 - HE21 GLN 391 far 0 98 0 - 6.7-13.2 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 6.7-10.2 HG3 GLN 91 - HE21 GLN 391 far 0 95 0 - 9.4-21.6 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 1 out of 7 assignments used, quality = 0.95: QB ALA 95 + HE21 GLN 91 OK 95 99 100 96 3.2-4.4 1719/1.7=69, 2.1/416=47...(7) QG ARG 48 - HE21 GLN 91 far 10 100 10 - 3.5-6.2 QG ARG 66 - HE21 GLN 391 far 6 63 10 - 3.3-15.9 QB ALA 95 - HE21 GLN 391 far 0 99 0 - 6.7-12.5 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 7.7-10.9 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 8.2-10.7 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 8.5-11.0 Violated in 3 structures by 0.01 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-3.4 3.5=100 HG3 PRO 112 - HE21 GLN 391 far 5 98 5 - 3.1-16.4 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 7.5-12.2 HG LEU 84 - HE21 GLN 391 far 0 96 0 - 8.0-23.5 HG2 GLN 91 - HE21 GLN 391 far 0 99 0 - 8.2-19.9 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 9.5-11.3 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 4 assignments used, quality = 0.00: HD2 ARG 70 - H MET 83 far 0 87 0 - 7.7-11.9 HA LEU 73 - H MET 83 far 0 71 0 - 8.3-9.0 HD2 ARG 44 - H MET 383 far 0 65 0 - 8.7-31.3 QD ARG 74 - H MET 83 far 0 92 0 - 9.7-11.1 Violated in 20 structures by 2.82 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.97: HD2 ARG 78 + H MET 83 OK 97 100 100 97 2.0-4.9 2806/1077=67...(5) HE2 LYS 80 - H MET 83 far 2 93 3 - 4.2-7.0 HD2 ARG 66 - H MET 83 far 0 78 0 - 9.1-12.6 HD3 ARG 66 - H MET 83 far 0 60 0 - 9.9-13.3 Violated in 1 structures by 0.01 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.60 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.99: HG2 MET 83 + H MET 83 OK 99 100 100 99 2.8-3.8 2984=67, 1.8/2981=51...(12) HB2 CYS 69 - H MET 83 far 0 100 0 - 6.8-8.5 Violated in 1 structures by 0.01 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 - 8.1-9.9 Violated in 20 structures by 5.52 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.72 A increased from 3.31 A): 2 out of 10 assignments used, quality = 0.91: QE MET 83 + H MET 83 OK 87 87 100 100 3.3-3.8 1648=77, 3.3/1068=54...(15) QB LEU 84 + H MET 83 OK 29 100 30 98 4.2-4.8 1079/348=66, 2.3/1074=49...(8) HG2 ARG 78 - H MET 83 far 9 95 10 - 3.8-7.0 HB2 LEU 86 - H MET 83 far 2 98 3 - 4.3-6.9 QD LYS 80 - H MET 83 far 0 93 0 - 5.5-7.2 HB2 LEU 45 - H MET 383 far 0 100 0 - 7.1-34.0 QD LYS 80 - H MET 383 far 0 93 0 - 8.1-19.0 HG2 ARG 70 - H MET 83 far 0 97 0 - 8.6-9.7 QB ARG 48 - H MET 383 far 0 65 0 - 9.9-27.5 Violated in 0 structures by 0.00 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 5.50 A increased from 4.98 A): 1 out of 1 assignment used, quality = 0.89: QD2 LEU 73 + H MET 83 OK 89 93 95 100 4.0-6.1 1784/3.0=85, 2.1/1073=79...(12) Violated in 4 structures by 0.09 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.50 A increased from 5.16 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 73 + H MET 83 OK 97 99 98 100 3.7-5.9 2997/1074=88...(12) QD2 LEU 62 - H MET 83 far 0 96 0 - 9.6-11.8 Violated in 5 structures by 0.04 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.48 A increased from 4.21 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 84 + H MET 83 OK 99 99 100 100 3.6-4.6 3025/348=77...(12) QD1 LEU 87 - H MET 83 far 15 99 15 - 4.9-6.3 QD2 LEU 45 - H MET 383 far 0 100 0 - 6.3-28.7 QD2 LEU 89 - H MET 83 far 0 100 0 - 9.3-11.1 Violated in 2 structures by 0.01 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: Violated in 20 structures by 2.62 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 73 - H MET 83 far 0 93 0 - 5.8-7.0 Violated in 20 structures by 1.31 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 4.44 A increased from 3.95 A): 1 out of 3 assignments used, quality = 0.86: HB3 ARG 78 + H MET 83 OK 86 97 90 98 3.8-5.4 1645/1648=66...(5) HG3 ARG 70 - H MET 83 far 0 97 0 - 9.1-10.1 Violated in 5 structures by 0.20 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.93: HB2 MET 83 + H LEU 84 OK 93 95 100 99 2.4-2.9 2987=49, 3004/3025=47...(14) HG3 GLU 81 - H LEU 84 far 0 95 0 - 6.1-6.9 HG3 GLU 113 - H LEU 84 far 0 89 0 - 7.8-15.1 HB VAL 77 - H LEU 84 far 0 90 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 1 out of 11 assignments used, quality = 0.96: QB LEU 84 + H LEU 84 OK 96 99 100 97 2.1-2.7 3013=61, 2.3/3025=42...(15) QE MET 83 - H LEU 84 far 5 97 5 - 3.3-3.8 QD LYS 80 - H LEU 84 far 0 81 0 - 4.0-6.5 HB2 LEU 86 - H LEU 84 far 0 100 0 - 4.4-6.9 HG2 ARG 78 - H LEU 84 far 0 99 0 - 5.4-9.0 HB2 LEU 45 - H LEU 384 far 0 99 0 - 6.0-32.1 HG2 ARG 70 - H LEU 84 far 0 87 0 - 6.7-7.6 QD LYS 80 - H LEU 384 far 0 81 0 - 8.2-17.1 QB ARG 48 - H LEU 384 far 0 83 0 - 8.8-25.5 HB2 LEU 86 - H LEU 384 far 0 100 0 - 10.0-22.8 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 6 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.8-2.5 3025=99, 2.3/1079=75...(18) QD1 LEU 87 + H LEU 84 OK 72 100 75 96 3.3-4.9 3123/3.0=52, 3097=32...(16) QD2 LEU 45 - H LEU 384 far 0 97 0 - 6.3-27.1 QD1 LEU 65 - H LEU 84 far 0 95 0 - 8.6-9.7 QD2 LEU 89 - H LEU 84 far 0 100 0 - 8.6-10.3 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 2.5-4.2 2997/3025=95...(17) ?HB3 LEU 73 - H LEU 84 far 5 39 13 - 4.5-6.5 QD2 LEU 62 - H LEU 84 far 0 96 0 - 8.1-10.3 QD2 LEU 62 - H LEU 384 far 0 96 0 - 9.9-13.1 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 2.4-4.9 3067/3025=91...(18) Violated in 0 structures by 0.00 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 0 out of 3 assignments used, quality = 0.00: HB2 MET 83 - H GLU 85 far 0 65 0 - 4.8-5.7 HG3 GLU 81 - H GLU 85 far 0 65 0 - 5.7-6.7 HG3 GLU 81 - H GLU 385 far 0 65 0 - 9.8-21.2 Violated in 20 structures by 1.80 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 88 - H GLU 85 far 0 95 0 - 3.9-5.7 HB2 LEU 87 - H GLU 85 far 0 98 0 - 5.9-7.7 HB2 LEU 87 - H GLU 385 far 0 98 0 - 8.5-22.0 Violated in 20 structures by 1.17 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.57 A increased from 3.17 A): 1 out of 4 assignments used, quality = 0.73: HG2 GLU 85 + H GLU 85 OK 73 78 100 94 2.0-3.6 3040=48, 326/3.0=47...(7) HG2 GLU 81 - H GLU 85 far 0 100 0 - 5.1-6.9 HG2 GLU 81 - H GLU 385 far 0 100 0 - 8.3-21.4 HG2 GLU 114 - H GLU 85 far 0 78 0 - 9.3-12.8 Violated in 1 structures by 0.00 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 8 assignments used, quality = 0.00: HB2 GLU 81 - H GLU 85 far 0 97 0 - 4.9-5.7 QB GLN 82 - H GLU 85 far 0 100 0 - 5.0-5.9 QB ARG 70 - H GLU 85 far 0 73 0 - 6.5-7.6 QG PRO 75 - H GLU 85 far 0 90 0 - 6.5-7.7 HB2 GLU 113 - H GLU 85 far 0 93 0 - 7.0-10.1 HB2 GLU 81 - H GLU 385 far 0 97 0 - 7.7-19.0 HG LEU 93 - H GLU 85 far 0 99 0 - 9.6-14.3 HB2 GLU 113 - H GLU 385 far 0 93 0 - 9.8-16.9 Violated in 20 structures by 1.32 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 14 assignments used, quality = 0.90: QB LEU 84 + H GLU 85 OK 90 93 100 96 1.8-2.4 3012=58, 1079/354=51...(11) HB2 LEU 86 - H GLU 85 far 0 100 0 - 4.6-6.2 QD LYS 80 - H GLU 85 far 0 63 0 - 5.1-8.0 HB2 LEU 45 - H GLU 385 far 0 93 0 - 5.3-29.9 QE MET 83 - H GLU 85 far 0 100 0 - 5.8-6.4 QB ARG 48 - H GLU 385 far 0 95 0 - 6.3-23.9 HG2 ARG 78 - H GLU 85 far 0 100 0 - 7.7-11.4 QD LYS 80 - H GLU 385 far 0 63 0 - 7.8-18.2 HG2 ARG 70 - H GLU 85 far 0 71 0 - 8.5-9.7 HG3 PRO 109 - H GLU 85 far 0 81 0 - 9.7-11.8 HB2 LEU 86 - H GLU 385 far 0 100 0 - 9.8-21.8 HB3 GLU 41 - H GLU 385 far 0 68 0 - 9.8-31.9 HB2 LEU 62 - H GLU 85 far 0 89 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.19 A): 1 out of 6 assignments used, quality = 0.90: HB3 LEU 86 + H GLU 85 OK 90 96 100 94 4.4-5.2 1096/360=85, 1108/357=61 HB3 LEU 89 - H GLU 85 poor 7 99 38 20 5.1-6.9 8197/1090=13, 1120/368=5...(4) HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.3-8.5 HB3 LEU 62 - H GLU 85 far 0 96 0 - 8.2-10.5 HB3 LEU 89 - H GLU 385 far 0 99 0 - 8.6-19.2 Violated in 2 structures by 0.02 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 2.8-4.2 3151/3.0=81, 2.1/1090=55...(7) Violated in 0 structures by 0.00 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 5.50 A increased from 4.42 A): 1 out of 6 assignments used, quality = 0.90: QG1 VAL 88 + H GLU 85 OK 90 90 100 100 4.6-5.6 2.1/1089=93...(8) QD2 LEU 86 - H GLU 85 far 7 100 8 - 5.7-6.7 QD2 LEU 86 - H GLU 385 far 0 100 0 - 6.4-20.1 QG2 VAL 77 - H GLU 85 far 0 100 0 - 8.5-9.6 QG1 VAL 77 - H GLU 85 far 0 96 0 - 9.4-12.2 Violated in 1 structures by 0.00 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.18 A increased from 3.93 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 4.0-4.3 2.3/1087=89, 3024=87...(10) QD1 LEU 87 + H GLU 85 OK 78 100 83 95 3.8-5.7 3123/3.6=66, 1104/357=45...(6) QD2 LEU 45 - H GLU 385 far 0 97 0 - 4.9-25.4 QD2 LEU 89 - H GLU 85 far 0 100 0 - 6.1-8.2 QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.2-8.3 QD1 LEU 87 - H GLU 385 far 0 100 0 - 9.3-18.6 QD1 LEU 65 - H GLU 385 far 0 95 0 - 9.6-15.5 QD2 LEU 89 - H GLU 385 far 0 100 0 - 9.9-17.2 Violated in 1 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 14 99 25 57 4.3-6.6 3.9/362=38, 3001/3009=31 HB2 LEU 87 - H LEU 86 far 0 100 0 - 5.0-6.2 Violated in 20 structures by 0.75 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 5 assignments used, quality = 0.00: HB2 MET 83 - H LEU 86 far 0 95 0 - 4.8-5.3 HG3 GLU 81 - H LEU 86 far 0 95 0 - 6.8-8.8 HG3 GLU 113 - H LEU 86 far 0 89 0 - 7.3-13.6 HG3 GLU 81 - H LEU 386 far 0 95 0 - 8.2-20.3 HG3 GLU 113 - H LEU 386 far 0 89 0 - 9.2-15.6 Violated in 20 structures by 1.26 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 - 5.2-6.0 QB ARG 70 - H LEU 86 far 0 100 0 - 7.9-9.0 QG PRO 75 - H LEU 86 far 0 100 0 - 8.1-9.3 HG LEU 93 - H LEU 86 far 0 92 0 - 9.2-13.2 Violated in 20 structures by 1.53 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.47 A increased from 2.92 A): 2 out of 10 assignments used, quality = 0.92: HB2 LEU 86 + H LEU 86 OK 86 87 100 100 2.1-3.5 1.8/1096=67, 4.0=64...(15) HG LEU 86 + H LEU 86 OK 40 76 53 99 3.0-4.5 3075=73, 3.0/1096=51...(14) QB LEU 84 - H LEU 86 far 7 65 10 - 3.9-4.4 HG LEU 87 - H LEU 86 far 2 68 3 - 4.0-5.9 QE MET 83 - H LEU 86 far 0 98 0 - 6.1-6.4 HG2 ARG 78 - H LEU 86 far 0 93 0 - 7.6-10.8 QB ARG 48 - H LEU 386 far 0 100 0 - 7.8-25.5 HB2 LEU 45 - H LEU 386 far 0 65 0 - 8.0-31.7 QB LEU 84 - H LEU 386 far 0 65 0 - 9.2-16.9 QB ARG 48 - H LEU 86 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.95: HB3 LEU 86 + H LEU 86 OK 95 96 100 100 2.0-2.6 4.0=74, 1.8/3073=64...(14) HB3 LEU 89 - H LEU 86 far 0 99 0 - 4.5-5.8 HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.6-9.3 HB3 LEU 62 - H LEU 86 far 0 96 0 - 9.0-12.0 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 = 0.98: QD2 LEU 87 + H LEU 86 OK 98 99 100 100 2.5-3.9 1106/359=73...(10) HG LEU 65 - H LEU 86 far 0 92 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 4.31 A increased from 3.63 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 3.5-4.3 3077=100, 2.1/3075=89...(12) QG1 VAL 88 - H LEU 86 far 0 90 0 - 5.3-6.3 QG2 VAL 77 - H LEU 86 far 0 100 0 - 8.6-9.4 QD2 LEU 86 - H LEU 386 far 0 100 0 - 8.6-21.7 QG1 VAL 77 - H LEU 86 far 0 96 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 4.43 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 3.5-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.50 A increased from 5.17 A): 1 out of 4 assignments used, quality = 0.94: QD1 LEU 73 + H LEU 86 OK 94 99 95 100 4.0-6.1 2.1/1101=89...(10) QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.3-9.2 QD2 LEU 62 - H LEU 386 far 0 100 0 - 9.2-12.3 Violated in 13 structures by 0.23 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.90 A increased from 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 86 OK 100 100 100 100 4.0-4.9 1102/359=70, 3068/4.3=66...(15) Violated in 0 structures by 0.00 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 87 OK 100 100 100 100 3.3-3.9 1788=82, 3134/1106=70...(15) Violated in 0 structures by 0.00 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 5.40 A increased from 4.80 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + H LEU 87 OK 100 100 100 100 3.8-5.5 1927=95, 2.1/1102=94...(12) ?HB3 LEU 73 - H LEU 87 poor 20 39 50 - 5.4-6.6 QD2 LEU 62 - H LEU 87 far 0 100 0 - 6.9-9.3 HB3 ARG 44 - H LEU 87 far 0 93 0 - 8.0-11.3 QD2 LEU 62 - H LEU 387 far 0 100 0 - 8.1-12.1 Violated in 2 structures by 0.02 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.3-2.3 3096=75, 2.1/3091=62...(15) QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.6-5.3 QD1 LEU 65 - H LEU 87 far 0 83 0 - 5.9-7.5 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.3-7.6 QD1 LEU 84 - H LEU 387 far 0 99 0 - 8.5-17.5 QD2 LEU 45 - H LEU 387 far 0 100 0 - 8.8-26.9 QD2 LEU 45 - H LEU 87 far 0 100 0 - 9.9-12.6 Violated in 2 structures by 0.03 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 1 out of 8 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 2.1-3.7 3.1/1108=59, 3.1/3084=57...(10) QG1 VAL 88 - H LEU 87 far 0 76 0 - 4.9-5.6 QG1 VAL 88 - H LEU 387 far 0 76 0 - 8.7-14.8 QG2 VAL 77 - H LEU 87 far 0 100 0 - 8.9-9.6 QG1 VAL 77 - H LEU 87 far 0 85 0 - 9.4-12.1 QQG VAL 104 - H LEU 87 far 0 96 0 - 9.7-10.8 QD2 LEU 86 - H LEU 387 far 0 99 0 - 9.8-22.4 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 1.3-2.5 3091=97, 2.1/1104=74...(14) HG LEU 65 - H LEU 87 far 0 78 0 - 6.8-9.9 Violated in 0 structures by 0.00 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.75: QG2 VAL 88 + H LEU 87 OK 75 87 100 87 2.9-4.2 3161/364=61, 4.1/366=44...(5) QG2 VAL 88 - H LEU 387 far 0 87 0 - 8.5-15.8 Violated in 1 structures by 0.00 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.2-3.9 4.3=82, 1.8/3084=73...(10) HB3 LEU 89 - H LEU 87 far 3 100 3 - 4.6-5.9 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.0-7.6 HB3 LEU 62 - H LEU 87 far 0 85 0 - 8.4-11.7 HB3 LEU 62 - H LEU 387 far 0 85 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.65 A increased from 3.07 A): 3 out of 10 assignments used, quality = 0.97: HB2 LEU 86 + H LEU 87 OK 84 87 98 99 2.2-4.2 1.8/1108=62, 4.3=60...(10) HG LEU 87 + H LEU 87 OK 68 68 100 100 2.3-3.8 2.1/1104=72, 2.1/1106=67...(11) HG LEU 86 + H LEU 87 OK 41 76 55 99 1.8-4.8 2.1/1105=58, 3.0/1108=49...(13) QB LEU 84 - H LEU 87 far 0 65 0 - 4.4-5.1 QE MET 83 - H LEU 87 far 0 98 0 - 6.2-6.8 QB ARG 48 - H LEU 87 far 0 100 0 - 7.4-9.1 QB LEU 84 - H LEU 387 far 0 65 0 - 7.6-17.1 HG2 ARG 78 - H LEU 87 far 0 93 0 - 8.7-11.9 QB ARG 48 - H LEU 387 far 0 100 0 - 8.9-24.1 HB2 LEU 45 - H LEU 387 far 0 65 0 - 9.8-32.0 Violated in 0 structures by 0.00 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.58 A increased from 3.37 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 87 + H LEU 87 OK 99 100 100 100 2.7-3.5 3.9=77, 3.1/1104=55...(13) HB VAL 88 - H LEU 87 far 5 100 5 - 4.1-5.4 Violated in 0 structures by 0.00 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.0-2.2 2.9=98, 1177/431=24...(15) QG ARG 48 - H ALA 95 far 0 100 0 - 6.0-8.8 QB ALA 95 - H ALA 395 far 0 100 0 - 6.2-11.4 QG ARG 66 - H ALA 395 far 0 78 0 - 7.2-15.5 QG ARG 66 - H ALA 95 far 0 78 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 5.50 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 2.8-5.8 2.1/1113=94...(10) QD2 LEU 96 - H ALA 395 far 2 99 3 - 5.8-11.6 Violated in 4 structures by 0.03 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.72: QD1 LEU 96 + H ALA 95 OK 72 81 90 99 2.5-4.8 2.1/1112=54, 4.6/445=44...(13) QD1 LEU 96 - H ALA 395 far 0 81 0 - 7.1-13.8 Violated in 2 structures by 0.02 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.87: QB TYR 52 + H ALA 95 OK 87 100 88 100 3.9-4.6 1713/1111=89, ~246=61...(7) HB2 ASP 120 - H ALA 395 far 2 73 3 - 5.3-15.4 QB TYR 52 - H ALA 395 far 0 100 0 - 8.1-11.1 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; 4.72 A increased from 4.45 A): 1 out of 4 assignments used, quality = 0.75: HB3 CYS 69 + H VAL 88 OK 75 99 100 75 2.9-4.6 2557/1121=60...(3) HG2 PRO 112 - H VAL 88 far 4 78 5 - 4.7-6.2 HG2 PRO 112 - H VAL 388 far 0 78 0 - 8.0-15.0 HG2 GLN 59 - H VAL 388 far 0 96 0 - 9.8-14.7 Violated in 0 structures by 0.00 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 96 99 100 97 2.3-3.1 2.1/1121=59, 3.9=49...(10) HB2 LEU 87 + H VAL 88 OK 76 100 83 92 2.1-3.5 4.2=40, 3.1/1123=35...(10) Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 4.49 A increased from 3.78 A): 2 out of 9 assignments used, quality = 0.98: HG LEU 87 + H VAL 88 OK 96 96 100 100 3.8-4.6 2.1/1123=85, 2.1/3093=74...(9) HG LEU 86 + H VAL 88 OK 46 98 50 94 4.0-7.1 3075/362=57, 3076/369=52...(8) HG3 PRO 112 - H VAL 88 far 11 71 15 - 3.5-7.7 HG LEU 84 - H VAL 88 far 4 78 5 - 4.7-6.9 QB ARG 48 - H VAL 88 far 0 93 0 - 7.0-8.8 HG3 PRO 112 - H VAL 388 far 0 71 0 - 7.2-14.2 QE MET 83 - H VAL 88 far 0 76 0 - 7.3-7.8 QB ARG 48 - H VAL 388 far 0 93 0 - 7.6-22.7 HG LEU 84 - H VAL 388 far 0 78 0 - 9.4-18.7 Violated in 0 structures by 0.00 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 4.29 A increased from 3.82 A): 1 out of 5 assignments used, quality = 0.71: HB3 LEU 87 + H VAL 88 OK 71 71 100 100 3.4-4.2 4.2=100 HG LEU 89 - H VAL 88 far 0 89 0 - 5.5-7.6 QD LYS 80 - H VAL 388 far 0 65 0 - 6.6-17.8 QD LYS 80 - H VAL 88 far 0 65 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 5.11 A increased from 4.55 A): 3 out of 6 assignments used, quality = 1.00: HB3 LEU 89 + H VAL 88 OK 90 99 95 95 4.5-5.1 1131/401=84, 1146/405=63...(4) HB3 LEU 86 + H VAL 88 OK 86 100 90 96 4.4-6.2 1108/369=77, 3071/362=66...(5) HB3 LEU 65 + H VAL 88 OK 79 97 95 85 3.7-5.3 2364/4.0=70, ~3140=40...(4) HB3 LEU 62 - H VAL 88 far 0 71 0 - 6.3-9.6 HB3 LEU 62 - H VAL 388 far 0 71 0 - 8.4-15.1 Violated in 0 structures by 0.00 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 88 + H VAL 88 OK 99 100 100 100 1.6-2.6 3161=89, 676/3.0=54...(13) QG2 VAL 88 - H VAL 388 far 0 100 0 - 8.3-14.4 Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.94 A increased from 3.71 A): 2 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 3.5-3.8 2768=96, 2.1/1121=85...(17) QD2 LEU 86 + H VAL 88 OK 27 81 45 75 3.9-5.3 4.3/362=37, 3052/4.2=29...(5) QD1 LEU 93 - H VAL 88 far 0 73 0 - 7.4-8.8 QG1 VAL 88 - H VAL 388 far 0 100 0 - 8.2-13.2 QD2 LEU 86 - H VAL 388 far 0 81 0 - 9.2-21.0 QD1 LEU 118 - H VAL 88 far 0 81 0 - 9.7-11.3 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 7 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.3-4.0 3098=61, 2.1/3093=58...(16) QD1 LEU 65 - H VAL 88 far 9 95 10 - 4.0-5.6 QD1 LEU 84 - H VAL 88 far 2 100 3 - 4.5-5.4 QD2 LEU 89 - H VAL 88 far 0 100 0 - 6.0-6.9 QD2 LEU 45 - H VAL 388 far 0 97 0 - 8.7-25.3 QD1 LEU 84 - H VAL 388 far 0 100 0 - 9.2-16.5 Violated in 3 structures by 0.03 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.50 A increased from 5.13 A): 2 out of 5 assignments used, quality = 0.95: QD1 LEU 73 + H VAL 88 OK 92 100 93 100 4.3-6.1 3115/1123=76...(9) QD2 LEU 62 + H VAL 88 OK 30 100 30 100 5.2-7.3 8196/4.0=91, 2314/365=80...(6) QD2 LEU 62 - H VAL 388 far 0 100 0 - 7.0-10.2 HB3 ARG 44 - H VAL 88 far 0 93 0 - 8.0-11.9 Violated in 2 structures by 0.01 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.52 A increased from 4.02 A): 1 out of 6 assignments used, quality = 0.59: HG2 PRO 112 + H LEU 89 OK 59 60 100 98 3.4-4.5 2.3/470=59, 3811=54...(9) HB3 CYS 69 - H LEU 89 far 0 100 0 - 5.9-7.2 HG2 GLN 59 - H GLN 401 far 0 86 0 - 6.6-18.2 HG2 PRO 112 - H LEU 389 far 0 60 0 - 7.2-13.8 HG2 GLN 59 - H LEU 389 far 0 100 0 - 8.1-13.6 HG3 GLN 64 - H LEU 89 far 0 71 0 - 8.3-12.6 Violated in 7 structures by 0.08 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 1 out of 8 assignments used, quality = 0.72: HB VAL 88 + H LEU 89 OK 72 100 88 83 1.9-4.0 2.1/3166=39, 4.5=38...(5) QG GLU 99 - H GLN 101 far 0 75 0 - 3.9-5.1 HB2 LEU 87 - H LEU 89 far 0 100 0 - 4.8-6.0 QG GLU 125 - H GLN 101 far 0 68 0 - 6.2-14.4 QG GLU 125 - H GLN 401 far 0 68 0 - 8.6-24.7 QB GLN 107 - H GLN 101 far 0 58 0 - 9.1-11.7 QB GLN 107 - H LEU 89 far 0 73 0 - 9.6-13.1 QG GLU 99 - H GLN 401 far 0 75 0 - 9.8-18.8 Violated in 3 structures by 0.11 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.97: HB3 LEU 89 + H LEU 89 OK 97 99 100 98 2.0-2.9 4.0=68, 3.1/3196=43...(12) HB3 LEU 65 - H LEU 89 far 0 97 0 - 4.1-6.0 HB3 LEU 62 - H LEU 89 far 0 71 0 - 4.3-8.7 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.8-6.7 HB3 LEU 62 - H LEU 389 far 0 71 0 - 7.9-14.1 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 6 assignments used, quality = 0.27: QD1 LEU 65 + H LEU 89 OK 27 93 35 83 3.6-4.9 8282/4.1=40...(6) QD1 LEU 87 - H LEU 89 poor 19 63 60 50 3.7-6.0 4.7/366=28, 3098/401=23 QD1 LEU 84 - H LEU 89 far 0 63 0 - 6.5-7.4 QD1 LEU 65 - H LEU 389 far 0 93 0 - 9.2-13.8 HG LEU 73 - H LEU 89 far 0 73 0 - 9.5-10.9 Violated in 19 structures by 0.63 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.50 A increased from 5.10 A): 1 out of 6 assignments used, quality = 0.97: QD2 LEU 62 + H LEU 89 OK 97 100 98 100 3.7-5.8 2314=98, 8196/4.1=91...(13) QD2 LEU 62 - H LEU 389 far 0 100 0 - 6.3-9.4 QD1 LEU 73 - H LEU 89 far 0 100 0 - 6.7-8.1 QD2 LEU 62 - H GLN 101 far 0 86 0 - 8.8-13.5 QD2 LEU 62 - H GLN 401 far 0 86 0 - 9.4-16.4 Violated in 4 structures by 0.02 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 1 out of 13 assignments used, quality = 0.98: HB2 GLN 101 + H GLN 101 OK 98 99 100 98 2.2-2.6 1.8/1135=64, 3535=46...(19) HG3 GLN 101 - H GLN 101 far 0 97 0 - 4.4-4.6 QB GLU 99 - H GLN 101 far 0 87 0 - 4.5-4.9 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.3-5.8 HB3 PRO 58 - H GLN 101 far 0 97 0 - 5.7-7.9 HB2 GLU 125 - H GLN 101 far 0 100 0 - 6.1-15.7 HB3 PRO 58 - H GLN 401 far 0 97 0 - 7.7-19.3 HB2 GLU 125 - H GLN 401 far 0 100 0 - 7.9-26.5 HB3 PRO 97 - H GLN 401 far 0 60 0 - 8.0-19.2 QB PRO 75 - H LEU 89 far 0 56 0 - 9.5-11.0 QG PRO 126 - H GLN 101 far 0 100 0 - 9.5-16.9 QG PRO 126 - H GLN 401 far 0 100 0 - 9.8-26.3 HG LEU 68 - H LEU 89 far 0 58 0 - 10.0-12.1 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 17 assignments used, quality = 0.70: HB3 GLN 101 + H GLN 101 OK 70 71 100 98 2.5-2.9 1.8/1134=72, 4.0=48...(13) HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.7-6.4 HB2 LEU 65 - H LEU 89 far 0 46 0 - 4.7-6.6 QB ARG 123 - H GLN 101 far 0 100 0 - 5.2-9.1 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.4-6.5 HB VAL 104 - H GLN 101 far 0 97 0 - 5.4-6.9 HG LEU 93 - H LEU 89 far 0 64 0 - 5.8-9.6 HG LEU 93 - H GLN 101 far 0 81 0 - 6.5-9.8 QB ARG 123 - H GLN 401 far 0 100 0 - 7.5-18.2 HB2 PRO 109 - H LEU 89 far 0 75 0 - 8.1-9.7 QB ARG 70 - H LEU 89 far 0 87 0 - 8.5-9.6 QB GLN 82 - H LEU 89 far 0 60 0 - 9.0-9.8 HB3 GLU 60 - H GLN 401 far 0 60 0 - 9.1-14.5 HB2 GLU 53 - H GLN 101 far 0 100 0 - 9.1-12.4 HB3 GLU 60 - H LEU 389 far 0 46 0 - 9.4-17.2 HB3 PRO 98 - H GLN 401 far 0 95 0 - 9.6-25.1 QG PRO 75 - H LEU 89 far 0 81 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 1 out of 15 assignments used, quality = 0.98: HB ILE 100 + H GLN 101 OK 98 100 100 98 2.8-3.2 3494=59, 3.0/474=45...(11) HG3 PRO 112 - H LEU 89 far 13 86 15 - 1.6-5.7 HG2 ARG 103 - H GLN 101 far 0 90 0 - 4.6-7.1 HG2 GLN 91 - H LEU 89 far 0 64 0 - 5.6-7.5 HG2 ARG 123 - H GLN 101 far 0 100 0 - 5.9-10.6 HG LEU 87 - H LEU 89 far 0 84 0 - 6.1-7.4 HG LEU 86 - H LEU 89 far 0 81 0 - 6.1-7.5 HG LEU 84 - H LEU 89 far 0 87 0 - 7.0-8.6 HG3 PRO 112 - H LEU 389 far 0 86 0 - 7.1-13.4 HB3 ARG 124 - H GLN 401 far 0 87 0 - 7.4-24.6 HG2 ARG 123 - H GLN 401 far 0 100 0 - 8.1-21.0 HB3 GLU 53 - H GLN 101 far 0 68 0 - 8.4-12.3 HG2 GLN 91 - H LEU 389 far 0 64 0 - 9.1-20.0 HB ILE 100 - H GLN 401 far 0 100 0 - 9.3-21.1 HB3 ARG 124 - H GLN 101 far 0 87 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 8 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 99 100 100 100 2.0-3.1 2.9/1136=68, 3493=57...(12) HB2 LEU 96 + H GLN 101 OK 61 63 98 99 2.3-3.0 3.1/1140=45, 3.1/1141=35...(16) QB ALA 63 - H LEU 389 far 0 60 0 - 6.6-11.5 QG ARG 66 - H LEU 89 far 0 68 0 - 6.8-8.4 HB3 LEU 122 - H GLN 101 far 0 100 0 - 6.9-8.8 QG ARG 66 - H LEU 389 far 0 68 0 - 7.6-14.7 QB ALA 63 - H LEU 89 far 0 60 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.86: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 1.7-3.9 4.1=85, 2.1/1130=63...(9) QG1 VAL 119 + H GLN 101 OK 20 65 40 77 3.1-5.5 1610/4.3=46...(4) QG1 VAL 119 - H GLN 401 far 0 65 0 - 7.4-17.7 QG2 VAL 88 - H LEU 389 far 0 83 0 - 8.4-13.8 QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 3 out of 20 assignments used, quality = 0.90: QG1 VAL 88 + H LEU 89 OK 71 74 100 96 2.1-3.2 4.1=48, 2.1/1130=47...(13) HB3 LEU 96 + H GLN 101 OK 50 60 88 96 2.2-3.9 3.1/1140=32, ~3509=24...(19) QQG VAL 104 + H GLN 101 OK 31 85 38 96 3.6-4.0 3501/3.0=48, 1211/467=29...(14) QD1 ILE 100 - H GLN 101 far 10 97 10 - 3.5-4.4 QG2 ILE 100 - H GLN 101 far 0 98 0 - 4.1-4.2 QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.8-6.5 QD2 LEU 122 - H GLN 101 far 0 76 0 - 5.0-8.5 QD2 LEU 86 - H LEU 89 far 0 87 0 - 5.2-6.0 QG2 ILE 100 - H GLN 401 far 0 98 0 - 6.5-17.7 QD1 ILE 100 - H GLN 401 far 0 97 0 - 6.5-15.2 QQG VAL 104 - H LEU 89 far 0 68 0 - 7.2-8.6 QD2 LEU 118 - H GLN 401 far 0 73 0 - 7.5-22.8 QG1 VAL 88 - H LEU 389 far 0 74 0 - 7.6-12.1 QD2 LEU 118 - H GLN 101 far 0 73 0 - 8.5-10.4 QQG VAL 104 - H GLN 401 far 0 85 0 - 8.8-18.2 QD2 LEU 118 - H LEU 89 far 0 58 0 - 9.2-10.5 QD1 LEU 122 - H GLN 401 far 0 78 0 - 9.7-21.8 HB3 LEU 96 - H GLN 401 far 0 60 0 - 9.7-19.6 QD2 LEU 86 - H LEU 389 far 0 87 0 - 9.7-19.8 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 4 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 2.4-4.0 3358=81, 3331/3.0=77...(26) QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.6-9.9 QD1 LEU 96 - H GLN 401 far 0 100 0 - 9.0-17.0 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 3 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 2.1-5.1 2.1/1140=89, 3465/4.3=74...(24) QD2 LEU 96 - H GLN 401 far 0 92 0 - 7.0-14.5 QD2 LEU 96 - H LEU 89 far 0 75 0 - 8.9-11.8 Violated in 2 structures by 0.01 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 108 - H GLU 90 far 0 100 0 - 6.1-12.7 HA CYS 69 - H GLU 90 far 0 68 0 - 9.1-10.6 Violated in 20 structures by 3.41 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.93: QB GLU 90 + H GLU 90 OK 93 100 100 93 2.1-2.5 3.4=84, 1157/403=36...(4) HG2 GLU 113 - H GLU 390 far 0 99 0 - 5.7-15.5 QB GLU 90 - H GLU 390 far 0 100 0 - 7.7-22.3 HG2 GLU 113 - H GLU 90 far 0 99 0 - 8.9-12.8 QG GLN 82 - H GLU 390 far 0 63 0 - 9.1-24.4 HG2 GLN 59 - H GLU 390 far 0 60 0 - 9.3-14.8 HG3 GLN 59 - H GLU 390 far 0 73 0 - 9.4-15.7 HG3 GLN 64 - H GLU 90 far 0 98 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.88 A increased from 3.45 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 89 + H GLU 90 OK 99 100 100 99 2.1-4.0 4.3=74, 1.8/1146=73...(7) HG3 GLU 85 - H GLU 90 far 0 98 0 - 6.1-7.8 HG3 GLU 85 - H GLU 390 far 0 98 0 - 6.9-20.3 HG3 GLU 114 - H GLU 90 far 0 100 0 - 7.8-10.7 HG3 GLU 114 - H GLU 390 far 0 100 0 - 8.6-23.4 HB2 LEU 89 - H GLU 390 far 0 100 0 - 9.3-20.5 Violated in 3 structures by 0.02 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 4.18 A increased from 3.93 A): 1 out of 5 assignments used, quality = 0.94: HG LEU 89 + H GLU 90 OK 94 97 98 99 1.5-4.3 3.0/1144=67, 3.0/1146=65...(7) HG3 PRO 109 - H GLU 90 far 0 65 0 - 4.9-7.8 QD LYS 80 - H GLU 390 far 0 83 0 - 7.0-19.1 HB3 ARG 108 - H GLU 90 far 0 96 0 - 8.9-11.6 Violated in 2 structures by 0.01 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 8 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 2.1-3.0 4.3=79, 1.8/1144=77...(10) HB3 LEU 86 - H GLU 90 far 0 100 0 - 6.0-6.9 HB3 LEU 65 - H GLU 90 far 0 97 0 - 6.1-7.7 HB3 LEU 62 - H GLU 390 far 0 71 0 - 6.1-16.8 HB3 LEU 62 - H GLU 90 far 0 71 0 - 6.4-10.9 HB3 LEU 89 - H GLU 390 far 0 99 0 - 8.9-21.7 HB3 LEU 65 - H GLU 390 far 0 97 0 - 9.1-18.7 Violated in 0 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 2 90 3 - 4.4-5.1 QD1 LEU 65 - H GLU 90 far 2 63 3 - 4.3-6.3 QD1 LEU 65 - H GLU 390 far 0 63 0 - 8.0-15.2 Violated in 20 structures by 0.47 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 5.15 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.31: QD1 LEU 93 + H GLU 90 OK 31 89 100 35 3.9-5.1 ~3277=25, 3270/3186=12 HG LEU 65 - H GLU 90 far 2 68 3 - 5.7-9.1 QD1 LEU 118 - H GLU 90 far 0 83 0 - 6.1-8.0 Violated in 0 structures by 0.00 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 0 out of 7 assignments used, quality = 0.00: QD PHE 92 - H GLN 91 far 0 100 0 - 5.7-6.1 HE22 GLN 59 - H GLN 391 far 0 100 0 - 7.0-15.7 H PHE 50 - H GLN 91 far 0 81 0 - 7.1-9.5 H LEU 96 - H GLN 91 far 0 85 0 - 7.9-10.3 QD PHE 92 - H GLN 391 far 0 100 0 - 8.1-15.0 HZ PHE 92 - H GLN 91 far 0 73 0 - 9.8-10.2 H PHE 50 - H GLN 391 far 0 81 0 - 9.9-23.1 Violated in 20 structures by 0.85 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.86: HZ PHE 47 + H GLN 91 OK 86 87 100 99 3.1-4.1 85=73, 8203/1159=44...(12) H LEU 86 - H GLN 91 far 0 99 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 10 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 - 5.6-6.6 HA PRO 112 - H GLN 391 far 0 100 0 - 6.6-17.9 HB3 SER 111 - H GLN 391 far 0 97 0 - 7.1-20.7 HA GLN 59 - H GLN 391 far 0 65 0 - 7.7-14.1 HA GLN 105 - H GLN 91 far 0 98 0 - 8.4-10.3 HB3 SER 111 - H GLN 91 far 0 97 0 - 8.8-9.7 HA GLN 59 - H GLN 91 far 0 65 0 - 8.9-11.7 HA GLN 91 - H GLN 391 far 0 95 0 - 9.9-22.9 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 3 assignments used, quality = 0.00: HA LEU 86 - H GLN 91 far 0 93 0 - 6.2-7.1 HA GLU 67 - H GLN 391 far 0 99 0 - 9.7-18.8 HA GLU 60 - H GLN 391 far 0 85 0 - 9.9-13.1 Violated in 20 structures by 2.34 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 5.50 A increased from 4.71 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 65 + H GLN 91 OK 97 100 98 100 3.8-5.4 1171/413=77, 3217/3.1=76...(12) HG2 ARG 44 - H GLN 91 far 0 98 0 - 8.0-12.0 QD2 LEU 65 - H GLN 391 far 0 100 0 - 8.8-15.9 Violated in 0 structures by 0.00 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.31 A increased from 4.06 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 65 + H GLN 91 OK 99 99 100 100 2.8-4.8 2401/413=58, 3219/3.0=51...(11) QD2 LEU 89 + H GLN 91 OK 42 98 60 71 3.6-5.3 4.8/403=46, 3185/1158=38...(4) QD1 LEU 87 - H GLN 91 far 5 99 5 - 4.7-6.4 QD1 LEU 65 - H GLN 391 far 0 99 0 - 6.9-14.7 QD1 LEU 84 - H GLN 91 far 0 99 0 - 8.3-9.3 QD1 LEU 84 - H GLN 391 far 0 99 0 - 8.7-18.1 QD1 LEU 87 - H GLN 391 far 0 99 0 - 9.2-20.6 QD2 LEU 45 - H GLN 91 far 0 89 0 - 9.2-11.1 QD2 LEU 89 - H GLN 391 far 0 98 0 - 9.6-17.8 Violated in 0 structures by 0.00 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.74 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.91: HG3 GLN 91 + H GLN 91 OK 91 95 100 96 3.2-4.7 5.1=81, 295/85=48...(4) HB3 LEU 62 - H GLN 391 far 2 78 3 - 4.0-16.0 HB3 LEU 62 - H GLN 91 far 0 78 0 - 5.8-9.7 Violated in 0 structures by 0.00 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 89 - H GLN 91 far 0 100 0 - 4.0-6.3 HB2 LEU 62 - H GLN 391 far 0 73 0 - 5.2-15.1 HB2 LEU 62 - H GLN 91 far 0 73 0 - 6.4-10.2 HG3 PRO 109 - H GLN 91 far 0 83 0 - 6.8-9.3 QB LEU 84 - H GLN 391 far 0 65 0 - 7.0-17.7 QD LYS 80 - H GLN 391 far 0 95 0 - 7.5-20.3 QB LEU 84 - H GLN 91 far 0 65 0 - 7.6-8.4 Violated in 20 structures by 1.57 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 7 assignments used, quality = 0.86: QB GLU 90 + H GLN 91 OK 86 98 100 88 2.6-3.0 3.9=70, 1143/403=45, 1164/413=25 HG2 GLU 113 - H GLN 391 far 0 92 0 - 6.0-15.0 HB3 CYS 69 - H GLN 91 far 0 63 0 - 6.2-7.3 HG3 GLN 64 - H GLN 91 far 0 100 0 - 7.6-12.1 QB GLU 90 - H GLN 391 far 0 98 0 - 8.2-21.9 HG2 GLU 113 - H GLN 91 far 0 92 0 - 8.3-13.6 HG2 GLN 59 - H GLN 391 far 0 78 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.72 A increased from 4.20 A): 1 out of 6 assignments used, quality = 0.80: HB2 PHE 92 + H GLN 91 OK 80 95 100 84 4.2-4.5 4.1/413=69, 8286/1154=40 HD2 ARG 66 - H GLN 391 far 3 68 5 - 4.3-15.1 HA CYS 69 - H GLN 91 far 0 100 0 - 7.8-9.5 HD3 ARG 108 - H GLN 91 far 0 57 0 - 8.5-14.4 HD2 ARG 66 - H GLN 91 far 0 68 0 - 8.7-12.5 HB2 PHE 92 - H GLN 391 far 0 95 0 - 9.7-18.8 Violated in 0 structures by 0.00 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 4.72 A increased from 3.97 A): 1 out of 9 assignments used, quality = 0.98: QG1 VAL 88 + H GLN 91 OK 98 100 100 98 3.9-4.7 1169/413=64...(7) QD2 LEU 86 - H GLN 91 far 8 81 10 - 5.0-6.5 QG1 VAL 88 - H GLN 391 far 5 100 5 - 5.0-14.1 QD1 LEU 93 - H GLN 91 lone 0 73 83 1 3.8-5.4 QD1 LEU 118 - H GLN 91 far 0 81 0 - 7.3-9.2 HB3 LEU 96 - H GLN 91 far 0 98 0 - 8.2-12.9 QD2 LEU 118 - H GLN 91 far 0 100 0 - 9.6-11.4 QD2 LEU 118 - H GLN 391 far 0 100 0 - 9.8-19.2 Violated in 0 structures by 0.00 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 88 - H GLN 91 far 0 97 0 - 4.7-5.4 QG2 VAL 88 - H GLN 391 far 0 97 0 - 5.8-15.5 QG1 VAL 119 - H GLN 91 far 0 99 0 - 8.3-10.2 Violated in 20 structures by 1.20 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 5 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 391 far 7 68 10 - 1.3-16.3 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 6.1-10.8 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 6.9-10.5 QG2 THR 56 - HE22 GLN 391 far 0 100 0 - 7.5-13.6 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 2 out of 7 assignments used, quality = 0.99: QB ALA 95 + HE22 GLN 91 OK 99 99 100 100 3.2-4.6 1719=89, 1064/1.7=82...(5) QG ARG 48 + HE22 GLN 91 OK 29 100 38 77 3.7-6.3 3.4/1995=43, ~414=36, ~1996=36 QG ARG 66 - HE22 GLN 391 far 6 63 10 - 3.2-16.2 QB ALA 95 - HE22 GLN 391 far 0 99 0 - 6.3-13.2 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 7.6-11.9 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 8.1-11.1 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 8.7-10.9 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 6 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-3.5 3.5=100 HG3 PRO 112 - HE22 GLN 391 far 5 98 5 - 2.9-17.8 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 6.0-13.0 HG2 GLN 91 - HE22 GLN 391 far 0 99 0 - 9.0-21.1 HG LEU 84 - HE22 GLN 391 far 0 96 0 - 9.2-24.3 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 5.29 A increased from 4.98 A): 1 out of 10 assignments used, quality = 0.98: QB GLU 90 + H PHE 92 OK 98 100 100 98 4.7-5.1 1157/413=86, 1143/406=66...(4) HG2 GLU 113 - H PHE 392 far 2 99 3 - 5.1-14.1 HG3 GLN 64 - H PHE 92 far 2 98 3 - 5.8-10.5 HG2 GLN 59 - H PHE 392 far 0 60 0 - 6.0-11.6 HG3 GLN 59 - H PHE 392 far 0 73 0 - 6.2-12.1 QB GLU 90 - H PHE 392 far 0 100 0 - 7.7-20.1 HG2 GLU 113 - H PHE 92 far 0 99 0 - 8.0-12.4 HG3 GLN 59 - H PHE 92 far 0 73 0 - 9.2-12.5 HG3 GLN 64 - H PHE 392 far 0 98 0 - 9.3-16.4 HG2 GLN 59 - H PHE 92 far 0 60 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.50 A increased from 5.12 A): 1 out of 4 assignments used, quality = 0.96: HB VAL 88 + H PHE 92 OK 96 100 98 99 5.2-5.7 2.1/1169=96, 3.0/3158=71 HB2 LEU 87 - H PHE 92 far 5 100 5 - 5.8-7.4 HB VAL 88 - H PHE 392 far 0 100 0 - 8.2-17.4 QB GLN 107 - H PHE 92 far 0 73 0 - 9.3-13.2 Violated in 12 structures by 0.05 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 5.10 A increased from 4.29 A): 2 out of 9 assignments used, quality = 0.99: HB3 PRO 112 + H PHE 92 OK 93 98 98 97 2.5-5.1 2265/2317=69...(6) QB ALA 61 + H PHE 92 OK 88 99 90 99 3.6-5.7 1598/2401=72...(8) HB3 GLU 113 - H PHE 392 far 2 85 3 - 5.2-15.2 HB3 PRO 112 - H PHE 392 far 0 98 0 - 6.0-14.9 HG LEU 96 - H PHE 92 far 0 71 0 - 6.7-9.8 HB3 PRO 109 - H PHE 92 far 0 95 0 - 7.6-10.2 QB ALA 61 - H PHE 392 far 0 99 0 - 7.7-12.6 HB2 LYS 80 - H PHE 392 far 0 68 0 - 9.4-20.2 HB3 GLU 113 - H PHE 92 far 0 85 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 89 - H PHE 92 far 0 89 0 - 4.8-6.6 HB3 LEU 87 - H PHE 92 far 0 71 0 - 6.6-8.2 QD LYS 80 - H PHE 392 far 0 65 0 - 9.4-20.0 Violated in 20 structures by 1.69 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 5.17 A increased from 4.60 A): 3 out of 7 assignments used, quality = 0.99: HB3 LEU 89 + H PHE 92 OK 84 100 93 91 5.1-5.8 3.0/2935=70, 1146/406=56...(4) HB3 LEU 65 + H PHE 92 OK 84 90 93 100 3.8-5.0 3.1/2401=83, 3.1/1171=78...(10) HB3 LEU 62 + H PHE 92 OK 61 85 73 98 4.1-7.8 3.0/428=82, 3.1/2317=74...(5) HB3 LEU 62 - H PHE 392 far 4 85 5 - 3.9-14.4 HB3 LEU 89 - H PHE 392 far 0 100 0 - 8.6-19.8 HB3 LEU 65 - H PHE 392 far 0 90 0 - 8.9-16.4 HB3 LEU 86 - H PHE 92 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 3.5-3.9 2769=72, 8282/2401=57...(14) QD1 LEU 93 - H PHE 92 far 6 73 8 - 3.8-5.6 QG1 VAL 88 - H PHE 392 far 0 100 0 - 5.5-12.8 HB3 LEU 96 - H PHE 92 far 0 98 0 - 6.3-11.1 QD2 LEU 86 - H PHE 92 far 0 81 0 - 7.0-8.4 QD1 LEU 118 - H PHE 92 far 0 81 0 - 7.1-8.8 QD2 LEU 118 - H PHE 92 far 0 100 0 - 9.1-10.8 QD1 LEU 118 - H PHE 392 far 0 81 0 - 9.5-18.4 Violated in 0 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 65 + H PHE 92 OK 99 99 100 100 1.6-3.4 2401=71, 3230/3.0=61...(21) QD2 LEU 89 + H PHE 92 OK 25 76 40 82 3.4-5.2 3185/429=31, 3.9/2935=30...(10) QD1 LEU 87 - H PHE 92 far 0 81 0 - 5.7-8.0 QD1 LEU 65 - H PHE 392 far 0 99 0 - 7.0-13.0 QD1 LEU 84 - H PHE 92 far 0 81 0 - 8.9-10.0 QD2 LEU 89 - H PHE 392 far 0 76 0 - 9.1-16.2 QD1 LEU 84 - H PHE 392 far 0 81 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 65 + H PHE 92 OK 95 100 95 100 2.4-4.4 2.1/2401=81, 3229/3.0=66...(18) QD2 LEU 65 - H PHE 392 far 0 100 0 - 8.8-14.2 HG2 ARG 44 - H PHE 92 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 5.50 A increased from 4.88 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 62 + H PHE 92 OK 95 100 95 100 1.4-6.1 2317=98, 8196/1169=86...(16) QD2 LEU 62 - H PHE 392 far 15 100 15 - 3.3-10.2 QD1 LEU 73 - H PHE 92 far 0 99 0 - 8.4-11.0 Violated in 13 structures by 0.17 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - H LEU 93 far 15 100 15 - 1.2-7.6 QD2 LEU 62 - H LEU 393 far 12 100 13 - 3.9-11.7 Violated in 15 structures by 1.46 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.53: HG2 GLN 101 + H GLY 94 OK 53 73 93 78 4.0-4.7 3503/1181=40, 3.5/433=33...(6) HB VAL 88 - H GLY 394 far 0 65 0 - 7.3-20.6 HG3 GLU 60 - H GLY 94 far 0 100 0 - 8.4-11.6 HB VAL 88 - H GLY 94 far 0 65 0 - 8.5-10.1 HB2 LEU 87 - H GLY 94 far 0 76 0 - 8.9-10.5 HG3 GLU 60 - H GLY 394 far 0 100 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 11 assignments used, quality = 0.00: HB2 LEU 89 - H LEU 93 far 0 100 0 - 5.7-6.5 HG3 GLU 114 - H LEU 393 far 0 100 0 - 7.7-23.2 HB VAL 119 - H LEU 93 far 0 100 0 - 7.7-9.3 HG2 PRO 58 - H LEU 93 far 0 99 0 - 8.0-10.4 HG3 GLU 85 - H LEU 93 far 0 98 0 - 8.1-11.1 HB2 GLN 64 - H LEU 93 far 0 92 0 - 8.2-11.4 HG3 GLU 114 - H LEU 93 far 0 100 0 - 8.8-11.4 HG2 PRO 58 - H LEU 393 far 0 99 0 - 9.2-16.5 HG3 GLU 85 - H LEU 393 far 0 98 0 - 9.4-20.9 HB2 GLN 64 - H LEU 393 far 0 92 0 - 9.8-16.6 HB2 LEU 89 - H LEU 393 far 0 100 0 - 9.9-19.9 Violated in 20 structures by 0.91 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.87: HB2 LEU 93 + H GLY 94 OK 87 89 100 98 2.5-3.0 1.8/1178=57, 3280=49...(9) HB3 GLU 113 - H GLY 394 far 0 60 0 - 5.2-18.4 HB3 GLN 101 - H GLY 94 far 0 100 0 - 6.7-7.3 HB2 LEU 65 - H GLY 94 far 0 100 0 - 6.8-8.6 HB2 LEU 65 - H GLY 394 far 0 100 0 - 7.6-19.6 HB VAL 104 - H GLY 94 far 0 87 0 - 7.7-8.8 HG LEU 118 - H GLY 394 far 0 95 0 - 7.9-22.0 HG LEU 118 - H GLY 94 far 0 95 0 - 9.0-11.9 HB3 GLU 81 - H GLY 394 far 0 99 0 - 9.0-25.9 Violated in 0 structures by 0.00 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 3.7-4.4 2.9/431=83, 1725=69...(15) QG ARG 48 - H GLY 94 far 0 96 0 - 5.1-8.2 QG ARG 66 - H GLY 394 far 0 92 0 - 6.5-15.7 QB ALA 95 - H GLY 394 far 0 99 0 - 7.6-13.5 HG12 ILE 100 - H GLY 94 far 0 60 0 - 8.6-10.1 Violated in 4 structures by 0.01 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 4.20 A increased from 3.96 A): 1 out of 5 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 3.0-4.2 3283=91, 1.8/1176=90...(8) HB3 LEU 89 - H GLY 94 far 0 65 0 - 6.0-9.2 HB3 LEU 65 - H GLY 94 far 0 97 0 - 6.3-9.0 HB3 LEU 89 - H GLY 394 far 0 65 0 - 7.1-22.8 HB3 LEU 65 - H GLY 394 far 0 97 0 - 8.1-19.1 Violated in 1 structures by 0.00 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.69 A increased from 4.17 A): 1 out of 12 assignments used, quality = 0.89: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 3.9-4.7 4.6=100 HB3 LEU 96 - H GLY 94 far 10 100 10 - 4.5-8.2 QG1 VAL 88 - H GLY 394 far 10 97 10 - 4.4-15.1 QG1 VAL 88 - H GLY 94 far 0 97 0 - 6.4-7.5 QD1 LEU 118 - H GLY 94 far 0 93 0 - 6.7-8.9 QD1 LEU 118 - H GLY 394 far 0 93 0 - 7.1-20.0 QD2 LEU 118 - H GLY 394 far 0 100 0 - 7.8-19.8 QD2 LEU 86 - H GLY 94 far 0 63 0 - 8.6-10.5 QG2 ILE 100 - H GLY 94 far 0 87 0 - 8.8-9.9 QG2 ILE 100 - H GLY 394 far 0 87 0 - 8.8-16.2 QD2 LEU 118 - H GLY 94 far 0 100 0 - 9.1-11.3 QD1 LEU 93 - H GLY 394 far 0 89 0 - 10.0-20.0 Violated in 1 structures by 0.00 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.50 A increased from 4.24 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 4.0-4.5 4.6=96, 3.1/1176=77...(13) QD1 LEU 89 - H GLY 94 far 2 81 3 - 5.1-8.5 QD1 LEU 89 - H GLY 394 far 0 81 0 - 5.5-20.5 QD2 LEU 93 - H GLY 394 far 0 100 0 - 7.5-17.5 Violated in 0 structures by 0.00 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.17 A increased from 4.87 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 96 + H GLY 94 OK 89 99 90 100 3.6-5.1 3332/3.6=87...(14) QD1 LEU 96 - H GLY 394 far 0 99 0 - 8.3-15.8 Violated in 0 structures by 0.00 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 4 assignments used, quality = 0.00: HB3 ASP 120 - H LEU 396 far 2 95 3 - 3.9-18.0 HG2 GLN 64 - H LEU 96 far 0 99 0 - 7.7-12.1 HB3 ASP 120 - H LEU 96 far 0 95 0 - 9.6-13.4 HG2 GLN 64 - H LEU 396 far 0 99 0 - 9.7-14.6 Violated in 19 structures by 2.71 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 2 out of 9 assignments used, quality = 1.00: HG2 GLN 101 + H LEU 96 OK 100 100 100 100 2.8-4.7 3.0/1184=71...(12) HB2 PRO 58 + H LEU 96 OK 40 78 63 83 4.3-7.8 1.8/8254=62...(6) HB2 PRO 58 - H LEU 396 far 8 78 10 - 2.3-15.3 HG3 GLU 60 - H LEU 96 far 0 89 0 - 6.4-9.8 HG3 GLU 60 - H LEU 396 far 0 89 0 - 6.6-11.4 QG GLN 105 - H LEU 96 far 0 60 0 - 6.7-8.5 HG2 GLU 85 - H LEU 396 far 0 85 0 - 8.6-22.3 HG2 GLU 114 - H LEU 396 far 0 85 0 - 8.8-23.2 HB2 PRO 98 - H LEU 96 far 0 63 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 1 out of 11 assignments used, quality = 0.64: HB2 GLN 101 + H LEU 96 OK 64 65 100 98 3.3-4.4 3.0/462=50, 3.0/4101=44...(10) HG3 GLN 101 - H LEU 96 far 2 76 3 - 4.5-6.1 HB3 GLU 60 - H LEU 396 far 0 71 0 - 5.6-10.6 HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.0-7.1 HB2 GLU 113 - H LEU 396 far 0 95 0 - 6.2-19.8 QB GLU 54 - H LEU 96 far 0 96 0 - 6.9-9.9 HB3 PRO 97 - H LEU 396 far 0 100 0 - 7.6-17.1 HB3 GLU 60 - H LEU 96 far 0 71 0 - 7.7-10.8 QB GLU 99 - H LEU 96 far 0 90 0 - 8.2-9.1 HB2 GLN 101 - H LEU 396 far 0 65 0 - 9.9-18.4 QB GLU 54 - H LEU 396 far 0 96 0 - 9.9-14.3 Violated in 1 structures by 0.01 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.81 A increased from 3.38 A): 1 out of 8 assignments used, quality = 0.90: HG LEU 96 + H LEU 96 OK 90 100 90 100 1.5-3.9 2.1/1188=70, 2.1/1189=69...(10) QB ALA 61 - H LEU 96 poor 16 81 58 34 3.0-5.3 3310/3.6=26, 1746/1189=10 QB ALA 61 - H LEU 396 far 0 81 0 - 5.7-11.6 HG LEU 96 - H LEU 396 far 0 100 0 - 6.1-15.2 HB2 LEU 122 - H LEU 96 far 0 73 0 - 9.1-11.5 QB ARG 66 - H LEU 396 far 0 97 0 - 9.2-17.2 HB3 PRO 109 - H LEU 396 far 0 93 0 - 9.4-22.9 HB2 LEU 122 - H LEU 396 far 0 73 0 - 9.7-19.9 Violated in 1 structures by 0.01 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.62: HB2 LEU 96 + H LEU 96 OK 62 63 100 100 2.3-3.0 3.8=76, 1.8/1187=64...(14) HG12 ILE 100 - H LEU 96 far 0 100 0 - 5.2-5.8 QB ALA 63 - H LEU 396 far 0 76 0 - 7.1-11.0 HB2 LEU 96 - H LEU 396 far 0 63 0 - 7.9-16.7 HG12 ILE 100 - H LEU 396 far 0 100 0 - 8.7-16.5 QB ALA 63 - H LEU 96 far 0 76 0 - 9.2-11.2 QG ARG 66 - H LEU 396 far 0 85 0 - 9.3-16.6 Violated in 0 structures by 0.00 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 12 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 2.6-3.6 3.8=96, 1.8/1186=81...(14) QD1 ILE 100 - H LEU 96 far 2 73 3 - 4.1-5.6 QG2 ILE 100 - H LEU 96 far 0 100 0 - 5.9-7.3 QD1 ILE 100 - H LEU 396 far 0 73 0 - 6.0-12.0 QG2 ILE 100 - H LEU 396 far 0 100 0 - 6.0-14.4 QG1 VAL 88 - H LEU 396 far 0 100 0 - 6.2-15.1 HB3 LEU 96 - H LEU 396 far 0 90 0 - 6.8-16.2 QD1 LEU 118 - H LEU 396 far 0 63 0 - 7.0-18.9 QD1 LEU 118 - H LEU 96 far 0 63 0 - 7.0-10.4 QD2 LEU 118 - H LEU 396 far 0 97 0 - 7.6-19.0 QG1 VAL 88 - H LEU 96 far 0 100 0 - 8.6-10.4 QD2 LEU 118 - H LEU 96 far 0 97 0 - 9.1-11.7 Violated in 2 structures by 0.02 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 96 + H LEU 96 OK 87 100 88 100 1.4-3.9 2.1/1189=69, 3.1/1186=60...(18) QD1 LEU 96 - H LEU 396 far 0 100 0 - 5.4-13.7 Violated in 1 structures by 0.00 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 1.3-4.1 2.1/1188=70, 3.1/1186=61...(20) QD2 LEU 96 - H LEU 396 far 2 99 3 - 3.6-11.7 Violated in 2 structures by 0.02 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.62: HA PRO 97 + H GLU 99 OK 62 87 98 73 4.0-4.1 2.5/3444=41, 2.5/3445=39...(5) HA HIS 51 - H GLU 99 far 0 76 0 - 9.2-10.8 HA PRO 97 - H GLU 399 far 0 87 0 - 9.3-20.0 Violated in 0 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 10 assignments used, quality = 0.97: QB GLU 99 + H GLU 99 OK 97 98 100 99 2.2-3.0 3.3=97, 2.1/1192=49...(4) HB3 PRO 97 - H GLU 99 far 0 100 0 - 4.0-4.2 HB2 GLN 101 - H GLU 99 far 0 83 0 - 4.5-5.3 QB GLU 54 - H GLU 99 far 0 85 0 - 4.7-9.0 HB2 GLU 125 - H GLU 99 far 0 78 0 - 4.9-17.3 QB GLU 54 - H GLU 399 far 0 85 0 - 6.2-16.6 HG3 GLN 101 - H GLU 99 far 0 90 0 - 6.6-7.1 HB2 GLU 125 - H GLU 399 far 0 78 0 - 7.3-25.8 QB GLU 99 - H GLU 399 far 0 98 0 - 8.4-19.5 HB3 PRO 97 - H GLU 399 far 0 100 0 - 8.6-18.5 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 5 assignments used, quality = 0.67: QG GLU 99 + H GLU 99 OK 67 68 100 98 1.7-3.9 2.1/1191=85, 4.3=77...(4) HG2 GLN 101 - H GLU 99 far 0 97 0 - 6.5-7.4 QG GLU 99 - H GLU 399 far 0 68 0 - 7.5-18.5 HB2 PRO 58 - H GLU 399 far 0 60 0 - 8.0-21.4 HB2 PRO 58 - H GLU 99 far 0 60 0 - 9.4-11.9 Violated in 1 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 2 out of 13 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 98 98 100 100 5.1-5.6 1612/3.3=79, 4.0/224=78...(9) QD1 ILE 100 + H GLU 99 OK 96 97 100 99 4.3-5.0 3488/224=76, ~3474=56...(9) HB3 LEU 96 - H GLU 99 poor 19 60 70 45 4.9-6.1 1139/453=24, 4.7/465=20...(4) QD1 ILE 100 - H GLU 399 far 5 97 5 - 5.0-15.9 QG2 ILE 100 - H GLU 399 far 2 98 3 - 5.2-18.3 QD1 LEU 122 - H GLU 99 far 0 78 0 - 6.3-8.5 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.3-6.9 QD2 LEU 122 - H GLU 99 far 0 76 0 - 6.3-10.0 QD2 LEU 118 - H GLU 399 far 0 73 0 - 6.9-24.2 QD1 LEU 122 - H GLU 399 far 0 78 0 - 8.0-22.3 QQG VAL 104 - H GLU 399 far 0 85 0 - 8.0-19.2 QD2 LEU 122 - H GLU 399 far 0 76 0 - 8.5-23.3 HB3 LEU 96 - H GLU 399 far 0 60 0 - 8.8-20.5 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 9 assignments used, quality = 0.99: HG2 GLN 101 + HE21 GLN 101 OK 99 100 100 99 2.2-2.9 3.5=80, 3.0/1197=42...(14) HB2 PRO 58 - HE21 GLN 401 far 0 78 0 - 5.0-18.2 QG GLN 105 - HE21 GLN 101 far 0 60 0 - 5.2-6.9 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 6.4-9.3 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 6.8-9.3 HG2 GLU 114 - HE21 GLN 401 far 0 85 0 - 7.9-26.1 HG3 GLU 60 - HE21 GLN 401 far 0 89 0 - 8.5-14.6 HG3 GLU 60 - HE21 GLN 101 far 0 89 0 - 9.0-12.3 HG2 GLU 85 - HE21 GLN 401 far 0 85 0 - 9.8-25.1 Violated in 0 structures by 0.00 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 59 - HE21 GLN 401 far 2 100 3 - 5.0-15.6 QB GLU 90 - HE21 GLN 101 far 0 60 0 - 9.1-10.7 Violated in 20 structures by 3.70 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 8 assignments used, quality = 1.00: HB2 GLN 101 + HE21 GLN 101 OK 98 99 100 99 1.7-2.6 1.8/1197=61, 437/1194=56...(12) HG3 GLN 101 + HE21 GLN 101 OK 96 97 100 100 3.4-3.5 3.5=91, 1.8/1194=75...(12) HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 5.3-8.7 HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 5.7-7.7 HB3 PRO 58 - HE21 GLN 401 far 0 97 0 - 6.2-17.9 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 7.1-8.2 HB3 PRO 97 - HE21 GLN 401 far 0 60 0 - 9.6-19.0 HB2 GLU 125 - HE21 GLN 101 far 0 100 0 - 9.7-18.9 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 10 assignments used, quality = 0.86: HB3 GLN 101 + HE21 GLN 101 OK 86 87 100 99 2.0-3.7 3.0/1194=66, 4.5=61...(12) HG LEU 93 - HE21 GLN 101 far 3 63 5 - 4.2-7.4 HB VAL 104 - HE21 GLN 101 far 0 100 0 - 5.0-8.3 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 5.7-8.7 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 6.6-10.0 QB ARG 123 - HE21 GLN 401 far 0 100 0 - 8.1-16.4 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 8.7-12.0 HB VAL 104 - HE21 GLN 401 far 0 100 0 - 9.1-23.1 HB2 PRO 109 - HE21 GLN 401 far 0 78 0 - 9.4-26.2 HB2 GLU 53 - HE21 GLN 101 far 0 100 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.93: HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 1.6-3.2 4096/1194=61...(14) HG12 ILE 100 - HE21 GLN 101 far 2 85 3 - 4.9-5.7 QB ALA 63 - HE21 GLN 401 far 0 98 0 - 8.1-13.3 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 5.50 A increased from 4.96 A): 1 out of 5 assignments used, quality = 0.45: HB3 LEU 93 + HE21 GLN 101 OK 45 71 100 63 3.4-5.7 2.9/1865=38...(3) QB ALA 115 - HE21 GLN 401 far 5 97 5 - 5.9-18.9 QB ALA 115 - HE21 GLN 101 far 2 97 3 - 5.4-8.7 HG LEU 62 - HE21 GLN 401 far 0 100 0 - 6.2-18.8 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 6.7-13.2 Violated in 3 structures by 0.03 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.60 A increased from 4.33 A): 2 out of 14 assignments used, quality = 0.93: HB3 LEU 96 + HE21 GLN 101 OK 78 78 100 100 2.5-4.7 1.8/1198=84, 3.1/1201=59...(12) QQG VAL 104 + HE21 GLN 101 OK 68 68 100 99 2.6-4.9 4093/3.5=66, 3501/475=58...(9) QD1 ILE 100 - HE21 GLN 101 far 0 87 0 - 5.2-6.1 QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 5.7-7.2 QD2 LEU 118 - HE21 GLN 401 far 0 89 0 - 6.2-21.4 QG2 ILE 100 - HE21 GLN 401 far 0 100 0 - 6.4-16.3 QD1 ILE 100 - HE21 GLN 401 far 0 87 0 - 6.8-14.1 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 6.8-9.9 QQG VAL 104 - HE21 GLN 401 far 0 68 0 - 7.4-17.3 QG1 VAL 88 - HE21 GLN 401 far 0 98 0 - 7.4-17.4 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 8.5-11.2 QD1 LEU 122 - HE21 GLN 401 far 0 60 0 - 8.7-20.8 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 8.8-11.4 HB3 LEU 96 - HE21 GLN 401 far 0 78 0 - 9.2-18.8 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 2 assignments used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 1.8-4.1 3.1/1198=73...(19) QD1 LEU 96 - HE21 GLN 401 far 0 100 0 - 7.1-16.1 Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.50 A increased from 5.25 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 3.4-5.4 2.1/1201=90, 3.1/1198=86...(16) QD2 LEU 96 - HE21 GLN 401 far 2 92 3 - 5.6-13.6 Violated in 0 structures by 0.00 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.75 A increased from 3.53 A): 1 out of 11 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 3.5-3.8 3.5=100 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 4.5-7.2 HB2 PRO 58 - HE22 GLN 401 far 0 90 0 - 6.0-18.5 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 6.1-10.9 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 7.1-10.7 HG2 GLU 114 - HE22 GLN 401 far 0 95 0 - 7.3-26.5 HG2 GLU 60 - HE22 GLN 101 far 0 60 0 - 8.0-12.5 HG2 GLU 85 - HE22 GLN 401 far 0 95 0 - 8.5-25.8 HG3 GLU 60 - HE22 GLN 401 far 0 76 0 - 8.6-15.3 HG3 GLU 60 - HE22 GLN 101 far 0 76 0 - 8.9-12.4 HG2 GLU 60 - HE22 GLN 401 far 0 60 0 - 9.7-15.8 Violated in 3 structures by 0.00 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 4.0-4.1 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 94 95 100 100 3.3-4.1 437/3.5=58, 4.5=58...(12) HB2 GLU 113 - HE22 GLN 401 far 2 65 3 - 3.3-22.9 HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 6.4-9.1 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.2-9.4 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 8.5-11.5 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 10 assignments used, quality = 0.86: HB3 GLN 101 + HE22 GLN 101 OK 86 90 95 100 3.3-4.8 4.5=92, ~1194=53...(11) HB2 LEU 93 - HE22 GLN 101 far 12 100 13 - 3.1-6.3 HB3 GLU 113 - HE22 GLN 401 far 5 90 5 - 1.8-21.8 HG LEU 118 - HE22 GLN 401 far 0 100 0 - 5.7-24.1 HB3 PRO 112 - HE22 GLN 101 far 0 68 0 - 5.7-13.3 HB3 PRO 112 - HE22 GLN 401 far 0 68 0 - 6.8-20.9 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 7.3-13.1 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 8.0-11.8 HG LEU 122 - HE22 GLN 401 far 0 100 0 - 9.2-24.1 HG LEU 122 - HE22 GLN 101 far 0 100 0 - 9.8-14.1 Violated in 2 structures by 0.03 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.93 A increased from 4.64 A): 1 out of 7 assignments used, quality = 0.81: HB2 LEU 96 + HE22 GLN 101 OK 81 81 100 100 1.8-4.9 1198/1.7=90, 4096/3.5=74...(14) HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 6.5-7.1 QB ALA 63 - HE22 GLN 401 far 0 90 0 - 7.5-13.8 QG ARG 66 - HE22 GLN 401 far 0 68 0 - 9.5-19.2 HB3 LEU 122 - HE22 GLN 101 far 0 100 0 - 9.6-14.2 QB ALA 63 - HE22 GLN 101 far 0 90 0 - 9.7-13.4 HG12 ILE 100 - HE22 GLN 401 far 0 96 0 - 9.8-19.5 Violated in 1 structures by 0.01 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 - HE22 GLN 101 far 10 100 10 - 3.9-9.7 HG LEU 62 - HE22 GLN 101 far 7 99 8 - 5.3-14.3 QB ALA 115 - HE22 GLN 401 far 2 100 3 - 5.3-19.7 HG LEU 62 - HE22 GLN 401 far 0 99 0 - 6.3-19.3 Violated in 18 structures by 2.24 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 0 out of 12 assignments used, quality = 0.00: HB3 LEU 96 - HE22 GLN 101 far 16 90 18 - 1.9-6.3 QD1 LEU 118 - HE22 GLN 101 far 2 63 3 - 5.5-10.8 QD2 LEU 118 - HE22 GLN 401 far 0 97 0 - 5.6-21.6 QG2 ILE 100 - HE22 GLN 401 far 0 100 0 - 5.7-16.4 QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 6.2-8.6 QD1 ILE 100 - HE22 GLN 101 far 0 73 0 - 6.4-7.4 QD1 ILE 100 - HE22 GLN 401 far 0 73 0 - 6.6-14.4 QD1 LEU 118 - HE22 GLN 401 far 0 63 0 - 6.7-21.7 QG1 VAL 88 - HE22 GLN 401 far 0 100 0 - 7.1-17.9 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 7.6-11.1 QD2 LEU 118 - HE22 GLN 101 far 0 97 0 - 7.8-12.6 HB3 LEU 96 - HE22 GLN 401 far 0 90 0 - 9.0-19.4 Violated in 17 structures by 0.48 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 1.8-5.4 1201/1.7=89, 3503/3.5=81...(16) QD1 LEU 96 - HE22 GLN 401 far 0 99 0 - 7.6-16.6 Violated in 2 structures by 0.01 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.96: QB ALA 102 + H ALA 102 OK 96 97 100 99 2.0-2.2 2.9=97, 1794/230=36...(6) HB3 LEU 118 - H ALA 102 far 0 97 0 - 7.8-10.1 QB ALA 55 - H ALA 402 far 0 76 0 - 8.2-17.1 HB3 LEU 118 - H ALA 402 far 0 97 0 - 9.5-28.2 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.28 A increased from 4.03 A): 1 out of 10 assignments used, quality = 0.95: QQG VAL 104 + H ALA 102 OK 95 96 100 99 3.8-4.3 3501/3.6=69, 1586/3.0=56...(11) QG2 ILE 100 - H ALA 102 far 0 90 0 - 5.4-6.0 QD1 LEU 122 - H ALA 102 far 0 92 0 - 5.6-7.3 QD1 ILE 100 - H ALA 102 far 0 100 0 - 5.8-6.7 QD2 LEU 122 - H ALA 102 far 0 90 0 - 5.9-8.6 QG2 ILE 100 - H ALA 402 far 0 90 0 - 6.4-19.9 QD1 ILE 100 - H ALA 402 far 0 100 0 - 7.2-17.5 QQG VAL 104 - H ALA 402 far 0 96 0 - 8.6-20.2 QD1 LEU 122 - H ALA 402 far 0 92 0 - 8.7-24.2 QD2 LEU 122 - H ALA 402 far 0 90 0 - 9.9-25.0 Violated in 1 structures by 0.00 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.49 A increased from 5.17 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + H ALA 102 OK 93 93 100 100 4.3-5.6 3331/3.6=83...(8) QD1 LEU 96 - H ALA 402 far 0 93 0 - 9.3-19.3 Violated in 4 structures by 0.02 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.83 A increased from 3.23 A): 2 out of 10 assignments used, quality = 1.00: HB2 GLN 101 + H ALA 102 OK 100 100 100 100 3.4-3.8 1.8/1214=84, 3533=81...(9) HG3 GLN 101 + H ALA 102 OK 100 100 100 100 3.2-4.3 3.0/1214=64, 4104=55...(13) QB GLU 99 - H ALA 102 far 0 97 0 - 5.3-5.9 HB2 GLU 125 - H ALA 402 far 0 100 0 - 5.5-28.5 HB2 GLU 125 - H ALA 102 far 0 100 0 - 6.1-17.4 HB3 PRO 97 - H ALA 102 far 0 78 0 - 6.5-7.8 HB3 PRO 58 - H ALA 102 far 0 87 0 - 8.2-10.7 QG PRO 126 - H ALA 102 far 0 97 0 - 8.5-17.9 QG PRO 126 - H ALA 402 far 0 97 0 - 8.6-28.0 HB3 PRO 58 - H ALA 402 far 0 87 0 - 9.0-22.1 Violated in 0 structures by 0.00 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 11 assignments used, quality = 0.94: HB3 GLN 101 + H ALA 102 OK 94 97 100 97 2.0-2.5 3530=53, 1.8/3533=52...(10) HB3 ARG 103 - H ALA 102 far 0 73 0 - 4.6-6.5 HB3 GLU 125 - H ALA 102 far 0 100 0 - 5.7-15.9 HB3 GLU 125 - H ALA 402 far 0 100 0 - 6.3-27.4 HB3 GLU 113 - H ALA 402 far 0 78 0 - 6.3-26.0 HB VAL 104 - H ALA 102 far 0 71 0 - 6.5-7.3 HB2 LEU 93 - H ALA 102 far 0 97 0 - 6.6-8.8 HG LEU 122 - H ALA 102 far 0 99 0 - 8.2-10.3 HG LEU 118 - H ALA 102 far 0 99 0 - 8.2-11.8 HG LEU 118 - H ALA 402 far 0 99 0 - 8.3-28.0 HG LEU 122 - H ALA 402 far 0 99 0 - 9.6-28.2 Violated in 0 structures by 0.00 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.76 A increased from 3.35 A): 1 out of 6 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 1.7-3.8 2.1/1216=89, 3605=88...(12) HG2 GLN 101 - H GLN 105 far 0 89 0 - 4.4-5.9 HB2 PRO 98 - H GLN 105 far 0 99 0 - 7.9-10.5 HG2 GLU 114 - H GLN 405 far 0 100 0 - 9.1-29.6 HB2 PRO 58 - H GLN 105 far 0 100 0 - 9.2-10.8 HG2 GLU 114 - H GLN 105 far 0 100 0 - 9.4-13.3 Violated in 3 structures by 0.01 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 8 assignments used, quality = 0.94: QB GLN 105 + H GLN 105 OK 94 100 100 94 2.0-2.7 3.3=67, 2.1/1215=39...(8) HB2 LEU 118 - H GLN 105 far 0 76 0 - 5.3-7.1 HG2 PRO 109 - H GLN 105 far 0 99 0 - 5.5-9.6 QB GLU 114 - H GLN 405 far 0 90 0 - 7.9-26.0 HB3 PRO 58 - H GLN 105 far 0 76 0 - 8.6-11.0 QG PRO 126 - H GLN 105 far 0 57 0 - 8.8-18.8 QB GLU 114 - H GLN 105 far 0 90 0 - 8.9-11.5 HG3 PRO 98 - H GLN 105 far 0 100 0 - 9.8-12.3 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 7 assignments used, quality = 0.00: HG LEU 93 - H GLN 105 poor 14 99 23 63 3.5-7.3 ~3279=22, 2.1/3295=22...(6) HB2 ARG 103 - H GLN 105 far 0 99 0 - 4.5-5.9 HB2 GLU 113 - H GLN 405 far 0 93 0 - 6.7-25.5 HB2 PRO 109 - H GLN 105 far 0 96 0 - 7.3-10.1 HB3 PRO 98 - H GLN 105 far 0 93 0 - 7.6-10.5 QB ARG 123 - H GLN 105 far 0 60 0 - 8.3-12.6 QB GLU 54 - H GLN 105 far 0 92 0 - 10.0-15.3 Violated in 20 structures by 0.95 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.02 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 102 + H GLN 105 OK 96 97 100 100 4.6-5.0 2.1/513=93, 1794/495=76...(6) QB ALA 55 - H GLN 405 far 0 100 0 - 9.8-19.6 Violated in 0 structures by 0.00 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 6 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 100 1.8-2.3 3.5=79, 2.8/637=56...(13) QD1 LEU 122 - H GLN 105 far 0 99 0 - 3.9-6.3 QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.4-8.7 QG2 ILE 100 - H GLN 105 far 0 76 0 - 6.2-7.2 QD1 ILE 100 - H GLN 105 far 0 100 0 - 7.7-8.5 QG2 ILE 100 - H GLN 405 far 0 76 0 - 9.9-21.3 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 5.50 A increased from 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + H GLN 105 OK 99 99 100 100 4.7-5.4 3359=97, 3591/1219=97...(10) Violated in 0 structures by 0.00 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 2 out of 7 assignments used, quality = 0.96: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.4 2.3=100 HG2 GLN 101 + HE21 GLN 105 OK 62 97 95 67 1.8-4.0 1228/1.7=27, ~1229=22...(8) HG2 GLU 114 - HE21 GLN 405 far 0 99 0 - 6.6-28.9 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 7.5-9.5 HB2 PRO 58 - HE21 GLN 105 far 0 98 0 - 8.7-11.0 HG2 GLU 114 - HE21 GLN 105 far 0 99 0 - 9.3-14.5 HB2 PRO 58 - HE21 GLN 405 far 0 98 0 - 9.6-22.0 Violated in 0 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 2 out of 13 assignments used, quality = 0.98: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.8-3.9 4.0=100 HB2 GLN 101 + HE21 GLN 105 OK 35 63 73 77 4.0-5.5 3.0/1221=30, ~1229=25...(9) QB GLU 114 - HE21 GLN 405 far 0 60 0 - 5.9-25.4 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 6.1-10.1 HB2 PRO 112 - HE21 GLN 405 far 0 95 0 - 7.4-21.7 HB2 GLU 125 - HE21 GLN 405 far 0 68 0 - 7.5-28.9 HB3 PRO 58 - HE21 GLN 105 far 0 97 0 - 8.2-10.6 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 8.5-10.6 QB GLN 59 - HE21 GLN 405 far 0 71 0 - 8.8-18.0 HB2 PRO 112 - HE21 GLN 105 far 0 95 0 - 9.0-14.3 HG2 PRO 109 - HE21 GLN 405 far 0 81 0 - 9.4-28.3 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 9.7-12.7 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.50 A increased from 5.10 A): 1 out of 4 assignments used, quality = 0.87: QB ALA 102 + HE21 GLN 105 OK 87 87 100 100 4.6-5.7 2.1/496=91, ~4095=77...(7) QB ALA 115 - HE21 GLN 105 far 9 76 13 - 4.3-7.5 QB ALA 115 - HE21 GLN 405 far 0 76 0 - 7.6-21.4 QB ALA 55 - HE21 GLN 405 far 0 100 0 - 9.9-19.2 Violated in 5 structures by 0.02 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 10 assignments used, quality = 0.88: QD1 LEU 93 + HE21 GLN 105 OK 88 89 100 99 2.8-4.5 1230/1.7=70, 3599/2.3=63...(9) QD1 LEU 118 - HE21 GLN 105 far 0 93 0 - 5.2-7.9 HB3 LEU 96 - HE21 GLN 105 far 0 100 0 - 5.3-8.2 QD2 LEU 118 - HE21 GLN 405 far 0 100 0 - 6.1-24.2 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 6.7-8.6 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 7.6-10.2 QD1 LEU 118 - HE21 GLN 405 far 0 93 0 - 8.2-24.3 QG2 ILE 100 - HE21 GLN 405 far 0 87 0 - 8.3-20.3 QG1 VAL 88 - HE21 GLN 405 far 0 97 0 - 9.5-18.9 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 9.9-11.7 Violated in 3 structures by 0.02 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 6 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.4-3.1 3.7=100 HB2 LEU 118 - H GLY 106 far 0 60 0 - 6.0-8.4 HG2 PRO 109 - H GLY 106 far 0 93 0 - 6.6-9.8 QG PRO 126 - H GLY 106 far 0 73 0 - 7.8-18.5 QB GLU 114 - H GLY 406 far 0 78 0 - 8.2-27.7 QB GLU 114 - H GLY 106 far 0 78 0 - 9.0-11.9 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 4 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 1.9-4.7 4.7=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 6.5-8.6 HB2 PRO 98 - H GLY 106 far 0 78 0 - 8.1-12.0 HG2 GLU 114 - H GLY 406 far 0 95 0 - 9.6-31.5 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 8 assignments used, quality = 0.98: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.4-3.5 2.3=100 HG2 GLN 101 + HE22 GLN 105 OK 77 97 93 86 1.8-4.9 1.8/1229=39, 1221/1.7=35...(9) HG2 GLU 114 - HE22 GLN 405 far 0 99 0 - 5.9-27.5 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 6.8-10.4 HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 7.7-11.6 HG2 GLU 114 - HE22 GLN 105 far 0 99 0 - 8.6-15.1 HB2 PRO 58 - HE22 GLN 405 far 0 98 0 - 8.6-20.6 HG2 GLU 85 - HE22 GLN 405 far 0 99 0 - 9.4-25.1 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 7 assignments used, quality = 0.89: HG3 GLN 101 + HE22 GLN 105 OK 83 97 100 86 1.9-4.3 4100=43, 1.8/1228=41...(6) HB2 GLN 101 + HE22 GLN 105 OK 40 99 55 73 4.2-6.2 3.0/1228=33, 3.0/4100=28...(7) HB3 PRO 58 - HE22 GLN 105 far 0 97 0 - 7.2-11.5 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 8.0-11.5 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 8.9-11.4 HB2 GLU 125 - HE22 GLN 405 far 0 100 0 - 9.2-29.3 HB3 PRO 58 - HE22 GLN 405 far 0 97 0 - 9.7-20.7 Violated in 0 structures by 0.00 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 12 assignments used, quality = 0.89: QD1 LEU 93 + HE22 GLN 105 OK 89 89 100 100 1.9-4.1 1224/1.7=86, 3599/2.3=70...(10) QD1 LEU 118 - HE22 GLN 105 far 12 93 13 - 4.6-8.8 QD2 LEU 118 - HE22 GLN 405 far 2 100 3 - 4.8-23.1 HB3 LEU 96 - HE22 GLN 105 far 0 100 0 - 5.5-9.6 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 6.8-10.0 QD1 LEU 118 - HE22 GLN 405 far 0 93 0 - 6.9-23.1 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 6.9-11.2 QG1 VAL 88 - HE22 GLN 405 far 0 97 0 - 9.0-18.2 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 9.1-10.9 QG2 ILE 100 - HE22 GLN 405 far 0 87 0 - 9.2-19.4 QD2 LEU 86 - HE22 GLN 105 far 0 63 0 - 9.6-11.8 QD1 LEU 93 - HE22 GLN 405 far 0 89 0 - 9.9-23.0 Violated in 0 structures by 0.00 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.34 A increased from 5.03 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 2.1-5.3 2.1/1230=90, 1342/1.7=79...(12) QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 6.0-9.2 QD2 LEU 93 - HE22 GLN 405 far 0 100 0 - 8.0-20.5 QD1 LEU 89 - HE22 GLN 405 far 0 93 0 - 8.6-23.1 Violated in 0 structures by 0.00 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.99 A increased from 3.55 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + H GLN 107 OK 99 99 100 100 2.1-4.0 2.1/1233=88, 4.3=80...(9) Violated in 4 structures by 0.01 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.72: QB GLN 107 + H GLN 107 OK 72 73 100 98 2.2-3.2 3.3=95, 2.1/1232=45...(5) QG GLU 125 - H GLN 407 far 0 85 0 - 8.2-32.7 QG GLU 125 - H GLN 107 far 0 85 0 - 8.4-17.6 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: HG LEU 93 - H GLN 107 far 0 81 0 - 4.6-8.4 HB VAL 104 - H GLN 107 far 0 97 0 - 5.0-6.1 HB2 PRO 109 - H GLN 107 far 0 92 0 - 5.8-7.5 HB2 ARG 103 - H GLN 107 far 0 83 0 - 6.4-8.2 HB3 GLN 101 - H GLN 107 far 0 71 0 - 9.0-10.1 Violated in 20 structures by 1.79 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.61: QQG VAL 104 + H GLN 107 OK 61 68 100 89 3.4-4.0 2.3/528=63, 3.5/509=37...(8) QD1 LEU 122 - H GLN 107 far 0 60 0 - 4.7-7.1 QD2 LEU 118 - H GLN 107 far 0 89 0 - 5.3-6.5 QG2 ILE 100 - H GLN 107 far 0 100 0 - 8.5-9.5 QD2 LEU 86 - H GLN 107 far 0 99 0 - 9.9-13.2 Violated in 1 structures by 0.00 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.1-3.5 2.3=100 HG3 GLN 59 - HE21 GLN 107 far 0 89 0 - 9.7-16.7 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 4 assignments used, quality = 0.00: QG GLU 125 - HE21 GLN 107 far 0 68 0 - 7.0-15.0 QG GLU 99 - HE21 GLN 107 far 0 99 0 - 9.2-14.3 HB2 PRO 126 - HE21 GLN 107 far 0 87 0 - 9.3-20.7 HG3 GLU 60 - HE21 GLN 407 far 0 73 0 - 9.4-23.9 Violated in 20 structures by 5.68 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.48 A increased from 4.21 A): 1 out of 9 assignments used, quality = 0.91: HB VAL 104 + HE21 GLN 107 OK 91 97 95 99 3.5-5.4 3.0/489=65, 1243/1.7=62...(8) HB2 PRO 109 - HE21 GLN 107 far 11 92 13 - 2.1-7.0 HB2 ARG 103 - HE21 GLN 107 poor 5 83 25 24 4.2-8.8 3.0/507=12, 1243/1.7=7 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 5.2-9.2 HB3 PRO 98 - HE21 GLN 407 far 0 95 0 - 8.4-32.2 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 8.4-12.3 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 9.0-20.6 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 9.3-12.4 HB3 GLU 60 - HE21 GLN 407 far 0 60 0 - 9.5-22.2 Violated in 2 structures by 0.07 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.97: HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 100 1.9-4.3 3.1/3915=73, 3586/489=53...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 7.5-10.9 QB ALA 102 - HE21 GLN 407 far 0 97 0 - 9.2-28.2 QB ALA 55 - HE21 GLN 407 far 0 76 0 - 9.4-20.7 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 7 assignments used, quality = 0.94: QD2 LEU 118 + HE21 GLN 107 OK 82 89 93 100 1.7-4.4 3934/2.3=60, 3915=54...(14) QQG VAL 104 + HE21 GLN 107 OK 67 68 100 98 2.8-4.0 2.3/489=54, 1.9/1238=51...(14) QD1 LEU 122 - HE21 GLN 107 lone 7 60 83 15 1.7-6.0 452/489=7, 456/1238=5 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 6.2-9.2 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 8.5-11.3 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 9.3-12.2 QG1 VAL 88 - HE21 GLN 107 far 0 98 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 125 - HE22 GLN 107 far 0 68 0 - 5.8-14.2 HB2 PRO 126 - HE22 GLN 107 far 0 87 0 - 7.8-19.4 QG GLU 125 - HE22 GLN 407 far 0 68 0 - 9.3-31.7 QG GLU 99 - HE22 GLN 107 far 0 99 0 - 9.3-13.5 Violated in 20 structures by 4.81 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.6-3.5 2.3=100 QB GLU 90 - HE22 GLN 107 far 0 87 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.84 A increased from 4.55 A): 1 out of 9 assignments used, quality = 0.97: HB VAL 104 + HE22 GLN 107 OK 97 97 100 100 3.8-4.7 1238/1.7=83, 3.0/488=73...(10) HB2 PRO 109 - HE22 GLN 107 far 11 92 13 - 2.3-8.4 HB2 ARG 103 - HE22 GLN 107 lone 11 83 83 16 3.3-7.4 ~507=10, 1238/1.7=5, 3543/3579=2 HG LEU 93 - HE22 GLN 107 far 2 81 3 - 4.8-10.3 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 7.3-19.8 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.0-12.9 HB3 PRO 98 - HE22 GLN 407 far 0 95 0 - 8.6-32.0 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 9.0-10.9 HB3 GLU 60 - HE22 GLN 407 far 0 60 0 - 9.3-22.0 Violated in 0 structures by 0.00 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 4.09 A increased from 3.85 A): 2 out of 5 assignments used, quality = 0.75: QD1 LEU 118 + HE22 GLN 107 OK 61 63 98 99 1.7-4.3 2.1/3914=53, 3936/2.3=48...(12) QD2 LEU 118 + HE22 GLN 107 OK 36 97 38 100 2.4-5.0 3934/2.3=74, 3915/1.7=65...(10) QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 5.8-9.4 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 8.3-11.2 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 9.1-11.8 Violated in 2 structures by 0.01 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 1.8-3.8 4.3=100 QG GLN 105 - H ARG 108 far 7 71 10 - 5.0-9.1 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; 5.50 A increased from 4.89 A): 1 out of 5 assignments used, quality = 0.82: HG2 PRO 109 + H ARG 108 OK 82 83 100 99 4.6-5.7 2.3/501=98, ~1276=19...(4) HB2 LEU 118 - H ARG 108 poor 20 100 20 - 5.5-8.4 QB GLU 114 - H ARG 108 poor 11 96 30 37 5.6-7.9 3880/1251=21...(3) QG GLU 90 - H ARG 108 far 5 93 5 - 5.9-10.4 QB GLU 114 - H ARG 408 far 0 96 0 - 9.6-25.8 Violated in 2 structures by 0.04 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 118 - H ARG 108 far 0 93 0 - 5.5-8.1 HB2 LEU 93 - H ARG 108 far 0 97 0 - 7.0-11.2 HB3 GLU 113 - H ARG 408 far 0 100 0 - 7.6-24.8 HB3 ARG 103 - H ARG 108 far 0 100 0 - 8.2-11.2 HG LEU 122 - H ARG 108 far 0 93 0 - 8.6-11.4 Violated in 20 structures by 2.34 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.95: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.7-3.6 4.0=100 HG3 PRO 109 - H ARG 108 far 11 63 18 - 4.2-6.0 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 - 9.2-13.6 Violated in 20 structures by 7.53 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 118 + H ARG 108 OK 78 81 100 96 2.7-5.0 3935/4.0=60, 3940/501=58...(8) QD2 LEU 118 + H ARG 108 OK 77 100 80 96 3.9-5.6 3933/4.0=66, 3934/4.3=65...(7) QD1 LEU 93 - H ARG 108 far 13 73 18 - 3.2-7.2 QD2 LEU 86 - H ARG 108 far 0 81 0 - 9.0-12.8 QG2 ILE 100 - H ARG 108 far 0 97 0 - 9.6-12.0 QG1 VAL 88 - H ARG 108 far 0 100 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.35 A increased from 5.04 A): 1 out of 5 assignments used, quality = 0.94: HG2 GLU 114 + H GLY 110 OK 94 95 100 99 3.1-5.5 3868/537=74, 3867/3.6=69...(9) QG GLN 105 - H GLY 110 far 0 76 0 - 6.5-10.2 HG2 GLU 85 - H GLY 110 far 0 95 0 - 7.2-8.3 HG2 GLN 101 - H GLY 110 far 0 100 0 - 9.2-12.0 QG GLN 105 - H GLY 410 far 0 76 0 - 9.9-28.4 Violated in 1 structures by 0.00 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.87 A increased from 4.58 A): 2 out of 6 assignments used, quality = 0.67: HB2 LEU 89 + H GLY 110 OK 49 71 88 79 3.2-4.9 3.1/1258=44, ~3713=37...(5) HG3 GLU 114 + H GLY 110 OK 35 60 60 97 4.1-6.7 1.8/1252=68, 3863/537=36...(9) HG3 GLU 85 - H GLY 110 far 0 87 0 - 5.6-7.4 HG3 GLU 113 - H GLY 410 far 0 89 0 - 6.8-19.0 HG3 GLU 113 - H GLY 110 far 0 89 0 - 7.7-11.3 HG3 GLU 67 - H GLY 410 far 0 95 0 - 9.7-26.7 Violated in 0 structures by 0.00 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 10 assignments used, quality = 0.92: HG2 PRO 109 + H GLY 110 OK 89 99 100 90 1.7-3.7 2.3/1255=59, 1.8/1256=47...(8) QB GLU 114 + H GLY 110 OK 24 100 25 95 3.6-5.6 3857/537=49, 3856/3.6=43...(12) QG GLU 90 - H GLY 110 far 0 63 0 - 4.4-7.8 QB GLU 85 - H GLY 110 far 0 97 0 - 5.6-6.5 QB GLN 105 - H GLY 110 far 0 89 0 - 6.6-10.3 QG GLU 90 - H GLY 410 far 0 63 0 - 6.8-25.1 HB2 LEU 118 - H GLY 110 far 0 98 0 - 7.4-8.8 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.6-9.0 QB GLU 67 - H GLY 410 far 0 97 0 - 8.9-22.3 QB GLN 59 - H GLY 110 far 0 100 0 - 9.5-14.8 Violated in 0 structures by 0.00 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 9 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 1.8-3.4 4.1=100 HG LEU 118 - H GLY 110 far 0 81 0 - 6.1-7.7 HB3 GLU 113 - H GLY 410 far 0 100 0 - 6.5-19.8 HB2 LEU 93 - H GLY 110 far 0 89 0 - 6.9-9.5 HB3 GLU 113 - H GLY 110 far 0 100 0 - 7.1-10.2 HB3 GLU 81 - H GLY 110 far 0 68 0 - 7.5-12.3 HB3 PRO 112 - H GLY 110 far 0 100 0 - 7.8-8.4 QB ALA 61 - H GLY 110 far 0 83 0 - 9.4-11.6 HB2 LEU 93 - H GLY 410 far 0 89 0 - 9.9-26.7 Violated in 0 structures by 0.00 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 1 out of 6 assignments used, quality = 0.80: HG3 PRO 109 + H GLY 110 OK 80 81 100 100 1.7-3.9 2.3/1255=87, 1.8/1254=77...(12) HB2 ARG 108 - H GLY 110 far 5 99 5 - 4.8-7.1 HB2 LEU 86 - H GLY 110 far 0 100 0 - 7.7-9.5 QB ARG 48 - H GLY 410 far 0 95 0 - 8.0-24.5 HB2 LEU 62 - H GLY 110 far 0 89 0 - 9.0-13.8 QB LEU 84 - H GLY 110 far 0 93 0 - 9.4-10.6 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 6 assignments used, quality = 0.92: QD1 LEU 118 + H GLY 110 OK 76 81 98 97 4.2-5.0 3924/3.6=62, 3689/4.1=35...(10) QD2 LEU 118 + H GLY 110 OK 45 100 48 94 5.1-6.5 3689/4.1=51, 3685/4.1=42...(9) QD1 LEU 93 + H GLY 110 OK 42 73 98 59 3.3-5.7 3270/1256=32...(4) QD2 LEU 86 - H GLY 110 far 2 81 3 - 5.8-8.3 QG1 VAL 88 - H GLY 110 far 0 100 0 - 6.7-8.0 QD1 LEU 93 - H GLY 410 far 0 73 0 - 9.8-22.8 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 89 + H GLY 110 OK 98 99 100 99 1.6-3.1 3194/537=71, 3713/3.0=68...(7) QD2 LEU 93 + H GLY 110 OK 47 97 85 57 3.9-5.8 3266/1256=32...(5) Violated in 0 structures by 0.00 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.45 A increased from 4.18 A): 1 out of 8 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 2.5-4.7 3868=91, 2.5/3857=77...(9) HG2 GLU 85 - H SER 111 far 0 100 0 - 5.2-6.3 HG2 GLU 81 - H SER 111 far 0 68 0 - 7.9-12.7 QG GLN 105 - H SER 411 far 0 98 0 - 8.2-27.1 QG GLN 105 - H SER 111 far 0 98 0 - 8.3-11.6 HG2 GLU 67 - H SER 411 far 0 89 0 - 8.3-24.3 HG2 GLN 101 - H SER 411 far 0 89 0 - 9.5-26.4 HG2 GLN 101 - H SER 111 far 0 89 0 - 9.5-12.8 Violated in 4 structures by 0.02 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 13 assignments used, quality = 0.72: QB GLU 114 + H SER 111 OK 63 100 68 94 2.6-4.1 3857=46, 2.5/1259=31...(15) HG2 PRO 109 + H SER 111 OK 22 99 25 90 2.2-4.7 2.3/1261=43, 1.8/1262=32...(10) QB GLU 85 - H SER 111 far 0 97 0 - 4.5-5.2 QG GLU 90 - H SER 411 far 0 63 0 - 5.2-23.4 QG GLU 90 - H SER 111 far 0 63 0 - 5.6-8.7 QB GLU 67 - H SER 411 far 0 97 0 - 6.6-20.7 HB2 PRO 112 - H SER 111 far 0 93 0 - 7.0-7.2 HB2 LEU 118 - H SER 111 far 0 98 0 - 7.8-9.4 QB GLN 59 - H SER 111 far 0 100 0 - 8.0-13.4 QB GLN 105 - H SER 111 far 0 89 0 - 8.1-11.8 QB GLN 105 - H SER 411 far 0 89 0 - 8.7-27.4 QB GLN 59 - H SER 411 far 0 100 0 - 9.2-14.6 HB3 GLN 64 - H SER 411 far 0 60 0 - 9.5-22.7 Violated in 12 structures by 0.12 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 6 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-2.8 2.3/1262=53, 2.3/553=51...(16) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.4-6.7 QB ARG 66 - H SER 111 far 0 71 0 - 6.9-11.1 QB ARG 66 - H SER 411 far 0 71 0 - 8.2-17.8 QB ALA 61 - H SER 111 far 0 99 0 - 9.0-11.0 HB2 LYS 80 - H SER 111 far 0 95 0 - 9.8-14.9 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 7 assignments used, quality = 0.80: HG3 PRO 109 + H SER 111 OK 80 81 100 100 2.5-4.4 2.3/1261=84, 2.3/3702=62...(13) QB ARG 48 - H SER 411 far 0 95 0 - 6.0-22.7 HB2 ARG 108 - H SER 111 far 0 99 0 - 6.9-9.0 QB LEU 84 - H SER 111 far 0 93 0 - 7.3-9.3 HB2 LEU 86 - H SER 111 far 0 100 0 - 7.7-9.3 HB2 LEU 62 - H SER 111 far 0 89 0 - 7.8-12.3 HB2 LEU 62 - H SER 411 far 0 89 0 - 9.2-16.7 Violated in 1 structures by 0.00 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.89: QB ALA 115 + H SER 111 OK 89 90 100 99 2.8-4.2 1284/542=70...(12) HG LEU 62 - H SER 111 far 0 63 0 - 6.9-10.8 HG LEU 62 - H SER 411 far 0 63 0 - 9.6-15.4 Violated in 2 structures by 0.01 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.77: QD1 LEU 89 + H SER 111 OK 77 81 98 98 1.5-3.7 3737/3.0=55, 3194=53...(10) QD2 LEU 93 - H SER 111 far 5 100 5 - 4.2-6.1 QD1 LEU 89 - H SER 411 far 0 81 0 - 8.6-19.4 QD2 LEU 93 - H SER 411 far 0 100 0 - 9.5-19.1 Violated in 1 structures by 0.00 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 5.50 A increased from 4.62 A): 2 out of 7 assignments used, quality = 0.94: QD1 LEU 118 + H SER 111 OK 87 93 95 98 4.7-5.6 3924/553=57, 3922/566=42...(12) QD2 LEU 118 + H SER 111 OK 52 100 53 99 5.5-6.5 3880/3857=50...(12) QD1 LEU 93 - H SER 111 poor 18 89 20 - 4.5-6.9 QG1 VAL 88 - H SER 111 poor 16 97 25 65 5.7-6.8 3033/3041=52, 8202/4.8=26 QD2 LEU 86 - H SER 111 far 0 63 0 - 6.4-8.6 QD1 LEU 93 - H SER 411 far 0 89 0 - 8.1-21.4 QD2 LEU 86 - H SER 411 far 0 63 0 - 9.9-21.7 Violated in 0 structures by 0.00 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 4.76 A increased from 3.81 A): 1 out of 9 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 1.7-4.7 4.9=91, 3.0/1268=91...(12) QB GLU 90 - H GLU 413 far 5 98 5 - 5.1-17.5 HG3 GLN 64 - H GLU 413 far 0 100 0 - 5.4-17.5 HG2 GLN 59 - H GLU 413 far 0 78 0 - 5.8-15.1 HG2 GLN 59 - H GLU 113 far 0 78 0 - 5.8-11.0 HG2 GLU 113 - H GLU 413 far 0 92 0 - 6.6-13.7 QB GLU 90 - H GLU 113 far 0 98 0 - 8.6-9.9 HB3 CYS 69 - H GLU 113 far 0 63 0 - 9.6-12.6 HG3 GLN 64 - H GLU 113 far 0 100 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 4.31 A increased from 3.63 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 1.7-4.5 3820=93, 3.0/1268=81...(11) HG3 GLU 67 - H GLU 413 far 3 65 5 - 4.6-20.4 HG3 GLU 113 - H GLU 413 far 0 100 0 - 6.6-14.1 HG3 GLU 81 - H GLU 113 far 0 99 0 - 9.3-11.6 Violated in 5 structures by 0.04 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 8 assignments used, quality = 0.63: HB2 GLU 113 + H GLU 113 OK 63 65 100 97 2.1-2.9 1.8/3827=53, 4.0=49...(10) HG3 GLN 101 - H GLU 413 far 0 98 0 - 6.1-24.2 HG LEU 68 - H GLU 413 far 0 100 0 - 7.3-19.1 HB2 GLN 101 - H GLU 413 far 0 95 0 - 7.9-22.7 HB2 GLU 113 - H GLU 413 far 0 65 0 - 9.2-14.4 HB3 PRO 97 - H GLU 413 far 0 98 0 - 9.2-24.4 HG3 GLN 101 - H GLU 113 far 0 98 0 - 9.9-15.7 HG LEU 68 - H GLU 113 far 0 100 0 - 10.0-17.1 Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.70 A increased from 3.12 A): 2 out of 10 assignments used, quality = 0.99: HB3 GLU 113 + H GLU 113 OK 96 96 100 100 2.5-3.6 3827=91, 1.8/1268=87...(10) HB3 PRO 112 + H GLU 113 OK 80 100 80 99 3.9-4.3 3.9=83, 3.0/549=55...(13) HB2 LEU 93 - H GLU 413 far 0 73 0 - 4.6-21.1 HB3 PRO 109 - H GLU 113 far 0 83 0 - 4.8-6.4 HB2 LEU 93 - H GLU 113 far 0 73 0 - 5.8-12.1 HG LEU 118 - H GLU 113 far 0 63 0 - 6.6-8.2 QB ALA 61 - H GLU 113 far 0 95 0 - 7.3-9.2 HB3 PRO 112 - H GLU 413 far 0 100 0 - 7.5-11.8 QB ALA 61 - H GLU 413 far 0 95 0 - 8.3-13.0 HB3 GLU 113 - H GLU 413 far 0 96 0 - 8.8-14.3 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 2 out of 7 assignments used, quality = 0.98: QB ALA 115 + H GLU 113 OK 96 97 100 100 4.0-4.8 2.9/564=77, 982/544=59...(12) HG LEU 62 + H GLU 113 OK 45 100 45 100 3.3-7.2 2.1/1275=73, 2.1/1274=65...(13) HB3 LEU 93 - H GLU 413 far 7 71 10 - 3.4-20.9 HG LEU 62 - H GLU 413 far 2 100 3 - 4.7-10.7 QB ALA 115 - H GLU 413 far 0 97 0 - 7.1-13.9 HB3 LEU 93 - H GLU 113 far 0 71 0 - 7.5-12.3 HB3 LEU 45 - H GLU 413 far 0 100 0 - 9.6-23.4 Violated in 0 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 5.32 A increased from 4.72 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.4-5.2 1663=97, 3842/3.0=94...(11) HG3 GLN 91 - H GLU 413 far 0 81 0 - 6.3-17.6 HG3 GLN 91 - H GLU 113 far 0 81 0 - 6.9-13.0 QB ALA 116 - H GLU 413 far 0 97 0 - 7.9-11.8 QG2 THR 56 - H GLU 413 far 0 71 0 - 8.9-15.9 QG2 THR 56 - H GLU 113 far 0 71 0 - 10.0-13.6 Violated in 3 structures by 0.02 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 5 assignments used, quality = 0.00: QQG VAL 104 - H GLU 113 far 0 100 0 - 6.4-8.3 QQG VAL 104 - H GLU 413 far 0 100 0 - 6.5-15.9 QD2 LEU 86 - H GLU 413 far 0 95 0 - 8.8-17.3 QD2 LEU 86 - H GLU 113 far 0 95 0 - 9.2-10.7 QD1 ILE 100 - H GLU 413 far 0 100 0 - 10.0-17.4 Violated in 20 structures by 2.52 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 - H GLU 113 far 9 93 10 - 4.6-7.6 QD1 LEU 65 - H GLU 413 far 0 93 0 - 6.7-11.5 QD1 LEU 87 - H GLU 113 far 0 63 0 - 7.3-11.0 QD1 LEU 84 - H GLU 113 far 0 63 0 - 7.9-10.5 QD1 LEU 87 - H GLU 413 far 0 63 0 - 8.5-15.1 QD1 LEU 84 - H GLU 413 far 0 63 0 - 9.5-16.8 Violated in 20 structures by 1.26 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 5.24 A increased from 4.66 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + H GLU 113 OK 100 100 100 100 3.1-5.5 2307=87, 2.1/1275=85...(17) QD1 LEU 62 - H GLU 413 far 5 100 5 - 4.1-9.0 Violated in 2 structures by 0.02 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 62 + H GLU 113 OK 98 98 100 100 3.0-4.7 2316=94, 2265/3.9=73...(18) QD2 LEU 62 - H GLU 413 far 7 98 8 - 4.5-8.4 QD1 LEU 73 - H GLU 113 far 0 93 0 - 9.4-12.5 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 9 assignments used, quality = 0.50: HG2 GLU 114 + H GLU 114 OK 50 78 65 99 1.8-4.6 2.5/1277=70, 3869=68...(10) QG GLN 105 - H GLU 414 far 0 96 0 - 4.9-24.9 HG2 GLU 85 - H GLU 114 far 0 78 0 - 5.8-7.3 HG2 GLU 60 - H GLU 414 far 0 99 0 - 7.5-19.6 QG GLN 107 - H GLU 114 far 0 68 0 - 7.5-10.3 HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.8-10.1 HG2 GLU 81 - H GLU 114 far 0 100 0 - 8.9-13.0 HB2 PRO 98 - H GLU 414 far 0 95 0 - 9.3-30.8 QG GLN 105 - H GLU 114 far 0 96 0 - 10.0-13.5 Violated in 8 structures by 0.36 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 16 assignments used, quality = 0.86: QB GLU 114 + H GLU 114 OK 86 90 100 96 2.1-3.0 3.4=63, 2.5/1276=44...(11) QB GLU 67 - H GLU 414 far 0 73 0 - 3.7-18.4 HG2 PRO 109 - H GLU 114 far 0 99 0 - 4.1-7.0 QB GLN 59 - H GLU 114 far 0 96 0 - 4.6-11.1 HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.9-6.1 QB GLN 105 - H GLU 414 far 0 100 0 - 5.3-25.4 QB GLU 85 - H GLU 114 far 0 71 0 - 5.8-7.3 HB2 LEU 118 - H GLU 114 far 0 76 0 - 6.8-9.3 QB GLN 59 - H GLU 414 far 0 96 0 - 7.4-13.5 HB2 GLU 60 - H GLU 414 far 0 63 0 - 7.7-18.8 HG3 PRO 98 - H GLU 414 far 0 100 0 - 7.9-30.1 QB GLU 67 - H GLU 114 far 0 73 0 - 8.4-15.4 HB2 PRO 112 - H GLU 414 far 0 100 0 - 8.8-13.0 HB3 PRO 58 - H GLU 114 far 0 76 0 - 9.0-11.6 QB GLN 105 - H GLU 114 far 0 100 0 - 9.9-13.5 HG3 PRO 97 - H GLU 414 far 0 100 0 - 9.9-24.9 Violated in 1 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 5.50 A increased from 4.61 A): 1 out of 10 assignments used, quality = 0.88: QD2 LEU 118 + H GLU 114 OK 88 89 100 100 4.6-5.7 3882/3.0=89, 3880/3.4=56...(9) QG1 VAL 88 - H GLU 114 far 17 98 18 - 5.2-7.0 QQG VAL 104 - H GLU 114 far 2 68 3 - 5.9-7.4 QQG VAL 104 - H GLU 414 far 0 68 0 - 6.6-17.4 QG1 VAL 88 - H GLU 414 far 0 98 0 - 6.8-12.8 HB3 LEU 96 - H GLU 414 far 0 78 0 - 8.6-22.6 QD2 LEU 86 - H GLU 414 far 0 99 0 - 8.7-18.7 QD1 LEU 122 - H GLU 114 far 0 60 0 - 8.9-12.0 QD2 LEU 86 - H GLU 114 far 0 99 0 - 9.6-11.5 QD1 ILE 100 - H GLU 414 far 0 87 0 - 9.8-18.7 Violated in 4 structures by 0.02 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 5.19 A increased from 4.61 A): 1 out of 8 assignments used, quality = 0.75: QD2 LEU 89 + H GLU 114 OK 75 76 100 99 4.2-5.4 1287/534=89...(5) QD1 LEU 65 - H GLU 114 far 0 99 0 - 6.9-8.7 QD2 LEU 89 - H GLU 414 far 0 76 0 - 7.2-16.5 QD1 LEU 65 - H GLU 414 far 0 99 0 - 7.9-12.9 QD1 LEU 87 - H GLU 114 far 0 81 0 - 9.1-11.8 QD1 LEU 84 - H GLU 114 far 0 81 0 - 9.4-12.4 QD1 LEU 87 - H GLU 414 far 0 81 0 - 9.5-16.4 QD1 LEU 84 - H GLU 414 far 0 81 0 - 9.8-18.9 Violated in 4 structures by 0.05 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 4.01 A increased from 3.38 A): 2 out of 10 assignments used, quality = 1.00: HB3 GLU 113 + H GLU 114 OK 99 100 100 99 2.2-3.9 4.2=85, 1.8/3828=78...(5) HB3 PRO 109 + H GLU 114 OK 53 65 90 90 3.5-4.7 1283/534=60, ~3856=28...(10) HG LEU 118 - H GLU 114 far 0 81 0 - 4.7-6.6 HB2 LEU 93 - H GLU 414 far 0 89 0 - 4.8-22.9 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.6-6.7 HB2 LEU 93 - H GLU 114 far 0 89 0 - 7.1-11.6 HB3 GLU 81 - H GLU 114 far 0 68 0 - 7.6-11.4 QB ALA 61 - H GLU 114 far 0 83 0 - 8.4-10.4 QB ALA 61 - H GLU 414 far 0 83 0 - 8.6-14.3 HB3 PRO 112 - H GLU 414 far 0 100 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.61 A increased from 4.10 A): 1 out of 6 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 2.0-4.7 2.5/3859=88, 1276/534=84...(14) QG GLN 105 - H ALA 415 far 0 100 0 - 6.4-24.8 HG2 GLU 85 - H ALA 115 far 0 92 0 - 6.7-8.2 HB2 PRO 58 - H ALA 115 far 0 96 0 - 6.8-8.5 QG GLN 105 - H ALA 115 far 0 100 0 - 7.8-11.6 HG2 GLU 60 - H ALA 415 far 0 100 0 - 7.9-19.0 Violated in 4 structures by 0.01 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 2 out of 13 assignments used, quality = 0.98: QB GLU 114 + H ALA 115 OK 96 98 100 98 2.3-3.3 3859=65, 1277/534=53...(16) HG2 PRO 109 + H ALA 115 OK 56 100 58 97 2.6-4.8 2.3/1283=52, 2.3/3704=37...(17) HB2 LEU 118 - H ALA 115 far 0 90 0 - 4.9-7.3 QB GLN 59 - H ALA 115 far 0 100 0 - 5.1-10.7 HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.2-5.9 QB GLU 67 - H ALA 415 far 0 89 0 - 5.7-19.1 QB GLU 85 - H ALA 115 far 0 87 0 - 6.7-7.7 QB GLN 59 - H ALA 415 far 0 100 0 - 6.7-13.3 HB2 GLU 60 - H ALA 415 far 0 81 0 - 7.1-17.9 QB GLN 105 - H ALA 415 far 0 97 0 - 7.2-25.3 QB GLN 105 - H ALA 115 far 0 97 0 - 7.7-11.5 HG3 PRO 98 - H ALA 415 far 0 100 0 - 8.3-29.5 HG3 PRO 97 - H ALA 415 far 0 100 0 - 9.1-24.0 Violated in 1 structures by 0.02 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 99 2.4-3.5 1.8/3704=51, 3701=43...(19) HB3 GLU 113 - H ALA 115 far 0 85 0 - 4.7-6.1 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.4-6.2 QB ALA 61 - H ALA 115 far 0 99 0 - 7.0-8.9 HB3 GLU 113 - H ALA 415 far 0 85 0 - 8.0-16.9 HG LEU 96 - H ALA 115 far 0 71 0 - 8.5-10.2 QB ALA 61 - H ALA 415 far 0 99 0 - 9.0-14.0 Violated in 2 structures by 0.01 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 5 assignments used, quality = 0.89: QB ALA 115 + H ALA 115 OK 89 90 100 99 2.0-2.3 2.9=90, 3.7/565=31...(15) HG LEU 62 - H ALA 115 far 0 63 0 - 4.9-9.3 HG LEU 62 - H ALA 415 far 0 63 0 - 7.1-13.5 QB ALA 102 - H ALA 415 far 0 71 0 - 8.3-24.8 QB ALA 115 - H ALA 415 far 0 90 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.72 A increased from 3.77 A): 1 out of 5 assignments used, quality = 0.89: QB ALA 116 + H ALA 115 OK 89 89 100 100 4.0-4.6 2.9/565=91, 4.6/1284=68...(8) QG2 THR 56 - H ALA 415 far 0 85 0 - 8.5-16.4 HG3 GLN 91 - H ALA 415 far 0 92 0 - 9.0-19.5 HG3 GLN 91 - H ALA 115 far 0 92 0 - 9.1-13.3 QB ALA 116 - H ALA 415 far 0 89 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.34 A increased from 4.08 A): 2 out of 10 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 3.7-4.6 3937/3.0=72, 2.1/3913=68...(21) QD1 LEU 118 + H ALA 115 OK 77 81 95 100 2.7-4.4 2.1/3913=68, 3942/3.0=65...(19) QD1 LEU 93 - H ALA 115 far 2 73 3 - 4.5-6.7 QG1 VAL 88 - H ALA 115 far 0 100 0 - 5.9-6.7 QD1 LEU 93 - H ALA 415 far 0 73 0 - 6.9-19.4 QG1 VAL 88 - H ALA 415 far 0 100 0 - 8.5-13.3 HB3 LEU 96 - H ALA 415 far 0 98 0 - 8.7-21.6 HB3 LEU 96 - H ALA 115 far 0 98 0 - 8.7-12.2 QD2 LEU 86 - H ALA 115 far 0 81 0 - 9.0-10.8 QG2 ILE 100 - H ALA 115 far 0 97 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.93 A increased from 3.70 A): 1 out of 5 assignments used, quality = 0.74: QD2 LEU 89 + H ALA 115 OK 74 76 100 98 2.8-4.0 1680/2.9=78, 979/565=40...(10) QD1 LEU 65 - H ALA 115 far 0 99 0 - 6.3-7.9 QD2 LEU 89 - H ALA 415 far 0 76 0 - 8.7-17.0 QD1 LEU 65 - H ALA 415 far 0 99 0 - 9.1-13.4 QD1 LEU 87 - H ALA 115 far 0 81 0 - 9.6-11.6 Violated in 1 structures by 0.01 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - H ALA 115 far 10 100 10 - 4.1-6.5 QD1 LEU 62 - H ALA 415 far 0 100 0 - 6.1-10.2 Violated in 20 structures by 1.14 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 5.50 A increased from 4.69 A): 1 out of 3 assignments used, quality = 0.68: HB2 ASP 120 + H ALA 117 OK 68 73 93 100 4.6-6.0 3900/2.9=71, ~3899=69...(6) QB TYR 52 - H ALA 417 far 0 100 0 - 7.4-13.7 QB TYR 52 - H ALA 117 far 0 100 0 - 7.6-11.7 Violated in 5 structures by 0.16 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 1 out of 11 assignments used, quality = 0.24: HB2 PRO 58 + H ALA 117 OK 24 100 25 97 4.1-6.9 2132/1294=76...(5) HG2 GLU 60 - H ALA 417 far 17 99 18 - 3.8-18.2 HG2 GLN 101 - H ALA 417 far 6 73 8 - 3.3-23.1 QG GLN 105 - H ALA 417 far 2 100 3 - 5.3-24.4 HG2 GLU 114 - H ALA 117 far 0 99 0 - 5.6-7.2 HG2 GLU 67 - H ALA 417 far 0 73 0 - 6.3-22.5 HB2 PRO 98 - H ALA 417 far 0 100 0 - 6.8-28.8 HG2 GLN 101 - H ALA 117 far 0 73 0 - 8.4-12.0 HG2 GLU 60 - H ALA 117 far 0 99 0 - 9.1-14.2 HB2 PRO 58 - H ALA 417 far 0 100 0 - 9.5-18.2 QG GLN 105 - H ALA 117 far 0 100 0 - 9.8-12.7 Violated in 19 structures by 1.31 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 0 out of 9 assignments used, quality = 0.00: HG3 GLU 114 - H ALA 117 poor 14 60 23 - 4.7-7.0 HG3 GLU 113 - H ALA 117 far 13 89 15 - 4.0-7.3 HG2 PRO 58 - H ALA 117 far 8 83 10 - 4.2-7.1 HB VAL 119 - H ALA 117 far 0 60 0 - 5.3-7.8 HG3 GLU 67 - H ALA 417 far 0 95 0 - 5.3-23.7 HB2 LEU 89 - H ALA 117 far 0 71 0 - 7.1-10.4 HG3 GLU 85 - H ALA 117 far 0 87 0 - 9.1-10.8 HB VAL 119 - H ALA 417 far 0 60 0 - 9.7-22.2 QG GLU 54 - H ALA 117 far 0 76 0 - 10.0-16.3 Violated in 14 structures by 0.39 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 1 out of 17 assignments used, quality = 0.24: QB GLU 114 + H ALA 117 OK 24 96 28 90 4.5-5.4 2.5/577=73, 3860/533=40...(6) QB GLN 59 - H ALA 117 far 9 90 10 - 2.0-8.7 HB3 GLN 64 - H ALA 417 far 5 92 5 - 4.3-19.9 HB2 GLU 60 - H ALA 417 far 3 100 3 - 4.1-17.2 HB2 LEU 118 - H ALA 117 far 0 100 0 - 4.7-6.1 QB GLN 59 - H ALA 417 far 0 90 0 - 5.0-14.4 HG3 PRO 97 - H ALA 417 far 0 68 0 - 5.5-22.7 HG3 PRO 98 - H ALA 417 far 0 73 0 - 5.8-27.7 QB GLU 67 - H ALA 417 far 0 100 0 - 5.8-19.4 HG2 PRO 109 - H ALA 117 far 0 83 0 - 5.8-8.2 HB2 PRO 112 - H ALA 117 far 0 63 0 - 6.2-7.9 HB2 GLU 60 - H ALA 117 far 0 100 0 - 7.8-13.1 QG GLU 90 - H ALA 417 far 0 93 0 - 7.9-21.0 QG GLU 53 - H ALA 417 far 0 65 0 - 9.0-16.0 QB GLN 71 - H ALA 417 far 0 92 0 - 9.3-24.9 HB2 PRO 112 - H ALA 417 far 0 63 0 - 9.5-13.9 QB GLU 85 - H ALA 117 far 0 100 0 - 9.9-11.4 Violated in 20 structures by 0.82 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 12 assignments used, quality = 0.93: HG LEU 118 + H ALA 117 OK 93 99 100 94 3.2-4.2 3912/574=74, 2.1/1297=58...(5) HB3 GLN 101 - H ALA 417 far 6 76 8 - 3.8-24.7 HB2 LEU 93 - H ALA 417 far 2 100 3 - 3.3-22.3 HB3 GLU 113 - H ALA 117 far 0 98 0 - 5.3-6.2 HB3 PRO 112 - H ALA 117 far 0 85 0 - 7.0-8.9 HG LEU 122 - H ALA 117 far 0 99 0 - 7.6-9.0 HB2 LEU 65 - H ALA 417 far 0 85 0 - 7.8-16.7 QB ARG 46 - H ALA 417 far 0 100 0 - 8.7-21.2 HB2 LEU 93 - H ALA 117 far 0 100 0 - 8.9-11.1 HB3 ARG 103 - H ALA 117 far 0 97 0 - 9.1-11.7 HB3 PRO 112 - H ALA 417 far 0 85 0 - 9.6-14.6 HB2 LEU 65 - H ALA 117 far 0 85 0 - 9.9-14.4 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 3 assignments used, quality = 0.99: QB ALA 116 + H ALA 117 OK 99 100 100 99 2.0-2.9 1659=90, 2.9/533=49...(9) HG3 GLN 91 - H ALA 417 far 0 63 0 - 8.0-17.8 QB ALA 116 - H ALA 417 far 0 100 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 - H ALA 117 far 2 100 3 - 4.1-5.0 HG LEU 62 - H ALA 117 far 0 99 0 - 6.0-9.3 HG LEU 62 - H ALA 417 far 0 99 0 - 6.8-14.3 QB ALA 115 - H ALA 417 far 0 100 0 - 8.2-16.1 Violated in 20 structures by 0.79 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.2 1695=100, 1694/574=37...(7) QB ALA 63 - H ALA 417 poor 16 71 23 - 1.6-14.0 HB2 LEU 96 - H ALA 417 far 0 83 0 - 4.9-21.3 QB ALA 63 - H ALA 117 far 0 71 0 - 5.3-12.4 HB3 LEU 68 - H ALA 417 far 0 98 0 - 8.6-21.8 HB2 LEU 96 - H ALA 117 far 0 83 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A): 1 out of 11 assignments used, quality = 0.90: QD2 LEU 118 + H ALA 117 OK 90 97 95 98 2.9-4.3 3916/574=77, 2.1/1293=76...(5) QD1 LEU 118 - H ALA 117 poor 19 63 33 92 4.5-5.5 2.1/1293=76, 4.8/574=58...(4) HB3 LEU 96 - H ALA 417 far 0 90 0 - 5.8-21.0 QD1 ILE 100 - H ALA 417 far 0 73 0 - 6.5-17.5 QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.2-8.5 QG1 VAL 88 - H ALA 117 far 0 100 0 - 7.5-9.0 QD1 ILE 100 - H ALA 117 far 0 73 0 - 7.7-9.5 QG1 VAL 88 - H ALA 417 far 0 100 0 - 7.9-13.8 HB3 LEU 96 - H ALA 117 far 0 90 0 - 8.7-10.5 QG2 ILE 100 - H ALA 417 far 0 100 0 - 8.8-19.4 QD1 LEU 118 - H ALA 417 far 0 63 0 - 9.9-19.7 Violated in 3 structures by 0.10 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 5.40 A increased from 4.55 A): 1 out of 4 assignments used, quality = 0.60: QG1 VAL 119 + H ALA 117 OK 60 65 98 95 3.6-5.7 3883/3.6=76, 8239/574=55...(4) QG1 VAL 119 - H ALA 417 far 0 65 0 - 7.5-16.9 QG2 VAL 88 - H ALA 417 far 0 98 0 - 8.7-15.8 QG2 VAL 88 - H ALA 117 far 0 98 0 - 9.7-11.4 Violated in 4 structures by 0.08 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.50 A increased from 5.09 A): 1 out of 2 assignments used, quality = 0.72: QD1 LEU 62 + H ALA 117 OK 72 100 73 100 4.9-6.5 1619/1294=98, 978/533=75...(7) QD1 LEU 62 - H ALA 417 far 5 100 5 - 5.7-10.7 Violated in 14 structures by 0.41 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 1 out of 20 assignments used, quality = 0.91: QB ARG 123 + H ARG 123 OK 91 96 100 95 2.1-3.1 3.4=63, 2.5/3563=31...(10) HG LEU 118 - H LEU 118 poor 19 24 100 78 1.5-2.7 888/3.0=21, ~887=19...(9) HG LEU 122 - H ARG 123 far 8 65 13 - 2.2-4.6 HB VAL 104 - H LEU 118 far 1 46 3 - 3.4-5.7 HB3 PRO 98 - H ARG 423 far 0 65 0 - 4.1-24.9 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.6-6.5 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.8-7.2 HB3 PRO 98 - H LEU 418 far 0 24 0 - 4.9-28.5 HG LEU 122 - H LEU 118 far 0 24 0 - 5.4-6.5 HB3 GLN 101 - H LEU 418 far 0 42 0 - 5.6-25.4 HB VAL 104 - H ARG 123 far 0 100 0 - 6.0-8.8 HB3 PRO 126 - H ARG 123 far 0 83 0 - 6.1-12.4 HB2 GLU 53 - H ARG 423 far 0 96 0 - 6.8-19.7 HB3 GLN 101 - H ARG 423 far 0 97 0 - 7.8-23.3 QB ARG 123 - H LEU 118 far 0 41 0 - 8.0-9.5 HG LEU 118 - H ARG 123 far 0 65 0 - 8.1-9.4 HB3 GLN 101 - H ARG 123 far 0 97 0 - 8.7-11.5 QB ARG 123 - H ARG 423 far 0 96 0 - 9.0-22.4 HB3 GLU 125 - H LEU 118 far 0 26 0 - 9.3-14.5 HB3 GLN 101 - H LEU 118 far 0 42 0 - 9.3-12.1 Violated in 2 structures by 0.01 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.39 A increased from 3.19 A): 2 out of 10 assignments used, quality = 0.98: HG2 ARG 123 + H ARG 123 OK 94 100 95 99 1.9-3.8 2.5/1300=57, 3565=55...(10) HB2 LEU 122 + H ARG 123 OK 66 73 98 93 2.0-3.8 4.6=41, 4.0/593=40...(8) HG2 ARG 103 - H ARG 123 far 5 98 5 - 3.4-6.4 HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.3-7.2 HB ILE 100 - H ARG 123 far 0 98 0 - 4.7-6.5 HG2 ARG 103 - H LEU 118 far 0 43 0 - 5.7-10.4 HB2 LEU 122 - H LEU 118 far 0 28 0 - 5.8-7.6 HB ILE 100 - H LEU 118 far 0 43 0 - 6.8-8.8 HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.8-10.7 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 3 out of 15 assignments used, quality = 0.86: QG2 ILE 100 + H ARG 123 OK 60 76 100 79 2.1-3.6 4039/3.4=28, 1675/593=24...(10) QD1 LEU 122 + H ARG 123 OK 55 99 60 93 3.6-4.8 3995/593=47, 4014/4.6=43...(10) QQG VAL 104 + H LEU 118 OK 20 46 65 69 3.1-4.6 3593/4.0=46, 3595/4.0=16...(5) QD2 LEU 122 - H ARG 123 far 15 98 15 - 2.5-5.1 QD1 ILE 100 - H ARG 123 far 5 100 5 - 4.1-5.6 QD1 LEU 122 - H LEU 118 far 0 44 0 - 4.3-6.7 QQG VAL 104 - H ARG 123 far 0 100 0 - 5.4-7.7 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.0-7.3 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.2-7.3 QQG VAL 104 - H LEU 418 far 0 46 0 - 6.9-18.2 QD1 ILE 100 - H ARG 423 far 0 100 0 - 7.1-16.4 QD1 ILE 100 - H LEU 118 far 0 46 0 - 7.3-8.8 QD1 ILE 100 - H LEU 418 far 0 46 0 - 7.7-17.8 QG2 ILE 100 - H ARG 423 far 0 76 0 - 8.9-19.2 QG2 ILE 100 - H LEU 418 far 0 29 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.63 A increased from 3.41 A): 1 out of 24 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 100 2.4-3.5 4.0=76, 3.0/3912=54...(12) QB GLU 114 - H LEU 118 far 10 100 10 - 3.6-6.3 HG3 PRO 98 - H ARG 423 far 1 36 3 - 3.6-23.9 QB GLN 59 - H LEU 118 far 0 98 0 - 4.3-10.3 HG3 PRO 98 - H LEU 418 far 0 89 0 - 4.8-28.1 HG2 PRO 109 - H LEU 118 far 0 95 0 - 5.1-7.7 HB2 GLU 60 - H LEU 418 far 0 99 0 - 5.8-17.9 HB3 GLN 64 - H LEU 418 far 0 78 0 - 6.1-22.0 QB GLN 59 - H LEU 418 far 0 98 0 - 6.2-15.7 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.4-8.2 HG3 PRO 97 - H LEU 418 far 0 85 0 - 6.6-22.9 HG3 PRO 97 - H ARG 423 far 0 34 0 - 6.7-19.3 QB GLN 105 - H LEU 418 far 0 73 0 - 7.4-26.1 HB2 GLU 60 - H ARG 423 far 0 45 0 - 7.6-17.7 QB GLU 67 - H LEU 418 far 0 100 0 - 7.7-21.2 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.3-9.9 HG3 PRO 97 - H ARG 123 far 0 34 0 - 8.3-10.5 QB GLN 105 - H LEU 118 far 0 73 0 - 8.7-11.0 QB GLN 105 - H ARG 123 far 0 28 0 - 9.0-12.7 QG GLU 90 - H LEU 418 far 0 81 0 - 9.1-22.7 QB GLN 59 - H ARG 123 far 0 43 0 - 9.2-12.7 QB GLN 105 - H ARG 423 far 0 28 0 - 9.4-25.2 QB GLN 59 - H ARG 423 far 0 43 0 - 9.6-19.3 HB2 GLU 60 - H LEU 118 far 0 99 0 - 9.9-14.5 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 8 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 99 2.3-3.1 1694=97, 1695/574=62 HB2 LEU 96 - H LEU 418 far 0 65 0 - 7.0-22.2 QB ALA 117 - H ARG 123 far 0 46 0 - 7.0-8.3 HB2 LEU 96 - H ARG 123 far 0 24 0 - 7.4-9.7 HB2 LEU 96 - H LEU 118 far 0 65 0 - 8.4-9.6 QG ARG 108 - H LEU 118 far 0 97 0 - 9.4-11.2 QB ALA 117 - H LEU 418 far 0 100 0 - 9.4-19.8 QB ALA 117 - H ARG 423 far 0 46 0 - 9.6-23.0 Violated in 3 structures by 0.03 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 3 out of 15 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.8-2.7 3916=85, 887/3.0=63...(10) QD1 LEU 118 + H LEU 118 OK 76 81 95 99 3.1-3.9 2.1/3916=61, 2.1/3912=57...(11) QG2 ILE 100 + H ARG 123 OK 28 42 98 68 2.1-3.6 1675/593=24, 4039/3.4=18...(10) QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.0-7.3 QD1 LEU 93 - H LEU 118 far 0 73 0 - 6.4-8.3 HB3 LEU 96 - H ARG 123 far 0 43 0 - 6.5-8.7 QD1 LEU 93 - H LEU 418 far 0 73 0 - 6.6-20.4 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.1-8.6 QD1 LEU 118 - H ARG 123 far 0 32 0 - 7.5-8.6 HB3 LEU 96 - H LEU 418 far 0 98 0 - 7.6-21.6 HB3 LEU 96 - H LEU 118 far 0 98 0 - 8.2-9.7 QG1 VAL 88 - H LEU 118 far 0 100 0 - 8.8-10.2 QG2 ILE 100 - H ARG 423 far 0 42 0 - 8.9-19.2 QD1 LEU 93 - H ARG 123 far 0 28 0 - 9.4-12.2 QG2 ILE 100 - H LEU 418 far 0 97 0 - 9.8-19.9 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: HB2 PHE 92 - H VAL 119 far 0 81 0 - 7.3-8.9 HB3 PHE 92 - H VAL 119 far 0 57 0 - 8.5-9.6 Violated in 20 structures by 2.25 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 - H VAL 419 far 0 97 0 - 7.2-12.9 QB TYR 52 - H VAL 119 far 0 97 0 - 7.4-10.1 Violated in 20 structures by 4.26 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 5 assignments used, quality = 0.00: QG GLN 107 - H VAL 119 far 0 92 0 - 5.6-8.5 HG3 GLN 64 - H VAL 419 far 0 60 0 - 6.0-20.3 HG3 GLN 59 - H VAL 119 far 0 100 0 - 6.3-11.5 HG3 GLN 59 - H VAL 419 far 0 100 0 - 7.5-17.3 HG2 GLU 113 - H VAL 119 far 0 96 0 - 9.4-12.0 Violated in 20 structures by 2.12 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.79 A increased from 3.19 A): 1 out of 10 assignments used, quality = 0.90: HB VAL 119 + H VAL 119 OK 90 90 100 100 2.2-3.6 3.9=94, 2.1/1312=86...(7) HG2 PRO 58 - H VAL 119 poor 20 99 20 - 3.1-5.7 HG3 GLU 114 - H VAL 119 far 0 90 0 - 6.4-9.8 HB2 GLN 64 - H VAL 419 far 0 60 0 - 6.7-20.0 HG2 PRO 97 - H VAL 419 far 0 57 0 - 6.7-22.3 QG GLU 54 - H VAL 119 far 0 97 0 - 6.9-14.2 HG3 GLU 113 - H VAL 119 far 0 57 0 - 7.8-11.5 HG2 PRO 97 - H VAL 119 far 0 57 0 - 8.2-10.5 HB2 LEU 89 - H VAL 119 far 0 96 0 - 9.1-12.1 QG GLU 54 - H VAL 419 far 0 97 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 4.03 A increased from 3.39 A): 1 out of 6 assignments used, quality = 0.68: HB2 LEU 118 + H VAL 119 OK 68 71 100 97 2.0-4.1 1.8/1311=72, 4.6=68...(4) HB2 GLU 60 - H VAL 419 far 0 83 0 - 4.7-16.3 QG GLU 53 - H VAL 419 far 0 99 0 - 7.6-15.9 HB3 GLN 64 - H VAL 419 far 0 100 0 - 7.9-21.6 QB GLU 67 - H VAL 419 far 0 73 0 - 9.1-20.8 HB2 GLU 60 - H VAL 119 far 0 83 0 - 9.7-13.4 Violated in 1 structures by 0.00 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 4.16 A increased from 3.50 A): 1 out of 1 assignment used, quality = 0.72: HB3 LEU 118 + H VAL 119 OK 72 73 100 98 2.4-4.1 1.8/1310=80, 4.6=75, 4.0/531=63 Violated in 1 structures by 0.01 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.5-2.5 3969=98, 2.1/3967=47...(12) QG1 VAL 119 - H VAL 419 far 0 99 0 - 9.5-17.1 Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 0 out of 9 assignments used, quality = 0.00: QD1 LEU 118 - H VAL 119 far 7 99 8 - 3.5-4.8 QD2 LEU 118 - H VAL 119 far 2 97 3 - 3.8-4.5 QG2 ILE 100 - H VAL 119 far 0 71 0 - 4.0-5.1 HB3 LEU 96 - H VAL 119 far 0 100 0 - 5.8-7.3 QD1 LEU 93 - H VAL 119 far 0 97 0 - 6.3-8.3 HB3 LEU 96 - H VAL 419 far 0 100 0 - 7.6-20.3 QD1 LEU 93 - H VAL 419 far 0 97 0 - 8.6-20.2 QG2 ILE 100 - H VAL 419 far 0 71 0 - 9.2-18.7 QG1 VAL 88 - H VAL 119 far 0 87 0 - 9.9-11.0 Violated in 20 structures by 0.29 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + H VAL 119 OK 93 93 100 100 3.7-4.4 3319/1312=82...(9) QD1 LEU 96 - H VAL 419 far 0 93 0 - 8.4-16.8 Violated in 0 structures by 0.00 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.36 A increased from 5.05 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 96 + H VAL 119 OK 96 99 98 100 3.8-6.0 3949/1312=94, 3351=91...(9) QD2 LEU 96 - H VAL 419 far 0 99 0 - 6.5-14.7 Violated in 2 structures by 0.04 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 - H GLY 421 far 0 73 0 - 7.0-13.6 QB TYR 52 - H GLY 121 far 0 73 0 - 9.9-12.6 Violated in 20 structures by 5.91 A. Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 0 out of 8 assignments used, quality = 0.00: HB VAL 119 - H GLY 121 far 10 100 10 - 4.8-6.0 HG2 PRO 58 - H GLY 121 far 7 99 8 - 4.5-7.8 HG2 PRO 97 - H GLY 421 far 0 90 0 - 5.3-23.3 QG GLU 54 - H GLY 121 far 0 100 0 - 6.7-14.8 HB2 GLN 64 - H GLY 421 far 0 92 0 - 7.3-22.4 HG3 GLU 114 - H GLY 121 far 0 100 0 - 8.1-11.3 QG GLU 54 - H GLY 421 far 0 100 0 - 9.4-20.5 HG2 PRO 97 - H GLY 121 far 0 90 0 - 10.0-12.5 Violated in 20 structures by 0.69 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.56 A increased from 4.29 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 3.9-4.5 1324/592=84, 4003/2.5=73...(12) HB3 GLU 125 - H GLY 121 far 10 100 10 - 4.7-11.4 HB3 GLN 101 - H GLY 421 far 0 90 0 - 5.2-25.1 HG LEU 118 - H GLY 121 far 0 100 0 - 5.8-7.0 HB3 ARG 103 - H GLY 121 far 0 87 0 - 6.8-9.1 QB ARG 46 - H GLY 421 far 0 97 0 - 8.3-24.9 HB2 LEU 93 - H GLY 421 far 0 100 0 - 8.4-23.9 HB3 GLU 125 - H GLY 421 far 0 100 0 - 8.8-30.5 Violated in 0 structures by 0.00 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.87 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.89: HB2 LEU 122 + H GLY 121 OK 89 89 100 100 4.3-4.8 1326/592=93, 3.0/1318=72...(11) HG LEU 96 - H GLY 121 far 0 98 0 - 6.7-10.7 QB ALA 61 - H GLY 421 far 0 63 0 - 8.4-14.5 QB ALA 61 - H GLY 121 far 0 63 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 5.05 A increased from 4.75 A): 1 out of 3 assignments used, quality = 0.93: QB ALA 117 + H GLY 121 OK 93 100 100 93 3.9-5.0 4.4/619=64, 1490/1495=60 HB2 LEU 96 - H GLY 421 far 0 65 0 - 8.4-22.1 HB2 LEU 96 - H GLY 121 far 0 65 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.39 A increased from 5.07 A): 1 out of 2 assignments used, quality = 0.82: QG1 VAL 119 + H GLY 121 OK 82 83 100 99 4.0-5.4 4.1/597=86, 3.2/621=80...(4) QG1 VAL 119 - H GLY 421 far 0 83 0 - 9.5-18.6 Violated in 1 structures by 0.00 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.96 A increased from 4.18 A): 4 out of 11 assignments used, quality = 0.98: QD1 LEU 122 + H GLY 121 OK 76 78 98 100 4.2-5.5 2.1/1318=84, 4.8/592=67...(9) QG2 ILE 100 + H GLY 121 OK 76 98 83 94 4.0-5.8 1675/592=62...(5) QD2 LEU 118 + H GLY 121 OK 55 73 88 86 4.8-5.6 3.8/619=71, 3.1/3909=25...(4) QD2 LEU 122 + H GLY 121 OK 36 76 48 100 3.5-5.7 2.1/1318=84, 4.8/592=67...(9) QQG VAL 104 - H GLY 121 far 4 85 5 - 5.2-6.9 QD1 ILE 100 - H GLY 421 far 2 97 3 - 5.5-17.8 QD1 ILE 100 - H GLY 121 far 0 97 0 - 5.7-7.6 QQG VAL 104 - H GLY 421 far 0 85 0 - 7.1-18.8 QG2 ILE 100 - H GLY 421 far 0 98 0 - 7.5-20.2 HB3 LEU 96 - H GLY 121 far 0 60 0 - 7.9-9.8 HB3 LEU 96 - H GLY 421 far 0 60 0 - 7.9-21.9 Violated in 0 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 5.50 A increased from 4.85 A): 1 out of 2 assignments used, quality = 0.94: HB3 ASP 120 + H LEU 122 OK 94 95 100 100 4.6-5.8 3.0/614=87, 4.3/592=86...(4) HG2 GLN 64 - H LEU 422 far 0 99 0 - 9.1-23.0 Violated in 12 structures by 0.11 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 3.06 A increased from 2.88 A): 1 out of 6 assignments used, quality = 0.99: HG LEU 122 + H LEU 122 OK 99 99 100 100 2.3-3.0 3.0/1326=51, 3988=51...(16) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.4-9.1 HB3 ARG 103 - H LEU 122 far 0 97 0 - 4.9-7.4 HG LEU 118 - H LEU 122 far 0 99 0 - 6.5-7.7 HB3 GLN 101 - H LEU 422 far 0 76 0 - 6.9-25.0 HB3 GLN 101 - H LEU 122 far 0 76 0 - 9.9-12.0 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 3 assignments used, quality = 0.87: HB2 LEU 122 + H LEU 122 OK 87 89 100 99 2.2-2.6 3986=44, 3.0/1324=43...(18) HG LEU 96 - H LEU 122 far 0 98 0 - 6.7-10.4 QB ALA 61 - H LEU 122 far 0 63 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.81 A increased from 3.20 A): 1 out of 4 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.5-3.7 1.8/1326=94, 4.0=85...(18) HG12 ILE 100 - H LEU 122 far 0 100 0 - 7.3-9.1 QB ALA 63 - H LEU 422 far 0 60 0 - 7.8-17.4 HG12 ILE 100 - H LEU 422 far 0 100 0 - 9.3-22.6 Violated in 0 structures by 0.00 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 5.31 A increased from 4.72 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H LEU 122 OK 100 100 100 100 4.8-5.3 3958/616=91, 2.1/3978=83...(5) Violated in 3 structures by 0.01 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.69 A increased from 3.10 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 3.2-4.2 3995=87, 2.1/1324=83...(18) QD2 LEU 122 + H LEU 122 OK 98 98 100 100 2.5-4.2 2.1/1324=83, 934/3.0=72...(16) QG2 ILE 100 + H LEU 122 OK 40 76 73 72 3.0-4.5 1675=30, 3946/616=24...(7) QD1 ILE 100 - H LEU 122 far 0 100 0 - 5.2-6.7 QQG VAL 104 - H LEU 122 far 0 100 0 - 5.3-6.9 QD1 ILE 100 - H LEU 422 far 0 100 0 - 7.3-17.5 QQG VAL 104 - H LEU 422 far 0 100 0 - 8.8-19.1 QG2 ILE 100 - H LEU 422 far 0 76 0 - 9.3-20.0 Violated in 0 structures by 0.00 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - H ARG 424 far 0 87 0 - 7.0-19.9 HA PRO 97 - H ARG 124 far 0 87 0 - 9.6-15.0 Violated in 20 structures by 8.69 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 425 far 0 71 0 - 9.6-21.4 Violated in 20 structures by 16.30 A. Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 6 assignments used, quality = 0.94: QG GLU 125 + H GLU 125 OK 94 96 100 98 2.1-4.2 4.4=87, 2.5/1334=83, 1553/4.7=3 QG GLU 99 - H GLU 125 far 6 78 8 - 3.8-12.3 QG GLU 125 - H GLU 425 far 2 96 3 - 3.2-29.8 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.6-7.4 QG GLU 99 - H GLU 425 far 0 78 0 - 7.7-23.1 HB2 PRO 126 - H GLU 425 far 0 100 0 - 9.8-37.2 Violated in 3 structures by 0.01 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 1 out of 10 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.7-4.0 3.6=100 QG PRO 126 - H GLU 125 poor 18 100 25 72 4.1-6.0 ~4082=40, ~4083=40, 1453/2.9=20 QB GLU 99 - H GLU 125 far 7 87 8 - 3.3-12.0 HB2 GLU 125 - H GLU 425 far 0 100 0 - 6.1-32.6 QB GLU 99 - H GLU 425 far 0 87 0 - 6.2-22.8 QG PRO 126 - H GLU 425 far 0 100 0 - 7.9-32.9 HB3 PRO 97 - H GLU 425 far 0 60 0 - 9.3-21.0 HB3 PRO 97 - H GLU 125 far 0 60 0 - 9.8-17.4 HB3 PRO 58 - H GLU 125 far 0 97 0 - 9.9-15.4 HB2 GLN 101 - H GLU 125 far 0 99 0 - 9.9-16.7 Violated in 2 structures by 0.01 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 6 assignments used, quality = 0.93: HB3 GLU 125 + H GLU 125 OK 93 99 100 94 2.6-3.4 3.6=85, 2.5/1332=43, 1337/589=34 HB3 ARG 103 - H GLU 125 far 0 97 0 - 5.0-11.7 HG LEU 122 - H GLU 125 far 0 99 0 - 5.1-9.8 HB3 GLU 125 - H GLU 425 far 0 99 0 - 5.7-31.4 HB3 GLN 101 - H GLU 425 far 0 76 0 - 8.9-25.2 HB3 GLN 101 - H GLU 125 far 0 76 0 - 9.8-16.9 Violated in 1 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 2.2-4.6 4.3=100 QG ARG 124 - H GLU 425 far 0 100 0 - 9.0-28.6 Violated in 2 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.45 A increased from 4.19 A): 1 out of 7 assignments used, quality = 0.71: HB3 ARG 124 + H GLU 125 OK 71 71 100 100 2.0-4.4 4.3=100 HG2 ARG 103 - H GLU 125 poor 20 98 20 - 3.2-11.1 HG2 ARG 123 - H GLU 125 far 12 100 13 - 4.3-8.6 HB2 LEU 122 - H GLU 125 far 4 73 5 - 3.7-9.0 HB ILE 100 - H GLU 125 far 0 98 0 - 7.0-12.4 HB3 ARG 124 - H GLU 425 far 0 71 0 - 9.1-32.7 HG2 ARG 123 - H GLU 425 far 0 100 0 - 9.3-27.6 Violated in 0 structures by 0.00 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.02 A increased from 3.78 A): 1 out of 6 assignments used, quality = 0.56: HB3 GLU 125 + H ARG 124 OK 56 99 100 57 3.3-4.1 1334/589=57 HG LEU 122 - H ARG 124 far 2 99 3 - 4.6-7.3 HB3 ARG 103 - H ARG 124 far 0 97 0 - 4.7-10.3 HB3 GLN 101 - H ARG 424 far 0 76 0 - 7.5-23.4 HB3 GLU 125 - H ARG 424 far 0 99 0 - 8.3-29.6 HB3 GLN 101 - H ARG 124 far 0 76 0 - 8.9-14.3 Violated in 2 structures by 0.01 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.99 A increased from 3.55 A): 2 out of 6 assignments used, quality = 0.98: HB3 ARG 124 + H ARG 124 OK 95 96 100 100 2.5-4.0 4.0=96, 2.5/1339=61...(7) HG2 ARG 123 + H ARG 124 OK 46 97 65 73 1.6-5.7 4034/3.6=50, 4044/591=44 HG2 ARG 103 - H ARG 124 poor 18 78 23 - 2.4-9.2 HB ILE 100 - H ARG 124 far 0 100 0 - 5.7-9.1 HB3 GLU 53 - H ARG 424 far 0 83 0 - 6.4-21.9 HG2 ARG 123 - H ARG 424 far 0 97 0 - 9.8-25.7 Violated in 0 structures by 0.00 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.20 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.80: QG ARG 124 + H ARG 124 OK 80 81 100 100 2.3-4.2 4.2=96, 573/3.0=62...(6) Violated in 1 structures by 0.00 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.42 A increased from 5.10 A): 3 out of 8 assignments used, quality = 0.83: QG2 ILE 100 + H ARG 124 OK 62 76 100 82 2.8-5.8 4039/4.0=48, 1302/609=38...(5) QD2 LEU 122 + H ARG 124 OK 44 98 78 59 4.0-6.3 3992/591=58 QD1 ILE 100 + H ARG 124 OK 20 100 25 81 4.8-7.3 3484/3.6=67, 4039/4.0=31...(4) QD1 LEU 122 - H ARG 124 poor 13 99 38 35 4.5-7.0 1302/609=35 QQG VAL 104 - H ARG 124 far 0 100 0 - 7.0-10.1 QD1 ILE 100 - H ARG 424 far 0 100 0 - 7.4-17.7 QG2 ILE 100 - H ARG 424 far 0 76 0 - 8.8-20.5 QQG VAL 104 - H ARG 424 far 0 100 0 - 9.6-19.8 Violated in 0 structures by 0.00 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 5.50 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 73 + H TRP 72 OK 94 95 100 100 4.0-5.8 1789/315=84, 2.1/283=62...(11) Violated in 1 structures by 0.03 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 5.06 A increased from 4.77 A): 1 out of 4 assignments used, quality = 0.90: QD2 LEU 93 + HE21 GLN 105 OK 90 90 100 100 3.3-5.2 2.1/1224=90, 1231/1.7=67...(9) QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 6.2-9.5 QD1 LEU 89 - HE21 GLN 405 far 0 100 0 - 9.3-24.0 QD2 LEU 93 - HE21 GLN 405 far 0 90 0 - 9.3-21.1 Violated in 2 structures by 0.01 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 2 out of 10 assignments used, quality = 0.77: HB3 GLU 53 + H GLU 54 OK 69 70 100 98 1.6-3.6 4.7=79, 3.0/721=75...(6) HB2 LEU 45 + H ARG 44 OK 24 83 35 84 4.5-5.3 685/124=63, 665/127=44 HB3 GLU 41 - H ARG 44 far 2 83 3 - 4.8-5.6 HG3 ARG 123 - H GLU 354 far 1 55 3 - 4.6-17.7 QB ARG 48 - H ARG 44 far 0 99 0 - 5.6-7.4 HG3 ARG 123 - H GLU 54 far 0 55 0 - 6.2-13.4 HB3 GLU 53 - H GLU 354 far 0 70 0 - 7.8-12.6 QB LEU 84 - H ARG 344 far 0 83 0 - 8.4-23.3 QE MET 83 - H ARG 44 far 0 100 0 - 9.1-10.3 HB3 ARG 124 - H GLU 354 far 0 55 0 - 9.3-22.2 Violated in 0 structures by 0.00 A. Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 4.18 A increased from 3.94 A): 1 out of 13 assignments used, quality = 0.81: QG GLU 54 + H GLU 54 OK 81 82 100 98 1.8-4.0 4.4=84, 101/2.9=80...(5) HG2 PRO 97 - H GLU 54 far 6 63 10 - 3.4-8.2 QG GLU 54 - H GLU 354 far 2 82 3 - 4.4-12.6 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.0-6.6 HG2 PRO 97 - H GLU 354 far 0 63 0 - 7.3-14.3 HB VAL 119 - H GLU 54 far 0 81 0 - 7.3-12.2 HG2 PRO 58 - H GLU 354 far 0 81 0 - 7.5-16.9 HG2 PRO 58 - H GLU 54 far 0 81 0 - 8.3-11.0 HB2 PRO 38 - H ARG 44 far 0 100 0 - 8.4-10.4 HB VAL 119 - H GLU 354 far 0 81 0 - 8.8-17.3 HG3 GLU 67 - H ARG 344 far 0 97 0 - 9.2-29.9 HB2 GLN 64 - H GLU 354 far 0 65 0 - 9.5-21.7 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 2 out of 5 assignments used, quality = 0.97: HH2 TRP 72 + HE ARG 48 OK 91 100 98 94 2.8-4.8 134=88, 1982/2.5=26...(4) QE PHE 47 + HE ARG 48 OK 69 71 100 97 2.0-3.8 2.2/1346=65, ~1981=48...(6) HZ2 TRP 72 - HE ARG 48 poor 14 60 23 - 4.7-6.8 H GLU 67 - HE ARG 348 far 5 99 5 - 4.2-22.2 QE PHE 47 - HE ARG 348 far 0 71 0 - 8.4-23.2 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 5.12 A increased from 4.82 A): 1 out of 3 assignments used, quality = 0.59: HZ PHE 47 + HE ARG 48 OK 59 83 95 75 4.1-5.2 2.2/1345=36, ~1982=33...(4) HD1 TRP 72 - HE ARG 48 far 0 76 0 - 8.1-10.8 H LEU 86 - HE ARG 48 far 0 97 0 - 8.2-10.7 Violated in 1 structures by 0.00 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 9 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.2 3.0=100 HG2 LYS 80 - HE ARG 348 far 0 99 0 - 5.6-26.4 QB ALA 43 - HE ARG 48 far 0 85 0 - 6.5-9.0 HG LEU 45 - HE ARG 48 far 0 95 0 - 7.0-9.9 QG ARG 46 - HE ARG 48 far 0 85 0 - 7.8-11.0 QB ALA 95 - HE ARG 48 far 0 90 0 - 8.5-10.8 QB ALA 43 - HE ARG 348 far 0 85 0 - 9.8-26.4 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 12 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 1.8-4.0 4.0=100 QB LEU 84 - HE ARG 348 far 4 78 5 - 5.0-21.6 HG LEU 86 - HE ARG 48 far 0 63 0 - 5.5-9.6 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 7.1-9.8 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 7.3-10.7 QE MET 83 - HE ARG 348 far 0 100 0 - 8.2-25.4 HG3 PRO 109 - HE ARG 48 far 0 60 0 - 8.9-14.3 HB2 LEU 62 - HE ARG 348 far 0 71 0 - 9.0-19.2 QB LEU 84 - HE ARG 48 far 0 78 0 - 9.1-10.9 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 9.2-12.2 QE MET 83 - HE ARG 48 far 0 100 0 - 9.8-11.9 HB2 ARG 108 - HE ARG 48 far 0 93 0 - 9.9-19.2 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 5 assignments used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 3.3-5.1 1185/2.5=93, 5.8=76...(5) HA GLU 81 - HE ARG 348 far 0 100 0 - 6.7-25.1 HD3 PRO 112 - HE ARG 348 far 0 65 0 - 7.2-22.9 HA2 GLY 110 - HE ARG 348 far 0 93 0 - 9.3-28.5 HD3 PRO 112 - HE ARG 48 far 0 65 0 - 9.9-12.3 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 - 6.0-9.2 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.50 A increased from 3.11 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HA PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 4.5-10.1 Violated in 0 structures by 0.00 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 - 6.2-11.0 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 59 65 100 91 1.9-3.7 3.9/51=73, 2633/1631=45...(5) HA ARG 44 - HA PRO 40 far 0 100 0 - 6.3-7.4 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 3.9-3.9 3.8=100 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.7-8.2 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 9.7-13.2 HG3 GLU 67 - HA PRO 40 far 0 95 0 - 9.9-12.4 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 3.6-3.6 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 3 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 - 7.5-10.4 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.2-9.1 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 2.9-2.9 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 2.2-2.4 3.0=100 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 6.5-8.8 QG PRO 38 - HA GLU 41 far 0 99 0 - 7.7-8.5 HG LEU 68 - HA GLU 41 far 0 96 0 - 9.3-12.6 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 4 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.6 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 7.1-9.1 HG LEU 87 - HA GLU 41 far 0 95 0 - 8.0-10.1 QE MET 83 - HA GLU 41 far 0 78 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.42 A increased from 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-4.2 4.0=100 HB2 LEU 87 - HA GLU 41 far 0 97 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 SER 79 - HB2 GLU 341 far 0 81 0 - 7.9-34.9 HA SER 79 - HB2 GLU 341 far 0 81 0 - 9.4-35.3 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 4 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 - 7.7-10.8 HB3 ARG 74 - HB2 GLU 341 far 0 100 0 - 9.7-37.6 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.76 A increased from 2.59 A): 1 out of 1 assignment used, quality = 0.84: * HG2 GLU 41 + HB2 GLU 41 OK 84 100 100 84 2.5-2.7 3.0=77, 734/736=32 Violated in 1 structures by 0.01 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 SER 79 - HB3 GLU 341 far 0 81 0 - 6.4-35.6 HA SER 79 - HB3 GLU 341 far 0 81 0 - 7.8-35.9 HA SER 79 - HB3 ARG 74 far 0 70 0 - 8.9-9.8 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 5 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 5.6-8.9 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 6.5-9.0 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 8.3-12.1 HB2 GLU 41 - HB3 ARG 374 far 0 93 0 - 9.7-37.6 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 1 assignment used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 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 - 3.6-3.8 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 6 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA2 GLY 39 - QB ALA 42 far 0 100 0 - 3.2-3.9 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.6-3.8 HA GLU 114 - QB ALA 402 far 0 35 0 - 5.6-26.0 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.2-8.9 HA LEU 96 - QB ALA 102 far 0 64 0 - 7.7-8.6 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 13 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 24 94 35 72 2.6-5.4 2.1/1581=47, 3.0/1583=34...(4) HG2 LYS 80 - HA ALA 342 far 0 87 0 - 3.6-31.7 HG LEU 45 - HA ALA 43 far 0 99 0 - 3.9-8.0 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 QG ARG 48 - HA ALA 43 far 0 98 0 - 6.5-9.3 HG2 LYS 80 - HA ALA 343 far 0 95 0 - 6.9-27.6 QG ARG 48 - HA ALA 42 far 0 92 0 - 7.4-10.7 QG ARG 74 - HA ALA 43 far 0 76 0 - 7.9-9.8 QG ARG 66 - HA ALA 343 far 0 87 0 - 9.1-22.0 HG LEU 45 - HA ALA 343 far 0 99 0 - 9.4-38.7 QG ARG 74 - HA ALA 42 far 0 68 0 - 10.0-11.9 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 14 83 18 - 3.3-4.2 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 5.6-6.9 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 7 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 97 100 100 97 2.4-2.8 3.0=90, 884/883=38...(8) HG LEU 62 - HB2 LEU 362 far 2 100 3 - 3.4-9.7 QB ALA 115 - HB2 LEU 62 far 0 91 0 - 3.6-8.3 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 6.1-11.8 HB3 LEU 93 - HB2 LEU 362 far 0 80 0 - 6.9-17.5 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 7.1-12.8 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 13 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 95 - HB2 LEU 362 far 15 100 15 - 1.5-10.2 HG2 LYS 80 - HB2 LEU 345 far 2 99 3 - 3.1-31.4 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 4.3-6.3 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 4.5-8.7 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 4.7-7.7 QG ARG 66 - HB2 LEU 362 far 0 73 0 - 4.9-12.0 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.6-6.1 QG ARG 48 - HB2 LEU 362 far 0 100 0 - 8.2-17.4 QG ARG 66 - HB2 LEU 345 far 0 73 0 - 8.4-23.6 QB ALA 43 - HB2 LEU 345 far 0 99 0 - 9.2-31.5 QG ARG 48 - HB2 LEU 62 far 0 100 0 - 9.5-13.0 QG ARG 74 - HB2 LEU 345 far 0 60 0 - 9.8-33.6 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 7 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB LEU 84 - HB3 LEU 345 far 3 100 3 - 3.0-26.4 QB ARG 48 - HB3 LEU 45 far 0 65 0 - 4.6-6.1 QD LYS 80 - HB3 LEU 345 far 0 93 0 - 4.6-29.5 QE MET 83 - HB3 LEU 345 far 0 87 0 - 7.1-30.4 HB2 LEU 86 - HB3 LEU 345 far 0 98 0 - 8.1-34.5 HG2 ARG 70 - HB3 LEU 345 far 0 97 0 - 8.4-34.1 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 7 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 80 - HB3 LEU 345 far 2 99 3 - 3.5-32.1 QG ARG 48 - HB3 LEU 45 far 0 100 0 - 4.1-7.1 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 6.6-7.2 QG ARG 66 - HB3 LEU 345 far 0 73 0 - 7.9-23.6 QB ALA 43 - HB3 LEU 345 far 0 99 0 - 8.1-31.5 QG ARG 74 - HB3 LEU 345 far 0 60 0 - 9.7-33.7 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 17 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 1 56 3 - 3.6-10.5 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 5.4-7.8 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 6.8-15.2 HB2 LEU 65 - HA GLN 359 far 0 39 0 - 6.9-12.2 HG LEU 118 - HA GLN 59 far 0 53 0 - 6.9-11.1 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.0-10.8 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 7.0-10.3 HB2 LEU 93 - HA GLN 359 far 0 56 0 - 7.5-17.3 HB3 GLN 101 - HA GLN 359 far 0 33 0 - 7.9-19.9 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 8.5-12.1 HB3 PRO 112 - HA ARG 346 far 0 90 0 - 8.8-22.3 HB3 GLU 81 - HA ARG 346 far 0 92 0 - 8.8-28.0 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 9.0-12.4 QB ARG 46 - HA GLN 359 far 0 58 0 - 9.2-16.6 HB2 LEU 65 - HA ARG 346 far 0 78 0 - 9.3-26.4 HG LEU 118 - HA GLN 359 far 0 53 0 - 9.4-17.2 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 5 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.1-2.3 3.3=100 QG ARG 48 - HA ARG 46 far 0 60 0 - 4.6-7.3 HG2 LYS 80 - HA ARG 346 far 0 71 0 - 6.7-29.8 HB3 MET 83 - HA ARG 346 far 0 89 0 - 9.3-32.6 QG ARG 48 - HA GLN 359 far 0 28 0 - 9.8-15.2 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 11 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-3.7 1170=100, 661/2.9=69...(5) HD3 PRO 97 - HA GLN 359 far 0 44 0 - 5.8-17.1 HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.9-6.3 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 6.1-8.1 HB2 PHE 50 - HA GLN 359 far 0 57 0 - 6.1-11.4 HB2 PHE 50 - HA GLN 59 far 0 57 0 - 8.4-13.7 HD2 ARG 70 - HA ARG 346 far 0 68 0 - 8.6-31.5 HB2 PHE 47 - HA GLN 359 far 0 43 0 - 8.6-15.7 QD ARG 103 - HA GLN 59 far 0 53 0 - 9.1-16.4 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 9.3-11.2 HD2 ARG 70 - HA GLN 359 far 0 33 0 - 9.5-21.1 Violated in 0 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 1 out of 13 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 6 29 23 - 2.2-4.6 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 4.5-15.8 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.3-6.8 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 6.7-9.3 QA GLY 121 - QB ARG 346 far 0 100 0 - 7.3-24.0 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.4-8.0 HD2 PRO 75 - QB ARG 346 far 0 85 0 - 7.6-29.1 HA GLN 71 - QB ARG 46 far 0 100 0 - 8.0-10.7 HB3 SER 111 - QB ARG 346 far 0 95 0 - 9.1-20.9 HA GLN 59 - QB ARG 346 far 0 71 0 - 9.2-16.6 QA GLY 127 - QB ARG 346 far 0 95 0 - 9.3-33.9 HA GLN 91 - QB ARG 46 far 0 97 0 - 9.4-11.0 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 5 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.0 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 5.3-7.8 HG2 LYS 80 - QB ARG 346 far 0 71 0 - 6.3-25.7 HB3 MET 83 - QB ARG 346 far 0 89 0 - 9.6-28.0 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 7 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.1 2.3=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 99 1.9-3.3 3.4=99 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.4-4.9 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.9-8.0 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.4-9.8 HD2 ARG 70 - QB ARG 346 far 0 68 0 - 7.4-28.2 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 8.3-12.5 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): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 PHE 50 + HA PHE 47 OK 75 93 95 84 3.2-5.8 2014/2379=61, 2013/2486=60 QD ARG 46 - HA PHE 47 far 15 85 18 - 2.6-6.2 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 4 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.9-3.0 3.0=100 HD3 ARG 66 - HA PHE 347 far 0 100 0 - 5.5-22.2 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 8.9-10.3 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 9.4-12.4 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 2.2-2.3 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 4 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 347 far 2 100 3 - 5.5-21.6 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 9.0-11.4 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 9.3-10.8 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 4 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.9-3.0 3.0=100 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 8.9-10.3 HA3 GLY 57 - HB3 PHE 392 far 0 65 0 - 9.4-13.5 HA3 GLY 57 - HB3 PHE 92 far 0 65 0 - 9.6-11.9 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 7 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 46 - HB3 PHE 47 far 2 85 3 - 3.2-6.4 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 4.9-9.7 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 5.9-8.6 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 7.8-15.8 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 9.3-10.8 QD ARG 103 - HB3 PHE 92 far 0 33 0 - 9.9-15.2 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 5 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 66 - HA CYS 349 far 5 99 5 - 4.6-22.7 HB3 PHE 92 - HA CYS 349 far 0 57 0 - 5.7-21.2 HB2 PHE 92 - HA CYS 349 far 0 81 0 - 6.7-22.1 HB3 PHE 92 - HA CYS 49 far 0 57 0 - 9.4-11.9 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 - 5.7-6.5 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 - 6.9-8.5 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 2.2-3.0 3.0=100 QD ARG 103 - HA GLU 99 far 7 74 10 - 3.3-7.6 QD ARG 46 - HA PHE 50 far 0 100 0 - 6.2-9.3 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.4-7.0 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 6.8-8.6 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 1 assignment used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 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 5 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 64 - HB2 PHE 350 far 0 81 0 - 5.4-20.3 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 5.5-8.4 HD2 PRO 112 - HB2 PHE 350 far 0 99 0 - 6.8-17.9 HD2 PRO 112 - HB2 PHE 50 far 0 99 0 - 9.2-15.5 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 - 9.4-12.8 HB3 PHE 50 - HB2 PHE 350 far 0 100 0 - 9.9-20.8 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 5 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 5.7-7.7 HA GLN 64 - HB3 PHE 350 far 0 81 0 - 6.4-20.9 HD2 PRO 112 - HB3 PHE 350 far 0 99 0 - 8.3-18.2 HD2 PRO 112 - HB3 PHE 50 far 0 99 0 - 9.4-14.8 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 4 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 far 0 93 0 - 4.7-7.1 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 6.3-10.2 HB2 PHE 50 - HB3 PHE 350 far 0 100 0 - 9.9-20.8 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 2.6-2.9 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 2.6-2.9 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 8 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 ASP 120 - HA TYR 352 far 0 83 0 - 4.7-12.8 QB TYR 52 - HA TYR 352 far 0 100 0 - 6.0-10.1 HB2 ASP 120 - HA GLN 364 far 0 51 0 - 6.5-21.7 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 7.2-8.9 QB TYR 52 - HA GLN 64 far 0 71 0 - 7.6-10.3 QB TYR 52 - HA GLN 364 far 0 71 0 - 8.6-15.7 HB2 ASP 120 - HA TYR 52 far 0 83 0 - 8.7-14.7 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 8 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.2 2.5=100 HD2 PRO 58 - QB TYR 52 far 15 97 15 - 4.0-7.6 HD2 PRO 58 - QB TYR 352 far 12 97 13 - 3.1-8.1 HA TYR 52 - QB TYR 352 far 0 100 0 - 6.0-10.1 HA ALA 63 - QB TYR 352 far 0 100 0 - 6.3-13.4 HA GLN 64 - QB TYR 52 far 0 85 0 - 7.6-10.3 HA GLN 64 - QB TYR 352 far 0 85 0 - 8.6-15.7 HA ALA 63 - QB TYR 52 far 0 100 0 - 8.7-10.4 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 21 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLN 101 - HA ALA 417 far 7 72 10 - 2.9-24.3 HB3 PRO 98 - HA ALA 417 far 7 89 8 - 3.3-27.2 HG LEU 93 - HA ALA 417 far 0 72 0 - 4.7-21.2 QB ARG 123 - HA GLU 353 far 0 100 0 - 5.2-16.2 HB2 GLU 53 - HA GLU 353 far 0 100 0 - 6.3-12.6 HB VAL 104 - HA ALA 117 far 0 96 0 - 6.8-8.5 QB ARG 123 - HA ALA 117 far 0 99 0 - 6.8-8.6 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.5-9.1 HB VAL 104 - HA ALA 417 far 0 96 0 - 7.6-23.9 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 7.9-10.8 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 8.5-12.4 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 8.5-11.1 HB2 LEU 65 - HA ALA 417 far 0 62 0 - 8.6-17.7 QB ARG 123 - HA ALA 417 far 0 99 0 - 8.6-23.2 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 8.6-20.2 QB ARG 123 - HA GLU 53 far 0 100 0 - 8.7-12.5 HB2 GLU 53 - HA ALA 417 far 0 99 0 - 8.9-19.7 HB2 ARG 103 - HA ALA 417 far 0 75 0 - 9.0-26.8 HG LEU 93 - HA ALA 117 far 0 72 0 - 9.5-12.1 HB3 PRO 126 - HA GLU 353 far 0 99 0 - 9.9-27.7 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 14 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.3-3.3 3.4=100 HB2 GLU 60 - HA ALA 417 far 8 67 13 - 3.5-17.8 HB3 GLN 64 - HA ALA 417 far 7 95 8 - 3.8-20.6 HB2 GLU 60 - HA GLU 353 far 2 71 3 - 3.5-14.3 QG GLU 53 - HA GLU 353 far 0 100 0 - 4.8-12.8 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 5.4-10.4 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.6-6.5 QB GLU 67 - HA ALA 417 far 0 57 0 - 6.6-20.4 QG GLU 53 - HA ALA 417 far 0 98 0 - 6.8-15.5 HB2 GLU 60 - HA ALA 117 far 0 67 0 - 7.0-13.3 HB3 GLN 64 - HA GLU 353 far 0 97 0 - 8.0-22.0 HB2 LEU 68 - HA ALA 417 far 0 93 0 - 8.3-21.8 QG GLU 90 - HA ALA 417 far 0 94 0 - 8.4-21.0 QB GLN 71 - HA ALA 417 far 0 95 0 - 8.9-25.8 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 9 assignments used, quality = 0.98: * HA GLU 53 + QG GLU 53 OK 98 100 100 98 2.3-3.3 3.4=87, 3.0/2093=48...(9) HA THR 56 - QG GLU 353 far 6 83 8 - 1.9-12.5 HA THR 56 - QG GLU 53 far 6 83 8 - 3.5-6.1 HA GLU 60 - QG GLU 353 far 0 97 0 - 4.2-14.6 HA GLU 53 - QG GLU 353 far 0 100 0 - 4.8-12.8 HA2 GLY 57 - QG GLU 353 far 0 71 0 - 5.2-9.4 HA GLU 60 - QG GLU 53 far 0 97 0 - 5.3-10.7 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.7-8.5 HA ALA 117 - QG GLU 353 far 0 99 0 - 6.8-15.5 Violated in 2 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.4 2.5=100 QB ARG 123 - QG GLU 353 far 8 100 8 - 1.8-15.1 HB2 GLU 53 - QG GLU 353 far 3 100 3 - 2.7-12.5 HB3 PRO 126 - QG GLU 353 far 0 99 0 - 9.0-25.4 QB ARG 123 - QG GLU 53 far 0 100 0 - 9.1-13.2 HB3 GLN 101 - QG GLU 53 far 0 76 0 - 9.3-11.9 HB2 ARG 103 - QG GLU 353 far 0 78 0 - 9.6-19.2 HB3 PRO 98 - QG GLU 53 far 0 92 0 - 9.6-12.7 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 11 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 PRO 97 - HA GLU 354 far 0 89 0 - 3.9-14.4 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 3.9-6.5 QB GLU 54 - HA GLU 354 far 0 100 0 - 4.0-12.5 QB GLU 99 - HA GLU 54 far 0 63 0 - 5.5-8.6 HB3 GLU 60 - HA GLU 354 far 0 95 0 - 5.5-14.5 QB GLU 99 - HA GLU 354 far 0 63 0 - 5.7-15.9 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 7.8-12.2 HB2 ARG 103 - HA GLU 54 far 0 78 0 - 8.8-14.0 HB3 PRO 98 - HA GLU 354 far 0 60 0 - 9.6-20.2 HB3 PRO 98 - HA GLU 54 far 0 60 0 - 10.0-12.6 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 8 assignments used, quality = 1.00: * QG GLU 54 + HA GLU 54 OK 100 100 100 100 2.1-3.1 2188=99, 1344/2.9=35...(6) QG GLU 54 - HA GLU 354 far 18 100 18 - 3.0-13.2 HG2 PRO 97 - HA GLU 54 far 0 83 0 - 4.3-6.7 HG2 PRO 97 - HA GLU 354 far 0 83 0 - 4.6-15.2 HB VAL 119 - HA GLU 54 far 0 99 0 - 5.7-9.9 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 6.0-9.0 HG2 PRO 58 - HA GLU 354 far 0 100 0 - 7.1-16.4 HB VAL 119 - HA GLU 354 far 0 99 0 - 8.4-17.0 Violated in 0 structures by 0.00 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 12 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.1-2.4 2.5=100 HD2 PRO 97 - QB GLU 54 far 12 95 13 - 3.5-5.9 HA GLU 54 - QB GLU 354 far 0 100 0 - 4.0-12.5 HD3 PRO 58 - QB GLU 354 far 0 90 0 - 4.3-15.2 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 5.2-8.0 QA GLY 128 - QB GLU 354 far 0 99 0 - 6.0-25.6 HD3 PRO 98 - QB GLU 354 far 0 100 0 - 6.0-15.6 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 6.4-9.0 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 6.6-12.1 QA GLY 128 - QB GLU 54 far 0 99 0 - 8.1-19.8 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 9.6-18.8 HD2 PRO 126 - QB GLU 354 far 0 98 0 - 9.8-23.8 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 9 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 PRO 97 - QB GLU 54 far 8 83 10 - 2.6-6.9 QG GLU 54 - QB GLU 354 far 8 100 8 - 1.7-12.9 HB VAL 119 - QB GLU 54 far 0 99 0 - 5.3-10.9 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 5.7-14.5 HG2 PRO 58 - QB GLU 354 far 0 100 0 - 6.3-16.6 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 7.2-10.0 HB VAL 119 - QB GLU 354 far 0 99 0 - 8.9-16.9 HB2 GLN 64 - QB GLU 354 far 0 85 0 - 9.8-19.7 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 2 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 55 - HA ALA 355 far 0 100 0 - 3.5-10.2 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 6 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 55 - QB ALA 355 far 0 100 0 - 3.5-10.2 HB THR 56 - QB ALA 55 far 0 97 0 - 3.7-5.4 HA THR 56 - QB ALA 55 far 0 68 0 - 3.7-4.1 HA THR 56 - QB ALA 355 far 0 68 0 - 4.8-10.4 HB THR 56 - QB ALA 355 far 0 97 0 - 5.4-9.7 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 7 assignments used, quality = 0.64: * HB THR 56 + HA THR 56 OK 64 100 73 88 2.6-3.0 3.0=50, 2.1/111=38...(11) HA ALA 55 - HA THR 56 far 0 97 0 - 4.5-4.8 HA ALA 61 - HA THR 356 far 0 68 0 - 5.1-14.5 HB THR 56 - HA THR 356 far 0 100 0 - 5.4-12.2 HA ALA 55 - HA THR 356 far 0 97 0 - 6.5-11.3 HA ALA 61 - HA THR 56 far 0 68 0 - 7.2-10.2 HA LEU 122 - HA THR 356 far 0 83 0 - 8.2-20.0 Violated in 20 structures by 0.51 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.1-3.1 704=86, 2.1/110=78...(14) QG2 THR 56 - HA THR 356 far 0 100 0 - 4.1-9.9 HG3 GLN 91 - HA THR 356 far 0 100 0 - 10.0-18.2 Violated in 4 structures by 0.01 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 3.07 A increased from 2.59 A): 1 out of 7 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLU 53 - HB THR 56 far 0 83 0 - 3.7-5.3 HA GLU 53 - HB THR 356 far 0 83 0 - 4.4-13.1 HA ALA 55 - HB THR 56 far 0 68 0 - 5.3-5.9 HA THR 56 - HB THR 356 far 0 100 0 - 5.4-12.2 HA ALA 117 - HB THR 356 far 0 96 0 - 6.7-19.1 HA ALA 55 - HB THR 356 far 0 68 0 - 6.7-11.2 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 2 assignments used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 56 - HB THR 356 far 5 100 5 - 2.7-10.2 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 8 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 14 95 15 - 3.6-6.8 HG2 GLU 60 - HA PRO 358 far 2 95 3 - 4.6-12.4 HB2 PRO 58 - HA PRO 358 far 0 100 0 - 6.4-13.2 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 6.4-8.8 HG2 GLU 67 - HA PRO 358 far 0 85 0 - 8.1-19.0 HG2 GLN 101 - HA PRO 358 far 0 85 0 - 8.7-17.5 QG GLN 105 - HA PRO 58 far 0 99 0 - 9.2-12.4 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 11 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 6.2-8.2 HG3 PRO 97 - HA PRO 358 far 0 71 0 - 6.3-15.5 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 6.9-8.9 HB3 PRO 58 - HA PRO 358 far 0 100 0 - 6.9-13.3 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 7.5-10.2 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 7.7-10.4 HB2 GLN 101 - HA PRO 358 far 0 87 0 - 8.0-16.8 QB GLU 99 - HA PRO 58 far 0 60 0 - 8.9-11.4 QB GLU 99 - HA PRO 358 far 0 60 0 - 9.8-17.2 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 10.0-13.8 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 3 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 58 - HA PRO 358 poor 6 100 20 29 4.1-13.9 2.3/2152=15, 2166/169=6...(4) HG3 GLU 113 - HA PRO 58 far 0 60 0 - 8.3-13.1 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 2 assignments used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 58 - HB2 PRO 358 far 0 100 0 - 6.4-13.2 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 14 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 358 far 0 71 0 - 5.1-18.1 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 5.8-19.1 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 6.0-9.3 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 6.5-8.7 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 6.6-10.4 HB3 PRO 58 - HB2 PRO 358 far 0 100 0 - 6.9-15.3 HG3 GLN 101 - HB2 PRO 358 far 0 78 0 - 7.8-21.2 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 8.1-10.2 QB GLU 99 - HB2 PRO 358 far 0 60 0 - 8.3-19.6 HG3 PRO 98 - HB2 PRO 358 far 0 65 0 - 8.3-23.5 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 9.0-11.6 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 9.6-13.6 QB GLN 105 - HB2 PRO 58 far 0 83 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 1 out of 11 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 far 10 98 10 - 2.1-6.3 HG2 PRO 58 - HB2 PRO 358 far 0 100 0 - 6.0-15.6 HB2 GLN 64 - HB2 PRO 358 far 0 78 0 - 6.0-15.4 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 6.3-19.1 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 6.4-11.8 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 7.5-10.0 QG GLU 54 - HB2 PRO 358 far 0 100 0 - 7.7-16.2 HG3 GLU 67 - HB2 PRO 358 far 0 99 0 - 8.3-21.4 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 8.5-12.3 HB2 LEU 89 - HB2 PRO 58 far 0 100 0 - 8.8-12.0 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 2 assignments used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 58 - HB3 PRO 358 far 0 100 0 - 6.9-13.3 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 9 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 358 far 0 95 0 - 4.9-14.3 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 5.5-8.9 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 5.8-8.7 HG2 GLN 101 - HB3 PRO 358 far 0 85 0 - 6.7-19.6 HB2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.9-15.3 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 8.1-12.2 HG2 GLU 67 - HB3 PRO 358 far 0 85 0 - 8.4-20.9 HB2 PRO 98 - HB3 PRO 358 far 0 99 0 - 9.9-24.0 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 11 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HB3 PRO 58 OK 28 98 30 95 2.1-5.3 2.1/2140=40, 2.1/2139=33...(15) QG GLU 54 - HB3 PRO 58 far 0 100 0 - 5.0-10.7 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 6.1-8.2 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 6.3-18.4 HG2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.4-15.9 QG GLU 54 - HB3 PRO 358 far 0 100 0 - 7.5-15.5 HB2 GLN 64 - HB3 PRO 358 far 0 78 0 - 7.6-16.5 HG3 GLU 67 - HB3 PRO 358 far 0 99 0 - 9.8-21.7 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 9.8-13.6 HB VAL 119 - HB3 PRO 358 far 0 98 0 - 10.0-18.1 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): 2 out of 23 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 59 + HA GLN 359 OK 45 100 58 79 0.6-10.2 130=31, 2211/3.0=12...(20) HB2 GLU 60 - HA GLN 359 far 14 90 15 - 1.7-12.1 QB GLU 67 - HA GLN 359 far 2 96 3 - 3.5-15.2 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 4.3-6.5 QB GLU 67 - HA ARG 346 far 0 52 0 - 4.7-25.1 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.2-6.2 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 5.8-10.3 QB GLU 114 - HA GLN 59 far 0 100 0 - 6.1-11.1 QB GLU 85 - HA ARG 346 far 0 50 0 - 6.7-24.0 QB PRO 75 - HA ARG 346 far 0 40 0 - 6.7-28.0 HG3 PRO 97 - HA GLN 359 far 0 97 0 - 7.2-18.6 QB GLN 59 - HA ARG 346 far 0 58 0 - 8.1-15.7 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 8.1-12.3 QB GLU 67 - HA GLN 59 far 0 96 0 - 8.4-11.6 HG2 PRO 109 - HA GLN 59 far 0 100 0 - 8.9-12.2 QG GLU 90 - HA GLN 359 far 0 57 0 - 9.0-16.9 HB2 PRO 112 - HA ARG 346 far 0 52 0 - 9.2-20.6 QB GLU 114 - HA GLN 359 far 0 100 0 - 9.2-16.2 QB GLU 67 - HA ARG 46 far 0 52 0 - 9.3-12.3 HB2 LEU 118 - HA GLN 359 far 0 97 0 - 9.8-18.0 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 9.9-12.0 QG GLU 90 - HA ARG 46 far 0 27 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 4.16 A increased from 3.70 A): 2 out of 9 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-4.2 3.8=100 HG2 GLN 59 + HA GLN 359 OK 35 100 43 82 1.9-12.6 2.5/130=27, 2204=24...(14) HG3 GLN 64 - HA GLN 359 far 2 83 3 - 3.4-12.1 HG3 GLN 64 - HA GLN 59 far 0 83 0 - 6.8-9.8 HG2 GLN 59 - HA ARG 346 far 0 58 0 - 7.3-16.7 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 7.8-12.3 HG3 GLN 64 - HA ARG 346 far 0 41 0 - 8.5-26.8 HB3 CYS 69 - HA ARG 346 far 0 56 0 - 9.0-29.5 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 9.5-10.9 Violated in 1 structures by 0.00 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 2 out of 14 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLN 59 + QB GLN 359 OK 46 100 58 80 0.6-10.2 128=31, 2215/881=18...(20) HA PRO 112 - QB GLN 359 far 0 73 0 - 5.1-10.3 HA PRO 112 - QB GLN 59 far 0 73 0 - 5.8-9.2 QA GLY 127 - QB GLN 59 far 0 96 0 - 5.8-21.1 HA ALA 115 - QB GLN 59 far 0 85 0 - 6.0-11.1 HA LEU 89 - QB GLN 359 far 0 83 0 - 6.2-11.2 HA ALA 115 - QB GLN 359 far 0 85 0 - 6.7-14.8 HA GLN 91 - QB GLN 359 far 0 93 0 - 7.0-12.0 HA LEU 89 - QB GLN 59 far 0 83 0 - 7.3-10.6 QA GLY 121 - QB GLN 59 far 0 81 0 - 7.7-11.7 HA ARG 46 - QB GLN 359 far 0 71 0 - 8.1-15.7 HA GLN 71 - QB GLN 359 far 0 76 0 - 8.9-19.4 QA GLY 121 - QB GLN 359 far 0 81 0 - 9.1-17.9 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 5 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLN 59 - QB GLN 359 far 10 100 10 - 3.0-11.5 HG3 GLN 64 - QB GLN 359 far 4 83 5 - 1.0-9.3 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 5.9-9.4 HB3 CYS 69 - QB GLN 359 far 0 99 0 - 8.0-13.7 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 29 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 99 100 100 99 2.5-3.0 3.0=88, 2250/3.0=40...(15) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 QB GLN 59 - HA GLU 360 far 16 90 18 - 2.5-9.3 HB2 GLU 60 - HA GLU 360 far 3 100 3 - 1.6-11.0 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 3.5-11.9 QB GLN 59 - HA GLU 60 far 0 90 0 - 3.5-4.4 QG GLU 53 - HA GLU 360 far 0 65 0 - 4.2-14.6 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 4.3-16.2 QB GLN 59 - HA GLU 367 far 0 78 0 - 4.4-14.5 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.5-8.2 QB GLN 71 - HA GLU 67 far 0 79 0 - 4.7-6.1 QG GLU 53 - HA GLU 60 far 0 65 0 - 5.3-10.7 QB GLU 67 - HA GLU 360 far 0 100 0 - 5.5-15.9 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 5.9-19.0 QB GLU 114 - HA GLU 367 far 0 84 0 - 6.1-21.7 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 6.6-10.1 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.7-8.1 HB2 PRO 112 - HA GLU 367 far 0 52 0 - 6.7-17.2 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.1-10.4 QB GLU 114 - HA GLU 360 far 0 96 0 - 7.3-17.1 QG GLU 90 - HA GLU 367 far 0 81 0 - 7.8-20.9 QB GLU 85 - HA GLU 367 far 0 91 0 - 8.2-20.2 HG2 PRO 109 - HA GLU 360 far 0 83 0 - 8.5-17.9 HB2 PRO 112 - HA GLU 67 far 0 52 0 - 8.8-11.7 QB GLU 114 - HA GLU 60 far 0 96 0 - 8.9-15.3 QB GLU 85 - HA GLU 67 far 0 91 0 - 9.6-11.6 QB GLU 85 - HA GLU 360 far 0 100 0 - 9.7-17.2 QB GLN 59 - HA GLU 67 far 0 78 0 - 9.8-13.3 HB2 GLU 60 - HA GLU 367 far 0 91 0 - 9.9-19.9 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.71 A increased from 3.49 A): 1 out of 12 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-4.2 2227=93, 138/3.0=70...(13) HG2 GLU 60 - HA GLU 360 far 5 100 5 - 3.7-12.4 HB2 PRO 58 - HA GLU 360 lone 4 95 23 16 2.8-12.1 2132/1624=6, 4.0/831=4...(5) HB2 PRO 58 - HA GLU 60 far 0 95 0 - 6.9-8.0 HG2 GLU 85 - HA GLU 367 far 0 78 0 - 7.5-20.5 HG2 GLU 114 - HA GLU 367 far 0 78 0 - 8.1-24.8 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 8.1-20.4 HG2 GLU 81 - HA GLU 367 far 0 85 0 - 8.2-20.5 HG2 GLU 85 - HA GLU 360 far 0 90 0 - 8.6-18.9 HG2 GLU 85 - HA GLU 67 far 0 78 0 - 9.4-11.8 HB2 PRO 58 - HA GLU 367 far 0 82 0 - 9.7-20.2 HG2 GLU 60 - HA GLU 367 far 0 91 0 - 10.0-20.2 Violated in 1 structures by 0.03 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 20 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.5-3.0 3.0=96, 3.0/2250=43...(14) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.2 2.5=100 HA2 GLY 57 - HB2 GLU 60 far 7 92 8 - 3.3-5.5 HA GLU 60 - HB2 GLU 360 far 3 100 3 - 1.6-11.0 HA GLU 53 - HB2 GLU 360 far 2 97 3 - 3.5-14.3 HA2 GLY 57 - HB2 GLU 360 far 2 92 3 - 3.3-11.7 HA ALA 117 - HB2 GLU 360 far 2 87 3 - 3.5-17.8 HA ALA 117 - HB3 GLN 364 far 0 43 0 - 3.8-20.6 HA GLU 60 - HB3 GLN 364 far 0 56 0 - 4.3-16.2 HA2 GLY 57 - HB3 GLN 364 far 0 47 0 - 4.4-15.8 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 4.5-8.2 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 5.4-10.4 HA GLU 60 - QB GLU 367 far 0 98 0 - 5.5-15.9 HA ALA 117 - QB GLU 367 far 0 82 0 - 6.6-20.4 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.7-8.1 HA ALA 117 - HB2 GLU 60 far 0 87 0 - 7.0-13.3 HA GLU 60 - QB GLU 67 far 0 98 0 - 7.1-10.4 HA2 GLY 57 - QB GLU 367 far 0 87 0 - 7.8-17.4 HA GLU 53 - HB3 GLN 364 far 0 52 0 - 8.0-22.0 HA GLU 67 - HB2 GLU 360 far 0 97 0 - 9.9-19.9 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; 2.92 A increased from 2.74 A): 1 out of 17 assignments used, quality = 0.99: * HG2 GLU 60 + HB2 GLU 60 OK 99 100 100 99 2.2-3.0 3.0=91, 135/3.0=33...(13) HB2 PRO 58 - HB2 GLU 360 far 2 95 3 - 3.3-12.9 HG2 GLU 60 - HB2 GLU 360 far 0 100 0 - 3.8-11.9 HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 4.1-9.4 HG2 GLU 60 - HB3 GLN 364 far 0 56 0 - 4.2-18.4 HG2 GLU 114 - QB GLU 367 far 0 86 0 - 5.6-21.1 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 5.9-7.6 HG2 GLU 85 - QB GLU 367 far 0 86 0 - 6.3-18.4 HB2 PRO 58 - QB GLU 367 far 0 90 0 - 6.6-16.8 HG2 GLU 81 - QB GLU 367 far 0 93 0 - 6.6-19.6 HG2 GLU 60 - QB GLU 367 far 0 98 0 - 6.9-17.0 HB2 PRO 58 - HB3 GLN 364 far 0 49 0 - 7.0-16.9 HG2 GLU 114 - HB3 GLN 364 far 0 45 0 - 7.2-24.8 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.9-12.8 HG2 GLU 85 - QB GLU 67 far 0 86 0 - 9.4-11.6 HG2 GLU 114 - HB2 GLU 360 far 0 90 0 - 9.5-21.9 HG2 GLU 85 - HB3 GLN 364 far 0 45 0 - 9.9-18.9 Violated in 5 structures by 0.02 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 13 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 - 5.5-5.7 HG LEU 96 - HA ALA 61 far 0 85 0 - 5.6-11.3 QB ALA 61 - HA ALA 361 far 0 100 0 - 5.6-10.6 HB3 GLU 113 - HA ARG 408 far 0 46 0 - 6.8-24.0 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 6.9-15.5 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 7.0-9.2 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 7.1-9.6 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 7.3-8.7 HB3 GLU 113 - HA ALA 61 far 0 71 0 - 7.5-14.5 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 8.9-13.1 HG LEU 96 - HA ALA 361 far 0 85 0 - 9.3-12.5 HB3 PRO 112 - HA ARG 108 far 0 63 0 - 9.9-12.7 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 6 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 361 far 0 68 0 - 3.7-11.6 HB THR 56 - QB ALA 61 far 0 68 0 - 4.8-7.5 HA ALA 61 - QB ALA 361 far 0 100 0 - 5.6-10.6 HB2 SER 111 - QB ALA 61 far 0 99 0 - 9.2-11.2 HA ARG 123 - QB ALA 61 far 0 97 0 - 9.5-13.6 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 15 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.6-3.0 3.0=100 QB LEU 84 - HA LEU 345 far 0 82 0 - 4.6-25.0 HB2 LEU 62 - HA LEU 362 far 0 100 0 - 6.2-9.8 QD LYS 80 - HA LEU 345 far 0 76 0 - 6.3-27.8 QB LEU 84 - HA LEU 62 far 0 100 0 - 6.5-8.6 HG2 ARG 70 - HA LEU 345 far 0 79 0 - 6.8-31.7 HG LEU 89 - HA LEU 62 far 0 81 0 - 6.9-10.0 HG3 PRO 109 - HA LEU 62 far 0 100 0 - 8.2-11.3 QE MET 83 - HA LEU 345 far 0 60 0 - 9.1-28.9 QD LYS 80 - HA LEU 62 far 0 97 0 - 9.1-14.2 HB2 LEU 86 - HA LEU 345 far 0 75 0 - 9.5-33.2 HG2 ARG 70 - HA LEU 62 far 0 99 0 - 9.8-14.8 HG LEU 89 - HA LEU 362 far 0 81 0 - 9.9-17.3 HG LEU 89 - HA LEU 345 far 0 60 0 - 10.0-28.2 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 8 assignments used, quality = 0.96: HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.6 3.0=100 * HG LEU 62 + HA LEU 62 OK 77 100 78 100 2.4-4.2 3.7=79, 2.1/779=71...(16) QB ALA 115 - HA LEU 62 far 0 96 0 - 4.4-7.3 HG LEU 62 - HA LEU 362 far 0 100 0 - 5.4-10.0 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 7.0-11.4 QB ALA 115 - HA LEU 362 far 0 96 0 - 8.3-12.7 HB3 LEU 93 - HA LEU 362 far 0 73 0 - 8.5-17.8 QB ALA 115 - HA LEU 345 far 0 75 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.5-4.1 4.0=100 QD1 LEU 62 + HA LEU 362 OK 33 100 38 88 3.8-6.5 2260/779=33, 151/2.9=23...(12) QD1 LEU 62 - HA LEU 345 far 0 83 0 - 9.7-17.1 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 7 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.3-3.3 779=100, 2361/2368=37...(28) HB3 ARG 44 - HA LEU 45 far 6 79 8 - 3.8-5.7 QD2 LEU 62 - HA LEU 362 far 0 100 0 - 4.6-7.3 QD2 LEU 62 - HA LEU 345 far 0 83 0 - 7.6-17.7 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.2-12.0 QD1 LEU 73 - HA LEU 345 far 0 82 0 - 8.5-27.4 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 8.9-11.7 Violated in 2 structures by 0.01 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 2 out of 20 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.6-3.0 3.0=100 HA GLU 113 - HB2 LEU 62 far 13 89 15 - 2.0-7.5 HA GLU 113 - HB2 LEU 362 far 7 89 8 - 2.0-11.5 HA2 GLY 94 - HB2 LEU 362 far 2 73 3 - 3.4-16.6 HA3 GLY 94 - HB2 LEU 362 far 0 99 0 - 4.3-17.6 HA LYS 80 - HB2 LEU 345 far 0 98 0 - 5.1-31.9 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 5.2-8.7 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 5.3-10.8 HA LEU 62 - HB2 LEU 362 far 0 100 0 - 6.2-9.8 HA LEU 93 - HB2 LEU 362 far 0 60 0 - 6.6-15.6 HA LEU 84 - HB2 LEU 345 far 0 86 0 - 7.0-31.1 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 7.1-8.9 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 7.7-13.0 HA ARG 66 - HB2 LEU 345 far 0 84 0 - 8.0-28.5 HA ARG 66 - HB2 LEU 362 far 0 85 0 - 8.3-14.4 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 8.4-12.0 HD3 PRO 112 - HB2 LEU 345 far 0 70 0 - 8.8-26.2 HA VAL 104 - HB2 LEU 62 far 0 90 0 - 9.0-16.1 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 9.2-12.9 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 7 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 97 100 100 97 2.4-2.8 3.0=90, 884/883=38...(8) HG LEU 62 - HB2 LEU 362 far 3 100 3 - 3.4-9.7 QB ALA 115 - HB2 LEU 62 far 0 96 0 - 3.6-8.3 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 6.1-11.8 HB3 LEU 93 - HB2 LEU 362 far 0 73 0 - 6.9-17.5 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 7.1-12.8 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.4 3.1=100 QD1 LEU 62 + HB2 LEU 362 OK 48 100 53 92 1.6-7.3 2260/3.1=29, 2273=27...(19) 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 6 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.3-3.2 3.1=100 QD2 LEU 62 - HB2 LEU 362 far 18 100 18 - 2.6-6.5 HB3 ARG 44 - HB2 LEU 45 far 7 98 8 - 4.2-6.6 QD1 LEU 73 - HB2 LEU 345 far 0 99 0 - 7.8-28.1 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 8.9-12.7 QD2 LEU 62 - HB2 LEU 345 far 0 100 0 - 9.1-19.1 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 5 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA ALA 363 far 5 100 5 - 1.6-12.7 QB ALA 117 - HA ALA 363 far 0 65 0 - 3.7-15.6 QB ALA 117 - HA ALA 63 far 0 65 0 - 6.7-13.8 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 9.5-11.3 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 20 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 23 55 95 44 2.1-3.3 577/2.9=26, 2062=17...(4) HA GLU 114 - QB ALA 363 far 9 93 10 - 1.7-15.5 HA ALA 63 - QB ALA 363 far 5 100 5 - 1.6-12.7 HA GLN 64 - QB ALA 417 far 0 48 0 - 3.4-18.4 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.5-4.0 HA ALA 63 - QB ALA 417 far 0 64 0 - 3.7-15.6 HA TYR 52 - QB ALA 363 far 0 100 0 - 4.8-13.8 HA GLN 64 - QB ALA 363 far 0 85 0 - 5.4-15.2 HA GLU 85 - QB ALA 363 far 0 63 0 - 6.1-12.9 HD2 PRO 58 - QB ALA 363 far 0 97 0 - 6.1-12.6 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 6.2-9.3 HA GLU 114 - QB ALA 63 far 0 93 0 - 6.5-14.1 HA ALA 63 - QB ALA 117 far 0 64 0 - 6.7-13.8 HA TYR 52 - QB ALA 417 far 0 64 0 - 6.9-14.9 HA TYR 52 - QB ALA 63 far 0 100 0 - 7.0-10.3 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 7.6-10.6 HA GLU 85 - QB ALA 63 far 0 63 0 - 8.1-11.1 HA TYR 52 - QB ALA 117 far 0 64 0 - 9.0-14.6 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 10.0-18.0 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 20 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 far 0 60 0 - 3.9-5.1 HG3 GLU 114 - HA GLN 364 far 0 95 0 - 4.8-23.7 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 6.1-11.5 QG GLU 54 - HA TYR 52 far 0 53 0 - 6.2-8.8 HG2 PRO 58 - HA GLN 364 far 0 78 0 - 6.2-18.8 QG GLU 125 - HA TYR 352 far 0 50 0 - 6.5-21.7 QG GLU 54 - HA TYR 352 far 0 53 0 - 6.8-10.9 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 7.0-11.6 HB VAL 119 - HA TYR 352 far 0 62 0 - 7.2-14.0 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 7.8-10.3 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 7.8-9.6 HG3 GLU 85 - HA GLN 364 far 0 73 0 - 7.8-20.1 HB2 LEU 89 - HA GLN 364 far 0 89 0 - 8.5-19.7 HB VAL 119 - HA TYR 52 far 0 62 0 - 8.8-11.5 HB VAL 119 - HA GLN 364 far 0 95 0 - 9.0-20.7 HB2 GLN 64 - HA GLN 364 far 0 100 0 - 9.6-20.6 HB2 GLN 64 - HA TYR 352 far 0 71 0 - 9.7-19.0 QG GLU 54 - HA GLN 364 far 0 85 0 - 9.8-20.2 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 4.01 A increased from 3.56 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.4-4.0 3.6=100 HB3 ASP 120 - HA TYR 352 lone 0 68 30 0 3.0-14.2 HG2 GLN 64 - HA TYR 52 far 0 71 0 - 6.2-9.5 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 6.8-8.5 HB3 ASP 120 - HA GLN 364 far 0 99 0 - 7.0-23.1 HG2 GLN 64 - HA TYR 352 far 0 71 0 - 7.2-16.8 HA ARG 44 - HA GLN 364 far 0 99 0 - 9.4-25.0 HG2 GLN 64 - HA GLN 364 far 0 100 0 - 9.7-19.4 HB3 ASP 120 - HA TYR 52 far 0 68 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 11 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 50 - HB2 GLN 64 far 4 81 5 - 3.1-8.2 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.7-6.5 HA ALA 63 - HB2 GLN 364 far 0 85 0 - 6.4-17.6 HA PHE 50 - HB2 GLN 364 far 0 81 0 - 7.6-22.6 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 7.8-10.3 HD2 PRO 58 - HB2 GLN 364 far 0 60 0 - 8.1-16.2 HD2 PRO 112 - HB2 GLN 364 far 0 95 0 - 8.3-17.1 HA GLN 64 - HB2 GLN 364 far 0 100 0 - 9.6-20.6 HA TYR 52 - HB2 GLN 364 far 0 85 0 - 9.7-19.0 HD2 PRO 112 - HB2 GLN 64 far 0 95 0 - 9.7-13.8 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 5 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASP 120 - HB2 GLN 364 far 0 99 0 - 6.1-21.1 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 7.7-10.0 HG2 GLN 64 - HB2 GLN 364 far 0 100 0 - 8.4-18.3 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 8.8-12.4 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 6 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 113 - HA LEU 365 far 0 63 0 - 5.1-16.3 QB ARG 46 - HA LEU 65 far 0 78 0 - 6.3-8.0 HB3 GLU 113 - HA LEU 65 far 0 63 0 - 8.3-14.9 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.8-12.1 QB ARG 46 - HA LEU 365 far 0 78 0 - 9.9-24.8 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 4 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 8.9-10.1 HB3 LEU 86 - HA LEU 65 far 0 97 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.6-4.0 3.7=100 QD2 LEU 68 + HA LEU 65 OK 21 98 25 85 3.9-5.4 2.1/2378=73...(6) QD2 LEU 87 - HA LEU 65 far 0 76 0 - 5.4-8.3 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 4.21 A increased from 3.74 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.4-4.1 4.0=100 QD1 LEU 87 - HA LEU 65 far 2 93 3 - 4.7-7.8 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 6.5-7.6 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 8.3-10.1 QD2 LEU 45 - HA LEU 365 far 0 73 0 - 8.5-24.9 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 8.9-10.5 QD1 LEU 65 - HA LEU 365 far 0 100 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.9-2.8 793=100, 937/3.0=49...(11) QD2 LEU 65 - HA LEU 365 far 0 100 0 - 8.5-15.6 HG2 ARG 44 - HA LEU 65 far 0 99 0 - 9.1-11.4 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 4 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 5.6-7.1 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.3-12.3 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 9.9-15.1 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 5 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 - 6.8-8.4 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 8.6-10.9 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 9.4-11.3 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 6 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 87 - HB2 LEU 65 far 8 76 10 - 4.4-8.3 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 5.3-7.2 HG LEU 65 - HB2 LEU 365 far 0 100 0 - 8.9-16.7 QG2 VAL 119 - HB2 LEU 65 far 0 99 0 - 9.7-13.2 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 8 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 87 - HB2 LEU 65 lone 4 93 23 17 3.7-6.9 318/2383=6, 179/1.8=6 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 6.1-7.8 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 6.2-8.3 QD1 LEU 65 - HB2 LEU 365 far 0 100 0 - 7.4-13.4 QD2 LEU 45 - HB2 LEU 365 far 0 73 0 - 9.2-24.4 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 9.6-12.5 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 4 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 65 - HB2 LEU 365 far 0 100 0 - 7.6-14.5 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 8.9-13.4 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 4 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 89 - HB3 LEU 65 far 2 87 3 - 4.6-6.4 HA ALA 116 - HB3 LEU 65 far 0 99 0 - 9.5-11.9 HA ALA 116 - HB3 LEU 365 far 0 99 0 - 9.9-15.8 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 6 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 365 far 0 63 0 - 4.6-14.4 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 6.6-12.1 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.4-10.4 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 7.6-10.4 QB ARG 46 - HB3 LEU 365 far 0 78 0 - 8.7-22.4 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 2.2-3.0 3.0=100 QD2 LEU 87 - HB3 LEU 65 far 4 76 5 - 4.3-7.8 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 5.7-7.5 QG2 VAL 119 - HB3 LEU 365 far 0 99 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-2.6 3.1=100 QD1 LEU 87 - HB3 LEU 65 poor 9 93 23 41 4.0-7.4 318/315=17, 304/302=15...(5) QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 6.0-8.2 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 6.1-7.7 QD1 LEU 65 - HB3 LEU 365 far 0 100 0 - 8.4-12.8 QD2 LEU 45 - HB3 LEU 365 far 0 73 0 - 9.6-23.4 QD2 LEU 45 - HB3 LEU 65 far 0 73 0 - 9.9-12.1 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 4 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 65 - HB3 LEU 365 far 0 100 0 - 8.5-13.5 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 9.9-12.4 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 14 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 QB ARG 66 - HA GLU 413 far 0 58 0 - 4.0-13.9 QB ARG 66 - HA GLU 113 far 0 58 0 - 4.3-9.1 HG2 GLN 91 - HA GLU 413 far 0 37 0 - 4.5-13.9 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 5.9-9.2 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 6.3-8.3 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.6-7.6 HG LEU 96 - HA GLU 413 far 0 50 0 - 6.8-17.8 HG2 GLN 91 - HA ARG 366 far 0 76 0 - 6.8-18.7 QB ARG 66 - HA ARG 366 far 0 100 0 - 7.5-12.0 HG LEU 96 - HA GLU 113 far 0 50 0 - 8.0-11.4 HG2 GLN 91 - HA GLU 113 far 0 37 0 - 9.0-13.2 HB2 LYS 80 - HA ARG 366 far 0 96 0 - 9.3-15.8 HB3 PRO 109 - HA GLU 413 far 0 34 0 - 9.9-17.7 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 17 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.8-3.4 3.4=100 QG ARG 66 - HA GLU 413 lone 3 58 40 14 3.0-13.7 2417=5, 2.5/1289=5, 2.5/1290=4 QG ARG 48 - HA ARG 366 far 2 65 3 - 4.2-21.2 QG ARG 66 - HA GLU 113 far 1 58 3 - 4.2-10.2 QB ALA 95 - HA GLU 413 far 0 40 0 - 4.7-12.0 QG ARG 48 - HA GLU 413 far 0 31 0 - 5.6-16.1 QG ARG 66 - HA ARG 366 far 0 100 0 - 7.2-12.5 QB ALA 43 - HA ARG 66 far 0 87 0 - 7.6-9.1 QB ALA 95 - HA ARG 366 far 0 81 0 - 7.6-15.2 HG12 ILE 100 - HA GLU 413 far 0 49 0 - 7.7-21.2 QB ALA 95 - HA GLU 113 far 0 40 0 - 7.8-10.2 QG ARG 48 - HA ARG 66 far 0 65 0 - 7.9-11.2 QG ARG 74 - HA ARG 66 far 0 100 0 - 8.6-10.0 QB ALA 95 - HA ARG 66 far 0 81 0 - 8.9-10.9 HG LEU 45 - HA ARG 366 far 0 73 0 - 9.5-28.5 QB ALA 43 - HA GLU 413 far 0 44 0 - 9.6-19.0 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 12 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 2.7-4.9 3150/8234=69, 5.5=66...(10) HD2 ARG 66 - HA GLU 413 poor 13 58 23 - 4.1-16.1 HD2 ARG 66 - HA GLU 113 far 3 58 5 - 3.9-13.0 HB2 CYS 49 - HA ARG 366 far 2 99 3 - 2.6-26.5 HB2 PHE 92 - HA GLU 413 far 1 50 3 - 4.7-14.6 HA CYS 69 - HA ARG 66 far 0 65 0 - 5.7-6.5 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 6.2-8.0 HD2 ARG 66 - HA ARG 366 far 0 100 0 - 6.7-14.8 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 6.9-11.5 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 7.7-9.6 HE2 LYS 80 - HA ARG 366 far 0 99 0 - 9.1-19.7 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 9.9-16.2 Violated in 3 structures by 0.02 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 1 out of 12 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 HA LEU 62 - QB ARG 66 far 8 85 10 - 3.7-5.9 HA GLU 113 - QB ARG 366 far 2 100 3 - 4.0-13.9 HD3 PRO 112 - QB ARG 66 far 2 99 3 - 4.1-6.6 HA GLU 113 - QB ARG 66 far 0 100 0 - 4.3-9.1 HA LYS 80 - QB ARG 66 far 0 97 0 - 5.9-7.8 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 6.7-13.8 HA LEU 62 - QB ARG 366 far 0 85 0 - 7.1-10.9 HA ARG 66 - QB ARG 366 far 0 100 0 - 7.5-12.0 HA3 GLY 94 - QB ARG 366 far 0 96 0 - 7.6-18.5 HA2 GLY 110 - QB ARG 66 far 0 85 0 - 8.4-12.8 HA LYS 80 - QB ARG 366 far 0 97 0 - 9.0-17.6 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 12 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 48 - QB ARG 366 far 3 65 5 - 2.3-17.2 QG ARG 66 - QB ARG 366 far 0 100 0 - 4.4-12.1 QB ALA 95 - QB ARG 366 far 0 81 0 - 5.5-12.6 QB ALA 95 - QB ARG 66 far 0 81 0 - 7.5-9.6 HG LEU 45 - QB ARG 366 far 0 73 0 - 7.9-23.5 QB ALA 43 - QB ARG 366 far 0 87 0 - 8.1-17.1 QB ALA 43 - QB ARG 66 far 0 87 0 - 8.1-9.5 QG ARG 48 - QB ARG 66 far 0 65 0 - 8.6-11.4 QG ARG 74 - QB ARG 66 far 0 100 0 - 8.7-10.4 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 9 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.9 3.2=100 HB2 CYS 49 - QB ARG 366 far 2 99 3 - 1.5-22.1 HD2 ARG 66 - QB ARG 366 far 0 100 0 - 4.5-14.2 HE2 LYS 80 - QB ARG 366 far 0 99 0 - 6.5-17.8 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 6.6-8.5 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 6.9-9.9 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 6.9-12.8 HA CYS 69 - QB ARG 66 far 0 65 0 - 7.1-7.7 HA CYS 69 - QB ARG 366 far 0 65 0 - 8.7-16.3 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; 3.94 A increased from 3.32 A): 2 out of 13 assignments used, quality = 1.00: * HG2 GLU 67 + HA GLU 67 OK 100 100 100 100 3.5-4.0 1363=96, 1.8/191=81...(7) HG3 GLU 60 + HA GLU 60 OK 70 70 100 100 3.1-4.2 4.2=86, 1.8/2227=73...(13) HB2 PRO 58 - HA GLU 360 poor 18 72 25 - 2.8-12.1 HG3 GLU 60 - HA GLU 360 far 4 70 5 - 2.4-12.9 HG2 GLU 67 - HA GLU 360 far 0 91 0 - 6.3-18.4 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 6.9-8.0 HG2 GLU 85 - HA GLU 367 far 0 90 0 - 7.5-20.5 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 7.8-11.5 HG2 GLU 114 - HA GLU 367 far 0 90 0 - 8.1-24.8 HG2 GLU 114 - HA GLU 360 far 0 78 0 - 8.1-20.4 HG2 GLU 85 - HA GLU 360 far 0 78 0 - 8.6-18.9 HG2 GLU 85 - HA GLU 67 far 0 90 0 - 9.4-11.8 HB2 PRO 58 - HA GLU 367 far 0 85 0 - 9.7-20.2 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 1 out of 22 assignments used, quality = 0.96: * HG3 GLU 67 + HA GLU 67 OK 96 100 98 99 3.1-4.1 1364=71, 1.8/1363=62...(8) HG3 GLU 113 - HA GLU 367 far 4 57 8 - 2.5-18.8 HG2 PRO 58 - HA GLU 360 lone 3 89 25 12 2.4-13.4 1621/1624=4, ~859=3...(4) HB2 GLN 64 - HA GLU 60 far 2 49 5 - 4.2-7.9 HB2 GLN 64 - HA GLU 360 far 1 49 3 - 3.9-15.2 HB VAL 119 - HA GLU 360 far 0 78 0 - 4.4-14.0 HG3 GLU 113 - HA GLU 360 far 0 47 0 - 4.6-15.2 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 6.3-13.5 HG3 GLU 113 - HA GLU 67 far 0 57 0 - 6.7-16.0 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 6.9-8.7 HG3 GLU 114 - HA GLU 367 far 0 90 0 - 6.9-26.0 HG3 GLU 85 - HA GLU 367 far 0 100 0 - 7.0-22.0 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.1-9.3 HG3 GLU 114 - HA GLU 360 far 0 78 0 - 7.7-19.2 QG GLU 54 - HA GLU 360 far 0 86 0 - 7.8-15.0 HG3 GLU 67 - HA GLU 360 far 0 91 0 - 7.9-19.9 HB2 LEU 89 - HA GLU 360 far 0 84 0 - 8.0-16.3 HG3 GLU 85 - HA GLU 360 far 0 90 0 - 8.8-17.9 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 9.0-12.5 HB VAL 119 - HA GLU 60 far 0 78 0 - 9.4-13.6 QG GLU 54 - HA GLU 60 far 0 86 0 - 9.9-13.4 HG2 PRO 58 - HA GLU 367 far 0 99 0 - 10.0-21.8 Violated in 3 structures by 0.04 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 2.3-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 43 78 88 62 2.5-4.1 2.5/2488=40, 3.2/2516=37 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 5.5-7.1 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 3 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.7-3.2 3.7=100 HB2 GLU 113 - HA LEU 368 far 0 76 0 - 5.9-22.3 QG PRO 38 - HA LEU 68 far 0 99 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 4.11 A increased from 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 3.5-4.0 4.0=100 Violated in 0 structures by 0.00 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 1.7-2.8 809=100, 970/3.0=43...(11) 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): 2 out of 5 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 43 + HB2 LEU 68 OK 27 83 35 93 3.9-7.0 1582/3.1=48, ~1528=48...(5) HA GLU 114 - HB2 LEU 368 far 0 83 0 - 8.0-21.9 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.6-11.5 HA GLU 85 - HB2 LEU 68 far 0 99 0 - 9.5-12.5 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 4 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB2 LEU 368 far 0 76 0 - 6.3-19.3 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 7.6-12.2 HB2 GLU 113 - HB2 LEU 68 far 0 76 0 - 8.9-18.5 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 1.9-2.8 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 2.0-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 4.6-8.0 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 2.2-2.6 3.0=100 HD3 ARG 44 - HA CYS 69 far 0 99 0 - 5.5-6.9 HG2 MET 83 - HA CYS 69 far 0 99 0 - 8.9-10.5 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 9.3-10.1 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 3 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.3-2.6 3.0=100 HG3 GLN 64 - HA CYS 69 far 0 68 0 - 9.0-11.7 HG2 PRO 112 - HA CYS 69 far 0 63 0 - 9.4-11.2 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 4 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-2.6 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 6.9-9.8 HD2 ARG 66 - HB2 CYS 369 far 0 65 0 - 8.7-16.3 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 9.6-11.4 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 3 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 - 7.9-9.6 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 9.5-12.2 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 4 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.3-2.6 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 5.7-9.3 HD2 ARG 66 - HB3 CYS 369 far 0 65 0 - 7.2-16.1 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 8.8-10.2 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 - 6.4-7.8 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 8.2-9.7 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 8.5-10.4 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): 2 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 OK 46 99 55 84 3.4-4.1 2.2/2688=43, 2.2/2687=43...(8) QB GLU 76 - HA ARG 70 far 0 96 0 - 6.7-7.7 QB GLN 82 - HA ARG 70 far 0 83 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.90 A increased from 3.67 A): 1 out of 8 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 3.5-3.7 3.8=100 ?HB3 LEU 73 - HA ARG 70 poor 16 59 28 - 3.2-5.4 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.2-7.8 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 8.0-10.2 HB2 ARG 44 - HA ARG 370 far 0 68 0 - 8.7-30.8 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 9.1-11.6 QB ALA 63 - HA ARG 370 far 0 81 0 - 9.2-17.0 QB ALA 63 - HA ARG 70 far 0 81 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 4.18 A increased from 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 3.3-4.3 3.0/1193=69, 2578=56...(12) HA LEU 73 - HA ARG 70 far 0 99 0 - 5.1-5.9 QD ARG 46 - HA ARG 370 far 0 68 0 - 7.4-29.5 Violated in 3 structures by 0.02 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 15 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.1 2.5=100 HB2 ARG 44 - QB ARG 370 far 0 68 0 - 5.6-25.5 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.8-6.8 QB ALA 63 - QB ARG 370 far 0 81 0 - 6.8-14.6 QB ALA 63 - HB2 GLU 353 far 0 64 0 - 6.9-16.4 QB ALA 63 - QB ARG 70 far 0 81 0 - 7.2-8.8 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 7.7-13.2 QB ALA 117 - QB ARG 370 far 0 99 0 - 8.3-19.6 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 8.5-10.9 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 8.8-11.2 QB ALA 117 - HB2 GLU 353 far 0 85 0 - 9.2-18.3 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 9.5-11.6 HB3 LEU 68 - QB ARG 370 far 0 95 0 - 9.9-21.9 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 9 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.1-2.4 2.5=100 QB GLU 85 - HA GLN 82 lone 2 45 45 12 2.9-3.8 3.9/381=12 QG GLU 90 - HA GLN 382 far 0 59 0 - 5.6-25.9 HG3 MET 83 - HA GLN 82 far 0 56 0 - 6.1-7.1 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.2-7.7 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.3-8.6 QG GLU 90 - HA GLN 82 far 0 59 0 - 8.1-11.9 QB GLU 114 - HA GLN 82 far 0 32 0 - 9.7-11.9 QB GLU 114 - HA GLN 371 far 0 65 0 - 9.9-26.6 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.81 A increased from 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 3.1-3.7 1355=100, 271/2.9=65...(8) HA ARG 44 - HA GLN 71 far 0 65 0 - 8.6-10.2 HA ARG 44 - HA GLN 371 far 0 65 0 - 9.2-30.6 Violated in 0 structures by 0.00 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 19 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.4 2.5=100 HA GLN 59 - HB3 GLN 364 far 3 63 5 - 3.4-13.2 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 6.0-9.4 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 6.3-7.2 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 6.5-10.8 QA GLY 121 - HB3 GLN 364 far 0 90 0 - 7.0-23.2 HA ARG 46 - HB3 GLN 364 far 0 90 0 - 7.8-28.1 HB3 SER 111 - HB3 GLN 364 far 0 79 0 - 7.9-20.9 HA PRO 112 - HB3 GLN 364 far 0 91 0 - 7.9-18.1 HA ARG 46 - QB GLN 71 far 0 100 0 - 8.0-10.9 QA GLY 127 - QB GLN 371 far 0 97 0 - 8.2-36.9 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 8.5-10.9 HA GLN 91 - HB3 GLN 364 far 0 87 0 - 8.7-20.8 HA ARG 46 - QB GLN 371 far 0 100 0 - 8.7-30.9 QA GLY 127 - HB3 GLN 364 far 0 84 0 - 9.1-34.3 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 9.2-11.8 HA PRO 112 - HB3 GLN 64 far 0 91 0 - 9.3-13.6 HA GLN 59 - QB GLN 371 far 0 76 0 - 9.6-19.3 HA PHE 92 - HB3 GLN 364 far 0 80 0 - 9.9-16.8 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 9 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.3 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.5-3.0 3.0=100 HB3 ASP 120 - HB3 GLN 364 far 0 82 0 - 5.5-22.5 HA ARG 44 - QB GLN 71 far 0 65 0 - 6.4-8.3 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 7.7-9.1 HA ARG 44 - QB GLN 371 far 0 65 0 - 8.3-27.7 HG2 GLN 64 - QB GLN 71 far 0 83 0 - 9.3-11.9 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 9.6-11.8 HG2 GLN 64 - HB3 GLN 364 far 0 70 0 - 9.8-19.7 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 2.8-2.9 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 5 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.2 3.0=100 QB PRO 40 + HA TRP 72 OK 37 65 100 56 2.0-3.0 220/50=27, 695/693=12...(7) HA ARG 44 - HA TRP 72 far 0 57 0 - 5.3-7.1 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 6.7-8.4 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 9.8-14.2 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 2.8-2.9 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): 2 out of 5 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 26 57 68 68 3.4-4.8 4.9/2635=26, ~2643=24...(7) QB PRO 40 - HB2 TRP 72 poor 12 65 35 53 4.0-4.8 220/3.9=25, 227/3.0=14...(6) HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 8.9-11.2 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 9.9-14.3 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 2.2-2.2 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 2.2-3.0 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 88 92 100 96 2.2-3.0 239=46, 752/3.0=42...(7) 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 2.1-3.7 4.3=93, 2.1/1922=75...(37) ?HB3 LEU 73 + HA LEU 73 OK 88 98 100 90 2.2-3.0 754/3.0=51, 1931/4.1=38...(5) QD1 LEU 45 - HA LEU 73 far 0 63 0 - 9.0-11.6 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 3.2-3.8 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 23 39 100 58 2.2-3.0 1777/4.1=18, 755/3.0=18...(7) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 6.0-8.8 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 4.31 A increased from 3.45 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 2.5-4.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.2-3.0 235=47, 3.0/752=44...(7) HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 6.3-9.5 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 7 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 88 98 100 90 1.8-1.8 754/4.0=42, 1931/3.1=41...(5) HG LEU 73 +?HB3 LEU 73 OK 87 92 100 94 2.6-3.0 1910=44, 2.1/1920=44...(7) QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 9.4-12.1 QD1 LEU 45 - HB2 LEU 73 far 0 63 0 - 9.6-12.8 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 7 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 88 92 100 96 2.1-3.1 1920=46, 2.1/1910=40...(8) ?HB3 LEU 73 + HB2 LEU 73 OK 22 39 100 55 1.8-1.8 1777/3.1=19, 237/2.9=15...(6) HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 6.5-9.3 QD2 LEU 62 - HB2 LEU 73 far 0 100 0 - 9.9-13.8 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 2.1-3.0 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 85 89 100 95 1.9-2.7 2.1/1920=45, 2.1/1910=43...(7) 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): 1 out of 6 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 far 0 100 0 - 5.0-5.4 QB ARG 70 - HA PRO 75 far 0 99 0 - 5.3-6.6 QB GLN 82 - HA PRO 75 far 0 96 0 - 5.5-6.5 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 8.7-9.9 HB2 GLU 81 - HA PRO 375 far 0 65 0 - 9.9-19.1 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 7 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 - 4.0-5.1 QB GLN 82 - QB PRO 75 far 0 96 0 - 4.9-6.1 QB GLU 76 - QB PRO 75 far 0 100 0 - 4.9-5.2 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 6.6-7.4 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 7.0-17.9 QG PRO 75 - QB PRO 375 far 0 100 0 - 9.6-18.1 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 5 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.2-2.2 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.2-4.3 QB ARG 70 - HA GLU 76 far 0 96 0 - 7.2-8.9 QB GLN 82 - HA GLU 76 far 0 99 0 - 8.4-9.8 HB2 GLU 81 - HA GLU 376 far 0 76 0 - 9.6-22.3 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 1 assignment used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.2 2.5=100 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 2.2-2.7 3.0=100 HB2 MET 83 - HA VAL 77 far 0 60 0 - 8.4-9.5 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 3 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.1-2.8 672=100, 2763/3.0=37...(8) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 2.9-3.2 3.2=84, 2.1/672=63...(9) 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 3 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 2.9-3.2 3.2=84, 2.1/672=63...(10) QG1 VAL 77 + HA VAL 77 OK 86 89 100 97 2.1-2.8 672=89, 2763/3.0=33...(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 2.2-2.7 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 7.8-9.1 HB2 SER 79 - HB VAL 77 far 0 83 0 - 8.4-11.0 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 - 10.0-11.9 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 - 10.0-11.9 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 2.3-2.5 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): 1 out of 8 assignments used, quality = 0.99: * HG2 ARG 78 + HA ARG 78 OK 99 100 100 99 2.5-4.0 4.1=66, 1.8/1209=58...(13) QE MET 83 - HA ARG 78 far 0 100 0 - 4.2-5.1 QD LYS 80 - HA ARG 78 far 0 65 0 - 6.3-8.9 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 8.8-9.7 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.1-10.1 QD LYS 80 - HA ARG 378 far 0 65 0 - 9.8-22.0 HB2 LEU 86 - HA ARG 78 far 0 100 0 - 10.0-11.9 Violated in 4 structures by 0.08 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 3.3-4.5 3.0/272=87, 2806/3.0=86...(12) HE2 LYS 80 - HA ARG 78 far 0 87 0 - 6.2-8.0 Violated in 1 structures by 0.02 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 4.5-5.4 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 2.3-2.5 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 8 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 84 100 85 100 3.5-4.6 1645/1.8=92, 1642/3.9=42...(11) QD LYS 80 - HB2 ARG 78 far 0 65 0 - 6.6-9.1 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 7.3-9.2 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 7.5-9.7 QD LYS 80 - HB2 ARG 378 far 0 65 0 - 9.1-21.4 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 9.3-10.5 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 2.2-3.0 3.9=100 HE2 LYS 80 - HB2 ARG 78 far 0 87 0 - 6.5-8.0 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 2.9-3.8 3.9=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 4 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 0 96 0 - 5.9-7.8 QB ARG 66 - HA LYS 380 far 0 96 0 - 9.0-17.6 HB2 LYS 80 - HA LYS 380 far 0 100 0 - 9.2-20.4 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 8 assignments used, quality = 0.98: * HG2 LYS 80 + HA LYS 80 OK 98 100 100 98 2.0-4.2 4.1=75, 2.5/741=51...(8) HG LEU 45 - HA LYS 380 far 0 99 0 - 4.7-33.5 QG ARG 46 - HA LYS 380 far 0 71 0 - 5.3-27.8 QG ARG 48 - HA LYS 380 far 0 100 0 - 6.8-24.4 HG2 LYS 80 - HA LYS 380 far 0 100 0 - 7.5-20.4 QB ALA 43 - HA LYS 380 far 0 95 0 - 9.7-22.3 QB ALA 43 - HA LYS 80 far 0 95 0 - 9.9-11.7 Violated in 3 structures by 0.07 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A): 2 out of 9 assignments used, quality = 0.99: * QD LYS 80 + HA LYS 80 OK 90 100 90 100 2.6-4.2 2.5/283=62, 741=61...(17) QB LEU 84 + HA LYS 80 OK 90 93 100 96 2.3-3.9 2.3/2861=51, 8248=36...(13) HB2 LEU 45 - HA LYS 380 far 0 93 0 - 5.1-31.9 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 5.2-8.9 HG2 ARG 70 - HA LYS 80 far 0 100 0 - 5.3-7.0 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 6.2-9.9 QD LYS 80 - HA LYS 380 far 0 100 0 - 6.4-18.1 HB2 LEU 86 - HA LYS 380 far 0 76 0 - 8.3-21.9 Violated in 0 structures by 0.00 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.5-4.5 727=100, 2.5/741=78...(15) HD2 ARG 78 - HA LYS 80 far 7 87 8 - 4.4-7.8 HD2 ARG 66 - HA LYS 80 far 0 99 0 - 6.6-10.5 HE2 LYS 80 - HA LYS 380 far 0 100 0 - 8.4-21.4 HB2 CYS 49 - HA LYS 380 far 0 100 0 - 8.5-30.9 HD2 ARG 66 - HA LYS 380 far 0 99 0 - 8.7-20.9 Violated in 0 structures by 0.00 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 8 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 84 - HB2 LYS 80 far 2 65 3 - 4.7-7.9 HA LEU 45 - HB2 LYS 380 far 2 65 3 - 4.8-28.7 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.9-9.2 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 7.8-11.5 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 9.2-20.4 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 9.3-15.8 HA2 GLY 110 - HB2 LYS 80 far 0 60 0 - 9.6-15.1 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 8 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-2.9 3.0=100 HG LEU 45 - HB2 LYS 380 far 2 99 3 - 3.5-31.4 QG ARG 46 - HB2 LYS 380 far 2 71 3 - 3.2-26.7 HG2 LYS 80 - HB2 LYS 380 far 0 100 0 - 5.3-21.2 QG ARG 48 - HB2 LYS 380 far 0 100 0 - 5.4-22.7 QB ALA 43 - HB2 LYS 380 far 0 95 0 - 7.7-20.5 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 2 out of 11 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-3.5 3.3=89, 2.5/2868=32...(17) QB LEU 84 + HB2 LYS 80 OK 32 93 43 80 2.0-5.3 2.3/2860=26, ~2849=21...(11) HB2 LEU 45 - HB2 LYS 380 far 2 93 3 - 2.7-29.9 QD LYS 80 - HB2 LYS 380 far 0 100 0 - 4.7-18.6 HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 5.1-8.0 HB2 LEU 86 - HB2 LYS 380 far 0 76 0 - 6.2-19.7 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 7.7-12.3 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 7.7-11.2 QB LEU 84 - HB2 LYS 380 far 0 93 0 - 7.9-16.0 Violated in 2 structures by 0.01 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 6 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.9-4.6 4.8=100 HD2 ARG 66 - HB2 LYS 80 far 5 99 5 - 5.5-10.2 HD2 ARG 78 - HB2 LYS 80 far 2 87 3 - 5.7-10.0 HE2 LYS 80 - HB2 LYS 380 far 0 100 0 - 6.0-22.1 HD2 ARG 66 - HB2 LYS 380 far 0 99 0 - 6.3-19.8 HB2 CYS 49 - HB2 LYS 380 far 0 100 0 - 7.0-29.1 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 7 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 81 - HA GLU 381 far 0 100 0 - 4.9-21.8 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.1-5.5 HB2 GLU 113 - HA GLU 81 far 0 100 0 - 6.3-9.7 QG PRO 75 - HA GLU 81 far 0 65 0 - 6.3-7.6 QG PRO 75 - HA GLU 381 far 0 65 0 - 7.4-18.1 HB2 GLU 113 - HA GLU 381 far 0 100 0 - 8.9-18.5 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 7 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 6.1-21.6 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 7.5-10.6 QB ARG 46 - HA GLU 381 far 0 92 0 - 7.5-23.0 HB2 LEU 93 - HA GLU 381 far 0 98 0 - 9.2-25.5 HB3 GLU 113 - HA GLU 381 far 0 81 0 - 9.3-17.6 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.97 A increased from 3.73 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.0-3.8 3.6=100 HG2 GLU 85 - HA GLU 81 poor 17 65 90 29 2.0-4.7 1085/2916=19, 2906=12 QG GLN 82 - HA GLU 81 far 0 63 0 - 4.7-6.4 HG2 GLU 81 - HA GLU 381 far 0 100 0 - 5.3-24.1 HG2 GLU 114 - HA GLU 81 far 0 65 0 - 8.4-13.4 HG2 GLU 85 - HA GLU 381 far 0 65 0 - 8.6-19.6 QG GLN 82 - HA GLU 381 far 0 63 0 - 9.0-21.6 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 23 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-2.3 3.0=100 HD3 PRO 58 - HB3 GLU 360 poor 16 81 20 - 1.6-13.3 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 4.9-21.8 HA2 GLY 110 - HB2 GLU 81 far 0 93 0 - 5.2-11.2 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.5-6.5 HA GLU 54 - HB3 GLU 360 far 0 97 0 - 5.5-14.5 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.6-7.9 HA ARG 48 - HB2 GLU 413 far 0 67 0 - 5.9-18.1 HA GLU 81 - HB2 GLU 113 far 0 67 0 - 6.3-9.7 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 6.7-8.7 HD2 PRO 97 - HB3 GLU 360 far 0 86 0 - 6.9-12.8 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 7.6-9.2 HD3 PRO 112 - HB2 GLU 413 far 0 37 0 - 7.7-14.5 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 7.8-12.2 HD3 PRO 112 - HB3 GLU 360 far 0 60 0 - 8.1-17.1 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 8.2-12.6 HD3 PRO 98 - HB2 GLU 413 far 0 67 0 - 8.4-27.4 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 8.8-19.0 HA GLU 81 - HB2 GLU 413 far 0 67 0 - 8.9-18.5 HD2 PRO 97 - HB2 GLU 413 far 0 56 0 - 9.2-22.7 HA ARG 48 - HB3 GLU 360 far 0 97 0 - 9.3-17.9 HA2 GLY 110 - HB2 GLU 413 far 0 57 0 - 9.3-21.5 HD3 PRO 58 - HB2 GLU 113 far 0 52 0 - 9.8-14.0 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 26 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 HB2 LEU 93 - HB2 GLU 413 far 0 63 0 - 4.4-21.6 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 4.5-23.8 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 4.9-12.7 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 5.3-17.7 HB3 GLN 101 - HB2 GLU 413 far 0 61 0 - 6.5-25.2 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 6.7-18.7 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 6.8-15.1 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 6.8-16.4 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 7.1-9.9 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.2-8.9 HB2 LEU 65 - HB3 GLU 360 far 0 95 0 - 7.4-15.6 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 7.4-18.2 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 7.5-10.6 HG LEU 122 - HB3 GLU 360 far 0 96 0 - 7.8-20.8 HB3 GLU 125 - HB3 GLU 360 far 0 96 0 - 7.9-22.6 QB ARG 46 - HB2 GLU 381 far 0 92 0 - 8.2-23.0 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 8.4-14.0 HB2 LEU 93 - HB2 GLU 381 far 0 98 0 - 8.8-26.4 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 8.8-22.5 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 9.0-12.4 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.2-12.8 HB3 ARG 103 - HB3 GLU 360 far 0 70 0 - 9.6-20.4 HB2 LEU 93 - HB3 GLU 360 far 0 94 0 - 9.7-15.3 HB3 GLU 113 - HB2 GLU 381 far 0 81 0 - 9.9-18.4 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 3.00 A increased from 2.82 A): 2 out of 24 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 60 + HB3 GLU 60 OK 92 92 100 100 2.3-3.0 3.0=99, 138/1.8=65...(14) HG2 GLU 60 - HB3 GLU 360 far 5 92 5 - 2.2-13.5 HG2 GLU 114 - HB2 GLU 113 far 3 37 8 - 3.2-6.7 HG2 GLU 81 - HB2 GLU 381 far 3 100 3 - 3.1-24.3 HB2 PRO 58 - HB3 GLU 360 far 2 68 3 - 2.9-12.8 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 3.6-6.3 QG GLN 105 - HB2 GLU 413 far 0 53 0 - 3.7-23.7 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 4.7-7.4 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 5.2-6.8 HG2 GLU 60 - HB2 GLU 413 far 0 61 0 - 7.0-19.4 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 7.0-8.8 QG GLN 82 - HB2 GLU 381 far 0 63 0 - 7.2-21.5 HG2 GLU 85 - HB2 GLU 381 far 0 65 0 - 7.4-20.7 HG2 GLU 81 - HB2 GLU 113 far 0 67 0 - 7.6-11.9 HG2 GLU 114 - HB3 GLU 360 far 0 60 0 - 7.8-21.9 HG2 GLU 114 - HB2 GLU 81 far 0 65 0 - 7.9-14.0 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 8.3-11.5 HB2 PRO 98 - HB2 GLU 413 far 0 52 0 - 9.0-30.2 HG2 GLU 85 - HB2 GLU 413 far 0 37 0 - 9.0-16.7 HG2 GLU 60 - HB2 GLU 113 far 0 61 0 - 9.5-16.5 QG GLN 107 - HB3 GLU 360 far 0 75 0 - 9.6-21.8 HG2 GLU 85 - HB3 GLU 360 far 0 60 0 - 9.7-20.7 QG GLN 107 - HB2 GLU 113 far 0 47 0 - 9.9-12.6 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 16 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.9 3.0=100 HA2 GLY 110 - HB3 GLU 81 far 0 93 0 - 4.6-10.6 HA ARG 48 - HB3 GLU 413 far 0 47 0 - 5.5-16.7 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 6.1-7.4 HA GLU 81 - HB3 GLU 381 far 0 100 0 - 6.1-21.6 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.7-8.7 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 7.5-10.6 HD3 PRO 98 - HB3 GLU 413 far 0 47 0 - 7.6-26.4 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 7.7-10.2 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 7.9-10.6 HD3 PRO 112 - HB3 GLU 413 far 0 25 0 - 7.9-14.0 HD2 PRO 97 - HB3 GLU 413 far 0 39 0 - 8.3-21.9 HA2 GLY 110 - HB3 GLU 413 far 0 40 0 - 8.7-21.1 HD3 PRO 58 - HB3 GLU 113 far 0 36 0 - 8.7-13.5 HA GLU 81 - HB3 GLU 413 far 0 47 0 - 9.3-17.6 HD3 PRO 112 - HB3 GLU 381 far 0 65 0 - 9.8-18.4 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 26 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 HG LEU 93 - HB3 GLU 413 far 1 37 3 - 2.9-19.1 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 3.3-4.7 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 3.8-20.5 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 4.5-23.8 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.6-5.4 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 5.3-17.7 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.5-5.9 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 6.2-9.2 HB3 PRO 98 - HB3 GLU 413 far 0 27 0 - 6.4-28.3 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 6.5-18.1 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 6.8-16.4 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 7.1-9.9 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 7.4-9.2 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 7.5-10.6 QG PRO 75 - HB3 GLU 413 far 0 25 0 - 8.1-20.4 HB3 PRO 97 - HB3 GLU 413 far 0 32 0 - 8.1-24.4 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 8.5-13.2 HB2 PRO 109 - HB3 GLU 413 far 0 30 0 - 8.9-20.1 HG LEU 68 - HB3 GLU 113 far 0 26 0 - 9.2-20.0 QB GLU 76 - HB3 GLU 381 far 0 76 0 - 9.4-21.4 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 9.4-19.3 HB2 PRO 109 - HB3 GLU 81 far 0 76 0 - 9.6-14.2 HB2 GLU 81 - HB3 GLU 413 far 0 47 0 - 9.9-18.4 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 10.0-11.1 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 20 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLU 76 - HB2 ARG 74 poor 17 43 40 - 2.7-4.3 QG GLN 82 - HB3 GLU 81 far 3 63 5 - 3.5-6.5 QG GLN 105 - HB3 GLU 413 far 2 37 5 - 3.2-22.9 HG2 GLU 114 - HB3 GLU 113 far 1 25 5 - 3.0-7.9 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 3.7-6.3 HG2 GLU 81 - HB3 GLU 381 far 0 100 0 - 4.3-24.1 HG2 GLU 60 - HB3 GLU 413 far 0 43 0 - 5.5-18.4 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 5.9-8.4 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 7.5-11.3 HG2 GLU 60 - HB3 GLU 113 far 0 43 0 - 7.7-16.8 HB2 PRO 98 - HB3 GLU 413 far 0 36 0 - 8.0-29.2 QG GLN 82 - HB3 GLU 381 far 0 63 0 - 8.4-21.2 HG2 GLU 114 - HB3 GLU 81 far 0 65 0 - 8.5-13.0 HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 8.6-13.1 HG2 GLU 85 - HB3 GLU 413 far 0 25 0 - 8.8-15.7 HG2 GLU 85 - HB3 GLU 381 far 0 65 0 - 8.8-20.4 QG GLN 107 - HB3 GLU 113 far 0 32 0 - 9.4-12.8 QG GLN 107 - HB3 GLU 413 far 0 32 0 - 9.7-23.0 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 9.8-12.1 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 17 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 HG LEU 93 - HA LEU 89 far 4 82 5 - 3.2-7.3 QB ARG 70 - HA GLN 71 far 1 43 3 - 3.7-4.5 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 5.4-5.7 QG PRO 75 - HA GLN 71 far 0 53 0 - 6.2-7.0 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 6.4-8.1 HB2 GLU 113 - HA LEU 389 far 0 66 0 - 6.4-15.3 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 6.6-8.1 QB GLU 76 - HA GLN 71 far 0 56 0 - 6.9-7.9 HB3 GLU 60 - HA LEU 389 far 0 81 0 - 7.2-15.5 HB2 GLU 81 - HA LEU 389 far 0 71 0 - 8.0-19.1 QG PRO 75 - HA GLN 82 far 0 96 0 - 8.5-9.5 HB2 GLU 81 - HA GLN 382 far 0 92 0 - 8.6-22.0 HB2 GLU 113 - HA GLN 371 far 0 45 0 - 9.3-26.2 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 9.5-11.7 QB ARG 70 - HA GLN 82 far 0 83 0 - 9.9-10.9 HG LEU 93 - HA LEU 389 far 0 82 0 - 9.9-20.9 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 16 assignments used, quality = 0.95: * QG GLN 82 + HA GLN 82 OK 90 100 100 90 2.1-3.3 3.4=83, 1056/2.9=40, ~1354=3 HG3 GLN 71 + HA GLN 71 OK 54 59 98 94 2.3-3.8 3.9=53, 272/2.9=43...(7) HG2 GLU 81 - HA GLN 82 far 3 63 5 - 3.6-6.0 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.2-5.5 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 5.9-9.7 HG2 GLU 113 - HA LEU 389 far 0 62 0 - 5.9-13.0 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 5.9-13.3 QB GLU 90 - HA LEU 389 far 0 49 0 - 6.2-19.4 QB GLU 90 - HA GLN 382 far 0 68 0 - 6.3-24.2 HG2 GLU 81 - HA GLN 382 far 0 63 0 - 8.1-24.3 QB GLU 90 - HA GLN 82 far 0 68 0 - 8.4-11.0 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 8.6-12.2 HG2 GLU 113 - HA GLN 371 far 0 43 0 - 9.0-23.3 QG GLN 107 - HA LEU 89 far 0 80 0 - 9.2-11.6 HG2 GLU 81 - HA LEU 389 far 0 45 0 - 9.3-21.3 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 9.4-14.2 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 1 assignment used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 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): 1 out of 5 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 far 5 63 8 - 3.2-5.7 QB GLU 90 - QB GLN 382 far 0 68 0 - 7.2-22.6 HG2 GLU 81 - QB GLN 382 far 0 63 0 - 7.7-21.5 QB GLU 90 - QB GLN 82 far 0 68 0 - 9.1-11.0 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 4 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 81 - HA MET 83 far 0 100 0 - 7.1-8.9 HG3 GLU 81 - HA MET 383 far 0 100 0 - 8.0-21.0 HB VAL 77 - HA MET 83 far 0 60 0 - 8.0-10.0 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 2.2-3.1 3.9=100 HB2 CYS 69 - HA MET 83 far 0 99 0 - 5.9-7.8 HD3 ARG 44 - HA MET 83 far 0 95 0 - 9.0-10.7 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 2.6-3.0 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 2.3-3.0 2.9=100 HB2 CYS 69 - HB2 MET 83 far 17 99 18 - 4.3-6.3 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 8.6-10.5 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 12 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.2-2.5 2.5=100 QE MET 83 - HA LEU 84 far 0 87 0 - 4.5-5.2 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 4.6-6.6 QD LYS 80 - HA LEU 84 far 0 93 0 - 4.6-8.0 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 5.8-7.5 HB2 LEU 45 - HA LEU 384 far 0 100 0 - 7.0-31.1 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 7.4-11.3 QB ARG 48 - HA LEU 384 far 0 65 0 - 7.6-24.3 QD LYS 80 - HA LEU 384 far 0 93 0 - 7.8-16.2 HG LEU 89 - HA LEU 84 far 0 73 0 - 8.3-10.3 QB ARG 48 - HA LEU 84 far 0 65 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.71 A increased from 3.30 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.4-3.7 3.7=100 HG LEU 87 + HA LEU 84 OK 90 97 93 100 3.4-4.3 2.1/3123=76, 2.1/3124=60...(15) HG LEU 86 - HA LEU 84 far 7 95 8 - 3.9-7.6 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 5.7-9.1 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 8.1-9.8 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 9.2-10.1 HG2 GLN 91 - HA LEU 384 far 0 85 0 - 9.9-22.4 Violated in 0 structures by 0.00 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 98 100 100 98 1.7-2.3 816=62, 3025/3.0=45...(13) QD1 LEU 87 + HA LEU 84 OK 89 100 90 99 1.5-3.8 3123=76, 2.1/3124=40...(15) QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.6-7.7 QD2 LEU 45 - HA LEU 384 far 0 97 0 - 7.5-26.2 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 8.0-9.3 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 6 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.5 2.5=100 HA LYS 80 + QB LEU 84 OK 55 65 98 86 2.3-3.9 816/2.3=26, 387/1079=23...(13) HA LEU 45 - QB LEU 384 far 0 100 0 - 4.6-25.0 HA LEU 62 - QB LEU 84 far 0 87 0 - 6.5-8.6 HA2 GLY 94 - QB LEU 384 far 0 99 0 - 7.4-21.2 HA3 GLY 94 - QB LEU 384 far 0 71 0 - 8.5-22.0 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 11 assignments used, quality = 0.96: * HG LEU 84 + QB LEU 84 OK 96 100 100 96 2.1-2.3 2.5=88, 3022/1079=20...(12) HG3 PRO 112 - QB LEU 84 far 0 100 0 - 4.7-6.6 HG LEU 87 - QB LEU 84 far 0 97 0 - 5.2-6.2 HG LEU 86 - QB LEU 84 far 0 95 0 - 5.6-8.2 HG LEU 86 - QB LEU 384 far 0 95 0 - 6.7-19.1 HG2 GLN 91 - QB LEU 384 far 0 85 0 - 7.0-18.6 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 7.9-13.9 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 8.0-9.4 HG LEU 87 - QB LEU 384 far 0 97 0 - 8.3-18.6 HB3 GLU 41 - QB LEU 384 far 0 76 0 - 8.8-27.7 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 8.8-9.8 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 10 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.3-2.6 2.3=100 QD1 LEU 87 + QB LEU 84 OK 77 100 80 96 2.9-5.3 3123/2.5=45, 3117=33...(20) QD2 LEU 45 - QB LEU 384 far 0 97 0 - 4.8-22.0 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 5.8-6.8 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 6.5-8.4 QD1 LEU 87 - QB LEU 384 far 0 100 0 - 7.4-15.5 QD1 LEU 65 - QB LEU 384 far 0 93 0 - 8.0-12.8 QD2 LEU 89 - QB LEU 384 far 0 100 0 - 8.8-15.2 QD1 LEU 84 - QB LEU 384 far 0 100 0 - 9.4-13.1 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 11 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.3-2.5 2.5=100 QG GLU 90 - HA GLU 385 far 4 89 5 - 3.4-21.7 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 4.7-6.6 QG GLU 90 - HA GLU 85 far 0 89 0 - 5.5-8.6 QB GLU 114 - HA GLU 85 far 0 98 0 - 7.0-9.0 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 7.5-9.5 QB GLU 67 - HA GLU 385 far 0 100 0 - 7.9-18.4 HG3 MET 83 - HA GLU 85 far 0 65 0 - 8.2-9.1 QB GLN 59 - HA GLU 385 far 0 95 0 - 8.8-12.8 QB GLU 67 - HA GLU 85 far 0 100 0 - 9.2-10.8 QB GLN 59 - HA GLU 85 far 0 95 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.48 A increased from 3.27 A): 1 out of 5 assignments used, quality = 0.99: * HG3 GLU 85 + HA GLU 85 OK 99 100 100 99 2.4-3.4 1389=86, 1.8/326=77...(6) HB2 LEU 89 - HA GLU 85 lone 2 99 43 5 2.1-4.7 8200/3032=3, ~1088=2 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 7.4-10.8 HB2 LEU 89 - HA GLU 385 far 0 99 0 - 9.8-17.8 HG3 GLU 67 - HA GLU 385 far 0 100 0 - 9.9-21.8 Violated in 0 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.97: * HG2 GLU 85 + HA GLU 85 OK 97 100 100 97 2.0-2.7 1390=79, 1.8/325=64...(5) HG2 GLU 81 - HA GLU 85 far 0 65 0 - 6.1-9.1 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 7.7-10.7 HG2 GLU 81 - HA GLU 385 far 0 65 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.3-2.5 2.5=100 HA ALA 63 - QB GLU 385 far 0 63 0 - 8.2-15.9 HA GLU 114 - QB GLU 85 far 0 93 0 - 8.4-9.8 HA ALA 42 - QB GLU 385 far 0 93 0 - 8.5-26.8 HA ALA 63 - QB GLU 85 far 0 63 0 - 8.6-12.3 HA ALA 43 - QB GLU 385 far 0 68 0 - 9.6-22.7 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 8 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.3-2.5 2.5=100 HG2 GLU 81 - QB GLU 85 far 7 65 10 - 3.3-6.7 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 6.4-9.0 HG2 GLU 81 - QB GLU 385 far 0 65 0 - 7.7-20.4 HG2 GLU 67 - QB GLU 385 far 0 90 0 - 9.4-19.5 QG GLN 105 - QB GLU 85 far 0 97 0 - 9.8-13.2 HG2 GLU 85 - QB GLU 385 far 0 100 0 - 9.8-15.8 QG GLN 105 - QB GLU 385 far 0 97 0 - 10.0-24.1 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 16 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 ARG 103 + HA ARG 103 OK 48 49 100 98 2.4-3.7 3544=63, 2.5/3552=42...(17) QD LYS 80 - HA LEU 386 far 0 76 0 - 5.5-18.6 QB LEU 84 - HA LEU 86 far 0 98 0 - 6.4-6.7 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 7.0-9.9 QB LEU 84 - HA LEU 386 far 0 98 0 - 7.3-17.4 QE MET 83 - HA LEU 86 far 0 98 0 - 8.0-8.3 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 8.2-12.1 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 8.4-12.4 HB2 ARG 108 - HA LEU 86 far 0 100 0 - 8.5-12.7 QB ARG 48 - HA LEU 386 far 0 87 0 - 8.8-25.6 QB ARG 48 - HA LEU 86 far 0 87 0 - 9.2-10.6 HG2 ARG 78 - HA LEU 86 far 0 100 0 - 9.3-12.3 QD LYS 80 - HA LEU 86 far 0 76 0 - 9.9-12.6 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.88 A increased from 3.27 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.5-3.8 4.3=75, 2.1/827=70...(12) HG2 ARG 103 + HA ARG 103 OK 38 38 100 100 2.9-4.0 3.9=97, 1.8/3544=84...(15) HG LEU 87 - HA LEU 86 far 0 100 0 - 4.8-7.0 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 5.9-9.6 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 6.8-15.1 HB ILE 100 - HA ARG 103 far 0 65 0 - 7.1-7.8 HG LEU 84 - HA LEU 86 far 0 95 0 - 7.9-9.3 HG LEU 84 - HA LEU 386 far 0 95 0 - 8.2-20.6 HG3 PRO 112 - HA LEU 386 far 0 90 0 - 8.5-17.5 HB3 ARG 124 - HA ARG 403 far 0 67 0 - 8.5-31.4 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 8.7-12.1 QB ARG 48 - HA LEU 386 far 0 76 0 - 8.8-25.6 QB ARG 48 - HA LEU 86 far 0 76 0 - 9.2-10.6 Violated in 0 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 3.7-4.1 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 12 assignments used, quality = 0.98: * QD2 LEU 86 + HA LEU 86 OK 98 100 100 98 2.1-3.1 827=80, 2.1/337=32...(11) QD1 LEU 122 + HA ARG 103 OK 29 49 73 82 3.0-4.6 3994/3.0=22, 3556/3.0=22...(15) QD2 LEU 122 - HA ARG 103 poor 19 47 40 - 3.2-5.9 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.3-4.8 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.7-6.7 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 6.1-6.9 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 6.4-8.8 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 8.1-8.7 QQG VAL 104 - HA LEU 86 far 0 87 0 - 8.7-9.9 QG1 VAL 88 - HA LEU 386 far 0 89 0 - 8.8-16.1 QD2 LEU 118 - HA ARG 403 far 0 42 0 - 9.5-27.2 Violated in 0 structures by 0.00 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 2.2-2.9 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; 3.11 A increased from 2.76 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 87 - HB2 LEU 86 far 0 100 0 - 4.4-6.8 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 7.0-9.3 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 7.4-11.2 HG LEU 84 - HB2 LEU 386 far 0 95 0 - 8.0-20.9 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 8.9-11.4 QB ARG 48 - HB2 LEU 386 far 0 76 0 - 9.7-26.9 HG3 PRO 112 - HB2 LEU 386 far 0 90 0 - 10.0-17.9 Violated in 0 structures by 0.00 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 2.1-2.6 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 5 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 7.1-8.3 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 7.9-9.8 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 8.1-12.1 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): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 88 - HA LEU 87 far 2 100 3 - 5.6-6.3 HB VAL 88 - HA LEU 387 far 0 100 0 - 8.2-21.0 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 4.39 A increased from 3.51 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.9-4.3 3.7=100 HG LEU 86 + HA LEU 87 OK 57 100 58 99 3.1-5.3 3076/2.9=57, ~1105=43...(13) QB ARG 48 - HA LEU 87 far 0 68 0 - 5.2-6.6 HG3 PRO 112 - HA LEU 387 far 0 95 0 - 5.7-17.7 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 6.0-7.5 HG LEU 84 - HA LEU 387 far 0 97 0 - 6.1-21.9 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 6.2-10.7 HG LEU 84 - HA LEU 87 far 0 97 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 2.0-3.5 4.0=84, 2.1/847=76...(11) QD1 LEU 65 - HA LEU 87 far 0 93 0 - 5.2-7.4 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 5.4-7.0 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 6.4-19.1 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 6.5-7.4 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 8.3-10.9 QD1 LEU 87 - HA LEU 387 far 0 100 0 - 8.3-21.6 QD1 LEU 65 - HA LEU 387 far 0 93 0 - 9.2-17.3 Violated in 2 structures by 0.01 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.0-3.5 847=100, 2.1/348=75...(13) HG LEU 65 - HA LEU 87 far 0 76 0 - 5.9-9.5 QD2 LEU 87 - HA LEU 387 far 0 100 0 - 9.4-22.2 Violated in 0 structures by 0.00 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 2.2-3.0 3.0=100 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 8.7-11.1 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 9 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.3-2.6 3.0=100 HG LEU 86 + HB2 LEU 87 OK 35 100 40 87 3.0-7.2 2.1/3052=38...(9) QB ARG 48 - HB2 LEU 87 far 0 68 0 - 4.7-7.7 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 4.9-6.9 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 4.9-9.1 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 6.7-10.7 HG3 PRO 112 - HB2 LEU 387 far 0 95 0 - 7.7-16.6 HG LEU 84 - HB2 LEU 387 far 0 97 0 - 7.7-21.6 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 8.0-25.7 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 9 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 4.2-6.2 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 4.7-6.8 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 7.2-8.6 QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 7.3-19.0 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 7.4-11.0 QD1 LEU 87 - HB2 LEU 387 far 0 100 0 - 9.6-22.0 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 9.8-17.2 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 2.0-3.2 3.1=100 ?HB3 LEU 73 - HB2 LEU 87 far 5 100 5 - 4.5-6.6 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 4.7-8.3 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): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 + HA VAL 88 OK 83 100 90 92 3.7-4.2 3105/3153=39...(9) 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 4 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.1-3.0 3.2=100 QG2 VAL 88 - HA VAL 388 far 0 100 0 - 7.5-13.8 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 9.6-12.0 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 2.2-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.9-4.0 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 4 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 - HB2 PRO 126 far 0 77 0 - 9.2-15.4 QG2 VAL 88 - HB VAL 388 far 0 100 0 - 9.6-12.9 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): 1 out of 11 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-2.6 3.0=100 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 4.7-6.7 HG3 GLU 85 - HA GLN 82 far 0 80 0 - 5.3-6.6 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 6.0-8.9 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 7.5-9.9 HB2 GLN 64 - HA LEU 89 far 0 89 0 - 8.4-11.3 HB2 GLN 64 - HA LEU 389 far 0 89 0 - 8.4-17.4 HG3 GLU 85 - HA LEU 389 far 0 99 0 - 9.0-17.6 HG3 GLU 67 - HA LEU 389 far 0 96 0 - 9.4-21.4 HG2 PRO 58 - HA LEU 89 far 0 100 0 - 9.7-11.1 HB VAL 119 - HA LEU 89 far 0 100 0 - 10.0-12.0 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 15 assignments used, quality = 0.98: * HG LEU 89 + HA LEU 89 OK 98 100 100 98 2.9-3.9 4.3=73, 2.1/365=58...(9) HB2 LEU 62 - HA LEU 89 far 14 81 18 - 4.1-8.2 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 4.9-6.2 QB LEU 84 - HA GLN 82 far 0 54 0 - 5.4-6.1 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 5.5-7.1 QD LYS 80 - HA GLN 82 far 0 77 0 - 6.1-9.1 QB LEU 84 - HA LEU 89 far 0 73 0 - 6.7-7.8 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 7.8-13.1 HG LEU 89 - HA GLN 82 far 0 83 0 - 8.3-10.7 HB2 LEU 45 - HA GLN 382 far 0 54 0 - 8.4-32.7 QD LYS 80 - HA GLN 382 far 0 77 0 - 8.5-21.4 QB LEU 84 - HA LEU 389 far 0 73 0 - 9.2-16.1 HG LEU 89 - HA LEU 389 far 0 100 0 - 9.6-19.6 QD LYS 80 - HA LEU 389 far 0 97 0 - 10.0-18.5 Violated in 5 structures by 0.03 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 4.09 A increased from 3.45 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 2.9-4.1 3.9=100 QD2 LEU 93 + HA LEU 89 OK 40 87 100 47 3.1-4.2 3289/3192=21, 3278=13...(5) QD1 LEU 89 - HA GLN 82 far 0 83 0 - 6.2-8.1 QD1 LEU 45 - HA GLN 382 far 0 82 0 - 7.1-29.3 HG LEU 73 - HA GLN 82 far 0 54 0 - 8.4-10.6 QD2 LEU 93 - HA LEU 389 far 0 87 0 - 8.9-16.0 QD1 LEU 89 - HA GLN 382 far 0 83 0 - 9.1-21.0 QD1 LEU 89 - HA LEU 389 far 0 100 0 - 9.3-17.5 Violated in 0 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 2 out of 12 assignments used, quality = 0.97: * QD2 LEU 89 + HA LEU 89 OK 95 100 100 95 1.7-3.3 856=60, 2.1/363=51...(9) QD1 LEU 65 + HA LEU 89 OK 39 90 60 72 3.1-4.4 8286/3168=26...(6) QD1 LEU 87 - HA LEU 89 far 0 100 0 - 5.8-8.0 QD2 LEU 45 - HA GLN 382 far 0 79 0 - 6.0-27.9 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.1-7.6 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 6.2-7.0 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 7.9-10.1 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 8.6-9.5 QD1 LEU 65 - HA LEU 389 far 0 90 0 - 8.9-13.2 QD2 LEU 45 - HA LEU 389 far 0 99 0 - 9.7-23.1 QD2 LEU 89 - HA LEU 389 far 0 100 0 - 9.8-15.9 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 7 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-2.6 3.0=100 HA ALA 115 - HB2 LEU 89 far 10 100 10 - 4.7-7.1 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 6.6-10.6 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 7.5-9.9 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 7.7-11.1 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 8.8-10.6 HA GLN 59 - HB2 LEU 389 far 0 83 0 - 9.9-14.3 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 9 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 109 - HB2 LEU 89 poor 9 89 53 20 3.2-5.9 3183/3.1=12, 3179/3.1=8 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 5.5-7.9 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 5.6-9.7 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 8.2-14.2 HB3 ARG 108 - HB2 LEU 89 far 0 78 0 - 8.6-11.0 QB LEU 84 - HB2 LEU 389 far 0 73 0 - 8.8-17.5 HG LEU 89 - HB2 LEU 389 far 0 100 0 - 9.0-21.0 QD LYS 80 - HB2 LEU 389 far 0 97 0 - 9.4-19.4 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 4 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 93 - HB2 LEU 89 poor 9 87 28 39 4.1-5.3 364/3.0=15, 3266/3.0=13...(6) QD1 LEU 89 - HB2 LEU 389 far 0 100 0 - 8.5-18.1 QD2 LEU 93 - HB2 LEU 389 far 0 87 0 - 8.7-17.1 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 7 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.9-2.9 3.1=100 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 4.8-6.1 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.3-8.1 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 7.7-9.7 QD2 LEU 45 - HB2 LEU 389 far 0 99 0 - 8.8-23.5 QD2 LEU 89 - HB2 LEU 389 far 0 100 0 - 9.3-16.9 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 9.8-14.3 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 5 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 GLU 113 - HA GLU 390 far 5 99 5 - 3.2-17.6 QG GLN 82 - HA GLU 390 far 0 68 0 - 8.5-26.3 HG3 GLN 59 - HA GLU 390 far 0 78 0 - 9.3-16.5 QB GLU 90 - HA GLU 390 far 0 100 0 - 10.0-23.4 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 9 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-2.8 3.4=100 QB GLU 85 - HA GLU 390 far 0 89 0 - 6.4-21.6 QB GLU 85 - HA GLU 90 far 0 89 0 - 6.8-8.5 QB GLU 114 - HA GLU 90 far 0 68 0 - 7.2-9.7 QB GLU 114 - HA GLU 390 far 0 68 0 - 7.3-21.3 HB2 LEU 118 - HA GLU 90 far 0 85 0 - 7.7-11.2 QB GLN 59 - HA GLU 390 far 0 57 0 - 8.7-14.4 QG GLU 90 - HA GLU 390 far 0 100 0 - 9.7-24.8 QB GLU 67 - HA GLU 390 far 0 87 0 - 9.9-19.2 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 2 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLU 90 - QB GLU 390 far 0 100 0 - 10.0-23.4 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 11 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 QB GLU 85 - QB GLU 390 far 0 89 0 - 4.9-19.4 QB GLU 85 - QB GLU 90 far 0 89 0 - 5.8-7.4 QB GLU 114 - QB GLU 390 far 0 68 0 - 5.8-18.8 QB GLU 114 - QB GLU 90 far 0 68 0 - 7.7-10.2 QB GLU 67 - QB GLU 390 far 0 87 0 - 8.2-17.0 QG GLU 90 - QB GLU 390 far 0 100 0 - 8.3-22.7 HG3 MET 83 - QB GLU 90 far 0 97 0 - 8.8-10.0 HB2 LEU 118 - QB GLU 90 far 0 85 0 - 9.1-12.4 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 9.3-11.1 QB GLN 59 - QB GLU 390 far 0 57 0 - 9.3-12.8 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 3 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 5.9-7.5 QB GLN 91 - HA GLN 391 far 0 100 0 - 8.6-20.6 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 8 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 3.5-3.8 3.6=100 QB ARG 66 - HA GLN 391 far 8 76 10 - 2.7-16.5 HG3 PRO 112 - HA GLN 391 far 2 90 3 - 1.4-17.9 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 6.2-11.4 HG LEU 84 - HA GLN 391 far 0 85 0 - 7.3-23.2 HG LEU 87 - HA GLN 91 far 0 60 0 - 7.9-9.1 QB ARG 66 - HA GLN 91 far 0 76 0 - 9.1-10.5 HG2 GLN 91 - HA GLN 391 far 0 100 0 - 9.5-21.9 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 12 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HA PHE 92 + QB GLN 91 OK 76 76 100 100 3.8-4.5 4.6=100 HA PRO 112 - QB GLN 391 far 0 97 0 - 5.8-15.3 HA PRO 112 - QB GLN 91 far 0 97 0 - 6.0-7.4 HB3 SER 111 - QB GLN 391 far 0 73 0 - 6.0-17.9 HA GLN 59 - QB GLN 391 far 0 93 0 - 6.9-12.2 HA ARG 46 - QB GLN 91 far 0 97 0 - 7.7-8.9 HA GLN 59 - QB GLN 91 far 0 93 0 - 8.1-10.9 HA GLN 91 - QB GLN 391 far 0 100 0 - 8.6-20.6 HA GLN 105 - QB GLN 91 far 0 100 0 - 8.7-10.9 HB3 SER 111 - QB GLN 91 far 0 73 0 - 9.3-10.4 HA PHE 92 - QB GLN 391 far 0 76 0 - 9.5-16.5 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 8 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HG3 PRO 112 - QB GLN 91 far 7 90 8 - 4.0-9.1 QB ARG 66 - QB GLN 391 far 6 76 8 - 2.6-13.6 HG3 PRO 112 - QB GLN 391 far 5 90 5 - 2.7-14.0 HG LEU 87 - QB GLN 91 far 0 60 0 - 5.3-6.4 QB ARG 66 - QB GLN 91 far 0 76 0 - 6.1-7.4 HG LEU 84 - QB GLN 391 far 0 85 0 - 6.9-19.0 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.3-10.4 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 5 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 ARG 66 - HA PHE 392 far 0 95 0 - 6.2-14.6 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 7.4-11.8 HB2 PHE 92 - HA PHE 392 far 0 100 0 - 8.4-15.1 HB2 CYS 49 - HA PHE 392 far 0 81 0 - 8.4-23.8 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 8 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 79 95 93 91 2.1-4.2 3744/3185=32, 685/1.8=32...(11) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.5-5.7 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 7.5-9.4 HA GLN 91 - HB2 PHE 392 far 0 76 0 - 7.9-19.7 HA PRO 112 - HB2 PHE 392 far 0 95 0 - 8.0-15.2 HA PHE 92 - HB2 PHE 392 far 0 100 0 - 8.4-15.1 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 8.4-9.6 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 11 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLN 101 - HA LEU 93 far 2 83 3 - 4.2-6.8 HB3 PRO 112 - HA LEU 93 far 2 78 3 - 3.8-9.2 HB3 GLU 113 - HA LEU 393 far 0 96 0 - 4.5-19.2 HG LEU 118 - HA LEU 93 far 0 100 0 - 5.5-8.6 HB3 PRO 112 - HA LEU 393 far 0 78 0 - 7.2-16.9 HG LEU 118 - HA LEU 393 far 0 100 0 - 7.8-22.1 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 8.1-10.0 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 8.7-10.2 HG LEU 122 - HA LEU 93 far 0 100 0 - 8.8-11.1 HB3 GLU 113 - HA LEU 93 far 0 96 0 - 9.5-13.2 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 9 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-3.6 874=92, 2.1/881=82...(15) HB2 GLU 113 - HA LEU 393 far 0 83 0 - 6.0-20.0 HB3 GLU 60 - HA LEU 393 far 0 99 0 - 7.3-13.3 HB2 PRO 109 - HA LEU 93 far 0 99 0 - 7.4-10.1 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 7.7-10.2 QB GLU 54 - HA LEU 93 far 0 81 0 - 8.4-13.3 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 8.6-11.9 QB ARG 123 - HA LEU 93 far 0 76 0 - 8.9-12.3 HB2 GLU 113 - HA LEU 93 far 0 83 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 3.5-4.0 4.0=100 HB3 LEU 96 - HA LEU 93 far 11 92 13 - 3.0-6.3 QD1 LEU 118 - HA LEU 93 far 2 100 3 - 3.7-6.5 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 6.1-7.9 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 6.3-8.5 QG1 VAL 88 - HA LEU 393 far 0 63 0 - 7.2-14.6 QD1 LEU 118 - HA LEU 393 far 0 100 0 - 7.7-20.1 QD2 LEU 118 - HA LEU 393 far 0 83 0 - 8.3-19.9 Violated in 3 structures by 0.01 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.7-2.5 881=100, 2.1/389=51...(18) QD1 LEU 89 - HA LEU 93 far 0 87 0 - 4.8-7.9 QD1 LEU 89 - HA LEU 393 far 0 87 0 - 7.2-19.7 QD2 LEU 93 - HA LEU 393 far 0 100 0 - 8.8-16.8 Violated in 0 structures by 0.00 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HA2 GLY 94 + HB2 LEU 93 OK 40 100 43 94 4.4-4.9 2.9/1176=61, ~1178=38...(7) HA LEU 62 - HB2 LEU 93 far 0 60 0 - 5.4-10.9 HA LEU 62 - HB2 LEU 393 far 0 60 0 - 8.2-17.8 HA2 GLY 94 - HB2 LEU 393 far 0 100 0 - 9.8-23.1 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 9 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 113 - HB2 LEU 393 far 0 83 0 - 4.4-21.6 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 8.0-10.9 HB2 PRO 109 - HB2 LEU 393 far 0 99 0 - 8.1-25.8 HB2 GLU 113 - HB2 LEU 93 far 0 83 0 - 8.4-14.0 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 8.4-11.6 HB3 PRO 98 - HB2 LEU 93 far 0 99 0 - 8.6-12.7 HB2 GLU 81 - HB2 LEU 393 far 0 89 0 - 8.8-26.4 HB3 GLU 60 - HB2 LEU 393 far 0 99 0 - 9.7-15.3 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 8 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-2.5 3.1=100 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 4.9-8.4 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 5.1-7.2 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 5.6-8.9 QG1 VAL 88 - HB2 LEU 393 far 0 63 0 - 6.3-16.3 QD1 LEU 118 - HB2 LEU 393 far 0 100 0 - 6.5-21.9 QD2 LEU 118 - HB2 LEU 393 far 0 83 0 - 6.7-21.9 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 7.7-9.8 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 4 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 89 - HB2 LEU 93 far 4 87 5 - 3.7-7.4 QD1 LEU 89 - HB2 LEU 393 far 0 87 0 - 6.1-21.7 QD2 LEU 93 - HB2 LEU 393 far 0 100 0 - 8.4-18.8 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 4 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 95 - HA ALA 395 far 0 100 0 - 4.3-10.8 QG ARG 48 - HA ALA 95 far 0 99 0 - 7.1-10.1 QG ARG 66 - HA ALA 395 far 0 81 0 - 8.2-16.6 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 3 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 95 - QB ALA 395 far 0 100 0 - 4.3-10.8 HA LEU 87 - QB ALA 95 far 0 100 0 - 9.7-11.0 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 5 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLN 101 - HA PRO 98 far 0 71 0 - 4.6-6.1 QG GLN 105 - HA PRO 98 far 0 100 0 - 4.8-7.1 HB2 PRO 58 - HA PRO 398 far 0 99 0 - 8.7-22.7 HG2 GLU 114 - HA PRO 398 far 0 98 0 - 9.2-31.1 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 12 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 398 far 0 92 0 - 5.1-19.6 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 6.5-8.8 HG LEU 93 - HA PRO 98 far 0 99 0 - 7.0-11.7 HB2 GLU 113 - HA PRO 398 far 0 63 0 - 7.3-27.8 QB GLU 54 - HA PRO 98 far 0 60 0 - 7.5-11.3 QB ARG 123 - HA PRO 98 far 0 92 0 - 7.9-11.9 HB VAL 104 - HA PRO 98 far 0 76 0 - 8.4-9.8 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 9.2-30.7 QB GLU 54 - HA PRO 398 far 0 60 0 - 9.2-18.0 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 9.6-27.8 HB VAL 104 - HA PRO 398 far 0 76 0 - 9.6-27.1 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 3 assignments used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 HA ALA 116 - HA PRO 398 far 0 65 0 - 7.5-24.1 HA ALA 116 - HA PRO 98 far 0 65 0 - 9.5-13.5 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 2.7-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 0 97 0 - 3.9-4.4 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 4.7-7.4 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 6.9-10.0 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 12 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 123 - HB2 PRO 398 far 0 92 0 - 4.2-20.7 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 7.5-10.2 HB3 PRO 126 - HB2 PRO 398 far 0 99 0 - 8.0-31.9 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 8.2-11.5 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 8.6-12.8 QB GLU 54 - HB2 PRO 398 far 0 60 0 - 8.7-19.1 HB2 GLU 113 - HB2 PRO 398 far 0 63 0 - 9.0-30.2 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 9.2-22.1 HB2 ARG 103 - HB2 PRO 398 far 0 99 0 - 9.3-29.2 HB VAL 104 - HB2 PRO 398 far 0 76 0 - 9.3-28.9 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 4.08 A increased from 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 HA ALA 116 - HB2 PRO 398 far 0 65 0 - 9.1-26.2 Violated in 0 structures by 0.00 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 1 out of 10 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 4.2-7.5 HA GLU 99 - HB3 PRO 98 far 0 97 0 - 5.5-5.7 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.8-6.4 HA ALA 102 - HB VAL 104 far 0 37 0 - 6.6-7.4 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 7.6-10.6 HA PRO 98 - HB VAL 104 far 0 74 0 - 8.4-9.8 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.9-10.6 HD2 PRO 112 - HB VAL 104 far 0 39 0 - 9.3-12.9 HA PRO 98 - HB VAL 404 far 0 74 0 - 9.6-27.1 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 13 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HB VAL 104 far 0 74 0 - 4.8-7.0 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 5.5-7.2 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 5.6-8.1 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 5.8-8.5 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 6.1-8.0 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 6.5-10.9 HG2 GLU 114 - HB3 PRO 398 far 0 98 0 - 8.4-32.5 HG2 GLN 101 - HB VAL 404 far 0 45 0 - 8.4-24.2 HB2 PRO 58 - HB3 PRO 398 far 0 99 0 - 9.0-23.9 HG2 GLU 60 - HB VAL 404 far 0 72 0 - 9.1-19.5 QG GLN 105 - HB VAL 404 far 0 74 0 - 9.3-26.2 HB2 PRO 98 - HB VAL 404 far 0 74 0 - 9.3-28.9 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 4 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 116 - HB VAL 104 far 1 41 3 - 3.8-6.0 HD2 PRO 98 - HB VAL 404 far 0 74 0 - 6.3-26.2 HA ALA 116 - HB3 PRO 398 far 0 65 0 - 7.7-25.5 Violated in 0 structures by 0.00 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 20 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.1-2.3 2.5=100 HB2 GLU 125 - HA GLU 99 far 5 95 5 - 2.6-16.5 QG PRO 126 - HA GLU 399 far 0 78 0 - 5.5-28.6 QB GLU 54 - HA GLU 99 far 0 63 0 - 5.9-10.8 QG PRO 126 - HA GLU 99 far 0 78 0 - 6.2-16.1 HG LEU 68 - HA PHE 50 far 0 84 0 - 6.4-9.2 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 6.5-7.2 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.8-7.0 HB2 GLU 125 - HA GLU 399 far 0 95 0 - 6.8-28.4 QB GLU 54 - HA GLU 399 far 0 63 0 - 7.4-18.7 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 8.0-8.3 HB3 PRO 58 - HA PHE 350 far 0 45 0 - 8.4-15.0 HB2 GLU 125 - HA PHE 350 far 0 77 0 - 9.1-29.7 HG LEU 68 - HA PHE 350 far 0 84 0 - 9.3-26.3 HB2 GLN 101 - HA PHE 50 far 0 79 0 - 9.3-12.2 HB3 PRO 58 - HA GLU 99 far 0 60 0 - 9.6-12.0 HG3 GLN 101 - HA PHE 50 far 0 83 0 - 9.7-13.6 QB GLU 54 - HA PHE 350 far 0 47 0 - 9.8-18.0 HB3 PRO 58 - HA PHE 50 far 0 45 0 - 9.9-13.8 HB3 PRO 97 - HA GLU 399 far 0 97 0 - 10.0-20.8 Violated in 0 structures by 0.00 A. Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.58 A increased from 3.37 A): 1 out of 8 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.5-3.4 3.4=100 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 6.1-11.0 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 6.9-19.2 HG3 GLU 60 - HA PHE 350 far 0 72 0 - 7.1-18.3 HB2 PRO 126 - HA GLU 399 far 0 68 0 - 8.0-33.5 HB VAL 88 - HA PHE 350 far 0 74 0 - 8.2-21.3 HB VAL 88 - HA PHE 50 far 0 74 0 - 9.2-13.4 QG GLU 99 - HA GLU 399 far 0 100 0 - 9.5-20.4 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 8 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.3 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 3.9-4.9 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.0-5.6 HA PRO 98 - HB2 GLU 413 far 0 54 0 - 7.3-27.8 HA ALA 102 - HB2 GLU 413 far 0 43 0 - 7.4-28.0 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.5-8.0 HD2 PRO 112 - HB2 GLU 413 far 0 45 0 - 9.2-14.6 HA PRO 98 - QB GLU 399 far 0 97 0 - 9.4-21.2 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 9 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 5.7-10.8 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 5.9-16.7 HB2 LEU 87 - HB2 GLU 413 far 0 53 0 - 6.2-16.9 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 7.1-14.3 QG GLU 99 - QB GLU 399 far 0 100 0 - 7.6-16.3 HG3 GLU 60 - HB2 GLU 413 far 0 48 0 - 7.7-20.1 HB2 PRO 126 - QB GLU 399 far 0 68 0 - 7.7-28.2 QG GLU 99 - HB2 GLU 413 far 0 59 0 - 10.0-24.8 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 6 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.7-2.9 3.0=100 HG2 ARG 103 + HA ILE 100 OK 81 87 95 98 2.1-4.4 3548=82, 1.8/3549=53...(11) HG2 ARG 123 - HA ILE 100 far 2 99 3 - 3.5-7.7 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 6.5-11.9 HB3 ARG 124 - HA ILE 400 far 0 90 0 - 8.8-27.4 HB3 GLU 53 - HA ILE 100 far 0 73 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 1.9-2.2 3.2=90, 1674/3.0=37...(28) QD1 ILE 100 - HA ILE 100 far 0 83 0 - 3.9-4.1 QQG VAL 104 - HA ILE 100 far 0 63 0 - 3.9-4.7 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 4.2-5.4 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 7.5-9.7 QD1 ILE 100 - HA ILE 400 far 0 83 0 - 8.7-16.4 QG2 ILE 100 - HA ILE 400 far 0 100 0 - 9.0-19.0 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 3.6-3.8 3.9=100 HB3 LEU 122 + HA ILE 100 OK 34 99 68 52 3.4-5.6 3.1/4005=36, 1611/422=13 Violated in 0 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 3.0-3.5 3.9=87, 3.2/422=64...(17) Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 1 out of 7 assignments used, quality = 0.83: QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 1.9-2.2 3.2=90, 3.2/424=37...(27) QD1 LEU 122 - HA ILE 100 far 17 97 18 - 2.0-4.3 QD2 LEU 122 - HA ILE 100 far 10 96 10 - 2.1-5.8 ! QD1 ILE 100 - HA ILE 100 far 0 100 0 - 3.9-4.1 QQG VAL 104 - HA ILE 100 far 0 99 0 - 3.9-4.7 QD1 ILE 100 - HA ILE 400 far 0 100 0 - 8.7-16.4 QG2 ILE 100 - HA ILE 400 far 0 83 0 - 9.0-19.0 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 2 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.7-2.9 3.0=100 HA PHE 92 - HB ILE 100 far 0 87 0 - 9.5-10.5 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): 3 out of 8 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 81 83 100 98 2.4-2.6 3.2=78, 2732/3.0=25...(15) HB3 LEU 96 + HB ILE 100 OK 66 83 88 91 1.8-3.2 3.1/3463=26, 3.1/3464=24...(20) QQG VAL 104 - HB ILE 100 far 2 63 3 - 3.2-4.1 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 7.3-9.1 QD1 ILE 100 - HB ILE 400 far 0 83 0 - 8.2-14.6 QG2 ILE 100 - HB ILE 400 far 0 100 0 - 8.8-17.1 HB3 LEU 96 - HB ILE 400 far 0 83 0 - 9.2-18.1 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 4 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-2.5 2.9=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 5.2-7.5 QB ALA 63 - HB ILE 400 far 0 63 0 - 9.1-13.4 HG12 ILE 100 - HB ILE 400 far 0 100 0 - 9.6-19.4 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 2 assignments used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.9-3.0 2.9=100 HG13 ILE 100 - HB ILE 400 far 0 100 0 - 9.4-19.5 Violated in 0 structures by 0.00 A. Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 2 out of 7 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.4-2.6 3.2=78, 2732/3.0=30...(15) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 LEU 122 - HB ILE 100 far 5 97 5 - 3.4-6.0 QQG VAL 104 - HB ILE 100 far 2 99 3 - 3.2-4.1 QD2 LEU 122 - HB ILE 100 far 0 96 0 - 3.8-7.6 QD1 ILE 100 - HB ILE 400 far 0 100 0 - 8.2-14.6 QG2 ILE 100 - HB ILE 400 far 0 83 0 - 8.8-17.1 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 9 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.4-2.6 3.0=100 HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.3-3.3 4089=62, 1.8/434=58...(21) HB3 PRO 58 - HA GLN 101 far 0 87 0 - 5.4-7.8 QB GLU 99 - HA GLN 101 far 0 97 0 - 6.9-7.2 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.6-8.1 HB2 GLU 125 - HA GLN 101 far 0 100 0 - 8.1-16.4 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 8.6-19.6 HB2 GLU 125 - HA GLN 401 far 0 100 0 - 8.8-27.7 HB3 PRO 97 - HA GLN 401 far 0 78 0 - 9.0-20.9 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 5 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.2-3.4 656=87, 1.8/4089=68...(21) HB2 PRO 58 - HA GLN 101 far 0 63 0 - 5.8-8.0 QG GLU 99 - HA GLN 101 far 0 65 0 - 6.5-7.2 HB2 PRO 58 - HA GLN 401 far 0 63 0 - 8.0-19.7 HG3 GLU 60 - HA GLN 401 far 0 97 0 - 9.5-16.5 Violated in 0 structures by 0.00 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLN 101 - HB2 GLU 125 far 0 84 0 - 8.1-16.4 HA GLN 101 - HB2 GLU 425 far 0 84 0 - 8.8-27.7 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 10 assignments used, quality = 0.97: * HG2 GLN 101 + HB2 GLN 101 OK 97 98 100 98 2.2-2.7 3.0=87, 434/3.0=34...(17) QG GLU 99 - HB2 GLU 125 far 0 49 0 - 3.8-14.0 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.5-7.1 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 5.8-19.1 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 6.5-8.7 QG GLU 99 - HB2 GLU 425 far 0 49 0 - 7.6-23.5 HG3 GLU 60 - HB2 GLU 425 far 0 78 0 - 8.3-26.3 HG2 GLN 101 - HB2 GLU 425 far 0 80 0 - 8.8-27.3 HG2 GLU 114 - HB2 GLN 401 far 0 71 0 - 9.7-27.0 HG3 GLU 60 - HB2 GLN 101 far 0 97 0 - 9.9-13.4 Violated in 0 structures by 0.00 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 3 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 - 8.1-10.1 HB3 LEU 118 - HA ALA 402 far 0 83 0 - 9.6-30.3 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 5 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 poor 5 60 35 26 1.7-3.8 484/2.9=11, 3448=9, 2.3/1796=9 HA GLU 99 - QB ALA 102 far 0 85 0 - 3.4-4.0 HA ARG 74 - QB ALA 42 far 0 67 0 - 9.7-11.8 HA ARG 74 - QB ALA 342 far 0 67 0 - 9.8-30.9 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; 3.18 A increased from 2.99 A): 1 out of 15 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 81 - HA LEU 386 far 0 54 0 - 4.5-20.1 QB GLN 82 - HA LEU 86 far 0 69 0 - 6.4-7.6 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 6.6-17.9 QB ARG 123 - HA ARG 103 far 0 78 0 - 7.0-11.5 HG LEU 93 - HA ARG 103 far 0 100 0 - 7.6-11.4 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 7.6-10.6 HB2 GLU 113 - HA LEU 386 far 0 49 0 - 7.7-19.6 HG LEU 93 - HA LEU 86 far 0 69 0 - 8.2-11.8 HB2 PRO 109 - HA LEU 86 far 0 68 0 - 8.9-10.9 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 8.9-10.4 QG PRO 75 - HA LEU 386 far 0 65 0 - 8.9-20.7 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 9.2-12.1 QB GLU 54 - HA ARG 103 far 0 78 0 - 9.6-15.5 QB GLN 82 - HA LEU 386 far 0 69 0 - 9.8-22.9 Violated in 0 structures by 0.00 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 15 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 81 - HA LEU 386 far 0 43 0 - 5.2-21.6 HG LEU 122 - HA ARG 103 far 0 85 0 - 5.2-7.7 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 5.6-14.0 HG LEU 118 - HA ARG 103 far 0 85 0 - 6.1-10.3 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 7.2-9.4 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 7.3-14.9 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 7.3-9.0 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 8.1-10.3 HB3 GLU 125 - HA ARG 403 far 0 83 0 - 8.4-32.0 HB3 GLU 113 - HA LEU 386 far 0 69 0 - 8.4-18.5 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 8.5-11.6 HB2 LEU 93 - HA ARG 103 far 0 92 0 - 9.0-10.9 HB2 ARG 124 - HA ARG 403 far 0 87 0 - 9.8-31.5 HB3 GLU 113 - HA ARG 403 far 0 100 0 - 9.9-28.0 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 6 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.9-4.3 3552=99, 2.5/3544=74...(15) HD2 ARG 108 - HA LEU 86 far 0 38 0 - 6.6-13.5 QD ARG 124 - HA ARG 403 far 0 76 0 - 7.9-29.3 QD ARG 124 - HA ARG 103 far 0 76 0 - 8.3-15.1 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.8-10.3 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 9.9-14.5 Violated in 1 structures by 0.02 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 4.7-8.8 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 6.5-8.8 HA PRO 98 - HB2 ARG 403 far 0 81 0 - 9.6-27.8 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): 2 out of 4 assignments used, quality = 0.90: * HG2 ARG 103 + HB2 ARG 103 OK 88 100 100 88 2.2-2.5 3.0=66, ~3544=15...(12) HB2 LEU 122 + HB2 ARG 103 OK 21 92 40 58 2.3-5.7 568/1.8=12, 3.1/3543=11...(15) HB ILE 100 - HB2 ARG 103 far 0 87 0 - 4.3-6.2 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 5.9-9.5 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 2.3-3.4 3.4=100 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 7.1-9.0 QD ARG 124 - HB2 ARG 403 far 0 76 0 - 7.6-27.7 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 8.1-13.1 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 6 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 5.2-7.6 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 7.5-8.2 QB ARG 123 - HA VAL 104 far 0 99 0 - 7.7-11.2 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 8.9-19.3 HB3 PRO 98 - HA VAL 404 far 0 76 0 - 9.0-30.4 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 2.3-2.6 2.3=100 QD1 LEU 122 + HA VAL 104 OK 29 100 80 36 1.9-5.5 726/3.0=15, 3994/3572=13...(5) QD2 LEU 122 - HA VAL 104 far 2 100 3 - 3.5-6.3 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 5.1-6.5 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 7.5-8.5 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 19 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.2-2.5 3.0=100 HA GLU 113 - HB3 PRO 398 far 0 74 0 - 7.4-26.7 HA GLU 113 - HB VAL 104 far 0 100 0 - 7.4-11.0 HD2 PRO 126 - HB3 PRO 398 far 0 45 0 - 7.4-29.2 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 7.8-9.0 HA GLU 113 - HB VAL 404 far 0 100 0 - 7.8-20.4 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 7.8-9.6 HA3 GLY 94 - HB VAL 404 far 0 98 0 - 8.0-23.3 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.1-8.2 HD2 PRO 126 - HB3 PRO 98 far 0 45 0 - 8.2-22.2 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 8.6-10.5 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 8.8-10.7 HD3 PRO 58 - HB3 PRO 398 far 0 58 0 - 8.9-21.4 HA VAL 104 - HB3 PRO 398 far 0 74 0 - 9.0-30.4 HD3 PRO 112 - HB VAL 104 far 0 98 0 - 9.0-12.9 HD2 PRO 97 - HB VAL 404 far 0 81 0 - 9.0-20.9 HA LEU 62 - HB VAL 104 far 0 90 0 - 9.2-13.2 HA2 GLY 110 - HB VAL 104 far 0 78 0 - 9.2-12.5 HD2 PRO 126 - HB VAL 104 far 0 71 0 - 9.5-16.8 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): 1 out of 15 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 poor 18 100 68 27 2.4-5.7 726/728=15, 452/3.0=10, 4015=4 QG2 ILE 100 - HB VAL 104 far 0 63 0 - 3.7-5.8 QG2 ILE 100 - HB3 PRO 398 far 0 39 0 - 4.0-20.0 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 4.8-6.9 QD1 ILE 100 - HB3 PRO 398 far 0 71 0 - 5.4-17.9 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 5.7-7.3 QD1 LEU 122 - HB3 PRO 398 far 0 74 0 - 6.4-24.3 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 6.5-8.2 QQG VAL 104 - HB3 PRO 398 far 0 74 0 - 6.8-21.2 QD2 LEU 122 - HB3 PRO 398 far 0 73 0 - 7.3-25.0 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 7.5-8.4 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 8.0-9.0 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 8.6-11.2 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 9.4-12.9 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 8 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 4.4-8.4 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 6.3-8.0 QB GLU 114 - HA GLN 405 far 0 85 0 - 7.4-25.9 QB GLU 114 - HA GLN 105 far 0 85 0 - 7.9-11.1 QB GLU 85 - HA GLN 105 far 0 63 0 - 9.8-13.2 HB2 PRO 112 - HA GLN 105 far 0 100 0 - 9.8-14.2 HB3 PRO 58 - HA GLN 105 far 0 83 0 - 9.9-12.9 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 4 assignments used, quality = 0.98: * QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.2-2.7 1418=86, 1215/3.0=41...(11) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 5.3-6.9 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 8.3-12.4 HG2 GLU 114 - HA GLN 405 far 0 97 0 - 8.5-29.7 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 10 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.2-2.5 2.5=100 QA GLY 106 + QB GLN 105 OK 39 78 85 59 3.4-3.7 4.5=31, 3606/2.1=16...(6) QA GLY 121 - QB GLN 405 far 0 100 0 - 4.7-24.7 HA PRO 112 - QB GLN 105 far 0 99 0 - 7.2-12.4 HB3 SER 111 - QB GLN 405 far 0 83 0 - 8.2-26.9 HA GLN 91 - QB GLN 105 far 0 100 0 - 8.2-10.1 QA GLY 127 - QB GLN 105 far 0 99 0 - 8.3-19.3 HA PRO 112 - QB GLN 405 far 0 99 0 - 8.4-23.0 QA GLY 127 - QB GLN 405 far 0 99 0 - 9.0-31.5 HA PHE 92 - QB GLN 105 far 0 85 0 - 10.0-11.4 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 7 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.0 2.1=100 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 3.9-6.4 HG2 GLU 114 - QB GLN 405 far 0 97 0 - 5.8-28.1 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 6.8-9.7 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 9.4-13.3 HG2 GLU 85 - QB GLN 405 far 0 97 0 - 9.8-25.5 HB2 PRO 58 - QB GLN 105 far 0 99 0 - 9.9-11.9 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 12 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 far 13 84 15 - 3.3-5.0 QB GLN 107 - HA ARG 108 far 0 61 0 - 3.7-4.5 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.6-9.4 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 7.4-11.2 HB2 GLN 64 - HA ALA 361 far 0 84 0 - 7.6-17.3 HB VAL 88 - HA ALA 61 far 0 67 0 - 7.6-10.9 HB VAL 119 - HA ALA 361 far 0 54 0 - 8.1-16.4 QG GLU 125 - HA ALA 361 far 0 95 0 - 8.9-23.8 QG GLU 125 - HA GLN 107 far 0 100 0 - 9.4-18.3 HB VAL 119 - HA ALA 61 far 0 54 0 - 9.4-12.9 HB2 LEU 87 - HA ALA 61 far 0 57 0 - 9.9-12.5 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 7 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-3.4 3.4=100 HG3 GLN 59 - HA ALA 361 far 11 91 13 - 2.7-9.5 QG GLN 107 - HA ARG 108 far 2 61 3 - 4.1-5.7 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 6.9-9.5 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 7.0-14.9 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 7.1-14.6 HG2 GLU 113 - HA ARG 408 far 0 33 0 - 8.8-22.3 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 4 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 64 96 85 79 3.7-4.5 4.7=48, 3.8/3616=33...(7) HA LEU 122 - QB GLN 107 far 0 89 0 - 7.6-10.7 HB2 SER 111 - QB GLN 107 far 0 87 0 - 8.7-10.6 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 6 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 - 6.7-10.0 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 6.9-9.6 HG LEU 93 - HA PRO 109 far 0 99 0 - 7.7-10.0 HB2 GLU 81 - HA PRO 109 far 0 76 0 - 8.1-14.3 HB3 PRO 98 - HA PRO 409 far 0 100 0 - 9.9-34.3 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 4.16 A increased from 3.70 A): 2 out of 9 assignments used, quality = 1.00: * HG2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 QB GLU 114 + HA PRO 109 OK 96 99 98 100 2.0-4.2 3856=93, 2.5/3867=57...(11) HB2 LEU 118 - HA PRO 109 far 0 92 0 - 5.9-8.2 QB GLU 85 - HA PRO 109 far 0 89 0 - 7.8-8.7 QB GLU 67 - HA PRO 409 far 0 90 0 - 8.2-23.7 QB GLN 105 - HA PRO 109 far 0 97 0 - 8.3-10.8 QB GLN 59 - HA PRO 109 far 0 100 0 - 8.8-15.7 QB GLN 105 - HA PRO 409 far 0 97 0 - 9.4-29.8 HG3 PRO 98 - HA PRO 409 far 0 100 0 - 9.6-34.1 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 3.6-4.1 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; 3.01 A increased from 2.54 A): 2 out of 14 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 63 99 78 83 1.6-4.3 3856/2.3=33, 3.9/3704=25...(12) HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 5.0-6.3 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 7.4-13.8 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 7.6-10.6 QB GLU 67 - HB2 PRO 409 far 0 90 0 - 7.9-22.2 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 8.1-8.8 QB GLN 105 - HB2 PRO 409 far 0 97 0 - 8.2-28.1 HG3 PRO 98 - HB2 PRO 409 far 0 100 0 - 8.6-32.0 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.7-9.6 HG3 PRO 98 - HB3 PRO 426 far 0 97 0 - 8.8-30.1 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 9.1-16.1 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 9.4-19.4 HB2 GLU 60 - HB2 PRO 409 far 0 83 0 - 9.4-21.1 Violated in 0 structures by 0.00 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 3.0-3.9 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 6 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 - 6.1-6.9 HA GLU 81 - HA3 GLY 110 far 0 93 0 - 6.8-10.5 HA GLU 113 - HA3 GLY 410 far 0 81 0 - 9.0-19.3 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 9.4-11.6 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 9.9-10.6 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 - 4.0-5.9 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 15 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 4.8-6.6 QB GLN 59 - HA PRO 412 far 0 96 0 - 5.1-10.3 QB GLU 114 - HA PRO 112 far 0 90 0 - 5.4-6.2 QB GLU 85 - HA PRO 112 far 0 71 0 - 5.5-6.9 QB GLN 59 - HA PRO 112 far 0 96 0 - 5.8-9.2 QB GLU 67 - HA PRO 412 far 0 73 0 - 6.2-16.7 HB2 GLU 60 - HA PRO 412 far 0 63 0 - 6.6-15.1 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 7.0-9.9 QB GLN 105 - HA PRO 112 far 0 100 0 - 7.2-12.4 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 7.2-10.6 HB2 PRO 112 - HA PRO 412 far 0 100 0 - 8.2-11.0 QB GLN 105 - HA PRO 412 far 0 100 0 - 8.4-23.0 HB2 GLU 60 - HA PRO 112 far 0 63 0 - 9.8-12.4 QB GLU 67 - HA PRO 112 far 0 73 0 - 9.8-12.0 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 3 assignments used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 112 - HA PRO 412 far 0 100 0 - 8.8-12.0 HB3 CYS 69 - HA PRO 112 far 0 63 0 - 9.4-11.3 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 14 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLN 91 - HB2 PRO 412 far 2 97 3 - 1.7-17.0 HA PHE 92 - HB2 PRO 112 far 2 95 3 - 4.1-6.6 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 4.3-6.5 HA PHE 92 - HB2 PRO 412 far 0 95 0 - 4.5-13.0 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 5.1-6.6 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 5.8-10.3 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 7.1-10.1 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 8.1-11.9 HA PRO 112 - HB2 PRO 412 far 0 100 0 - 8.2-11.0 HA ARG 46 - HB2 PRO 412 far 0 100 0 - 9.2-20.6 HB3 SER 111 - HB2 PRO 412 far 0 93 0 - 9.5-13.9 HA GLN 105 - HB2 PRO 112 far 0 99 0 - 9.8-14.2 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 9.9-12.0 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 3 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 112 - HB2 PRO 412 far 0 100 0 - 7.1-10.1 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 8.8-10.6 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 20 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 60 - HA GLU 413 far 5 96 5 - 3.3-15.8 HG LEU 93 - HA GLU 413 far 4 83 5 - 2.9-17.9 HG LEU 68 - HA GLU 413 far 0 76 0 - 5.0-19.0 HB2 GLU 113 - HA ARG 66 far 0 58 0 - 5.4-12.2 HB2 GLU 113 - HA ARG 366 far 0 58 0 - 5.5-18.2 HG LEU 68 - HA ARG 66 far 0 37 0 - 5.8-8.6 HG LEU 93 - HA GLU 113 far 0 83 0 - 6.5-11.4 HB3 PRO 97 - HA GLU 413 far 0 87 0 - 7.0-22.5 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.0-8.4 HB3 GLU 60 - HA GLU 113 far 0 96 0 - 7.2-13.9 HB3 PRO 98 - HA GLU 413 far 0 63 0 - 7.4-26.7 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 8.3-9.6 HB2 GLU 81 - HA ARG 366 far 0 57 0 - 8.5-16.5 HB3 GLU 60 - HA ARG 366 far 0 51 0 - 8.7-17.7 HG LEU 68 - HA ARG 366 far 0 37 0 - 8.8-21.1 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 8.9-11.6 QB GLN 82 - HA ARG 66 far 0 44 0 - 9.5-10.6 HB2 GLU 113 - HA GLU 413 far 0 100 0 - 9.5-14.4 HG LEU 68 - HA GLU 113 far 0 76 0 - 9.8-18.1 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 10 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.1-3.1 1431=100, 1.8/1429=63...(15) HG3 GLU 67 - HA GLU 413 far 1 57 3 - 3.6-20.2 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 4.7-13.0 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 5.4-15.3 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 6.1-10.5 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 6.8-7.4 HG3 GLU 113 - HA GLU 413 far 0 100 0 - 6.8-13.9 HB2 MET 83 - HA ARG 66 far 0 57 0 - 7.1-8.3 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 9.0-17.5 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 15 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.1-3.9 1429=100, 1.8/1431=82...(17) HG3 GLN 64 - HA GLU 413 far 13 89 15 - 2.8-16.5 HG3 GLN 59 - HA GLU 113 far 5 90 5 - 4.2-7.9 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 4.4-15.9 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 4.4-12.9 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 4.8-15.3 QB GLU 90 - HA GLU 413 far 0 99 0 - 5.1-16.2 QB GLU 90 - HA ARG 366 far 0 56 0 - 5.4-17.8 HG3 GLN 71 - HA GLU 413 far 0 90 0 - 6.7-23.6 HG2 GLU 113 - HA GLU 413 far 0 100 0 - 7.3-14.1 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 7.3-9.7 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 7.6-9.0 HG3 GLN 59 - HA ARG 366 far 0 47 0 - 7.8-15.5 HG3 GLN 64 - HA GLU 113 far 0 89 0 - 7.8-15.3 QB GLU 90 - HA ARG 66 far 0 56 0 - 8.3-9.5 Violated in 2 structures by 0.01 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 32 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.4-3.0 3.0=100 HA3 GLY 94 - HB2 GLU 413 far 2 97 3 - 3.6-21.6 HA2 GLY 110 - HB2 GLU 81 far 0 47 0 - 5.2-11.2 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.2-6.3 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 5.4-14.1 HA ARG 66 - HB2 GLU 113 far 0 100 0 - 5.4-12.2 HA ARG 66 - HB2 GLU 413 far 0 100 0 - 5.5-18.2 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.5-6.5 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 5.6-14.2 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.7-6.3 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 5.9-10.4 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 6.7-8.7 HD2 PRO 126 - QB GLU 399 far 0 36 0 - 6.7-26.3 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 7.0-18.1 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 7.6-9.2 HD3 PRO 112 - HB2 GLU 413 far 0 99 0 - 7.7-14.5 HA LYS 80 - HB2 GLU 381 far 0 64 0 - 7.7-19.8 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 8.3-9.6 HA ARG 66 - HB2 GLU 381 far 0 67 0 - 8.5-16.5 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 8.8-19.0 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 8.9-11.6 HD2 PRO 97 - QB GLU 399 far 0 42 0 - 9.1-15.3 HD2 PRO 97 - HB2 GLU 413 far 0 83 0 - 9.2-22.7 HD3 PRO 58 - QB GLU 99 far 0 46 0 - 9.2-11.5 HA2 GLY 110 - HB2 GLU 413 far 0 81 0 - 9.3-21.5 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.3-10.2 HA3 GLY 94 - HB2 GLU 381 far 0 62 0 - 9.4-27.6 HA LYS 80 - HB2 GLU 113 far 0 99 0 - 9.4-14.2 HA GLU 113 - HB2 GLU 413 far 0 100 0 - 9.5-14.4 HA3 GLY 94 - QB GLU 99 far 0 54 0 - 9.6-10.8 HA VAL 104 - HB2 GLU 413 far 0 100 0 - 9.6-24.4 HD3 PRO 58 - HB2 GLU 113 far 0 89 0 - 9.8-14.0 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; 3.01 A increased from 2.83 A): 2 out of 14 assignments used, quality = 1.00: * HG3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 66 66 100 100 2.3-3.0 3.0=100 HG3 GLU 67 - HB2 GLU 413 far 3 57 5 - 1.7-21.7 HG3 GLU 81 - HB2 GLU 381 far 0 66 0 - 4.8-24.6 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 6.5-12.0 HG3 PRO 58 - QB GLU 399 far 0 28 0 - 6.9-19.8 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 7.2-9.3 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 7.7-11.8 HG3 GLU 113 - HB2 GLU 413 far 0 100 0 - 8.0-16.0 HG3 GLU 113 - HB2 GLU 381 far 0 67 0 - 8.3-16.9 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 8.4-12.3 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 8.4-12.8 HG3 GLU 67 - HB2 GLU 381 far 0 31 0 - 9.0-20.4 HG3 GLU 67 - HB2 GLU 113 far 0 57 0 - 9.4-18.6 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 15 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLU 90 - HB2 GLU 381 far 3 65 5 - 2.0-20.7 QB GLU 90 - HB2 GLU 413 far 2 99 3 - 3.3-17.3 HG3 GLN 64 - HB2 GLU 413 far 0 89 0 - 4.7-19.2 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 4.7-7.4 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 5.8-10.8 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 6.9-11.6 HG3 GLN 71 - HB2 GLU 413 far 0 90 0 - 7.1-25.1 QG GLN 82 - HB2 GLU 381 far 0 49 0 - 7.2-21.5 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 7.7-17.1 HG2 GLU 113 - HB2 GLU 381 far 0 67 0 - 8.4-17.8 HG2 GLU 113 - HB2 GLU 413 far 0 100 0 - 8.5-15.7 HG3 GLN 59 - QB GLU 399 far 0 48 0 - 8.9-18.4 HG3 GLN 64 - HB2 GLU 113 far 0 89 0 - 9.6-17.5 QG GLN 107 - HB2 GLU 113 far 0 65 0 - 9.9-12.6 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; 3.63 A increased from 3.23 A): 1 out of 19 assignments used, quality = 1.00: * HG3 GLU 114 + HA GLU 114 OK 100 100 100 100 2.4-4.0 1446=95, 1.8/504=64...(9) HG3 GLU 67 - HA GLU 414 far 5 90 5 - 3.4-24.9 HB2 GLN 64 - HA GLU 414 far 2 95 3 - 4.2-20.2 HG2 PRO 58 - HA TYR 352 far 0 65 0 - 6.1-11.5 QG GLU 54 - HA TYR 52 far 0 67 0 - 6.2-8.8 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 6.6-9.2 QG GLU 54 - HA TYR 352 far 0 67 0 - 6.8-10.9 QB GLN 107 - HA GLU 114 far 0 60 0 - 6.9-8.8 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 7.0-11.6 HB VAL 119 - HA TYR 352 far 0 69 0 - 7.2-14.0 HG3 GLU 85 - HA GLU 114 far 0 97 0 - 7.3-9.2 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.7-10.9 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 7.7-10.6 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 7.8-10.3 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 7.8-9.6 HG2 PRO 97 - HA GLU 414 far 0 93 0 - 8.3-26.2 HB VAL 119 - HA TYR 52 far 0 69 0 - 8.8-11.5 HB2 GLN 64 - HA TYR 352 far 0 60 0 - 9.7-19.0 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 9.9-14.3 Violated in 6 structures by 0.07 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 27 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-2.4 2.5=100 QB GLN 59 - HA TYR 352 far 10 68 15 - 2.1-11.2 HB2 GLU 60 - HA TYR 52 far 3 61 5 - 3.5-7.9 QB GLN 59 - HA GLU 114 far 2 100 3 - 3.6-11.3 HB2 GLU 60 - HA TYR 352 far 0 61 0 - 4.0-11.9 QB GLU 67 - HA GLU 414 far 0 99 0 - 4.1-20.3 HB3 GLN 64 - HA GLU 414 far 0 65 0 - 4.7-21.9 QB GLN 105 - HA GLU 414 far 0 85 0 - 4.7-26.5 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 5.0-7.5 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 5.1-7.8 HG3 PRO 98 - HA GLU 414 far 0 96 0 - 5.2-30.4 QG GLU 90 - HA GLU 414 far 0 68 0 - 6.6-21.8 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 6.7-8.8 HB2 PRO 112 - HA TYR 52 far 0 56 0 - 7.0-13.8 HB2 GLU 60 - HA GLU 414 far 0 96 0 - 7.2-19.8 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.2-8.1 QB GLN 59 - HA TYR 52 far 0 68 0 - 7.2-11.7 QB GLN 59 - HA GLU 414 far 0 100 0 - 7.8-15.3 QB GLN 71 - HA GLU 414 far 0 65 0 - 8.0-25.8 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 8.2-13.8 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 8.3-10.7 QB GLU 85 - HA GLU 114 far 0 98 0 - 8.4-9.8 HG3 PRO 97 - HA GLU 414 far 0 93 0 - 8.4-25.4 HB2 PRO 112 - HA TYR 352 far 0 56 0 - 9.2-16.2 QB GLU 67 - HA GLU 114 far 0 99 0 - 9.5-17.4 HB2 GLU 60 - HA GLU 114 far 0 96 0 - 9.8-15.9 HB3 GLN 64 - HA TYR 352 far 0 38 0 - 10.0-19.5 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.96 A increased from 3.34 A): 1 out of 13 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 3.2-4.1 4.0=94, 1.8/502=83...(8) HG2 GLU 60 - HA TYR 52 poor 20 56 35 - 2.5-6.5 HG2 GLU 60 - HA TYR 352 far 3 56 5 - 2.9-14.1 QG GLN 105 - HA GLU 414 far 2 97 3 - 3.5-25.8 HG2 GLN 101 - HA GLU 414 far 2 90 3 - 4.4-25.0 HG2 GLU 67 - HA GLU 414 far 0 90 0 - 4.9-23.9 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 5.2-10.6 HB2 PRO 98 - HA GLU 414 far 0 98 0 - 6.9-31.3 HG2 GLU 60 - HA GLU 414 far 0 90 0 - 7.0-20.5 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 7.4-10.0 HB2 PRO 58 - HA TYR 352 far 0 68 0 - 7.5-12.0 HG2 GLU 85 - HA GLU 114 far 0 100 0 - 8.7-10.2 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 9.1-10.6 Violated in 2 structures by 0.01 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.4 2.5=100 HA ALA 63 - QB GLU 414 far 2 93 3 - 3.8-16.3 HA ALA 63 - QB GLU 114 far 0 93 0 - 7.0-14.6 HA GLU 85 - QB GLU 114 far 0 93 0 - 7.0-9.0 HA LEU 68 - QB GLU 414 far 0 83 0 - 7.7-22.8 HA LEU 96 - QB GLU 414 far 0 81 0 - 9.0-21.2 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 9 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLU 67 - QB GLU 414 far 0 90 0 - 4.1-22.7 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 4.6-6.9 QB GLN 107 - QB GLU 114 far 0 60 0 - 4.7-7.7 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 5.1-7.3 HB2 GLN 64 - QB GLU 414 far 0 95 0 - 6.1-18.9 HB VAL 119 - QB GLU 114 far 0 100 0 - 7.9-11.2 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 8.7-11.2 HG2 PRO 97 - QB GLU 414 far 0 93 0 - 9.7-24.8 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 11 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.4 2.5=100 QG GLN 105 - QB GLU 414 far 0 97 0 - 4.2-24.1 HG2 GLU 67 - QB GLU 414 far 0 90 0 - 5.3-21.7 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 6.0-8.7 HG2 GLN 101 - QB GLU 414 far 0 90 0 - 6.1-23.7 HB2 PRO 98 - QB GLU 414 far 0 98 0 - 8.0-29.5 HG2 GLU 60 - QB GLU 414 far 0 90 0 - 8.2-19.4 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 8.2-10.4 HG2 GLU 81 - QB GLU 114 far 0 65 0 - 8.3-13.6 QG GLN 105 - QB GLU 114 far 0 97 0 - 8.9-12.1 HG2 GLN 101 - QB GLU 114 far 0 90 0 - 9.7-13.0 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): 1 out of 8 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 far 12 95 13 - 3.6-3.9 HG LEU 62 - HA ALA 116 far 0 88 0 - 4.9-8.2 HG LEU 62 - HA ALA 115 far 0 96 0 - 6.6-10.6 HG LEU 62 - HA ALA 416 far 0 88 0 - 6.7-13.2 QB ALA 55 - HA ALA 416 far 0 56 0 - 7.1-15.9 HG LEU 62 - HA ALA 415 far 0 96 0 - 9.3-15.8 QB ALA 115 - HA ALA 416 far 0 95 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 2 out of 11 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 89 + QB ALA 115 OK 46 100 80 57 2.2-3.5 3.9/1680=31...(6) HA ALA 116 - QB ALA 115 far 0 96 0 - 3.6-3.9 HA GLN 59 - QB ALA 115 far 0 85 0 - 4.1-7.7 QA GLY 106 - QB ALA 115 far 0 92 0 - 6.5-8.7 HA GLN 59 - QB ALA 415 far 0 85 0 - 7.0-12.1 HA LEU 65 - QB ALA 115 far 0 85 0 - 8.4-10.2 HA LEU 89 - QB ALA 415 far 0 100 0 - 9.8-15.1 HA LEU 65 - QB ALA 415 far 0 85 0 - 9.8-14.8 HA ALA 116 - QB ALA 415 far 0 96 0 - 9.8-14.9 HA GLN 82 - QB ALA 115 far 0 90 0 - 9.9-11.4 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 4 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 - 5.0-5.0 QB ALA 116 - HA ALA 416 far 0 100 0 - 7.6-12.2 QB ALA 116 - HA ALA 415 far 0 95 0 - 9.4-14.8 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 10 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 4.9-18.7 HA ALA 115 - QB ALA 116 far 0 96 0 - 5.0-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.0-6.7 HA LEU 65 - QB ALA 416 far 0 99 0 - 5.8-12.6 HA LEU 89 - QB ALA 416 far 0 97 0 - 7.5-12.1 HA ALA 116 - QB ALA 416 far 0 100 0 - 7.6-12.2 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.7-11.0 HA ALA 115 - QB ALA 416 far 0 96 0 - 9.4-14.8 QA GLY 106 - QB ALA 416 far 0 65 0 - 9.6-20.2 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 9 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA ALA 417 far 3 65 5 - 2.9-14.9 HB2 LEU 96 - HA ALA 417 far 0 78 0 - 5.0-21.2 QB ALA 63 - HA ALA 117 far 0 65 0 - 5.6-13.3 QB ALA 63 - HA GLU 353 far 0 62 0 - 5.7-15.7 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 6.4-9.0 HB3 LEU 68 - HA ALA 417 far 0 99 0 - 8.0-23.0 QB ALA 63 - HA GLU 53 far 0 62 0 - 8.6-13.0 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 1 out of 16 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 poor 10 49 65 32 2.0-4.1 389/2.9=20, 2225=12, 2247/3.5=5 HA GLU 60 - QB ALA 363 far 2 49 5 - 0.8-11.4 HA ALA 117 - QB ALA 363 far 2 64 3 - 2.9-14.9 HA GLU 60 - QB ALA 417 far 0 87 0 - 3.3-15.3 HA ALA 117 - QB ALA 63 far 0 64 0 - 5.6-13.3 HA GLU 53 - QB ALA 363 far 0 61 0 - 5.7-15.7 HA GLU 67 - QB ALA 63 far 0 31 0 - 5.8-7.5 HA THR 56 - QB ALA 417 far 0 96 0 - 6.0-16.9 HA GLU 67 - QB ALA 363 far 0 31 0 - 6.1-16.1 HA GLU 60 - QB ALA 117 far 0 87 0 - 6.5-12.7 HA GLU 67 - QB ALA 417 far 0 60 0 - 6.9-20.7 HA THR 56 - QB ALA 63 far 0 57 0 - 7.6-10.8 HA THR 56 - QB ALA 363 far 0 57 0 - 8.2-14.4 HA GLU 53 - QB ALA 63 far 0 61 0 - 8.6-13.0 HA THR 56 - QB ALA 117 far 0 96 0 - 9.5-14.6 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 12 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 98 - HA LEU 418 far 6 85 8 - 3.6-29.4 QB GLU 114 - HA LEU 118 far 0 99 0 - 4.6-7.9 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 5.8-8.8 QB GLN 59 - HA LEU 118 far 0 97 0 - 6.3-12.2 QB GLN 105 - HA LEU 418 far 0 68 0 - 7.0-28.1 HB2 GLU 60 - HA LEU 418 far 0 100 0 - 7.1-19.8 HB3 GLN 64 - HA LEU 418 far 0 83 0 - 7.6-24.3 HG3 PRO 97 - HA LEU 418 far 0 81 0 - 7.7-24.3 QB GLN 59 - HA LEU 418 far 0 97 0 - 8.3-18.2 QB GLN 105 - HA LEU 118 far 0 68 0 - 9.1-11.1 QB GLU 67 - HA LEU 418 far 0 100 0 - 9.5-23.5 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 3 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 102 - HA LEU 418 far 0 83 0 - 5.5-26.5 QB ALA 102 - HA LEU 118 far 0 83 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.68 A increased from 3.46 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.0-3.6 2.1/887=88, 888=81...(8) HG LEU 122 + HA LEU 118 OK 65 100 78 84 2.8-5.0 4004=56, 4017/3.0=39...(4) HB3 ARG 103 - HA LEU 118 far 0 87 0 - 5.3-8.7 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 7.0-13.4 HB3 GLN 101 - HA LEU 418 far 0 90 0 - 7.1-27.4 HB2 LEU 93 - HA LEU 418 far 0 100 0 - 7.5-25.6 HB3 GLU 113 - HA LEU 118 far 0 90 0 - 9.1-11.1 HB2 LEU 93 - HA LEU 118 far 0 100 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 1 out of 6 assignments used, quality = 0.87: QD2 LEU 118 + HA LEU 118 OK 87 89 100 98 1.8-2.8 887=89, 2.1/888=39...(10) ! QD1 LEU 118 - HA LEU 118 far 5 100 5 - 3.4-4.1 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 6.9-9.4 QD1 LEU 93 - HA LEU 418 far 0 100 0 - 7.9-22.5 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 8.5-10.6 HB3 LEU 96 - HA LEU 418 far 0 96 0 - 9.4-23.6 Violated in 0 structures by 0.00 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 1.8-2.8 887=100, 2.1/888=39...(11) QD1 LEU 118 - HA LEU 118 far 4 89 5 - 3.4-4.1 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.3-7.0 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 6.9-9.4 QD1 LEU 93 - HA LEU 418 far 0 83 0 - 7.9-22.5 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 8.5-10.6 HB3 LEU 96 - HA LEU 418 far 0 100 0 - 9.4-23.6 Violated in 0 structures by 0.00 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 5.2-8.1 HA2 GLY 57 - HB2 LEU 418 far 0 90 0 - 9.5-18.6 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 3 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 - 6.8-10.0 QB ALA 102 - HB2 LEU 418 far 0 83 0 - 7.5-25.3 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 122 - HB2 LEU 118 poor 18 100 23 81 3.8-5.6 4017/1.8=57, 4004/3.0=52 HB3 ARG 103 - HB2 LEU 118 far 4 87 5 - 4.2-7.7 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 6.7-10.1 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 7.6-11.3 HB3 GLN 101 - HB2 LEU 418 far 0 90 0 - 8.0-26.5 HB2 LEU 93 - HB2 LEU 418 far 0 100 0 - 8.1-25.5 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.8-13.9 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 9.0-11.5 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 9.4-12.9 HB3 GLU 113 - HB2 LEU 418 far 0 90 0 - 9.9-22.6 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 7 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-2.7 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 - 4.5-7.2 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 6.8-10.0 QD1 LEU 93 - HB2 LEU 418 far 0 100 0 - 8.9-21.5 QG1 VAL 88 - HB2 LEU 118 far 0 71 0 - 9.0-12.0 HB3 LEU 96 - HB2 LEU 418 far 0 96 0 - 9.6-21.7 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 8 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 2.0-2.7 3.1=100 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 4.5-7.2 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 4.8-6.8 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 6.8-10.0 QD1 LEU 93 - HB2 LEU 418 far 0 83 0 - 8.9-21.5 QG1 VAL 88 - HB2 LEU 118 far 0 99 0 - 9.0-12.0 HB3 LEU 96 - HB2 LEU 418 far 0 100 0 - 9.6-21.7 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 6 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 4.7-8.0 HA2 GLY 57 - HB3 LEU 118 far 0 90 0 - 9.9-14.6 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 18 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 4.4-7.4 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 4.4-8.0 HG3 PRO 98 - HB3 LEU 418 far 0 85 0 - 5.8-28.8 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 7.2-8.8 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 7.5-12.9 HB2 GLU 60 - HB3 LEU 418 far 0 100 0 - 8.2-20.0 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 8.4-17.9 QB GLN 105 - HB3 LEU 418 far 0 68 0 - 9.1-27.4 HB3 GLN 64 - HB3 LEU 418 far 0 83 0 - 9.3-24.7 QG GLU 90 - HB3 LEU 118 far 0 85 0 - 9.3-11.8 HG3 PRO 97 - HB3 LEU 418 far 0 81 0 - 9.3-23.2 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 12 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 + HB3 LEU 118 OK 62 100 80 78 3.5-5.0 4004/3.0=50, 4017=44...(4) HB3 ARG 103 - HB3 LEU 118 far 7 87 8 - 3.3-7.2 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 7.6-10.5 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 7.9-13.2 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 8.6-10.8 HB2 LEU 93 - HB3 LEU 418 far 0 100 0 - 8.8-25.3 HB3 GLN 101 - HB3 LEU 418 far 0 90 0 - 9.0-26.7 HB3 GLU 113 - HB3 LEU 118 far 0 90 0 - 9.6-11.7 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 7 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-2.3 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.2-3.2 3.1=100 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 4.9-7.8 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 7.8-10.2 QD1 LEU 93 - HB3 LEU 418 far 0 100 0 - 9.2-22.3 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 10 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-2.3 3.1=100 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 4.9-7.8 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 5.1-7.0 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 7.8-10.2 QD1 LEU 93 - HB3 LEU 418 far 0 83 0 - 9.2-22.3 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 9 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 58 - HA VAL 119 far 5 98 5 - 4.2-6.6 QG GLU 54 - HA VAL 119 far 0 99 0 - 5.1-13.2 QB GLN 107 - HA VAL 119 far 0 60 0 - 6.0-8.8 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 6.4-8.8 QG GLU 54 - HA VAL 419 far 0 99 0 - 7.7-18.9 HG2 PRO 97 - HA VAL 419 far 0 93 0 - 8.4-21.8 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 8.6-12.3 HB2 GLN 64 - HA VAL 419 far 0 95 0 - 9.4-22.0 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 2.0-3.0 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 2 assignments used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.4-3.2 3.2=100 QD2 LEU 68 - HA VAL 419 far 0 92 0 - 9.9-22.4 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 2.2-3.0 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 2 assignments used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB VAL 419 far 0 100 0 - 9.8-16.4 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 2 assignments used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 119 - HB VAL 419 far 0 100 0 - 8.9-16.0 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 3 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 QB TYR 52 - HA ASP 420 far 0 83 0 - 4.6-11.1 QB TYR 52 - HA ASP 120 far 0 83 0 - 8.0-10.9 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 3 assignments used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 64 - HA ASP 420 far 0 99 0 - 6.7-20.3 HB3 ASP 120 - HA ASP 420 far 0 100 0 - 9.7-22.8 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 2.3-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 8.0-14.1 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 4 assignments used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 64 - HB2 ASP 420 far 0 99 0 - 4.7-18.3 HG2 GLN 71 - HB2 ASP 420 far 0 95 0 - 9.6-28.0 HG2 GLN 64 - HB2 ASP 120 far 0 99 0 - 9.9-16.9 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 4 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 7.8-14.2 HA GLU 125 - HB3 ASP 420 far 0 68 0 - 9.0-31.5 HA ASP 120 - HB3 ASP 420 far 0 100 0 - 9.7-22.8 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 3 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 QB TYR 52 - HB3 ASP 420 far 0 83 0 - 3.2-12.2 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 9.3-11.9 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 2.5-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 4.2-6.0 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 4.7-6.6 HG LEU 96 - HA LEU 122 far 0 68 0 - 8.7-12.4 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 5 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.6-3.8 2.1/934=74, 1324/3.0=52...(16) HB3 GLU 125 - HA LEU 122 lone 0 100 23 0 2.1-8.0 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 4.1-7.6 HG LEU 118 - HA LEU 122 far 0 100 0 - 8.4-9.8 HB3 GLN 101 - HA LEU 422 far 0 90 0 - 9.7-26.8 Violated in 4 structures by 0.08 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 1.9-3.4 934=100, 2.1/563=51...(18) ! QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.5-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.4-8.2 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 6.5-8.2 QD1 ILE 100 - HA LEU 422 far 0 97 0 - 9.3-18.9 Violated in 2 structures by 0.05 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 1.9-3.4 934=100, 2.1/563=51...(18) QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.5-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.4-8.2 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 6.5-8.2 QD1 ILE 100 - HA LEU 422 far 0 96 0 - 9.3-18.9 Violated in 2 structures by 0.05 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 123 + HB2 LEU 122 OK 22 90 30 81 4.0-5.6 3.0/1884=42, ~1881=28...(7) HB THR 56 - HB2 LEU 422 far 0 83 0 - 8.0-19.7 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 8.2-12.6 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 7 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 49 87 65 86 2.4-5.1 3556/3.1=23, 4011/3.1=22...(18) HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 4.5-9.1 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 6.0-8.2 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.1-10.8 HB3 GLN 101 - HB2 LEU 422 far 0 90 0 - 8.8-24.9 HB2 LEU 93 - HB2 LEU 122 far 0 100 0 - 9.8-12.8 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 5 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.7 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.0-6.3 QD1 ILE 100 - HB2 LEU 122 far 0 97 0 - 4.3-7.4 QD1 ILE 100 - HB2 LEU 422 far 0 97 0 - 9.1-17.3 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 5 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.7 3.1=100 * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.0-6.3 QD1 ILE 100 - HB2 LEU 122 far 0 96 0 - 4.3-7.4 QD1 ILE 100 - HB2 LEU 422 far 0 96 0 - 9.1-17.3 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 3 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 - 6.5-11.4 HB2 ARG 124 - HA ARG 424 far 0 100 0 - 9.9-31.7 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 2 assignments used, quality = 1.00: * QG ARG 124 + HA ARG 124 OK 100 100 100 100 2.0-3.3 3.4=96, 2.1/1247=42...(8) QG ARG 124 - HA ARG 424 far 0 100 0 - 9.8-28.1 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 4 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.4-4.3 4.3=100 QD ARG 103 - HA ARG 124 far 2 76 3 - 4.6-10.5 HD3 PRO 97 - HA ARG 124 far 0 92 0 - 9.4-13.2 QD ARG 124 - HA ARG 424 far 0 100 0 - 9.8-30.3 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 3 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 - 6.5-11.4 HA ARG 124 - HB2 ARG 424 far 0 100 0 - 9.9-31.7 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 - 6.8-11.1 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 10 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 1.9-2.8 3.1=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 1.9-3.3 3.4=100 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 4.4-12.1 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 7.3-13.0 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.4-9.8 QD ARG 124 - HB3 ARG 403 far 0 46 0 - 9.1-28.3 HD3 PRO 97 - HB2 ARG 124 far 0 92 0 - 9.7-13.7 QD ARG 103 - HB2 ARG 424 far 0 76 0 - 9.7-29.2 HD3 PRO 97 - HB2 ARG 424 far 0 92 0 - 9.8-22.2 QD ARG 124 - HB2 ARG 424 far 0 100 0 - 9.9-28.2 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 7 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 5 99 5 - 3.9-6.1 QG GLU 125 - HA PRO 426 far 0 99 0 - 4.6-32.7 QG GLU 99 - HA PRO 126 far 0 68 0 - 5.9-15.8 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 8.2-18.3 QB GLN 107 - HA PRO 126 far 0 95 0 - 8.7-18.0 QG GLU 99 - HA PRO 426 far 0 68 0 - 9.1-25.6 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 0 90 0 - 5.5-7.2 HA VAL 104 - HA PRO 126 far 0 71 0 - 8.1-17.6 HD3 PRO 98 - HA PRO 126 far 0 95 0 - 8.6-21.7 HD3 PRO 58 - HA PRO 126 far 0 99 0 - 9.2-19.5 HA GLU 54 - HA PRO 426 far 0 98 0 - 9.6-26.4 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 2.7-2.7 2.3=100 HA PHE 47 - HB VAL 88 far 0 90 0 - 6.5-10.7 HA PHE 47 - HB VAL 388 far 0 90 0 - 9.6-21.1 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 9 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 0 49 0 - 3.7-6.0 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.7 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 5.9-16.7 HG LEU 68 - HB VAL 88 far 0 54 0 - 6.5-11.3 QB GLU 99 - HB2 PRO 426 far 0 78 0 - 7.7-28.2 HB2 GLU 125 - HB2 PRO 426 far 0 98 0 - 8.1-37.9 QB PRO 75 - HB VAL 88 far 0 71 0 - 8.3-9.7 HB2 PRO 112 - HB VAL 388 far 0 49 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 3.76 A): 3 out of 13 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 64 80 83 97 2.7-5.1 ~3777=40, ~3149=37...(11) HA ARG 66 + HB VAL 88 OK 49 68 73 100 1.9-4.5 2429/2.1=60, 2430/2.1=48...(20) QA GLY 128 - HB2 PRO 126 far 7 90 8 - 3.5-7.4 HA GLU 81 - HB VAL 88 far 0 88 0 - 6.0-8.0 HA GLU 113 - HB VAL 88 far 0 64 0 - 6.4-9.9 HA GLU 113 - HB VAL 388 far 0 64 0 - 7.1-13.1 HA ARG 48 - HB VAL 88 far 0 86 0 - 7.7-9.9 HA ARG 48 - HB VAL 388 far 0 86 0 - 7.8-21.9 HA2 GLY 110 - HB VAL 88 far 0 93 0 - 7.9-11.5 HD3 PRO 98 - HB2 PRO 126 far 0 95 0 - 9.3-22.9 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 9.7-19.5 HA GLU 81 - HB VAL 388 far 0 88 0 - 10.0-16.4 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): 2 out of 14 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 49 98 53 96 1.9-4.4 1755/2.1=30, 2.3/2139=28...(16) HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.0-7.2 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 5.1-10.4 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.3-7.6 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 5.6-16.9 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 6.4-9.6 HB2 GLN 64 - QG1 VAL 419 far 0 95 0 - 6.6-16.3 HG2 PRO 58 - QG1 VAL 419 far 0 98 0 - 7.2-14.3 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 7.5-9.9 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 7.5-14.2 HG3 GLU 67 - QG1 VAL 419 far 0 90 0 - 8.9-19.3 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 9.8-16.4 HB2 GLN 64 - QG1 VAL 119 far 0 95 0 - 9.8-13.7 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 9 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 37 99 55 68 1.8-4.9 2.5/4039=22, ~2729=14...(13) HG2 ARG 103 - QG2 ILE 100 far 13 87 15 - 3.3-5.2 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 5.2-8.2 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 6.7-14.9 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 6.7-11.3 HG2 ARG 123 - QG2 ILE 400 far 0 99 0 - 7.7-17.6 HB ILE 100 - QG2 ILE 400 far 0 100 0 - 8.8-17.1 HB3 ARG 124 - QG2 ILE 400 far 0 90 0 - 8.9-22.0 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 9 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.3-2.5 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 0 99 0 - 4.0-8.6 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.7-7.8 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 6.6-10.6 HG2 ARG 123 - HG12 ILE 400 far 0 99 0 - 9.1-19.6 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 9.2-13.0 HB3 GLU 53 - HG12 ILE 400 far 0 73 0 - 9.5-17.2 HB ILE 100 - HG12 ILE 400 far 0 100 0 - 9.6-19.4 HB3 ARG 124 - HG12 ILE 400 far 0 90 0 - 9.7-23.7 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 9 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.9-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 7 99 8 - 2.4-7.3 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.1-7.5 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 6.1-11.5 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 7.7-11.5 HG2 ARG 123 - HG13 ILE 400 far 0 99 0 - 8.0-20.1 HB3 ARG 124 - HG13 ILE 400 far 0 90 0 - 8.4-24.2 HB3 GLU 53 - HG13 ILE 400 far 0 73 0 - 8.5-17.7 HB ILE 100 - HG13 ILE 400 far 0 100 0 - 9.4-19.5 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 9 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.4-2.6 3.2=92, 3.0/2732=34...(16) HG2 ARG 123 + QD1 ILE 100 OK 23 99 30 78 2.2-6.0 2.5/2729=43, 4.0/3484=19...(9) HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 4.4-8.6 HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 5.8-7.2 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 5.9-13.0 HG2 ARG 123 - QD1 ILE 400 far 0 99 0 - 6.3-15.0 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 7.2-9.4 HB ILE 100 - QD1 ILE 400 far 0 100 0 - 8.2-14.6 HB3 ARG 124 - QD1 ILE 400 far 0 90 0 - 8.5-19.1 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 7 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-2.8 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 5.9-7.2 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 6.6-8.3 QG1 VAL 88 - HA VAL 388 far 0 100 0 - 7.4-12.3 QD1 LEU 118 - HA VAL 88 far 0 71 0 - 9.3-10.9 QD2 LEU 86 - HA VAL 388 far 0 89 0 - 9.9-20.3 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 3 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 6.9-8.5 HB3 HIS 51 - HA HIS 351 far 0 100 0 - 8.6-20.1 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): 1 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-3.4 434=97, 4089/1.8=68...(21) HA GLN 101 - QG GLN 105 poor 12 71 30 56 3.5-5.7 516/1215=28...(6) 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 2.9-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.1-6.6 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 7.1-8.1 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 = 0.97: * HA VAL 77 + QG1 VAL 77 OK 97 100 100 97 2.1-2.8 3.2=81, 3.0/2763=36...(10) HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.2-8.4 HA SER 79 - QG1 VAL 77 far 0 83 0 - 6.3-8.1 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 7.2-9.7 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 7.2-15.9 HA3 GLY 57 - QG1 VAL 388 far 0 100 0 - 9.6-14.6 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 2 assignments used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-3.0 3.2=96, 3.0/1121=48...(13) HA VAL 88 - QG2 VAL 388 far 0 100 0 - 7.5-13.8 Violated in 0 structures by 0.00 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.2-2.8 3.2=100 HA VAL 88 - QG1 VAL 388 far 0 100 0 - 7.4-12.3 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 8.4-11.1 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 15 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.3-2.6 2.3=100 HA GLU 113 - QQG VAL 404 far 0 100 0 - 4.6-15.0 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 4.6-5.9 HA3 GLY 94 - QQG VAL 404 far 0 98 0 - 5.8-17.6 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 6.3-8.2 HA GLU 113 - QQG VAL 104 far 0 100 0 - 6.4-8.2 HA LEU 62 - QQG VAL 104 far 0 90 0 - 6.5-9.5 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 6.5-8.7 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 6.6-7.2 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 6.9-8.2 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 7.1-14.2 HD2 PRO 97 - QQG VAL 404 far 0 81 0 - 7.2-15.4 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 7.5-12.9 HD3 PRO 112 - QQG VAL 404 far 0 98 0 - 9.4-16.2 HA LEU 62 - QQG VAL 404 far 0 90 0 - 9.9-13.0 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 12 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.3-2.4 3.0=100 HA PRO 112 + HB3 PHE 92 OK 71 95 93 81 2.9-4.4 385/1.8=34, 108/2.5=28...(8) HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.5-5.6 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.5-6.2 HA PHE 92 - HB3 PHE 392 far 0 100 0 - 6.9-13.7 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 7.1-8.6 HA GLN 91 - HB3 PHE 392 far 0 76 0 - 7.1-18.2 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 7.5-10.0 HB3 SER 111 - HB3 PHE 347 far 0 67 0 - 8.0-21.2 HA PRO 112 - HB3 PHE 392 far 0 95 0 - 8.4-13.9 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 8.8-9.6 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 9.4-10.6 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 2.2-2.8 3.9=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 2.2-3.1 3.9=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 2.6-3.0 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 5 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LEU 87 - HA MET 83 far 0 68 0 - 6.2-8.1 QG ARG 46 - HA MET 383 far 0 89 0 - 9.1-29.6 QB GLN 91 - HA MET 83 far 0 81 0 - 9.2-10.4 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; 3.20 A increased from 2.84 A): 1 out of 8 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 2.1-3.1 3.2=99 HA ALA 117 - QG2 THR 356 far 5 96 5 - 3.5-15.7 HA GLU 53 - QG2 THR 56 far 2 83 3 - 3.7-6.0 HA GLU 53 - QG2 THR 356 far 0 83 0 - 3.8-12.1 HA THR 56 - QG2 THR 356 far 0 100 0 - 4.1-9.9 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.2-6.1 HA ALA 55 - QG2 THR 356 far 0 68 0 - 5.7-10.2 HA ALA 117 - QG2 THR 56 far 0 96 0 - 7.3-12.8 Violated in 0 structures by 0.00 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 6 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.5-4.5 285=100, 741/2.5=78...(15) HA LEU 84 - HE2 LYS 80 far 2 65 3 - 4.5-9.6 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 6.9-11.5 HA LEU 45 - HE2 LYS 380 far 0 65 0 - 7.4-33.0 HA LYS 80 - HE2 LYS 380 far 0 100 0 - 8.4-21.4 HA ARG 66 - HE2 LYS 380 far 0 97 0 - 9.1-19.7 Violated in 0 structures by 0.00 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 78 - HA LYS 80 far 4 85 5 - 4.1-8.8 HB2 ARG 44 - HA LYS 380 far 0 100 0 - 8.4-29.8 HB3 LYS 80 - HA LYS 380 far 0 100 0 - 8.7-21.5 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 4.21 A increased from 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.0-4.2 4.1=100 HG3 LYS 80 - HA LYS 380 far 0 100 0 - 7.8-19.1 Violated in 2 structures by 0.00 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.7-5.0 1.8/285=82, 2.5/741=80...(13) HE3 LYS 80 - HA LYS 380 far 0 100 0 - 7.6-22.5 Violated in 1 structures by 0.01 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 12 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.0-4.2 4.1=100 HA LEU 45 - HG3 LYS 380 far 2 65 3 - 4.7-29.2 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 5.6-8.1 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 6.1-9.4 HA LYS 80 - HG3 LYS 380 far 0 100 0 - 7.8-19.1 HD3 PRO 112 - HG3 LYS 80 far 0 90 0 - 8.4-11.7 HA LEU 84 - HG3 LYS 380 far 0 65 0 - 8.7-16.9 HA2 GLY 110 - HG3 LYS 80 far 0 60 0 - 8.8-15.4 HA ARG 66 - HG3 LYS 380 far 0 97 0 - 9.3-16.1 HA GLU 113 - HG3 LYS 380 far 0 99 0 - 9.9-20.8 HD3 PRO 112 - HG3 LYS 380 far 0 90 0 - 9.9-18.5 HA LEU 62 - HG3 LYS 80 far 0 98 0 - 10.0-15.4 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 8 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-4.2 4.1=100 HA LEU 45 - HG2 LYS 380 far 0 65 0 - 5.5-30.3 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 5.5-8.3 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 6.3-9.6 HA LYS 80 - HG2 LYS 380 far 0 100 0 - 7.5-20.4 HD3 PRO 112 - HG2 LYS 80 far 0 90 0 - 8.4-11.3 HA2 GLY 110 - HG2 LYS 80 far 0 60 0 - 9.3-16.1 HA ARG 66 - HG2 LYS 380 far 0 97 0 - 9.4-17.1 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 7 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 5.2-7.5 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 5.7-8.6 HA LEU 45 - HB3 LYS 380 far 0 65 0 - 6.5-30.1 HD3 PRO 112 - HB3 LYS 80 far 0 90 0 - 7.9-10.9 HA LYS 80 - HB3 LYS 380 far 0 100 0 - 8.7-21.5 HA ARG 66 - HB3 LYS 380 far 0 97 0 - 9.6-16.9 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 8 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 84 - HB2 LYS 80 far 2 65 3 - 4.7-7.9 HA LEU 45 - HB2 LYS 380 far 2 65 3 - 4.8-28.7 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.9-9.2 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 7.8-11.5 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 9.2-20.4 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 9.3-15.8 HA2 GLY 110 - HB2 LYS 80 far 0 60 0 - 9.6-15.1 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 12 assignments used, quality = 0.99: * HA LYS 80 + QD LYS 80 OK 99 100 100 99 2.6-4.2 4.4=99 HA LEU 84 - QD LYS 80 far 2 65 3 - 4.6-8.0 HA ARG 66 - QD LYS 80 far 0 97 0 - 5.3-9.0 HA LEU 45 - QD LYS 380 far 0 65 0 - 6.3-27.8 HA LYS 80 - QD LYS 380 far 0 100 0 - 6.4-18.1 HA LEU 84 - QD LYS 380 far 0 65 0 - 7.8-16.2 HD3 PRO 112 - QD LYS 80 far 0 90 0 - 8.0-11.5 HA ARG 66 - QD LYS 380 far 0 97 0 - 8.4-16.1 HD3 PRO 112 - QD LYS 380 far 0 90 0 - 8.5-18.1 HA LEU 62 - QD LYS 80 far 0 98 0 - 9.1-14.2 HA GLU 113 - QD LYS 380 far 0 99 0 - 9.6-19.9 HA2 GLY 110 - QD LYS 80 far 0 60 0 - 9.7-15.4 Violated in 0 structures by 0.00 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 2.7-5.0 731=100, 285/1.8=93...(13) HA LEU 84 - HE3 LYS 80 far 0 65 0 - 6.3-9.9 HA LYS 80 - HE3 LYS 380 far 0 100 0 - 7.6-22.5 HA ARG 66 - HE3 LYS 80 far 0 97 0 - 8.2-11.2 HA LEU 45 - HE3 LYS 380 far 0 65 0 - 8.5-31.9 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 8 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-2.6 3.0=100 HG LEU 62 + HA LEU 62 OK 64 82 78 99 2.4-4.2 3.7=78, 2.1/779=61...(15) QB ALA 115 - HA LEU 62 far 0 71 0 - 4.4-7.3 HG LEU 62 - HA LEU 362 far 0 82 0 - 5.4-10.0 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 7.0-11.4 QB ALA 115 - HA LEU 362 far 0 71 0 - 8.3-12.7 HB3 LEU 93 - HA LEU 362 far 0 60 0 - 8.5-17.8 QB ALA 115 - HA LEU 345 far 0 92 0 - 9.6-20.8 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 18 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.5-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 32 65 88 55 2.3-4.3 3.2/1958=33, 4.0/759=22 QB LEU 84 - HA LEU 345 far 0 100 0 - 4.6-25.0 QB ARG 48 - HA LEU 362 far 0 47 0 - 6.0-18.6 HB2 LEU 62 - HA LEU 362 far 0 82 0 - 6.2-9.8 QD LYS 80 - HA LEU 345 far 0 93 0 - 6.3-27.8 QB LEU 84 - HA LEU 62 far 0 83 0 - 6.5-8.6 HG2 ARG 70 - HA LEU 345 far 0 97 0 - 6.8-31.7 HG LEU 89 - HA LEU 62 far 0 54 0 - 6.9-10.0 HG3 PRO 109 - HA LEU 62 far 0 80 0 - 8.2-11.3 QB ARG 48 - HA LEU 62 far 0 47 0 - 8.4-10.3 QE MET 83 - HA LEU 345 far 0 87 0 - 9.1-28.9 QD LYS 80 - HA LEU 62 far 0 72 0 - 9.1-14.2 HB2 LEU 86 - HA LEU 345 far 0 98 0 - 9.5-33.2 HG2 ARG 70 - HA LEU 62 far 0 76 0 - 9.8-14.8 HG LEU 89 - HA LEU 362 far 0 54 0 - 9.9-17.3 HG LEU 89 - HA LEU 345 far 0 73 0 - 10.0-28.2 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.87 A increased from 3.64 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.5-3.7 758=92, 2.1/764=90...(20) QG ARG 48 + HA LEU 45 OK 32 100 48 67 2.0-5.1 747/1958=38, 4.2/759=30...(5) QB ALA 95 - HA LEU 362 far 10 82 13 - 3.1-11.0 QG ARG 66 - HA LEU 62 far 9 54 18 - 4.0-7.5 QB ALA 95 - HA LEU 62 far 0 82 0 - 4.7-6.1 HG2 LYS 80 - HA LEU 345 far 0 99 0 - 5.5-30.3 QG ARG 66 - HA LEU 362 far 0 54 0 - 5.8-10.7 QG ARG 66 - HA LEU 345 far 0 73 0 - 5.8-21.6 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.3-6.7 QG ARG 48 - HA LEU 362 far 0 82 0 - 8.0-18.9 QG ARG 48 - HA LEU 62 far 0 82 0 - 8.1-10.4 QB ALA 43 - HA LEU 345 far 0 99 0 - 8.1-29.8 QG ARG 74 - HA LEU 345 far 0 60 0 - 8.8-31.6 Violated in 1 structures by 0.01 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.01 A increased from 3.78 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-4.1 4.0=100 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 4.8-7.9 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 6.4-9.0 QD1 LEU 89 - HA LEU 345 far 0 100 0 - 8.5-24.7 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 8.9-13.0 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 9.9-15.0 Violated in 1 structures by 0.00 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 14 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 1.9-3.1 764=100, 2.1/761=44...(19) QD1 LEU 65 + HA LEU 62 OK 49 54 100 90 1.3-2.4 2368=26, 2361/779=23...(17) QD2 LEU 89 - HA LEU 62 far 0 79 0 - 4.6-8.0 QD1 LEU 65 - HA LEU 362 far 0 54 0 - 6.1-10.5 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 6.3-10.1 QD1 LEU 84 - HA LEU 345 far 0 97 0 - 6.9-25.4 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 8.1-10.0 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 8.1-10.0 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 8.9-10.6 QD1 LEU 65 - HA LEU 345 far 0 73 0 - 9.3-21.1 QD1 LEU 87 - HA LEU 345 far 0 97 0 - 9.4-26.9 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 9.5-13.0 QD2 LEU 89 - HA LEU 345 far 0 99 0 - 9.9-22.5 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 9.9-16.8 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 11 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.5-3.0 3.0=100 HA2 GLY 94 - HB2 LEU 362 far 2 99 3 - 3.4-16.6 HA3 GLY 94 - HB2 LEU 362 far 0 70 0 - 4.3-17.6 HA LYS 80 - HB2 LEU 345 far 0 65 0 - 5.1-31.9 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 5.3-10.8 HA LEU 62 - HB2 LEU 362 far 0 86 0 - 6.2-9.8 HA LEU 93 - HB2 LEU 362 far 0 96 0 - 6.6-15.6 HA LEU 84 - HB2 LEU 345 far 0 100 0 - 7.0-31.1 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 8.4-12.0 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 9.2-12.9 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 3 assignments used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.6 3.0=100 HA LYS 80 - HB3 LEU 345 far 0 65 0 - 4.5-32.5 HA LEU 84 - HB3 LEU 345 far 0 100 0 - 5.9-31.4 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 6 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...(20) HA LYS 80 - HG LEU 345 far 0 65 0 - 4.7-33.5 HA LEU 84 - HG LEU 345 far 0 100 0 - 7.4-32.6 HA LYS 80 - QG ARG 74 far 0 32 0 - 7.5-8.5 HA LEU 84 - QG ARG 74 far 0 60 0 - 8.2-8.8 HA LEU 45 - QG ARG 374 far 0 60 0 - 8.8-31.6 Violated in 2 structures by 0.02 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; 3.95 A increased from 3.72 A): 1 out of 14 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.3-4.1 4.0=96, 764/2.1=92...(18) HA2 GLY 94 - QD1 LEU 389 far 1 59 3 - 3.8-21.4 HA3 GLY 94 - QD1 LEU 389 far 1 36 3 - 3.5-22.1 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 4.8-7.9 HA LYS 80 - QD1 LEU 345 far 0 65 0 - 5.0-28.6 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 6.3-8.5 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 6.4-9.0 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 6.5-10.3 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 6.7-10.6 HA LEU 93 - QD1 LEU 389 far 0 56 0 - 7.2-19.7 HA LEU 84 - QD1 LEU 345 far 0 100 0 - 7.5-27.4 HA LEU 45 - QD1 LEU 389 far 0 61 0 - 8.5-24.7 HA LYS 80 - QD1 LEU 89 far 0 33 0 - 8.9-11.1 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 9.9-15.0 Violated in 1 structures by 0.01 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 15 assignments used, quality = 0.98: * HA LEU 45 + QD2 LEU 45 OK 98 100 100 98 1.9-3.1 750=53, 761/2.1=36...(19) HA LEU 93 - QD2 LEU 89 far 0 94 0 - 3.9-5.7 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 4.6-8.0 HA3 GLY 94 - QD2 LEU 389 far 0 67 0 - 4.8-19.9 HA2 GLY 94 - QD2 LEU 389 far 0 97 0 - 5.1-19.1 HA LYS 80 - QD2 LEU 345 far 0 65 0 - 5.9-26.7 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 6.6-9.0 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 6.8-8.9 HA LEU 84 - QD2 LEU 345 far 0 100 0 - 7.5-26.2 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 8.0-9.3 HA LEU 93 - QD2 LEU 389 far 0 94 0 - 8.6-17.7 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 9.1-11.3 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 9.5-13.0 HA3 GLY 94 - QD2 LEU 45 far 0 71 0 - 9.8-12.5 HA LEU 45 - QD2 LEU 389 far 0 98 0 - 9.9-22.5 Violated in 3 structures by 0.02 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 17 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 23 89 28 94 2.4-7.3 3837/3.1=44...(10) HA GLU 113 - HB3 LEU 362 far 9 89 10 - 1.6-11.3 HD3 PRO 112 - HB3 LEU 62 far 5 71 8 - 3.8-7.6 HA2 GLY 94 - HB3 LEU 362 far 4 73 5 - 2.6-17.9 HA3 GLY 94 - HB3 LEU 362 far 2 99 3 - 4.0-19.0 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 5.6-7.7 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 5.8-11.1 HA LEU 62 - HB3 LEU 362 far 0 100 0 - 6.4-10.7 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 6.8-13.1 HA LEU 93 - HB3 LEU 362 far 0 60 0 - 7.1-16.7 HA ARG 66 - HB3 LEU 362 far 0 85 0 - 8.0-14.3 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 8.8-11.0 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 9.0-12.5 HA VAL 104 - HB3 LEU 62 far 0 90 0 - 9.4-16.2 HA LEU 45 - HB3 LEU 362 far 0 87 0 - 9.6-22.0 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 LEU 62 + HB3 LEU 362 OK 35 100 38 92 1.6-7.1 8300/8197=34...(15) 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 16 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.4-4.2 3.7=100 HA GLU 113 + HG LEU 62 OK 42 89 48 99 2.2-6.8 3837/2.1=65, 3.9/3840=45...(12) HA GLU 113 - HG LEU 362 far 11 89 13 - 3.5-10.0 HA3 GLY 94 - HG LEU 362 far 7 99 8 - 4.1-18.3 HA2 GLY 94 - HG LEU 362 far 7 73 10 - 2.9-17.0 HA LEU 93 - HG LEU 62 far 5 60 8 - 3.8-9.9 HD3 PRO 112 - HG LEU 62 far 4 71 5 - 4.4-7.4 HA LEU 62 - HG LEU 362 far 0 100 0 - 5.4-10.0 HA ARG 66 - HG LEU 62 far 0 85 0 - 6.3-8.7 HA LEU 93 - HG LEU 362 far 0 60 0 - 6.3-16.3 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 6.9-11.4 HA ARG 66 - HG LEU 362 far 0 85 0 - 7.1-14.0 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 7.4-12.5 HA3 GLY 94 - HG LEU 62 far 0 99 0 - 7.6-13.2 HA VAL 104 - HG LEU 62 far 0 90 0 - 8.5-14.8 HA LEU 84 - HG LEU 62 far 0 87 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 4.30 A increased from 3.62 A): 3 out of 19 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.5-4.1 4.0=100 HA GLU 113 + QD1 LEU 62 OK 88 89 100 100 1.8-4.6 3837=79, 3842/8301=61...(17) HA LEU 62 + QD1 LEU 362 OK 45 100 50 90 3.8-6.5 779/2260=34, 146=25...(15) HA3 GLY 94 - QD1 LEU 362 far 12 99 13 - 2.9-13.2 HA2 GLY 94 - QD1 LEU 362 far 9 73 13 - 2.3-12.2 HA LEU 93 - QD1 LEU 362 far 8 60 13 - 3.5-11.6 HA LEU 93 - QD1 LEU 62 far 5 60 8 - 2.1-8.4 HA GLU 113 - QD1 LEU 362 far 4 89 5 - 2.9-8.4 HD3 PRO 112 - QD1 LEU 62 far 4 71 5 - 4.6-6.5 HA ARG 66 - QD1 LEU 362 far 0 85 0 - 5.3-10.3 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 5.9-11.2 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 6.1-10.6 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 6.4-8.5 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 6.5-12.0 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 6.5-8.8 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 8.7-11.9 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 8.8-10.9 HA LEU 45 - QD1 LEU 362 far 0 87 0 - 9.7-17.1 HA LYS 80 - QD1 LEU 362 far 0 98 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 1 out of 20 assignments used, quality = 0.99: * HA LEU 62 + QD2 LEU 62 OK 99 100 100 99 1.3-3.3 147=73, 2368/2361=29...(25) HA3 GLY 94 - QD2 LEU 362 far 10 99 10 - 3.1-14.7 HA2 GLY 94 - QD2 LEU 362 far 9 73 13 - 1.6-13.8 HA GLU 113 - QD2 LEU 62 far 9 89 10 - 3.2-5.0 HA LEU 93 - QD2 LEU 62 far 5 60 8 - 3.3-8.8 HA GLU 113 - QD2 LEU 362 far 4 89 5 - 3.5-7.4 HD3 PRO 112 - QD2 LEU 62 far 2 71 3 - 3.5-4.6 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 3.9-6.5 HA LEU 62 - QD2 LEU 362 far 0 100 0 - 4.6-7.3 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 5.0-12.7 HA ARG 66 - QD2 LEU 362 far 0 85 0 - 5.4-10.9 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 5.5-10.2 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 5.8-11.0 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 6.6-8.5 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 6.9-8.8 HA LEU 45 - QD2 LEU 362 far 0 87 0 - 7.6-17.7 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 8.5-11.0 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 8.8-12.6 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 8.8-11.2 HA LYS 80 - QD2 LEU 362 far 0 98 0 - 9.3-15.2 Violated in 3 structures by 0.05 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 1 out of 17 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.3-3.2 3.1=100 HB2 LEU 62 - QD2 LEU 362 far 15 100 15 - 2.6-6.5 HG LEU 89 - QD2 LEU 62 far 2 81 3 - 4.1-7.9 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 5.2-7.1 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 5.6-11.5 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 6.5-10.6 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.0-9.2 QD LYS 80 - QD2 LEU 362 far 0 97 0 - 7.5-13.5 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 7.7-12.1 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 7.9-11.3 HG2 ARG 70 - QD2 LEU 362 far 0 99 0 - 8.3-15.9 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 9.0-11.0 HB2 LEU 45 - QD2 LEU 362 far 0 100 0 - 9.1-19.1 QE MET 83 - QD2 LEU 62 far 0 81 0 - 9.5-11.4 HB2 LEU 86 - QD2 LEU 362 far 0 96 0 - 9.6-14.7 HG3 ARG 103 - QD2 LEU 62 far 0 98 0 - 9.9-16.7 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 5 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.6-4.0 3.7=100 HA LEU 89 - HG LEU 65 far 9 87 10 - 5.0-7.0 HA ALA 116 - HG LEU 65 far 0 99 0 - 8.7-11.6 HA ALA 116 - HG LEU 365 far 0 99 0 - 8.8-14.4 HA ALA 115 - HG LEU 65 far 0 85 0 - 9.7-11.9 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 4 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 65 - HG LEU 365 far 0 100 0 - 7.2-14.4 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 8.7-13.7 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; 4.08 A increased from 3.84 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.4-4.1 4.0=100 HA LEU 89 + QD1 LEU 65 OK 73 87 95 89 3.1-4.4 3168/8286=41...(6) HA ALA 116 - QD1 LEU 65 far 0 99 0 - 5.8-8.2 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 6.6-9.1 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 8.2-11.7 HA LEU 89 - QD1 LEU 365 far 0 87 0 - 8.9-13.2 HA LEU 65 - QD1 LEU 365 far 0 100 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 7 assignments used, quality = 0.99: * HA LEU 65 + QD2 LEU 65 OK 99 100 100 99 1.9-2.8 168=87, 3.0/937=45...(11) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 5.0-6.6 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 7.6-9.9 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 7.8-10.6 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 8.0-11.6 HA LEU 89 - QD2 LEU 365 far 0 87 0 - 8.2-14.0 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 8.5-15.6 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): 2 out of 5 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 43 + HB3 LEU 68 OK 21 83 28 92 4.0-5.9 1582/3.1=47, ~1528=46...(5) HA GLU 114 - HB3 LEU 368 far 0 83 0 - 8.4-23.0 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 8.8-10.3 HA GLU 85 - HB3 LEU 68 far 0 99 0 - 9.8-11.9 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): 2 out of 8 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.7-3.2 3.7=100 HA2 GLY 39 + QG PRO 38 OK 26 99 28 94 3.7-4.7 1503/2.2=50, 3.0/2529=38...(8) HA ALA 43 - HG LEU 68 far 4 83 5 - 4.1-7.1 HA ALA 42 - QG PRO 38 far 0 97 0 - 5.4-6.9 HA ALA 43 - QG PRO 38 far 0 81 0 - 5.6-7.2 HA GLU 114 - HG LEU 368 far 0 83 0 - 6.3-23.4 HA LEU 68 - QG PRO 38 far 0 99 0 - 7.4-9.9 HA ALA 42 - HG LEU 68 far 0 99 0 - 8.7-11.8 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 7 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 3.5-4.0 4.0=100 HA ALA 43 - QD1 LEU 68 far 8 83 10 - 4.4-6.1 HA GLU 114 - QD1 LEU 368 far 0 83 0 - 6.1-18.3 HD2 PRO 58 - QD1 LEU 368 far 0 73 0 - 6.8-15.4 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 8.2-9.6 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.1-10.7 HA GLU 85 - QD1 LEU 368 far 0 99 0 - 9.8-15.7 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 7 assignments used, quality = 0.95: * HA LEU 68 + QD2 LEU 68 OK 95 100 100 95 1.7-2.8 196=73, 3.0/970=34...(11) HA ALA 43 - QD2 LEU 68 far 0 83 0 - 3.7-4.9 HA GLU 114 - QD2 LEU 368 far 0 83 0 - 4.7-20.6 HD2 PRO 58 - QD2 LEU 368 far 0 73 0 - 7.3-18.0 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.5-9.0 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 9.2-11.5 HA ALA 42 - QD2 LEU 368 far 0 99 0 - 9.9-30.6 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; 3.72 A increased from 3.51 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.4-3.7 3.7=100 HA LYS 80 + HG LEU 84 OK 33 65 60 85 1.7-5.0 2861/2.1=35, 319/321=26...(9) HA LEU 45 - HG LEU 384 far 0 100 0 - 6.2-29.3 HA LEU 62 - HG LEU 84 far 0 87 0 - 8.3-12.0 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 5 assignments used, quality = 0.98: * HA LEU 84 + QD1 LEU 84 OK 95 100 100 95 1.7-2.3 318=45, 3.0/3025=41...(13) HA LYS 80 + QD1 LEU 84 OK 59 65 100 90 1.8-2.9 1639/1636=33...(16) HA LEU 45 - QD1 LEU 384 far 0 100 0 - 6.9-25.4 HA LEU 62 - QD1 LEU 84 far 0 87 0 - 8.1-10.0 HA2 GLY 94 - QD1 LEU 384 far 0 99 0 - 9.4-21.7 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 2.3-3.0 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; 4.24 A increased from 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.7-4.1 4.0=100 HA GLU 76 - QD1 LEU 386 far 0 100 0 - 8.5-22.0 HA GLU 67 - QD1 LEU 386 far 0 78 0 - 9.7-20.4 Violated in 0 structures by 0.00 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; 3.05 A increased from 2.87 A): 2 out of 9 assignments used, quality = 0.97: * HA LEU 86 + QD2 LEU 86 OK 97 100 100 97 2.1-3.1 339=74, 337/2.1=31...(10) HA ARG 103 + QD2 LEU 122 OK 24 75 40 81 3.2-5.9 3559/2.1=21, 3.0/3556=19...(15) HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.0-5.8 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 7.7-11.1 HA GLU 67 - QD2 LEU 386 far 0 78 0 - 8.1-18.6 HA GLU 76 - QD2 LEU 386 far 0 100 0 - 8.4-22.8 HA PRO 98 - QD2 LEU 422 far 0 40 0 - 8.7-24.6 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 9.3-14.1 HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 9.8-19.6 Violated in 0 structures by 0.00 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; 3.84 A increased from 3.61 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.5-3.8 4.3=72, 827/2.1=69...(12) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.9-4.0 3.9=94, 3544/1.8=81...(15) HA2 GLY 57 - HG2 ARG 123 far 0 73 0 - 4.8-12.1 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 5.1-9.0 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 5.3-9.9 HA PRO 98 - HG2 ARG 423 far 0 49 0 - 5.6-23.0 HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 7.2-18.1 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.5-9.8 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 8.7-12.1 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 8.9-14.0 HA2 GLY 57 - HG2 ARG 103 far 0 50 0 - 9.4-15.8 HA PRO 98 - HG2 ARG 403 far 0 32 0 - 9.5-28.1 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 2.2-2.3 3.0=100 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 8.4-10.0 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 8 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 5.4-6.7 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 5.5-8.1 QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 6.4-20.0 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 7.3-8.8 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 7.3-10.0 QD1 LEU 87 - HB3 LEU 387 far 0 100 0 - 8.9-21.2 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.3 3.0=100 QB GLN 91 - HA LEU 87 lone 7 100 95 7 3.4-4.5 3218/4.0=7 HB3 MET 83 - HA LEU 87 far 0 68 0 - 7.2-9.6 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 - 8.0-10.1 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 2.0-3.5 4.0=100 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 7.1-9.7 HA LEU 87 - QD1 LEU 387 far 0 100 0 - 8.3-21.6 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; 3.56 A increased from 3.16 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.0-3.5 349=71, 348/2.1=61...(13) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 7.1-9.5 HA LEU 87 - QD2 LEU 387 far 0 100 0 - 9.4-22.2 Violated in 2 structures by 0.00 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 8 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 5.4-7.8 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 7.8-9.0 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 8.2-10.3 HA GLN 59 - HB3 LEU 89 far 0 83 0 - 8.4-12.2 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.9-2.3 3.1=100 HG LEU 73 -?HB3 LEU 73 poor 20 31 100 65 2.6-3.0 2.1/1781=56, 1935/191=19 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 4.6-5.8 QD1 LEU 89 - HB3 LEU 389 far 0 100 0 - 8.4-19.1 QD2 LEU 93 - HB3 LEU 389 far 0 87 0 - 9.5-17.9 QD1 LEU 45 - HB3 LEU 389 far 0 100 0 - 10.0-26.1 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; 3.11 A increased from 2.93 A): 2 out of 16 assignments used, quality = 0.98: * HA LEU 89 + QD2 LEU 89 OK 94 100 100 94 1.7-3.3 365=61, 363/2.1=45...(9) HA ALA 115 + QD2 LEU 89 OK 63 100 83 77 2.3-3.6 2.1/1680=45, 3.0/1287=28...(7) HA ALA 116 - QD2 LEU 89 far 0 97 0 - 5.4-6.6 HA GLN 82 - QD2 LEU 345 far 0 85 0 - 6.0-27.9 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 6.2-9.4 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 7.5-8.8 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 7.6-12.0 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 7.9-10.1 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 8.3-10.1 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 8.4-13.0 HA LEU 65 - QD2 LEU 345 far 0 83 0 - 8.5-24.9 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 8.9-10.5 QD PRO 38 - QD2 LEU 345 far 0 96 0 - 9.1-34.0 HA ALA 116 - QD2 LEU 389 far 0 97 0 - 9.4-15.8 HA LEU 89 - QD2 LEU 345 far 0 98 0 - 9.7-23.1 HA LEU 89 - QD2 LEU 389 far 0 100 0 - 9.8-15.9 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; 4.31 A increased from 3.63 A): 1 out of 14 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.9-4.1 3.9=100 HA ALA 115 - QD1 LEU 89 far 5 100 5 - 2.7-6.0 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 5.8-9.0 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 6.2-8.1 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 6.7-10.0 HA GLN 82 - QD1 LEU 345 far 0 48 0 - 7.1-29.3 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 7.4-11.2 QD PRO 38 - QD1 LEU 345 far 0 58 0 - 8.0-35.4 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 8.2-9.8 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 8.4-10.4 HA GLN 82 - QD1 LEU 389 far 0 89 0 - 9.1-21.0 HA LEU 89 - QD1 LEU 389 far 0 100 0 - 9.3-17.5 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 9.5-11.9 HA LEU 65 - QD1 LEU 345 far 0 47 0 - 9.7-26.9 Violated in 0 structures by 0.00 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): 2 out of 7 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.9-3.9 4.3=100 HA ALA 115 + HG LEU 89 OK 29 100 30 97 4.3-6.6 ~1680=72, ~1287=49...(7) HA ALA 116 - HG LEU 89 far 0 97 0 - 8.0-9.6 HA GLN 82 - HG LEU 89 far 0 89 0 - 8.3-10.7 HA GLN 59 - HG LEU 89 far 0 83 0 - 9.0-12.4 HA LEU 89 - HG LEU 389 far 0 100 0 - 9.6-19.6 QA GLY 106 - HG LEU 89 far 0 90 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 62 + HA LEU 89 OK 30 85 63 56 3.0-7.9 3.1/3177=34, ~1133=18...(4) HB3 LEU 86 - HA GLN 82 far 2 81 3 - 4.1-6.7 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 4.6-6.4 HB3 LEU 62 - HA LEU 389 far 0 85 0 - 7.1-13.7 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 7.8-9.0 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 8.5-9.1 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): 1 out of 5 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-2.6 2.9=100 HA2 GLY 94 - HB3 LEU 93 far 0 100 0 - 4.3-6.0 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 7.0-11.4 HA LEU 62 - HB3 LEU 393 far 0 60 0 - 8.5-17.8 HA2 GLY 94 - HB3 LEU 393 far 0 100 0 - 9.6-22.5 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): 1 out of 6 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.4-3.6 389=100, 881/2.1=85...(15) HA2 GLY 94 - HG LEU 93 far 0 100 0 - 5.2-7.2 HA LEU 84 - QG PRO 75 far 0 92 0 - 5.5-6.9 HA LEU 45 - QG PRO 375 far 0 92 0 - 6.1-27.7 HA LEU 62 - HG LEU 93 far 0 60 0 - 6.2-11.4 HA2 GLY 94 - HG LEU 393 far 0 100 0 - 8.3-22.9 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 4 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.2-2.6 2.9=100 HG LEU 62 - HA LEU 93 far 6 73 8 - 3.8-9.9 HG LEU 62 - HA LEU 393 far 0 73 0 - 6.3-16.3 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 8.6-10.3 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; 4.17 A increased from 3.93 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.5-4.0 4.0=100 HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 5.0-6.2 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 6.9-9.9 HA2 GLY 94 - QD1 LEU 393 far 0 100 0 - 8.2-20.5 HA LEU 62 - QD1 LEU 393 far 0 60 0 - 9.2-15.5 HA LEU 45 - QD1 LEU 93 far 0 97 0 - 9.7-13.3 Violated in 0 structures by 0.00 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 7 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.7-2.5 391=97, 389/2.1=50...(18) HA LEU 62 - QD2 LEU 93 far 0 60 0 - 4.8-7.9 HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 5.8-6.3 HA2 GLY 94 - QD2 LEU 393 far 0 100 0 - 5.8-18.0 HA LEU 93 - QD2 LEU 393 far 0 100 0 - 8.8-16.8 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 8.9-13.0 HA LEU 84 - QD2 LEU 93 far 0 97 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.07 A increased from 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 3.4-4.1 3.8=100 HA ARG 103 - QD1 LEU 118 far 2 97 3 - 4.0-7.2 HA LEU 86 - QD1 LEU 118 far 0 100 0 - 8.7-10.4 HA2 GLY 57 - QD1 LEU 418 far 0 90 0 - 9.6-17.0 HA2 GLY 57 - QD1 LEU 118 far 0 90 0 - 9.7-13.4 Violated in 1 structures by 0.00 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.95: * HA LEU 118 + QD2 LEU 118 OK 95 100 100 95 1.8-2.8 530=78, 3.0/3916=33...(10) HA ARG 103 - QD2 LEU 118 far 0 97 0 - 6.4-8.8 HA2 GLY 57 - QD2 LEU 118 far 0 90 0 - 8.7-13.1 HA GLU 67 - QD2 LEU 418 far 0 83 0 - 9.2-22.3 HA ARG 103 - QD2 LEU 418 far 0 97 0 - 9.5-27.2 HA2 GLY 57 - QD2 LEU 418 far 0 90 0 - 10.0-17.8 Violated in 1 structures by 0.00 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.0-3.6 887/2.1=94, 4.3=79...(8) HA ARG 103 - HG LEU 118 far 0 97 0 - 6.1-10.3 HA2 GLY 57 - HG LEU 118 far 0 90 0 - 9.7-14.3 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 3 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.2-3.2 3.1=100 QB ALA 102 - QD2 LEU 418 far 0 83 0 - 4.7-22.6 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 7.9-10.0 Violated in 3 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 4 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.6 3.0=100 HA ARG 123 - HB3 LEU 122 far 0 90 0 - 4.1-4.9 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 8.5-12.6 HB THR 56 - HB3 LEU 422 far 0 83 0 - 9.0-20.8 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): 1 out of 4 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.6-3.8 563=100, 934/2.1=95...(16) HA ARG 123 - HG LEU 122 far 11 90 13 - 3.6-6.6 HA GLN 107 - HG LEU 122 far 0 89 0 - 7.5-10.8 HB THR 56 - HG LEU 422 far 0 83 0 - 8.0-22.2 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 7 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 117 - HB3 LEU 396 far 0 78 0 - 5.1-19.2 QB ALA 63 - HB3 LEU 396 far 0 100 0 - 7.3-12.8 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 7.6-9.5 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 8.8-10.4 QB ALA 63 - HB3 LEU 96 far 0 100 0 - 8.9-13.2 HB2 LEU 96 - HB3 LEU 396 far 0 100 0 - 9.4-17.7 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.5 3.0=100 HD2 PRO 58 + HB3 LEU 96 OK 37 71 58 91 4.0-6.9 ~8178=31, 931/3.1=25...(13) HD2 PRO 58 - HB3 LEU 396 far 0 71 0 - 5.8-15.8 HA LEU 96 - HB3 LEU 396 far 0 100 0 - 7.5-15.2 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 8.4-12.5 HA GLU 114 - HB3 LEU 396 far 0 81 0 - 8.4-23.4 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 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.1 3.1=100 QD1 LEU 96 - HB3 LEU 396 far 0 100 0 - 8.0-14.5 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 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.9-3.1 3.1=100 QD2 LEU 96 - HB3 LEU 396 far 0 100 0 - 6.0-12.2 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 6 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 far 6 85 8 - 4.1-7.8 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 6.6-9.0 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 7.4-11.9 HG LEU 96 - HB3 LEU 396 far 0 100 0 - 9.3-16.0 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 9.8-14.9 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 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.5-3.2 3.1=100 QD2 LEU 96 - HB2 LEU 396 far 0 100 0 - 5.9-12.7 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 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-2.2 3.1=100 QD1 LEU 96 - HB2 LEU 396 far 0 100 0 - 7.8-15.2 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 6 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.9-3.0 3.0=100 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 5.3-8.3 HD2 PRO 58 - HB2 LEU 396 far 0 71 0 - 5.7-16.2 HA GLU 114 - HB2 LEU 396 far 0 81 0 - 7.1-23.5 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 8.9-11.1 HA LEU 96 - HB2 LEU 396 far 0 100 0 - 9.0-15.8 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 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.4-4.0 3.7=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 7.1-13.4 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 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.4-4.0 3.7=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 7.1-13.4 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-2.5 3.0=100 QG2 ILE 100 - HA LEU 96 far 0 83 0 - 4.9-5.8 QG2 ILE 100 - HA LEU 396 far 0 83 0 - 6.2-13.7 HB3 LEU 96 - HA LEU 396 far 0 100 0 - 7.5-15.2 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 7.9-9.1 QG1 VAL 88 - HA LEU 396 far 0 95 0 - 8.2-16.1 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.4-10.7 QD2 LEU 118 - HA LEU 396 far 0 100 0 - 8.6-19.3 QD1 LEU 118 - HA LEU 396 far 0 96 0 - 9.0-18.9 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.7-11.7 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 10.0-11.5 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 5 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.7-3.8 3.7=100 QB ALA 61 - HA LEU 96 poor 17 85 20 - 4.0-6.7 QB ALA 61 - HA LEU 396 far 0 85 0 - 6.5-11.6 HG LEU 96 - HA LEU 396 far 0 100 0 - 7.6-14.5 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 8.8-11.2 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 6 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.9-3.0 3.0=100 QB ALA 117 - HA LEU 396 far 0 78 0 - 5.5-17.9 QB ALA 63 - HA LEU 396 far 0 100 0 - 7.7-12.4 HB2 LEU 96 - HA LEU 396 far 0 100 0 - 9.0-15.8 QB ALA 63 - HA LEU 96 far 0 100 0 - 9.9-12.2 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.9-11.7 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): 2 out of 6 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.7-3.8 3.7=100 HD2 PRO 58 + HG LEU 96 OK 40 71 60 95 3.1-7.2 ~8178=43, ~1747=32...(12) HD2 PRO 58 - HG LEU 396 far 2 71 3 - 5.4-15.0 HA LEU 96 - HG LEU 396 far 0 100 0 - 7.6-14.5 HA GLU 90 - HG LEU 96 far 0 60 0 - 8.3-11.0 HA GLU 114 - HG LEU 96 far 0 81 0 - 9.9-12.2 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 7 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.4-4.0 3.7=100 HD2 PRO 58 - QD1 LEU 96 poor 19 71 28 - 4.1-6.1 HD2 PRO 58 - QD1 LEU 396 far 0 71 0 - 6.2-13.1 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 6.5-7.9 HA LEU 96 - QD1 LEU 396 far 0 100 0 - 7.1-13.4 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 7.6-9.2 HA GLU 114 - QD1 LEU 396 far 0 81 0 - 7.6-18.3 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): 2 out of 7 assignments used, quality = 1.00: * HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 1.5-3.3 3.7=74, 2.9/1189=44...(17) HD2 PRO 58 + QD2 LEU 96 OK 42 71 75 80 1.6-5.0 3.0/8178=32...(15) HD2 PRO 58 - QD2 LEU 396 far 0 71 0 - 4.0-10.8 HA LEU 96 - QD2 LEU 396 far 0 100 0 - 4.7-10.8 HA GLU 114 - QD2 LEU 396 far 0 81 0 - 7.5-16.8 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 7.7-10.3 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 96 - HG LEU 396 far 0 100 0 - 6.8-11.4 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.11 A increased from 3.46 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.5-4.1 3.9=100 HA ARG 123 - QD1 LEU 122 far 2 90 3 - 4.7-5.8 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 5.3-8.2 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.8-10.5 HB THR 56 - QD1 LEU 422 far 0 83 0 - 8.3-17.9 Violated in 2 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 1 out of 9 assignments used, quality = 0.92: * HA LEU 122 + QD2 LEU 122 OK 92 100 93 99 1.9-3.4 565=91, 563/2.1=48...(18) HA ARG 123 - QD2 LEU 122 far 11 90 13 - 2.1-6.1 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 3.8-7.1 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 5.6-9.1 HA ARG 108 - QD2 LEU 86 far 0 77 0 - 7.0-10.5 HB THR 56 - QD2 LEU 422 far 0 83 0 - 7.2-19.4 HB2 SER 111 - QD2 LEU 386 far 0 78 0 - 7.2-19.1 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 7.7-10.1 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 8.7-11.7 Violated in 2 structures by 0.06 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 10 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 113 - HA2 GLY 394 far 2 97 3 - 2.6-17.9 HD3 PRO 112 - HA2 GLY 394 far 0 87 0 - 4.3-21.8 HA LEU 62 - HA2 GLY 394 far 0 99 0 - 4.7-17.6 HD3 PRO 58 - HA2 GLY 394 far 0 65 0 - 7.7-14.6 HA ARG 66 - HA2 GLY 394 far 0 96 0 - 7.8-21.6 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 8.0-10.6 HA LEU 45 - HA2 GLY 94 far 0 71 0 - 9.4-11.2 HD3 PRO 112 - HA2 GLY 94 far 0 87 0 - 9.4-13.1 HA LEU 84 - HA2 GLY 394 far 0 71 0 - 9.6-24.9 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 5 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 - 4.6-4.9 HA LEU 62 - HA3 GLY 394 far 0 73 0 - 6.2-18.3 HA LEU 93 - HA3 GLY 394 far 0 100 0 - 7.6-21.1 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 9.1-11.5 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): 2 out of 7 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 57 + HA3 GLY 357 OK 33 100 53 64 1.1-13.0 950=25, 3.0/2127=11...(13) HA GLU 53 - HA3 GLY 357 far 2 71 3 - 3.7-11.0 HA GLU 60 - HA3 GLY 357 far 0 92 0 - 4.3-11.9 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 5.6-8.3 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 6.0-8.4 HA LEU 118 - HA3 GLY 57 far 0 90 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 2 out of 3 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 57 + HA2 GLY 357 OK 34 100 53 64 1.1-13.0 948=25, 2127/3.0=11...(13) HA PHE 47 - HA2 GLY 357 far 0 99 0 - 7.9-17.8 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 3 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 42 - HA3 GLY 39 far 0 100 0 - 6.6-7.4 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 8.3-9.4 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 4.0-4.0 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): 3 out of 10 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 79 97 88 93 3.1-8.0 3.7/42=81, 2068/46=60 HA LEU 96 + HA PRO 58 OK 50 71 90 78 2.9-5.3 ~8254=42, ~3316=19...(7) HD2 PRO 58 - HA PRO 358 poor 20 100 30 65 5.3-13.3 2180/46=21, 1.8/2152=19...(7) HA LEU 96 - HA PRO 358 far 7 71 10 - 5.2-13.0 HA TYR 52 - HA PRO 358 far 0 97 0 - 6.4-10.3 HA GLN 64 - HA PRO 358 far 0 60 0 - 6.6-16.4 HA ALA 63 - HA PRO 358 far 0 97 0 - 8.3-13.1 HA ALA 63 - HA PRO 58 far 0 97 0 - 8.5-10.9 HA GLU 114 - HA PRO 58 far 0 100 0 - 9.5-12.7 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 13 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 58 + HA PRO 358 OK 22 100 35 62 3.6-13.2 40/42=23, 2152=17...(8) HA GLU 54 - HA PRO 58 far 7 90 8 - 4.5-8.6 HD2 PRO 97 - HA PRO 358 far 2 100 3 - 4.6-13.8 HD2 PRO 97 - HA PRO 58 far 2 100 3 - 4.8-6.9 HA GLU 113 - HA PRO 58 far 0 89 0 - 6.4-11.1 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 6.8-9.9 HA GLU 54 - HA PRO 358 far 0 90 0 - 7.8-13.3 HD3 PRO 98 - HA PRO 358 far 0 83 0 - 8.3-18.6 HA3 GLY 94 - HA PRO 358 far 0 65 0 - 8.4-16.1 HA VAL 104 - HA PRO 58 far 0 87 0 - 9.0-12.1 HA GLU 113 - HA PRO 358 far 0 89 0 - 9.3-15.5 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 9.5-11.7 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 25 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 2.3-2.3 2.3=100 HD2 PRO 97 - HG3 PRO 358 far 15 100 15 - 1.6-16.4 HD3 PRO 58 - HG3 PRO 358 far 13 100 13 - 2.9-16.4 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 4.7-23.1 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 5.1-9.6 HA3 GLY 94 - HG3 PRO 358 far 0 65 0 - 5.7-18.3 HD3 PRO 98 - HG3 PRO 358 far 0 83 0 - 5.7-20.9 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 5.8-9.4 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 6.1-10.5 HD2 PRO 126 - HG2 PRO 398 far 0 66 0 - 6.3-29.0 HA GLU 54 - HG3 PRO 358 far 0 90 0 - 6.9-16.5 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.1-7.3 HD2 PRO 126 - HG2 PRO 98 far 0 66 0 - 7.1-20.9 HA GLU 54 - HG2 PRO 398 far 0 56 0 - 7.3-19.1 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 8.2-11.4 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 8.2-10.9 HD3 PRO 58 - HG2 PRO 398 far 0 69 0 - 8.5-21.0 HA GLU 113 - HG2 PRO 398 far 0 55 0 - 8.8-26.7 HD2 PRO 97 - HG2 PRO 398 far 0 68 0 - 8.9-19.1 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 9.0-17.5 HA VAL 104 - HG2 PRO 398 far 0 53 0 - 9.0-29.7 HA3 GLY 94 - HG3 PRO 58 far 0 65 0 - 9.3-12.1 HA3 GLY 94 - HG2 PRO 98 far 0 38 0 - 9.7-10.7 QA GLY 128 - HG2 PRO 398 far 0 45 0 - 10.0-30.8 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 15 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 96 - HG3 PRO 358 far 11 71 15 - 1.3-15.8 HD2 PRO 58 - HG3 PRO 358 far 5 100 5 - 4.2-16.8 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 4.8-8.1 HA TYR 52 - HG3 PRO 358 far 0 97 0 - 5.6-11.7 HA GLN 64 - HG3 PRO 358 far 0 60 0 - 5.7-17.1 HA GLU 114 - HG2 PRO 398 far 0 68 0 - 6.5-30.4 HA ALA 63 - HG3 PRO 358 far 0 97 0 - 6.5-16.2 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 6.8-11.3 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 7.1-10.3 HD2 PRO 58 - HG2 PRO 398 far 0 69 0 - 7.6-21.0 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.4-8.6 HA LEU 68 - HG3 PRO 358 far 0 73 0 - 8.7-20.8 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 9.3-12.8 HA LEU 96 - HG2 PRO 398 far 0 41 0 - 9.8-20.2 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 4 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG3 PRO 358 far 15 100 15 - 4.1-13.9 HA GLU 125 - HG2 PRO 398 far 0 48 0 - 7.0-27.0 HA GLU 125 - HG2 PRO 98 far 0 48 0 - 7.5-19.9 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 10 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 QG GLU 54 - HD2 PRO 58 far 10 100 10 - 3.6-8.4 HB VAL 119 - HD2 PRO 58 far 10 98 10 - 3.9-5.9 HG2 PRO 97 - HD2 PRO 358 far 2 76 3 - 4.1-17.2 HG2 PRO 58 - HD2 PRO 358 far 0 100 0 - 4.8-16.4 QG GLU 54 - HD2 PRO 358 far 0 100 0 - 5.0-15.1 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 6.5-9.1 HB VAL 119 - HD2 PRO 358 far 0 98 0 - 8.0-17.7 HB2 GLN 64 - HD2 PRO 358 far 0 78 0 - 8.1-16.2 HG3 GLU 67 - HD2 PRO 358 far 0 99 0 - 9.6-22.8 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 3 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 58 - HD2 PRO 358 far 8 100 8 - 4.2-16.8 HG2 PRO 98 - HD2 PRO 358 far 0 99 0 - 7.6-21.0 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 4 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 - 6.1-6.6 HA GLN 71 - HA PRO 75 far 0 81 0 - 8.3-9.1 HA ARG 46 - HA PRO 375 far 0 85 0 - 9.5-33.2 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 4 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 ARG 70 - HA PRO 75 far 5 93 5 - 5.4-8.0 QD ARG 74 - HA PRO 75 far 0 89 0 - 6.2-7.2 HD2 ARG 44 - HA PRO 375 far 0 100 0 - 7.8-31.7 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; 4.21 A increased from 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 0 structures by 0.00 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 6 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 2.1-3.5 2.5/2688=57, 2.5/2678=54...(16) QB GLU 76 - HD3 PRO 75 far 0 100 0 - 5.5-6.0 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.6-8.9 HB2 GLU 81 - HD3 PRO 375 far 0 65 0 - 8.0-17.4 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 9.3-10.5 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 3.6-4.1 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): 1 out of 3 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 far 14 92 15 - 4.8-6.2 HG LEU 89 - HA PRO 109 lone 0 89 28 1 4.7-7.7 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 - 10.0-10.7 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): 3 out of 16 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 45 99 50 91 4.5-4.9 3.6/3803=40, 567/3804=35...(8) HA LEU 62 + HA PRO 112 OK 25 71 38 92 3.3-6.3 4.0/3746=47, 4.0/3745=42...(10) HA3 GLY 94 - HA PRO 412 far 11 87 13 - 2.7-21.0 HA GLU 113 - HA PRO 412 far 0 99 0 - 6.6-12.3 HA ARG 66 - HA PRO 112 far 0 99 0 - 6.8-9.3 HA ARG 48 - HA PRO 412 far 0 63 0 - 6.9-19.2 HA VAL 104 - HA PRO 112 far 0 98 0 - 7.7-11.1 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.7-8.2 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 7.8-11.2 HA LEU 62 - HA PRO 412 far 0 71 0 - 8.2-12.8 HD2 PRO 97 - HA PRO 412 far 0 96 0 - 8.4-20.2 HA GLU 81 - HA PRO 112 far 0 65 0 - 8.9-10.5 HD3 PRO 58 - HA PRO 112 far 0 98 0 - 9.7-11.7 HA ARG 66 - HA PRO 412 far 0 99 0 - 9.8-17.5 HA ARG 48 - HA PRO 112 far 0 63 0 - 9.9-12.1 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 5 assignments used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLN 64 - HA PRO 412 far 0 95 0 - 5.8-17.3 HA PHE 50 - HA PRO 412 far 0 99 0 - 8.8-17.6 HA GLN 64 - HA PRO 112 far 0 95 0 - 9.4-12.6 HD2 PRO 112 - HA PRO 412 far 0 100 0 - 9.6-14.0 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 10 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LEU 93 - HA PRO 112 far 6 78 8 - 2.6-8.9 QB ALA 61 - HA PRO 112 far 0 92 0 - 5.0-6.9 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 5.3-6.4 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 5.7-6.6 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.2-7.8 HB3 GLU 113 - HA PRO 412 far 0 97 0 - 6.4-13.7 HB2 LEU 93 - HA PRO 412 far 0 78 0 - 6.9-20.3 QB ALA 61 - HA PRO 412 far 0 92 0 - 9.0-12.3 HB3 PRO 112 - HA PRO 412 far 0 100 0 - 9.1-12.2 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 6 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 6.8-9.7 HG2 GLN 91 - HA PRO 412 far 0 90 0 - 7.2-16.9 HG3 PRO 112 - HA PRO 412 far 0 100 0 - 7.7-11.8 HB ILE 100 - HA PRO 112 far 0 99 0 - 9.2-12.9 HG LEU 84 - HA PRO 112 far 0 100 0 - 9.2-11.9 Violated in 0 structures by 0.00 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 15 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 4.8-8.7 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 5.2-6.9 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 5.9-9.1 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 6.6-15.4 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 6.8-8.7 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.9-8.0 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 7.0-9.8 HB2 GLU 60 - HB3 PRO 412 far 0 63 0 - 7.2-14.3 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 7.6-11.2 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 7.9-10.7 QB GLN 105 - HB3 PRO 112 far 0 100 0 - 8.4-14.0 QB GLN 105 - HB3 PRO 412 far 0 100 0 - 9.2-22.1 HB2 GLU 60 - HB3 PRO 112 far 0 63 0 - 9.3-11.9 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 9.4-12.9 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 11 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA PHE 92 - HB3 PRO 112 far 7 95 8 - 3.7-6.5 HA GLN 91 - HB3 PRO 412 far 2 97 3 - 3.1-18.3 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 5.1-6.3 HA PHE 92 - HB3 PRO 412 far 0 95 0 - 5.3-14.1 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 5.4-7.8 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 6.0-8.5 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 7.0-10.3 HA ARG 46 - HB3 PRO 412 far 0 100 0 - 8.8-22.3 HA GLN 105 - HB3 PRO 112 far 0 99 0 - 8.9-13.4 HA PRO 112 - HB3 PRO 412 far 0 100 0 - 9.1-12.2 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): 2 out of 12 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 OK 63 93 68 100 4.2-5.4 3733/2.3=67, ~3734=48...(14) HA GLN 91 - HG2 PRO 412 far 7 97 8 - 2.5-18.4 HA PHE 92 - HG2 PRO 412 far 0 95 0 - 5.6-14.6 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 5.8-8.4 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 6.2-9.1 HA ARG 46 - HG2 PRO 412 far 0 100 0 - 6.7-22.1 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 7.9-10.5 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 7.9-11.6 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 8.7-11.4 HB3 SER 111 - HG2 PRO 412 far 0 93 0 - 8.8-14.0 HA PRO 112 - HG2 PRO 412 far 0 100 0 - 8.8-12.0 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 4 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HG3 PRO 412 far 0 100 0 - 6.3-10.1 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 7.1-10.9 HB3 CYS 69 - HG3 PRO 412 far 0 63 0 - 9.3-14.6 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; 4.07 A increased from 3.83 A): 2 out of 13 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HB3 SER 111 + HG3 PRO 112 OK 70 93 75 100 3.4-4.9 3733/2.3=66, ~3734=48...(14) HA GLN 91 - HG3 PRO 412 far 2 97 3 - 1.4-17.9 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 5.0-8.7 HA PHE 92 - HG3 PRO 412 far 0 95 0 - 5.7-14.3 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 6.2-11.4 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 6.3-8.7 HA ARG 46 - HG3 PRO 412 far 0 100 0 - 7.5-20.7 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 7.6-12.0 HA PRO 112 - HG3 PRO 412 far 0 100 0 - 7.7-11.8 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 8.7-11.0 HB3 SER 111 - HG3 PRO 412 far 0 93 0 - 8.8-13.3 HA GLN 105 - HG3 PRO 412 far 0 99 0 - 9.4-23.2 Violated in 0 structures by 0.00 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 126 - HA PRO 426 far 0 100 0 - 9.2-38.4 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 7 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 126 far 0 99 0 - 5.7-10.4 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 6.4-15.1 HB2 GLU 53 - HA PRO 426 far 0 99 0 - 6.5-26.6 HB3 PRO 98 - HA PRO 426 far 0 99 0 - 8.7-29.1 HB VAL 104 - HA PRO 126 far 0 90 0 - 9.0-18.0 HB3 PRO 98 - HA PRO 126 far 0 99 0 - 9.7-23.2 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 7 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 99 - HA PRO 126 far 4 78 5 - 4.3-15.7 HB2 GLU 125 - HA PRO 126 far 0 98 0 - 4.7-6.2 HB2 GLU 125 - HA PRO 426 far 0 98 0 - 5.8-35.7 QB GLU 99 - HA PRO 426 far 0 78 0 - 8.0-26.6 QG PRO 126 - HA PRO 426 far 0 100 0 - 9.6-35.6 QB GLN 105 - HA PRO 426 far 0 65 0 - 9.9-31.7 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 9 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 - 3.3-4.8 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.6-6.9 QG GLU 125 - HB3 PRO 426 far 0 99 0 - 6.6-33.9 QG GLU 99 - HB3 PRO 426 far 0 68 0 - 7.6-26.6 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 7.7-16.8 HB2 GLN 64 - HB2 PRO 409 far 0 56 0 - 8.4-22.7 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 9.8-18.9 HB VAL 88 - HB2 PRO 109 far 0 93 0 - 10.0-12.9 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 5 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 9 90 10 - 3.4-7.5 HA VAL 104 - QG PRO 126 far 0 71 0 - 7.0-17.2 HD3 PRO 98 - QG PRO 426 far 0 95 0 - 7.9-24.5 HD3 PRO 98 - QG PRO 126 far 0 95 0 - 9.5-20.1 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 12 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 - 4.5-6.0 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 5.4-13.9 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 5.5-6.8 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 6.2-9.3 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 7.1-8.8 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 7.2-11.2 HG3 GLU 67 - HB2 PRO 412 far 0 78 0 - 7.3-18.0 HB2 LEU 89 - HB2 PRO 412 far 0 87 0 - 7.7-13.6 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 7.8-10.3 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 9.8-13.1 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 10.0-14.4 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 6 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA ALA 95 - HB2 PRO 412 far 3 57 5 - 3.6-16.4 HA CYS 49 - HB2 PRO 412 far 0 83 0 - 4.5-20.1 HA LEU 87 - HB2 PRO 412 far 0 53 0 - 7.7-17.5 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 8.3-10.5 HA ALA 95 - HB2 PRO 112 far 0 57 0 - 9.5-12.0 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 9 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 - 6.4-23.1 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 7.1-7.1 HD3 PRO 58 - HA PRO 398 far 0 83 0 - 7.8-20.6 HD2 PRO 126 - HA PRO 98 far 0 95 0 - 8.0-20.4 HD2 PRO 126 - HA PRO 398 far 0 95 0 - 8.8-29.1 HA GLU 54 - HA PRO 398 far 0 100 0 - 9.2-19.5 HA GLU 54 - HA PRO 98 far 0 100 0 - 9.2-11.7 QA GLY 128 - HA PRO 398 far 0 100 0 - 10.0-31.8 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 4.10 A increased from 3.28 A): 1 out of 10 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 QB GLN 105 - HA PRO 98 far 0 99 0 - 5.3-7.8 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 6.7-6.8 QB GLU 114 - HA PRO 398 far 0 96 0 - 7.1-27.5 HB2 LEU 118 - HA PRO 398 far 0 85 0 - 7.8-28.4 HB2 LEU 118 - HA PRO 98 far 0 85 0 - 8.5-13.8 HB3 PRO 58 - HA PRO 398 far 0 65 0 - 8.5-22.3 HB3 PRO 58 - HA PRO 98 far 0 65 0 - 9.3-11.7 QB GLN 59 - HA PRO 398 far 0 99 0 - 9.9-19.5 HG2 PRO 109 - HA PRO 398 far 0 100 0 - 10.0-29.6 Violated in 0 structures by 0.00 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 12 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 398 far 0 92 0 - 5.1-19.6 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 6.5-8.8 HG LEU 93 - HA PRO 98 far 0 99 0 - 7.0-11.7 HB2 GLU 113 - HA PRO 398 far 0 63 0 - 7.3-27.8 QB GLU 54 - HA PRO 98 far 0 60 0 - 7.5-11.3 QB ARG 123 - HA PRO 98 far 0 92 0 - 7.9-11.9 HB VAL 104 - HA PRO 98 far 0 76 0 - 8.4-9.8 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 9.2-30.7 QB GLU 54 - HA PRO 398 far 0 60 0 - 9.2-18.0 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 9.6-27.8 HB VAL 104 - HA PRO 398 far 0 76 0 - 9.6-27.1 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 3 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 58 - HA PRO 398 far 0 99 0 - 7.9-22.9 HG3 PRO 58 - HA PRO 98 far 0 99 0 - 9.9-14.2 Violated in 0 structures by 0.00 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 10 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 9 95 10 - 3.3-6.1 HD3 PRO 58 - HD3 PRO 397 far 7 100 8 - 2.6-15.5 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.2-5.5 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 5.5-8.2 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 5.8-13.6 HD3 PRO 98 - HD3 PRO 397 far 0 89 0 - 6.2-18.4 HD2 PRO 97 - HD3 PRO 397 far 0 100 0 - 6.7-13.8 HA GLU 113 - HD3 PRO 397 far 0 83 0 - 6.8-20.3 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 9.5-10.4 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 5 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 97 - HD2 PRO 397 far 0 100 0 - 6.7-13.8 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 7.8-11.4 QD ARG 124 - HD2 PRO 397 far 0 92 0 - 9.1-19.7 QD ARG 124 - HD2 PRO 97 far 0 92 0 - 9.9-15.1 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 10 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 2.6-2.9 2.5=100 HD3 PRO 58 - HA PRO 397 far 12 100 13 - 4.2-16.5 HA GLU 54 - HA PRO 97 far 2 95 3 - 5.7-8.2 HA GLU 113 - HA PRO 397 far 2 83 3 - 5.0-22.1 HA GLU 54 - HA PRO 397 far 0 95 0 - 6.2-15.3 HD2 PRO 97 - HA PRO 397 far 0 100 0 - 7.0-15.6 HA VAL 104 - HA PRO 397 far 0 81 0 - 8.5-25.5 HD3 PRO 58 - HA PRO 97 far 0 100 0 - 8.7-12.2 QA GLY 128 - HA PRO 97 far 0 83 0 - 8.9-23.6 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 4 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 97 - HA PRO 397 far 3 100 3 - 5.9-16.7 QD ARG 124 - HA PRO 397 far 0 92 0 - 7.8-19.6 QD ARG 103 - HA PRO 97 far 0 99 0 - 8.6-11.6 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 2 assignments used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 97 - HA PRO 397 far 0 100 0 - 9.2-18.7 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 2 out of 13 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 23 97 25 95 5.3-6.3 1191/1190=76, ~3444=46...(5) QB GLU 54 - HA PRO 97 far 16 89 18 - 5.8-8.0 HB2 GLN 101 - HA PRO 97 lone 9 78 100 12 3.9-4.6 3345/4.8=11 HG3 GLN 101 - HA PRO 97 far 2 87 3 - 6.0-6.8 HB2 GLU 113 - HA PRO 397 far 0 87 0 - 6.7-24.8 QB GLU 54 - HA PRO 397 far 0 89 0 - 7.1-14.6 QB GLU 99 - HA PRO 397 far 0 97 0 - 7.6-17.4 HB2 GLU 125 - HA PRO 97 far 0 73 0 - 8.9-19.3 HB2 GLN 101 - HA PRO 397 far 0 78 0 - 8.9-20.3 HB3 PRO 97 - HA PRO 397 far 0 100 0 - 9.0-17.7 HB2 GLU 125 - HA PRO 397 far 0 73 0 - 9.1-22.6 HB3 GLU 60 - HA PRO 397 far 0 57 0 - 9.5-15.3 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 13 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.6-4.8 4.6=100 HB3 PRO 58 - HA PRO 397 far 9 71 13 - 4.3-18.3 HB2 LEU 118 - HA PRO 397 far 4 81 5 - 5.9-26.0 QB GLU 114 - HA PRO 397 far 0 93 0 - 6.3-24.5 HG3 PRO 97 - HA PRO 397 far 0 100 0 - 7.0-16.4 HB3 PRO 58 - HA PRO 97 far 0 71 0 - 7.1-10.1 QB GLN 59 - HA PRO 397 far 0 97 0 - 7.2-16.4 HB2 PRO 112 - HA PRO 397 far 0 100 0 - 8.0-21.6 QB GLN 105 - HA PRO 97 far 0 100 0 - 8.3-10.4 HG2 PRO 109 - HA PRO 397 far 0 99 0 - 8.9-26.4 HB2 GLU 60 - HA PRO 97 far 0 68 0 - 9.3-13.6 HB2 GLU 60 - HA PRO 397 far 0 68 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 1 out of 12 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HB VAL 119 - HA PRO 397 far 12 93 13 - 4.5-20.5 HG2 PRO 58 - HA PRO 397 far 11 76 15 - 2.8-18.4 QG GLU 54 - HA PRO 397 far 2 83 3 - 6.1-15.0 QG GLU 54 - HA PRO 97 far 0 83 0 - 6.2-9.4 HG3 GLU 114 - HA PRO 397 far 0 93 0 - 6.8-27.5 HG2 PRO 97 - HA PRO 397 far 0 100 0 - 7.0-17.4 HB VAL 119 - HA PRO 97 far 0 93 0 - 7.6-10.3 QG GLU 125 - HA PRO 97 far 0 83 0 - 8.0-17.8 QB GLN 107 - HA PRO 397 far 0 92 0 - 9.1-26.0 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 9.2-12.5 QG GLU 125 - HA PRO 397 far 0 83 0 - 9.9-21.5 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 2 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 9.8-12.2 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 2.2-3.0 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): 1 out of 3 assignments used, quality = 0.97: * HD3 ARG 44 + HA ARG 44 OK 97 100 100 97 2.1-4.5 5.2=65, 1834/3.0=50...(8) HB2 CYS 69 - HA ARG 44 far 0 99 0 - 5.2-6.7 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.9-9.8 Violated in 0 structures by 0.00 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 3.4-5.0 5.2=100 HD3 ARG 70 - HA ARG 344 far 2 85 3 - 5.5-29.1 QD ARG 74 - HA ARG 44 far 0 96 0 - 8.3-10.6 HD3 PRO 75 - HA ARG 344 far 0 100 0 - 9.1-28.2 Violated in 0 structures by 0.00 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 2.3-3.0 3.0=100 QD1 LEU 73 - HA ARG 44 far 5 93 5 - 4.4-8.2 QD2 LEU 62 - HA ARG 344 far 0 98 0 - 8.6-15.1 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 1 out of 5 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 lone 6 95 43 16 4.4-6.3 2524/1843=15 HG3 ARG 70 - HA ARG 344 far 0 68 0 - 6.3-26.8 HB3 LYS 80 - HA ARG 344 far 0 100 0 - 7.0-26.3 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 2.2-3.1 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 2.3-3.7 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 5.9-8.1 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 10 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.1-2.3 3.3=100 HD2 PRO 75 - QG ARG 346 far 0 85 0 - 5.6-31.1 QA GLY 121 - QG ARG 346 far 0 100 0 - 6.9-24.8 HA GLN 71 - QG ARG 346 far 0 100 0 - 8.7-32.8 HA GLN 91 - QG ARG 46 far 0 97 0 - 9.1-12.1 HB3 SER 111 - QG ARG 346 far 0 95 0 - 9.1-22.2 HB3 SER 79 - QG ARG 346 far 0 90 0 - 9.2-29.3 QA GLY 127 - QG ARG 346 far 0 95 0 - 9.2-34.2 HA GLN 71 - QG ARG 46 far 0 100 0 - 9.4-12.5 HA GLN 82 - QG ARG 346 far 0 63 0 - 9.8-27.7 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; 3.81 A increased from 3.39 A): 1 out of 19 assignments used, quality = 0.96: * HA ARG 46 + QD ARG 46 OK 96 100 100 96 2.8-3.7 53=72, 2.9/661=57...(5) HA ILE 100 - QD ARG 103 poor 16 53 30 - 1.6-5.3 QA GLY 127 - QD ARG 103 far 4 90 5 - 4.0-13.6 QA GLY 106 - QD ARG 103 far 1 55 3 - 4.2-7.2 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.2-8.8 QA GLY 121 - QD ARG 103 far 0 97 0 - 6.3-8.8 HD2 PRO 75 - QD ARG 346 far 0 85 0 - 6.6-30.7 QA GLY 121 - QD ARG 403 far 0 97 0 - 7.1-25.6 HA PRO 112 - QD ARG 103 far 0 97 0 - 8.0-15.4 HA GLN 71 - QD ARG 46 far 0 100 0 - 8.2-11.2 HA GLN 91 - QD ARG 46 far 0 97 0 - 8.4-12.2 HB3 SER 79 - QD ARG 346 far 0 90 0 - 8.4-29.3 QA GLY 121 - QD ARG 346 far 0 100 0 - 8.6-25.4 QA GLY 127 - QD ARG 403 far 0 90 0 - 8.8-32.5 HA GLN 59 - QD ARG 103 far 0 66 0 - 9.1-16.4 HB3 SER 111 - QD ARG 346 far 0 95 0 - 9.5-22.1 HA GLN 71 - QD ARG 346 far 0 100 0 - 9.7-32.6 HA GLN 82 - QD ARG 346 far 0 63 0 - 9.7-27.9 HA PHE 92 - QD ARG 46 far 0 96 0 - 10.0-14.1 Violated in 0 structures by 0.00 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; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + HA ARG 48 OK 100 100 100 100 1.9-4.2 1185=100, 744/3.0=53...(5) Violated in 0 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 2.1-2.5 2.5=100 QB LEU 84 - HA ARG 348 far 0 65 0 - 7.0-20.9 HG LEU 87 - HA ARG 48 far 0 68 0 - 7.4-9.0 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.8-8.4 QB LEU 84 - HA ARG 48 far 0 65 0 - 9.2-11.5 HG LEU 86 - HA ARG 48 far 0 76 0 - 9.4-12.8 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 10 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.1-3.3 3.4=100 QG ARG 66 - HA ARG 348 far 8 65 13 - 2.5-17.1 QB ALA 95 - HA ARG 48 far 0 99 0 - 5.7-8.2 QB ALA 43 - HA ARG 48 far 0 98 0 - 6.8-8.2 QG ARG 46 - HA ARG 48 far 0 60 0 - 7.2-8.3 HG LEU 45 - HA ARG 48 far 0 100 0 - 7.5-9.6 QG ARG 66 - HA ARG 48 far 0 65 0 - 9.1-11.5 QB ALA 95 - HA ARG 348 far 0 99 0 - 9.3-16.1 HG2 LYS 80 - HA ARG 348 far 0 100 0 - 9.6-26.6 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 5 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.1-3.3 3.4=100 HD3 PRO 112 - QG ARG 348 far 0 63 0 - 5.4-20.2 HA GLU 81 - QG ARG 348 far 0 100 0 - 6.4-22.9 HA2 GLY 110 - QG ARG 348 far 0 92 0 - 8.7-25.1 HD3 PRO 112 - QG ARG 48 far 0 63 0 - 9.1-13.1 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 5 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.5 2.5=100 HD3 PRO 112 - QB ARG 348 far 2 63 3 - 3.3-20.8 HA GLU 81 - QB ARG 348 far 0 100 0 - 6.5-23.5 HA2 GLY 110 - QB ARG 348 far 0 92 0 - 7.7-25.4 HD3 PRO 112 - QB ARG 48 far 0 63 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 4.14 A increased from 3.89 A): 1 out of 5 assignments used, quality = 0.99: * HA ARG 48 + QD ARG 48 OK 99 100 100 99 1.9-4.2 1173=92, 3.0/744=50...(5) HD3 PRO 112 - QD ARG 348 far 2 63 3 - 4.4-21.7 HA GLU 81 - QD ARG 348 far 0 100 0 - 5.3-24.1 HA2 GLY 110 - QD ARG 348 far 0 92 0 - 6.6-26.6 HD3 PRO 112 - QD ARG 48 far 0 63 0 - 8.7-12.5 Violated in 2 structures by 0.01 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 70 + HA ARG 70 OK 97 100 98 100 2.7-4.3 1.8/214=65, 3.0/1193=59...(13) HD3 PRO 75 + HA ARG 70 OK 93 93 100 100 1.8-2.4 2688=73, 1.8/2687=64...(12) HD2 ARG 44 - HA ARG 370 far 0 85 0 - 7.0-29.3 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 9.7-12.2 Violated in 0 structures by 0.00 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 2.5-2.8 3.8=92, 2996/2574=50...(12) Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 1 out of 9 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.5-2.8 1193=96, 2574/2996=50...(12) QE MET 83 - HA ARG 70 poor 15 60 40 62 3.7-4.7 1636/2996=37...(6) ?HB3 LEU 73 - HA ARG 70 poor 7 29 23 - 3.2-5.4 QD LYS 80 - HA ARG 70 far 2 100 3 - 2.8-8.0 QB LEU 84 - HA ARG 70 far 2 97 3 - 4.1-5.5 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 7.9-11.6 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 8.6-11.2 HB2 LEU 45 - HA ARG 370 far 0 97 0 - 9.0-33.5 QD LYS 80 - HA ARG 370 far 0 100 0 - 9.5-17.3 Violated in 0 structures by 0.00 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 2.3-3.0 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 2.4-3.6 4.1=100 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 8.0-9.7 Violated in 1 structures by 0.01 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 2 assignments used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 1.9-4.3 4.2=100 QD ARG 123 - HA ARG 423 far 0 100 0 - 8.3-18.8 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 4 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.4-5.5 HA ARG 123 - QB ARG 423 far 0 100 0 - 9.5-20.8 HA ALA 61 - QB ARG 423 far 0 97 0 - 9.6-17.9 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 4 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 - 6.1-10.0 QD ARG 123 - HG3 ARG 423 far 0 100 0 - 8.9-17.2 QD ARG 123 - HG3 ARG 403 far 0 98 0 - 9.8-21.4 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 5 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 5.1-8.6 QD ARG 123 - HG2 ARG 423 far 0 100 0 - 8.1-18.2 QD ARG 123 - HG2 ARG 403 far 0 97 0 - 8.5-20.4 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 9.0-12.3 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 11 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 4.6-8.3 HB3 PRO 98 - HA ARG 423 far 0 92 0 - 5.6-23.3 HB2 GLU 53 - HA ARG 423 far 0 100 0 - 5.7-18.8 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 5.9-11.7 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.7-10.7 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 8.2-11.4 HB2 GLU 53 - HA ARG 123 far 0 100 0 - 8.9-15.5 HB3 PRO 98 - HA ARG 123 far 0 92 0 - 9.1-13.8 QB ARG 123 - HA ARG 423 far 0 100 0 - 9.5-20.8 HB3 GLN 101 - HA ARG 423 far 0 76 0 - 9.8-22.2 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 4.00 A increased from 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.9 4.0=100 HB2 LEU 122 + HA ARG 123 OK 50 68 88 83 4.0-5.6 1884/3.0=35, ~1881=35...(7) HG2 ARG 103 - HA ARG 123 lone 3 97 38 8 3.2-8.0 3565/3.0=4, 4034=3, 3555/4021=1 HB3 ARG 124 - HA ARG 123 far 2 76 3 - 4.5-6.2 HB ILE 100 - HA ARG 123 far 0 99 0 - 4.6-6.7 HG2 ARG 123 - HA ARG 423 far 0 100 0 - 9.1-23.2 Violated in 0 structures by 0.00 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.52 A increased from 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.7 4033=96, 1.8/4034=60...(11) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 4.4-8.7 Violated in 3 structures by 0.02 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; 4.42 A increased from 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-4.3 4.2=100 HA LEU 122 - QD ARG 123 far 2 90 3 - 5.0-7.4 HA ALA 61 - QD ARG 423 far 0 97 0 - 7.9-16.1 HA ARG 123 - QD ARG 423 far 0 100 0 - 8.3-18.8 HA ALA 61 - QD ARG 123 far 0 97 0 - 9.7-14.1 Violated in 1 structures by 0.00 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 2 76 3 - 3.0-7.2 HB3 GLU 53 - HA ARG 424 far 0 99 0 - 6.1-22.2 HB ILE 100 - HA ARG 124 far 0 90 0 - 7.6-11.0 HB3 ARG 124 - HA ARG 424 far 0 100 0 - 8.8-32.2 HG2 ARG 123 - HA ARG 424 far 0 76 0 - 9.1-27.1 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 2 assignments used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 124 - HB3 ARG 424 far 0 100 0 - 8.8-32.2 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 2 assignments used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.3 3.4=100 HA ARG 124 - QG ARG 424 far 0 100 0 - 9.8-28.1 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 2 assignments used, quality = 0.99: * HA ARG 124 + QD ARG 124 OK 99 100 100 99 3.4-4.3 4.3=99 HA ARG 124 - QD ARG 424 far 0 100 0 - 9.8-30.3 Violated in 1 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 3 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 3.0-4.1 4.3=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.3-2.5 3.8=100 HD2 ARG 44 - HA ARG 374 far 0 96 0 - 6.4-31.0 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 5 assignments used, quality = 0.92: * QG ARG 74 + HA ARG 74 OK 92 100 100 92 2.0-2.6 3.4=80, 2.1/2653=40...(4) QB ALA 43 - HA ARG 74 far 0 76 0 - 6.3-7.9 QG ARG 66 - HA ARG 74 far 0 100 0 - 7.5-10.3 HG LEU 45 - HA ARG 374 far 0 60 0 - 8.1-36.1 Violated in 0 structures by 0.00 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 8 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.3 3.2=100 QE MET 83 - QD ARG 74 far 0 73 0 - 4.6-5.9 HG LEU 87 - QD ARG 74 far 0 97 0 - 7.8-9.7 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 7.9-10.4 HG LEU 84 - QD ARG 74 far 0 81 0 - 8.3-9.8 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 8.4-12.0 HB3 GLU 41 - QD ARG 374 far 0 100 0 - 9.9-35.8 HG LEU 86 - QD ARG 74 far 0 99 0 - 10.0-14.0 Violated in 3 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 = 0.95: * HB2 ARG 74 + QD ARG 74 OK 95 100 100 95 1.9-3.2 3.2=89, 3.0/2653=33...(4) QB ARG 46 - QD ARG 74 far 0 100 0 - 9.1-11.5 Violated in 1 structures by 0.01 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.36 A increased from 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-4.1 3636=100, 1.8/3635=90...(5) HD3 ARG 108 - HA GLN 107 far 2 61 3 - 3.5-8.1 Violated in 0 structures by 0.00 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 2 out of 8 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.9 3635=100, 1.8/3636=85...(5) HB2 PHE 50 + HA ALA 61 OK 42 67 70 89 3.4-6.6 4.4/71=58, ~277=56...(4) HD2 ARG 108 - HA GLN 107 far 2 61 3 - 2.3-7.2 QD ARG 103 - HA GLN 107 far 0 33 0 - 6.2-9.6 HB2 PHE 50 - HA ALA 361 far 0 67 0 - 6.4-16.6 QD ARG 103 - HA ARG 108 far 0 65 0 - 7.7-12.1 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 7.8-10.7 QD ARG 46 - HA ALA 61 far 0 60 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 far 9 61 15 - 4.0-5.7 HG LEU 89 - HA ARG 108 far 0 78 0 - 4.6-7.5 QB GLN 91 - HA ALA 61 far 0 46 0 - 4.9-8.1 QB GLN 91 - HA ARG 108 far 0 71 0 - 9.0-12.2 HG LEU 89 - HA GLN 107 far 0 41 0 - 9.0-11.8 QB GLN 91 - HA ALA 361 far 0 46 0 - 9.2-15.7 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 2 out of 13 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 109 + HA ARG 108 OK 39 92 73 58 4.1-4.8 ~501=29, ~3706=25, ~1247=20 HB2 ARG 108 - HA GLN 107 poor 11 61 55 32 3.9-4.8 3648=15, ~468=11, 1.8/3647=10 HB3 GLU 53 - HA ALA 61 far 1 42 3 - 4.2-12.1 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.3-5.7 HB2 LEU 62 - HA ALA 361 far 0 69 0 - 5.7-10.7 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.5-7.9 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 7.3-11.1 QB ARG 48 - HA ALA 361 far 0 57 0 - 7.7-19.8 QB ARG 48 - HA ALA 61 far 0 57 0 - 8.6-10.4 HB3 GLU 53 - HA ALA 361 far 0 42 0 - 9.0-18.5 HB2 LEU 86 - HA ARG 108 far 0 100 0 - 9.3-12.9 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 9.8-13.4 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 14 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-2.9 3.3=100 QG ARG 108 - HA GLN 107 far 3 61 5 - 3.9-6.1 QB ALA 63 - HA ALA 361 far 1 53 3 - 3.0-12.5 QB ALA 117 - HA ALA 361 far 0 73 0 - 4.2-14.1 QB ALA 63 - HA ALA 61 far 0 53 0 - 4.2-5.6 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 7.5-10.3 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 7.6-11.4 QB ALA 117 - HA ARG 408 far 0 99 0 - 8.8-24.0 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.9-10.8 QB ALA 117 - HA ARG 108 far 0 99 0 - 9.0-10.6 QB ALA 117 - HA ALA 61 far 0 73 0 - 9.3-12.9 QB ALA 63 - HA ARG 408 far 0 81 0 - 9.7-18.4 QB ALA 117 - HA GLN 407 far 0 59 0 - 9.9-26.0 QB ALA 63 - HA GLN 407 far 0 42 0 - 10.0-20.7 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 4 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 - 4.3-6.6 HB2 LEU 86 - QG ARG 108 far 0 100 0 - 8.0-11.8 QB ARG 48 - QG ARG 108 far 0 85 0 - 9.7-15.2 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 4 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 - 4.6-8.4 QB GLN 91 - QG ARG 108 far 0 71 0 - 8.5-13.1 HB3 LEU 87 - QG ARG 108 far 0 83 0 - 9.4-15.5 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; 5.50 A increased from 5.19 A): 1 out of 13 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 4.0-5.5 5.5=100 HA GLU 113 - HD3 ARG 366 poor 16 100 55 27 2.7-15.7 1290/1.8=9, 1292=9...(5) HA LYS 80 - HD2 ARG 78 far 8 66 13 - 4.4-7.8 HA LEU 62 - HD3 ARG 66 far 6 85 8 - 3.9-8.9 HA GLU 113 - HD3 ARG 66 far 5 100 5 - 4.9-12.1 HD3 PRO 112 - HD3 ARG 366 lone 0 99 30 1 4.3-15.2 HA LEU 62 - HD3 ARG 366 far 0 85 0 - 6.5-14.0 HA ARG 66 - HD3 ARG 366 far 0 100 0 - 6.5-15.1 HD3 PRO 112 - HD3 ARG 66 far 0 99 0 - 6.6-10.4 HA LYS 80 - HD3 ARG 66 far 0 97 0 - 7.4-10.8 HA2 GLY 110 - HD3 ARG 366 far 0 85 0 - 8.4-21.9 HA LYS 80 - HD3 ARG 366 far 0 97 0 - 9.3-19.6 HA3 GLY 94 - HD3 ARG 366 far 0 96 0 - 9.6-20.6 Violated in 2 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 1 out of 14 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.7-4.9 184=100, 8234/3150=83...(11) HA LEU 62 - HD2 ARG 66 far 13 85 15 - 3.4-8.6 HA GLU 113 - HD2 ARG 366 poor 12 100 45 25 4.1-16.1 1289/1.8=11, 2417/2.5=6...(5) HA LYS 80 - HD2 ARG 78 far 8 63 13 - 4.4-7.8 HA GLU 113 - HD2 ARG 66 far 5 100 5 - 3.9-13.0 HD3 PRO 112 - HD2 ARG 366 far 5 99 5 - 5.5-15.5 HD3 PRO 112 - HD2 ARG 66 far 2 99 3 - 5.7-10.2 HA LEU 62 - HD2 ARG 366 far 0 85 0 - 6.4-12.7 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 6.6-10.5 HA ARG 66 - HD2 ARG 366 far 0 100 0 - 6.7-14.8 HA LYS 80 - HD2 ARG 366 far 0 97 0 - 8.7-20.9 HA2 GLY 110 - HD2 ARG 366 far 0 85 0 - 8.9-22.0 HA3 GLY 94 - HD2 ARG 366 far 0 96 0 - 9.0-19.8 HA2 GLY 110 - HD2 ARG 66 far 0 85 0 - 9.0-16.9 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.50 A increased from 5.03 A): 1 out of 11 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 4.0-5.5 5.5=100 HD3 ARG 66 - HA GLU 413 poor 10 58 55 29 2.7-15.7 1289=14, 1.8/1290=9...(4) HB3 PHE 92 - HA GLU 113 far 5 50 10 - 5.7-7.8 HD3 ARG 66 - HA GLU 113 far 3 58 5 - 4.9-12.1 HB3 PHE 92 - HA GLU 413 far 1 50 3 - 5.9-12.9 HD3 ARG 66 - HA ARG 366 far 0 100 0 - 6.5-15.1 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 6.8-8.5 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 7.8-9.1 HB3 PHE 47 - HA ARG 366 far 0 100 0 - 9.1-22.5 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 9.2-14.5 HB3 PHE 47 - HA GLU 413 far 0 57 0 - 9.9-17.6 Violated in 2 structures by 0.00 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 3.3-4.2 4.0=100 HG3 GLU 81 - HA GLU 341 far 0 68 0 - 9.0-30.4 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): 2 out of 9 assignments used, quality = 0.99: * HG3 GLN 59 + HA GLN 59 OK 99 100 100 99 2.0-3.7 3.8=87, 2219/2.9=49...(10) HG3 GLN 59 + HA GLN 359 OK 26 100 33 81 1.2-12.3 2.5/130=22, 880/877=22...(16) HG2 GLU 113 - HA GLN 59 far 2 90 3 - 3.9-10.1 HG2 GLU 113 - HA GLN 359 far 0 90 0 - 6.6-14.4 HG3 GLN 59 - HA ARG 346 far 0 58 0 - 8.8-16.8 QB GLU 90 - HA GLN 359 far 0 78 0 - 8.9-15.3 HG2 GLU 113 - HA ARG 346 far 0 47 0 - 9.0-20.2 HG3 GLN 71 - HA GLN 359 far 0 100 0 - 9.2-21.2 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 9.3-13.9 Violated in 1 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 14 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 57 100 75 2.3-3.3 3.2/2593=27, 3.2/196=24...(7) HB3 GLU 60 - HA GLU 360 far 3 100 3 - 3.3-12.3 HB2 GLU 113 - HA GLU 367 far 0 84 0 - 3.7-20.4 QG PRO 75 - HA GLU 67 far 0 74 0 - 5.7-7.2 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 5.9-16.9 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 6.4-15.0 HB2 GLU 81 - HA GLU 367 far 0 87 0 - 6.8-18.3 QB GLU 54 - HA GLU 360 far 0 95 0 - 6.8-15.8 HB2 GLU 113 - HA GLU 67 far 0 84 0 - 7.4-16.2 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 8.5-19.8 HB3 GLU 60 - HA GLU 367 far 0 91 0 - 9.2-20.6 QB ARG 70 - HA GLU 360 far 0 68 0 - 9.5-17.6 HG LEU 93 - HA GLU 360 far 0 99 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.94 A increased from 3.32 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 3.1-4.2 4.2=86, 1.8/2227=78...(13) HG2 GLU 67 + HA GLU 67 OK 70 70 100 100 3.5-4.0 4.1=91, 1.8/1364=70...(7) HG3 GLU 60 - HA GLU 360 far 5 100 5 - 2.4-12.9 HG2 GLU 67 - HA GLU 360 far 0 83 0 - 6.3-18.4 HB2 LEU 87 - HA GLU 367 far 0 54 0 - 7.2-20.0 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 7.8-11.5 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 8.1-10.4 Violated in 0 structures by 0.00 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; 4.24 A increased from 3.39 A): 1 out of 11 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.8-4.2 3.6=100 HA ALA 63 - HG3 GLN 64 far 11 85 13 - 4.7-6.8 HA PHE 50 - HG3 GLN 64 far 6 81 8 - 3.5-8.1 HA PHE 50 - HG3 GLN 364 far 0 81 0 - 5.1-21.3 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 6.0-9.0 HA ALA 63 - HG3 GLN 364 far 0 85 0 - 7.2-16.8 HD2 PRO 58 - HG3 GLN 364 far 0 60 0 - 7.5-16.5 HD2 PRO 112 - HG3 GLN 364 far 0 95 0 - 7.7-18.0 HA TYR 52 - HG3 GLN 364 far 0 85 0 - 7.7-17.3 HA GLN 64 - HG3 GLN 364 far 0 100 0 - 8.8-20.2 HD2 PRO 58 - HG3 GLN 64 far 0 60 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 4.08 A increased from 3.62 A): 1 out of 12 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.4-4.0 3.6=100 HA PHE 50 - HG2 GLN 64 far 4 81 5 - 3.8-8.2 HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.7-6.2 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 6.2-9.5 HD2 PRO 58 - HG2 GLN 364 far 0 60 0 - 6.2-15.6 HA PHE 50 - HG2 GLN 364 far 0 81 0 - 6.5-20.4 HA ALA 63 - HG2 GLN 364 far 0 85 0 - 6.7-16.0 HA TYR 52 - HG2 GLN 364 far 0 85 0 - 7.2-16.8 HD2 PRO 112 - HG2 GLN 364 far 0 95 0 - 7.2-17.8 HD2 PRO 112 - HG2 GLN 64 far 0 95 0 - 9.3-13.9 HA GLN 64 - HG2 GLN 364 far 0 100 0 - 9.7-19.4 HD2 PRO 58 - HG2 GLN 64 far 0 60 0 - 9.7-12.2 Violated in 0 structures by 0.00 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; 4.19 A increased from 3.35 A): 1 out of 13 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-4.2 3.6=100 HG2 GLN 59 - HA TYR 352 poor 14 51 28 - 2.3-11.1 HG2 GLU 113 - HA GLN 364 poor 13 89 48 31 1.5-17.5 3841/4.9=30 HG2 GLN 59 - HA GLN 364 far 6 83 8 - 2.3-13.1 HG2 GLU 113 - HA GLN 64 far 0 89 0 - 5.9-14.8 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 6.0-9.0 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.4-9.3 HG3 GLN 64 - HA TYR 352 far 0 71 0 - 7.7-17.3 HG2 GLN 59 - HA GLN 64 far 0 83 0 - 8.4-13.1 HG2 GLU 113 - HA TYR 52 far 0 56 0 - 8.5-18.5 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 8.8-12.8 HG3 GLN 64 - HA GLN 364 far 0 100 0 - 8.8-20.2 QB GLU 90 - HA GLN 364 far 0 97 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 3 out of 18 assignments used, quality = 0.99: * HB3 GLN 64 + HA GLN 64 OK 98 100 100 98 2.2-2.5 3.0=85, 2347/2.9=34...(13) QB GLU 67 + HA GLN 64 OK 46 85 78 70 2.1-4.0 2466=30, 2.5/2454=26...(6) QG GLU 53 + HA TYR 52 OK 34 63 88 62 3.0-3.4 2093/3.6=29, 2084=24...(5) HB2 GLU 60 - HA TYR 52 far 0 59 0 - 3.5-7.9 HB2 GLU 60 - HA GLN 364 far 0 92 0 - 4.0-16.7 HB2 GLU 60 - HA TYR 352 far 0 59 0 - 4.0-11.9 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.3-7.2 QG GLU 53 - HA TYR 352 far 0 63 0 - 4.9-13.1 QB GLU 114 - HA GLN 364 far 0 65 0 - 5.4-20.4 QG GLU 53 - HA GLN 364 far 0 96 0 - 6.3-20.1 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 7.1-9.7 QB GLN 71 - HA GLN 64 far 0 100 0 - 7.3-9.8 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 8.3-10.7 QG GLU 53 - HA GLN 64 far 0 96 0 - 8.3-13.9 HB2 LEU 118 - HA GLN 364 far 0 83 0 - 8.8-24.0 QB GLU 85 - HA GLN 364 far 0 87 0 - 9.1-19.1 QG GLU 90 - HA GLN 364 far 0 100 0 - 9.2-19.2 HB3 GLN 64 - HA TYR 352 far 0 71 0 - 10.0-19.5 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 12 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 58 - HG2 GLN 364 far 0 78 0 - 5.8-15.7 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 6.4-8.6 HG3 GLU 114 - HG2 GLN 364 far 0 95 0 - 7.2-21.9 HB VAL 119 - HG2 GLN 364 far 0 95 0 - 7.7-18.4 HB2 GLN 64 - HG2 GLN 364 far 0 100 0 - 8.4-18.3 HG2 PRO 58 - HG2 GLN 64 far 0 78 0 - 8.6-12.6 QG GLU 54 - HG2 GLN 364 far 0 85 0 - 8.9-17.3 HB2 LEU 89 - HG2 GLN 364 far 0 89 0 - 9.0-18.5 HG3 GLU 85 - HG2 GLN 364 far 0 73 0 - 9.0-19.4 QG GLU 125 - HG2 GLN 364 far 0 81 0 - 9.1-24.4 HB2 LEU 89 - HG2 GLN 64 far 0 89 0 - 9.4-13.6 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 12 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 60 - HG2 GLN 364 far 5 92 5 - 2.1-13.9 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 4.3-6.5 QG GLU 53 - HG2 GLN 364 far 0 96 0 - 4.4-17.5 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 5.0-9.1 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 5.1-7.7 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 5.5-11.2 QB GLU 114 - HG2 GLN 364 far 0 65 0 - 6.3-18.8 QB GLN 71 - HG2 GLN 64 far 0 100 0 - 9.3-11.9 HB2 LEU 118 - HG2 GLN 364 far 0 83 0 - 9.4-21.0 QB GLU 67 - HG2 GLN 364 far 0 85 0 - 9.5-18.0 HB3 GLN 64 - HG2 GLN 364 far 0 100 0 - 9.8-19.7 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 6 assignments used, quality = 0.95: * HG3 GLN 71 + HA GLN 71 OK 90 100 95 95 2.3-3.8 1.8/1355=51, 3.9=51...(7) QG GLN 82 + HA GLN 82 OK 52 59 100 89 2.1-3.3 3.4=80, 1056/2.9=43, ~1354=3 QB GLU 90 - HA GLN 382 far 0 40 0 - 6.3-24.2 QB GLU 90 - HA GLN 82 far 0 40 0 - 8.4-11.0 HG2 GLU 113 - HA GLN 371 far 0 90 0 - 9.0-23.3 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 9.4-14.2 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 11 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 97 100 100 97 2.3-3.8 1348=63, 1355/1.8=55...(7) HA GLN 82 + QG GLN 82 OK 64 67 100 94 2.1-3.3 3.4=88, 2.9/1056=46...(4) HB3 SER 79 + QG GLN 82 OK 29 86 98 34 1.9-3.7 326/2934=31, 346/1052=5 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 6.1-7.7 HB3 SER 111 - QG GLN 82 far 0 91 0 - 7.5-9.5 QA GLY 127 - HG3 GLN 371 far 0 97 0 - 8.4-40.3 HA GLN 59 - HG3 GLN 371 far 0 76 0 - 9.2-21.2 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 9.3-13.9 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 9.4-10.7 HB3 SER 79 - QG GLN 382 far 0 86 0 - 9.5-25.4 HB3 SER 111 - HG3 GLN 371 far 0 92 0 - 10.0-25.3 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.80 A increased from 3.58 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 3.1-3.7 221=99, 2.9/271=65...(8) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 6.8-7.7 QA GLY 127 - HG2 GLN 371 far 0 97 0 - 8.3-39.4 HA GLN 59 - HG2 GLN 371 far 0 76 0 - 8.5-19.7 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 8.8-12.6 HB3 SER 111 - HG2 GLN 371 far 0 92 0 - 9.5-23.9 HA ARG 46 - HG2 GLN 371 far 0 100 0 - 9.5-32.5 Violated in 1 structures by 0.00 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 8 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 113 - HG2 GLU 367 far 0 57 0 - 3.4-18.8 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 3.7-6.2 HG3 GLU 114 - HG2 GLU 367 far 0 90 0 - 4.4-25.7 HG3 GLU 113 - HG2 GLU 67 far 0 57 0 - 6.9-17.5 HG2 PRO 58 - HG2 GLU 367 far 0 99 0 - 7.3-21.4 HG3 GLU 85 - HG2 GLU 367 far 0 100 0 - 8.3-21.2 HB2 LEU 89 - HG2 GLU 367 far 0 96 0 - 9.8-22.4 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 11 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 59 - HG2 GLU 367 far 5 96 5 - 1.9-13.2 HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 3.4-5.6 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.0-6.3 QB GLU 114 - HG2 GLU 367 far 0 99 0 - 5.3-21.7 HB2 GLU 60 - HG2 GLU 367 far 0 100 0 - 7.1-19.2 HB2 PRO 112 - HG2 GLU 367 far 0 73 0 - 7.7-17.2 QB GLN 59 - HG2 GLU 67 far 0 96 0 - 9.0-13.5 QB GLU 85 - HG2 GLU 367 far 0 100 0 - 9.4-19.5 QG GLU 90 - HG2 GLU 367 far 0 87 0 - 9.6-21.4 HB2 PRO 112 - HG2 GLU 67 far 0 73 0 - 9.7-12.5 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 6 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.5-4.0 4.1=94, 191/1.8=83...(7) HA GLU 60 - HG2 GLU 367 far 0 97 0 - 6.3-18.4 HA ALA 117 - HG2 GLU 367 far 0 60 0 - 6.8-23.4 HA2 GLY 57 - HG2 GLU 367 far 0 100 0 - 7.2-18.9 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 7.8-11.5 HA LEU 118 - HG2 GLU 367 far 0 83 0 - 9.9-27.2 Violated in 0 structures by 0.00 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.1-4.1 4.1=98, 1363/1.8=77...(8) HA ALA 117 - HG3 GLU 367 far 0 60 0 - 6.9-25.0 HA GLU 60 - HG3 GLU 367 far 0 97 0 - 7.9-19.9 HA2 GLY 57 - HG3 GLU 367 far 0 100 0 - 8.8-20.5 HA GLU 60 - HG3 GLU 67 far 0 97 0 - 9.0-12.5 HA LEU 118 - HG3 GLU 367 far 0 83 0 - 9.9-28.1 Violated in 1 structures by 0.01 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 23 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.5-3.0 3.0=96, 3.0/2250=41...(14) HA2 GLY 57 - HB2 GLU 60 far 7 97 8 - 3.3-5.5 HA2 GLY 57 - HB2 GLU 360 far 2 97 3 - 3.3-11.7 HA GLU 60 - HB2 GLU 360 far 2 93 3 - 1.6-11.0 HA GLU 53 - HB2 GLU 360 far 2 76 3 - 3.5-14.3 HA ALA 117 - HB2 GLU 360 far 1 56 3 - 3.5-17.8 HA ALA 117 - HB3 GLN 364 far 0 34 0 - 3.8-20.6 HA GLU 60 - HB3 GLN 364 far 0 62 0 - 4.3-16.2 HA2 GLY 57 - HB3 GLN 364 far 0 67 0 - 4.4-15.8 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 4.5-8.2 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 5.4-10.4 HA GLU 60 - QB GLU 367 far 0 97 0 - 5.5-15.9 HA ALA 117 - QB GLU 367 far 0 60 0 - 6.6-20.4 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.7-8.1 HA ALA 117 - HB2 GLU 60 far 0 56 0 - 7.0-13.3 HA GLU 60 - QB GLU 67 far 0 97 0 - 7.1-10.4 HA LEU 118 - HB2 GLU 360 far 0 78 0 - 7.1-19.8 HA LEU 118 - HB3 GLN 364 far 0 49 0 - 7.6-24.3 HA2 GLY 57 - QB GLU 367 far 0 100 0 - 7.8-17.4 HA GLU 53 - HB3 GLN 364 far 0 48 0 - 8.0-22.0 HA LEU 118 - QB GLU 367 far 0 83 0 - 9.5-23.5 HA GLU 67 - HB2 GLU 360 far 0 98 0 - 9.9-19.9 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; 3.86 A increased from 3.43 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 3.6-3.7 3.6=100 HG3 GLU 113 - HA GLU 81 far 0 100 0 - 5.8-12.1 HB2 MET 83 - HA GLU 81 far 0 100 0 - 6.3-7.2 HG3 GLU 81 - HA GLU 381 far 0 100 0 - 6.8-24.0 HG3 GLU 113 - HA GLU 381 far 0 100 0 - 8.1-15.6 HG3 GLU 41 - HA GLU 381 far 0 68 0 - 8.8-30.2 Violated in 0 structures by 0.00 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 4 assignments used, quality = 0.45: HB2 PHE 92 + HA LEU 89 OK 45 56 100 81 2.2-2.9 4.1/2935=37, 2.5/3192=33...(6) HA CYS 69 - HA GLN 71 far 0 56 0 - 6.2-6.7 HD3 ARG 108 - HA LEU 89 far 0 62 0 - 8.1-13.7 HD3 ARG 108 - HA GLN 82 far 0 83 0 - 9.9-15.5 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 4 assignments used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 2.4-3.4 325=98, 326/1.8=83...(6) HA GLU 114 - HG3 GLU 85 far 0 93 0 - 7.3-9.2 HA ALA 63 - HG3 GLU 385 far 0 63 0 - 7.3-16.7 HA ALA 63 - HG3 GLU 85 far 0 63 0 - 7.6-12.8 Violated in 0 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.0-2.7 326=100, 325/1.8=73...(5) HA GLU 85 - HG2 GLU 81 far 0 65 0 - 6.1-9.1 HA ALA 63 - HG2 GLU 385 far 0 63 0 - 6.5-16.8 HA ALA 42 - HG2 GLU 381 far 0 56 0 - 6.7-31.1 HA ALA 63 - HG2 GLU 85 far 0 63 0 - 7.2-11.5 HA GLU 114 - HG2 GLU 85 far 0 93 0 - 8.7-10.2 HA ALA 63 - HG2 GLU 381 far 0 34 0 - 9.3-22.5 HA ALA 42 - HG2 GLU 385 far 0 93 0 - 9.3-27.9 HA ALA 43 - HG2 GLU 385 far 0 68 0 - 9.4-23.3 HA GLU 85 - HG2 GLU 381 far 0 65 0 - 9.8-20.9 Violated in 0 structures by 0.00 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 2 assignments used, quality = 0.00: HD2 ARG 44 - HG2 GLN 91 far 0 65 0 - 8.4-10.9 HD2 ARG 70 - HG2 GLN 391 far 0 87 0 - 9.8-23.1 Violated in 20 structures by 4.37 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 9 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 3.5-3.8 3.6=100 HA PHE 92 + HG2 GLN 91 OK 63 76 95 87 3.0-4.9 3230/8284=55...(4) HA PRO 112 - HG2 GLN 91 far 0 97 0 - 6.8-9.7 HA PRO 112 - HG2 GLN 391 far 0 97 0 - 7.2-16.9 HA GLN 59 - HG2 GLN 391 far 0 93 0 - 7.2-11.8 HB3 SER 111 - HG2 GLN 391 far 0 73 0 - 7.7-20.1 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.9-9.5 HA GLN 59 - HG2 GLN 91 far 0 93 0 - 7.9-11.4 HA GLN 91 - HG2 GLN 391 far 0 100 0 - 9.5-21.9 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 2 assignments used, quality = 0.00: HB2 HIS 51 - HG3 GLN 91 far 0 100 0 - 8.0-10.4 HB2 HIS 51 - HG3 GLN 391 far 0 100 0 - 9.8-24.7 Violated in 20 structures by 3.60 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.2-3.9 3.6=100 HA PHE 92 + HG3 GLN 91 OK 44 76 68 85 3.2-6.1 3230/3215=49...(4) HA PRO 112 - HG3 GLN 91 far 2 97 3 - 5.3-10.3 HA PRO 112 - HG3 GLN 391 far 0 97 0 - 6.4-18.6 HA GLN 59 - HG3 GLN 391 far 0 93 0 - 6.7-13.5 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.2-7.8 HB3 SER 111 - HG3 GLN 391 far 0 73 0 - 9.0-21.5 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 9.3-12.9 HB3 SER 111 - HG3 GLN 91 far 0 73 0 - 9.5-14.0 HA PHE 92 - HG3 GLN 391 far 0 76 0 - 9.7-18.8 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 CYS 49 - HA GLN 91 far 0 99 0 - 7.5-10.6 HB3 HIS 51 - HA GLN 91 far 0 90 0 - 8.4-10.1 Violated in 20 structures by 2.34 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; 3.55 A increased from 3.34 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 99 + QG GLU 99 OK 100 100 100 100 2.5-3.4 3.4=100 HA PRO 98 - QG GLU 99 far 0 97 0 - 4.4-6.5 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 6.1-11.0 HA PHE 50 - HG3 GLU 360 far 0 85 0 - 7.1-18.3 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.3-8.2 HA PRO 98 - QG GLU 399 far 0 97 0 - 8.2-20.7 HA GLU 99 - QG GLU 399 far 0 100 0 - 9.5-20.4 HD2 PRO 112 - HG3 GLU 360 far 0 73 0 - 9.9-19.4 Violated in 0 structures by 0.00 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 120 - HA GLN 401 far 2 78 3 - 4.7-21.3 HB2 ASP 120 - HA GLN 101 far 0 78 0 - 8.8-10.9 QD ARG 48 - HA GLN 101 far 0 92 0 - 9.9-14.4 Violated in 19 structures by 3.41 A. 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 20 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.2-2.7 460=100, 3.0/1215=46...(11) QA GLY 106 - QG GLN 105 far 2 78 3 - 3.1-5.2 QA GLY 121 - QG GLN 405 far 0 100 0 - 4.1-23.9 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 5.3-6.9 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 5.7-10.9 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 6.4-8.1 QA GLY 121 - HG2 GLN 401 far 0 68 0 - 6.5-22.8 HA GLN 59 - HG2 GLN 401 far 0 53 0 - 6.5-18.2 HA PRO 112 - HG2 GLN 401 far 0 66 0 - 6.5-21.5 HA GLN 91 - QG GLN 105 far 0 100 0 - 6.6-8.6 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 6.8-8.0 HA PRO 112 - QG GLN 105 far 0 99 0 - 7.1-12.0 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 7.8-9.7 HB3 SER 111 - QG GLN 405 far 0 83 0 - 7.8-26.5 HA PRO 112 - QG GLN 405 far 0 99 0 - 8.0-22.7 HA GLN 59 - HG2 GLN 101 far 0 53 0 - 8.2-12.6 HA PHE 92 - QG GLN 105 far 0 85 0 - 8.5-10.5 QA GLY 127 - QG GLN 105 far 0 99 0 - 8.7-20.5 HB3 SER 111 - HG2 GLN 401 far 0 50 0 - 9.3-26.2 QA GLY 127 - QG GLN 405 far 0 99 0 - 9.5-29.7 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 4 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-3.4 3.4=100 HA ARG 108 - QG GLN 107 far 0 96 0 - 4.1-5.7 HA LEU 122 - QG GLN 107 far 0 89 0 - 6.8-10.0 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.4-12.0 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 16 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.1-3.9 492=99, 1431/1.8=82...(16) HA3 GLY 94 - HG2 GLU 413 far 5 97 5 - 2.2-19.7 HA LEU 62 - HG2 GLU 413 far 4 89 5 - 3.3-12.2 HA LEU 62 - HG2 GLU 113 far 2 89 3 - 4.2-10.4 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 4.4-15.9 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 4.4-12.9 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 4.6-8.2 HD3 PRO 112 - HG2 GLU 413 far 0 99 0 - 6.3-12.2 HA GLU 113 - HG2 GLU 413 far 0 100 0 - 7.3-14.1 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 8.1-11.4 HA2 GLY 110 - HG2 GLU 413 far 0 81 0 - 9.1-19.2 HA LYS 80 - HG2 GLU 113 far 0 99 0 - 9.2-15.6 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 9.2-13.8 HD2 PRO 97 - HG2 GLU 413 far 0 83 0 - 9.5-21.0 HA LYS 80 - HG2 GLU 413 far 0 99 0 - 9.7-19.9 HA VAL 104 - HG2 GLU 413 far 0 100 0 - 9.9-22.0 Violated in 3 structures by 0.01 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 1 out of 16 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.1-3.1 491=98, 1429/1.8=62...(15) HA3 GLY 94 - HG3 GLU 413 far 5 97 5 - 2.8-18.7 HA LEU 62 - HG3 GLU 113 far 2 89 3 - 3.9-10.2 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 4.5-8.2 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 4.6-11.6 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 4.7-13.0 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 5.4-15.3 HD3 PRO 112 - HG3 GLU 413 far 0 99 0 - 6.0-13.1 HA GLU 113 - HG3 GLU 413 far 0 100 0 - 6.8-13.9 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 7.7-11.6 HA2 GLY 110 - HG3 GLU 413 far 0 81 0 - 8.4-20.1 HA LYS 80 - HG3 GLU 113 far 0 99 0 - 8.9-16.3 HD2 PRO 97 - HG3 GLU 413 far 0 83 0 - 9.0-20.3 HD3 PRO 58 - HG3 GLU 113 far 0 89 0 - 9.4-13.8 HA VAL 104 - HG3 GLU 413 far 0 100 0 - 9.6-21.7 HA LYS 80 - HG3 GLU 413 far 0 99 0 - 9.9-19.2 Violated in 0 structures by 0.00 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 24 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HA3 GLY 94 - HB3 GLU 413 far 5 97 5 - 3.5-20.5 HA LEU 62 - HB3 GLU 413 far 2 89 3 - 3.7-13.1 HA2 GLY 110 - HB3 GLU 81 far 0 32 0 - 4.6-10.6 HA ARG 66 - HB3 GLU 413 far 0 100 0 - 4.9-17.3 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.5-6.6 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 5.8-10.6 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 6.1-7.4 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 6.6-12.7 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 6.7-8.7 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 7.9-10.6 HD3 PRO 112 - HB3 GLU 413 far 0 99 0 - 7.9-14.0 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 8.0-8.8 HA VAL 104 - HB3 GLU 413 far 0 100 0 - 8.1-24.0 HA LYS 80 - HB3 GLU 381 far 0 45 0 - 8.2-19.9 HD2 PRO 97 - HB3 GLU 413 far 0 83 0 - 8.3-21.9 HA2 GLY 110 - HB3 GLU 413 far 0 81 0 - 8.7-21.1 HD3 PRO 58 - HB3 GLU 113 far 0 89 0 - 8.7-13.5 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 9.0-10.4 HA ARG 66 - HB3 GLU 381 far 0 47 0 - 9.1-16.5 HA GLU 113 - HB3 GLU 413 far 0 100 0 - 9.1-13.9 HA3 GLY 94 - HB3 GLU 381 far 0 43 0 - 9.2-28.6 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 9.7-12.2 HD3 PRO 112 - HB3 GLU 381 far 0 45 0 - 9.8-18.4 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; 4.09 A increased from 3.44 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.2-4.1 4.0=100 HA ALA 63 - HG2 GLU 414 far 0 93 0 - 6.2-19.5 HA GLU 85 - HG2 GLU 114 far 0 93 0 - 7.7-10.7 HA ALA 63 - HG2 GLU 114 far 0 93 0 - 8.9-18.2 HA LEU 68 - HG2 GLU 414 far 0 83 0 - 9.4-27.4 Violated in 1 structures by 0.00 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.70 A increased from 3.48 A): 1 out of 11 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.4-4.0 502=100, 504/1.8=67...(9) HD2 PRO 58 - QG GLU 54 far 7 99 8 - 3.6-8.4 HD2 PRO 58 - QG GLU 354 far 0 99 0 - 5.0-15.1 HA ALA 63 - HG3 GLU 414 far 0 93 0 - 5.5-19.5 HA LEU 96 - QG GLU 54 far 0 79 0 - 5.5-8.3 HA TYR 52 - QG GLU 54 far 0 92 0 - 6.2-8.8 HA TYR 52 - QG GLU 354 far 0 92 0 - 6.8-10.9 HA LEU 96 - QG GLU 354 far 0 79 0 - 7.1-13.0 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 7.4-10.8 HA LEU 68 - HG3 GLU 414 far 0 83 0 - 8.0-26.7 HA ALA 63 - HG3 GLU 114 far 0 93 0 - 9.6-17.4 Violated in 4 structures by 0.05 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 5 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.3 3.3=100 QG GLU 125 - HA GLU 425 far 0 100 0 - 5.3-31.1 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.5-5.6 HG2 PRO 97 - HA GLU 125 far 0 83 0 - 8.8-16.2 QB GLN 107 - HA GLU 125 far 0 100 0 - 9.5-15.4 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 6 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 103 - HA GLU 125 far 2 85 3 - 4.3-12.9 HG LEU 122 - HA GLU 125 far 0 100 0 - 5.4-11.3 HB3 GLU 125 - HA GLU 425 far 0 100 0 - 8.0-33.0 HB3 GLN 101 - HA GLU 425 far 0 92 0 - 9.4-27.1 HB3 GLN 101 - HA GLU 125 far 0 92 0 - 9.9-18.5 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 6 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 3.8-4.1 2.2/4082=100...(4) QB GLU 99 - HA GLU 125 far 14 95 15 - 4.6-13.3 QB GLU 99 - HA GLU 425 far 0 95 0 - 6.3-24.5 HB2 GLU 125 - HA GLU 425 far 0 100 0 - 8.1-34.3 QG PRO 126 - HA GLU 425 far 0 98 0 - 9.7-34.4 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 8 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 GLN 401 far 0 51 0 - 4.9-20.1 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 5.9-12.5 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 6.2-8.2 HA PRO 58 - HB2 GLN 401 far 0 62 0 - 8.0-16.8 HA GLU 125 - HB2 GLU 425 far 0 100 0 - 8.1-34.3 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 9.6-11.4 HA ASP 120 - HB2 GLU 425 far 0 68 0 - 9.7-27.9 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 4 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.3 3.3=100 HA ASP 120 - QG GLU 125 far 3 68 5 - 4.4-11.6 HA GLU 125 - QG GLU 425 far 0 100 0 - 5.3-31.1 HA ASP 120 - QG GLU 425 far 0 68 0 - 8.3-25.9 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 10 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.4 3.0=100 HA THR 56 - HB3 GLU 353 far 6 83 8 - 1.7-14.0 HA2 GLY 57 - HB3 GLU 353 far 0 71 0 - 4.5-11.7 HA THR 56 - HB3 GLU 53 far 0 83 0 - 4.7-7.0 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 4.9-9.5 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 5.3-13.7 HA GLU 60 - HB3 GLU 353 far 0 97 0 - 5.8-17.7 HA GLU 53 - HB3 GLU 353 far 0 100 0 - 7.5-14.0 HA ALA 117 - HB3 GLU 53 far 0 99 0 - 9.4-18.9 HA ALA 117 - HB3 GLU 353 far 0 99 0 - 9.8-19.8 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 11 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLU 67 + QB ARG 70 OK 48 64 100 74 2.3-3.3 2593/3.2=26, 2596/2.5=22...(7) HA THR 56 - HB2 GLU 353 far 2 83 3 - 2.3-12.9 HA THR 56 - HB2 GLU 53 far 0 83 0 - 4.1-6.1 HA2 GLY 57 - HB2 GLU 353 far 0 71 0 - 4.8-11.7 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 5.4-8.1 HA GLU 53 - HB2 GLU 353 far 0 100 0 - 6.3-12.6 HA GLU 60 - HB2 GLU 353 far 0 97 0 - 6.4-16.5 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 6.8-12.7 HA ALA 117 - HB2 GLU 353 far 0 99 0 - 8.9-19.7 HA GLU 60 - QB ARG 370 far 0 82 0 - 9.5-17.6 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 9 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.4 3.0=100 HB ILE 100 - HA ALA 417 far 0 70 0 - 7.0-22.7 HB ILE 100 - HA GLU 53 far 0 73 0 - 7.2-10.4 HB3 GLU 53 - HA GLU 353 far 0 100 0 - 7.5-14.0 HB3 ARG 124 - HA GLU 353 far 0 99 0 - 7.7-22.0 HB ILE 100 - HA ALA 117 far 0 70 0 - 7.8-10.0 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 9.1-14.0 HB3 GLU 53 - HA ALA 117 far 0 99 0 - 9.4-18.9 HB3 GLU 53 - HA ALA 417 far 0 99 0 - 9.8-19.8 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 98 1.9-2.1 1521=95, 1497/3.0=24...(7) 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 2.0-3.6 1530=83, 1521/3.0=82...(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 2.2-3.0 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 1 assignment used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 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 - 8.7-11.7 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 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.10 A increased from 4.80 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.2 2.0/1476=96, 1498/1.8=89...(8) HB2 GLU 41 - HB3 ASP 37 far 2 81 3 - 4.6-11.9 HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 5.7-6.8 Violated in 4 structures by 0.03 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 2 95 3 - 2.1-11.1 Violated in 19 structures by 2.99 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 4.25 A increased from 3.58 A): 1 out of 8 assignments used, quality = 0.97: HA ALA 117 + HB3 ASP 120 OK 97 97 100 99 2.1-4.4 1492/1.8=90, 3899=58...(6) HA GLU 60 - HB3 ASP 420 far 15 99 15 - 4.5-17.6 HA2 GLY 57 - HB3 ASP 120 far 2 76 3 - 3.3-9.3 HA THR 56 - HB3 ASP 420 lone 0 78 43 1 1.8-18.1 HA2 GLY 57 - HB3 ASP 420 far 0 76 0 - 5.2-18.4 HA GLU 53 - HB3 ASP 420 far 0 100 0 - 6.5-18.2 HA THR 56 - HB3 ASP 120 far 0 78 0 - 6.6-13.9 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 8.6-13.5 Violated in 3 structures by 0.02 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 1 out of 9 assignments used, quality = 0.21: HG2 PRO 58 + HB3 ASP 120 OK 21 96 28 82 3.6-5.7 1489/1.8=74...(3) HB VAL 119 - HB3 ASP 120 far 2 81 3 - 4.5-7.1 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 7.0-12.5 QG GLU 54 - HB3 ASP 420 far 0 92 0 - 7.3-19.7 HB VAL 119 - HB3 ASP 420 far 0 81 0 - 7.6-22.2 HG3 GLU 113 - HB3 ASP 120 far 0 71 0 - 8.3-13.1 HG3 GLU 67 - HB3 ASP 420 far 0 100 0 - 8.4-26.9 HG2 PRO 58 - HB3 ASP 420 far 0 96 0 - 9.5-20.8 HG3 GLU 114 - HB3 ASP 120 far 0 81 0 - 9.5-12.3 Violated in 18 structures by 1.29 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 5.40 A increased from 4.32 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 117 + HB3 ASP 120 OK 100 100 100 100 3.8-5.4 2.1/1485=96, 1490/1.8=90...(7) HB2 LEU 96 - HB3 ASP 420 far 3 68 5 - 4.4-20.4 HB2 LEU 96 - HB3 ASP 120 far 0 68 0 - 8.9-11.0 HB3 LEU 68 - HB3 ASP 420 far 0 100 0 - 9.1-25.4 Violated in 1 structures by 0.00 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.92: QG2 VAL 119 + HB3 ASP 120 OK 92 96 98 99 2.7-4.7 1491/1.8=76, 806/1494=74...(5) QD2 LEU 68 - HB3 ASP 420 far 0 100 0 - 5.7-22.2 QG2 VAL 119 - HB3 ASP 420 far 0 96 0 - 7.0-17.6 HG LEU 65 - HB3 ASP 420 far 0 99 0 - 8.4-19.3 Violated in 1 structures by 0.00 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 1 out of 11 assignments used, quality = 0.35: HG2 PRO 58 + HB2 ASP 120 OK 35 99 43 83 2.0-6.3 1486/1.8=75...(3) HG2 PRO 97 - HB2 ASP 420 far 6 57 10 - 3.0-20.6 HB VAL 119 - HB2 ASP 120 far 5 90 5 - 4.4-6.3 HB2 GLN 64 - HB2 ASP 420 far 0 60 0 - 5.8-19.6 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 6.5-13.9 QG GLU 54 - HB2 ASP 420 far 0 97 0 - 7.3-18.3 HG3 GLU 113 - HB2 ASP 120 far 0 57 0 - 7.6-12.7 HG3 GLU 67 - HB2 ASP 420 far 0 100 0 - 7.8-25.7 HB VAL 119 - HB2 ASP 420 far 0 90 0 - 8.0-20.6 HG3 GLU 114 - HB2 ASP 120 far 0 90 0 - 8.9-12.4 HG2 PRO 97 - HB2 ASP 120 far 0 57 0 - 9.2-12.6 Violated in 15 structures by 1.06 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.95 A increased from 4.40 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 117 + HB2 ASP 120 OK 100 100 100 100 3.5-5.1 2.1/3900=98, 1487/1.8=70...(6) HB2 LEU 96 - HB2 ASP 420 far 3 68 5 - 5.2-19.0 HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 8.2-10.3 HB3 LEU 68 - HB2 ASP 420 far 0 100 0 - 9.4-23.9 Violated in 5 structures by 0.04 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.95: QG2 VAL 119 + HB2 ASP 120 OK 95 96 100 100 2.6-4.8 1488/1.8=83, 3957=82...(6) QD2 LEU 68 - HB2 ASP 420 far 0 100 0 - 5.8-21.0 QG2 VAL 119 - HB2 ASP 420 far 0 96 0 - 7.0-16.2 HG LEU 65 - HB2 ASP 420 far 0 99 0 - 8.7-17.8 Violated in 1 structures by 0.00 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.97: HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 2.2-3.7 3900=97, 3899/1.8=58...(7) HA THR 56 - HB2 ASP 420 poor 18 78 23 - 1.9-16.7 HA GLU 60 - HB2 ASP 420 far 12 99 13 - 3.4-15.9 HA2 GLY 57 - HB2 ASP 120 far 2 76 3 - 4.0-10.2 HA2 GLY 57 - HB2 ASP 420 far 0 76 0 - 5.9-17.6 HA GLU 53 - HB2 ASP 420 far 0 100 0 - 7.6-16.9 HA THR 56 - HB2 ASP 120 far 0 78 0 - 8.2-14.8 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 8.3-14.6 HA GLU 53 - HB2 ASP 120 far 0 100 0 - 9.6-15.7 Violated in 4 structures by 0.05 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 4.29 A increased from 3.82 A): 1 out of 5 assignments used, quality = 0.99: H GLY 121 + HB3 ASP 120 OK 99 100 100 99 2.4-4.3 4.3=99 H VAL 104 - HB3 ASP 420 far 0 100 0 - 6.4-25.4 H GLY 128 - HB3 ASP 120 far 0 60 0 - 6.8-18.8 H ALA 115 - HB3 ASP 120 far 0 78 0 - 8.4-10.8 H VAL 104 - HB3 ASP 120 far 0 100 0 - 9.4-11.3 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 4 assignments used, quality = 0.94: H ASP 120 + HB3 ASP 120 OK 94 99 100 95 2.2-3.2 804/1.8=73, 4.1=50...(6) H ALA 55 - HB3 ASP 420 far 0 100 0 - 5.1-20.0 H ALA 55 - HB3 ASP 120 far 0 100 0 - 9.3-14.5 H ARG 48 - HB3 ASP 420 far 0 63 0 - 9.8-23.8 Violated in 4 structures by 0.03 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.97: H GLY 121 + HB2 ASP 120 OK 97 100 100 97 2.7-4.1 4.3=71, 1493/1.8=62...(4) H VAL 104 - HB2 ASP 420 far 0 100 0 - 7.0-23.8 H GLY 128 - HB2 ASP 120 far 0 60 0 - 8.0-18.4 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.5-9.9 H VAL 104 - HB2 ASP 120 far 0 100 0 - 8.8-10.8 Violated in 2 structures by 0.02 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.93: H ASP 120 + HB2 ASP 120 OK 93 96 100 97 2.1-2.6 1494/1.8=73, 804=65...(6) H ALA 55 - HB2 ASP 420 far 0 100 0 - 5.3-18.6 H ALA 55 - HB2 ASP 120 far 0 100 0 - 9.2-15.0 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 1.9-3.0 1529=81, 1475/3.0=81...(7) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.71 A increased from 4.43 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.6-4.5 2.0/1497=93, 1483/1.8=70...(8) HB3 PRO 38 - HB2 ASP 37 far 10 99 10 - 5.2-5.9 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 6.2-10.2 Violated in 0 structures by 0.00 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; 3.73 A increased from 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 3.4-3.7 3.7=100 Violated in 2 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 5.50 A increased from 4.77 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.8-4.9 2.3/1556=100...(12) HB2 PRO 38 + HA2 GLY 39 OK 96 96 100 100 5.7-5.9 1.8/1503=96...(8) Violated in 0 structures by 0.00 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.94: HB3 PRO 38 + HA2 GLY 39 OK 94 100 100 94 4.2-4.7 ~640=41, ~1534=35...(8) HB2 GLU 41 - HA2 GLY 39 far 2 68 3 - 5.1-5.9 Violated in 2 structures by 0.00 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.91: QB ALA 42 + HA2 GLY 39 OK 91 100 100 91 3.2-3.9 1510/1.8=65, 646/3.0=57...(5) Violated in 4 structures by 0.02 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 2.1-2.3 3.7=86, 1.8/1506=71...(11) 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 1.9-2.3 1554=98, 1.8/1557=74...(10) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-4.5 2.9/1505=91, 2.9/1506=91...(10) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.1-4.3 2.3/1505=95, 2.3/1506=95...(10) HB2 PRO 38 - HA3 GLY 39 far 0 100 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.70: HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.3-4.4 2.3/1505=89, 2.3/1506=89...(10) HB3 PRO 38 + HA3 GLY 39 OK 24 100 25 97 4.8-5.4 1503/1.8=74, ~640=38...(8) HB2 GLU 41 - HA3 GLY 39 far 0 57 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.88 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 42 + HA3 GLY 39 OK 97 100 100 97 4.2-4.9 1504/1.8=90, 646/3.0=69, ~580=18 Violated in 1 structures by 0.01 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.47 A increased from 5.15 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 5.0-5.3 2.9/1556=99, 1507/1.8=91...(13) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 6.4-7.9 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 9.9-10.5 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 2.3-2.5 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 2.3-3.0 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 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.73 A increased from 4.45 A): 1 out of 1 assignment used, quality = 0.94: QB ALA 42 + HB2 PRO 38 OK 94 99 100 95 2.4-4.5 1526/2.2=86, 646/4.0=55 Violated in 0 structures by 0.00 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 - 8.7-10.9 Violated in 20 structures by 6.00 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 2 out of 10 assignments used, quality = 0.98: 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 23 87 30 89 2.9-4.6 ~1129=24, ~3811=23...(13) HA GLN 59 - HB2 PRO 112 far 0 70 0 - 4.3-6.5 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 5.6-7.7 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 5.8-10.3 HA LEU 89 - HB2 PRO 412 far 0 87 0 - 6.4-13.0 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 6.6-8.8 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.2-8.2 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 9.0-12.7 HA ALA 116 - HB2 PRO 412 far 0 78 0 - 9.8-12.9 Violated in 0 structures by 0.00 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 1.9-2.1 1475=100, 3.0/1497=25...(7) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QG PRO 38 OK 100 100 100 100 3.8-4.0 1521/2.0=100, ~1497=43...(7) Violated in 0 structures by 0.00 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 368 far 0 98 0 - 4.7-28.9 HA CYS 49 - HG LEU 68 far 0 98 0 - 6.7-11.0 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 5 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 9 90 10 - 2.3-5.2 HA GLN 59 - HG LEU 368 far 0 74 0 - 6.0-15.8 HA ALA 116 - HG LEU 368 far 0 97 0 - 8.4-20.0 HA ALA 115 - HG LEU 368 far 0 99 0 - 9.9-23.0 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 7 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 8 79 10 - 2.7-6.2 HG3 GLU 67 - HG LEU 68 far 2 97 3 - 2.8-6.0 HG3 GLU 114 - HG LEU 368 far 0 97 0 - 6.8-25.0 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.4-7.8 HG2 PRO 58 - HG LEU 368 far 0 99 0 - 8.3-20.7 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 4.11 A increased from 3.87 A): 1 out of 3 assignments used, quality = 0.74: QB ALA 42 + QG PRO 38 OK 74 100 100 74 3.2-4.0 1517/2.2=56, 646/4.8=35 QB ALA 42 - HG LEU 68 far 0 99 0 - 7.3-9.5 Violated in 2 structures by 0.02 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 13 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100 QB ALA 117 - HG LEU 368 far 0 99 0 - 4.7-20.0 QB ALA 63 - HG LEU 68 far 0 71 0 - 5.5-9.3 QB ALA 63 - HG LEU 368 far 0 71 0 - 7.0-16.8 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 7.4-10.8 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 7.6-11.2 QB ALA 117 - QG PRO 338 far 0 100 0 - 8.2-26.4 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 8.8-11.9 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.9-10.7 HG3 ARG 70 - HG LEU 368 far 0 99 0 - 9.8-25.5 HB2 ARG 44 - HG LEU 368 far 0 74 0 - 9.9-31.7 HB3 LYS 80 - HG LEU 368 far 0 64 0 - 9.9-24.8 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 1 out of 16 assignments used, quality = 0.30: QB ALA 43 + HG LEU 68 OK 30 99 38 81 3.4-5.4 1633/2.1=68, ~1582=33...(4) QB ALA 43 - QG PRO 38 far 5 100 5 - 4.2-5.5 QG ARG 66 - HG LEU 68 far 0 79 0 - 5.0-8.7 QG ARG 48 - HG LEU 68 far 0 98 0 - 5.5-9.9 HG LEU 45 - HG LEU 68 far 0 99 0 - 5.8-13.8 QG ARG 74 - QG PRO 38 far 0 68 0 - 5.8-8.9 QG ARG 48 - HG LEU 368 far 0 98 0 - 6.0-25.5 QG ARG 66 - HG LEU 368 far 0 79 0 - 6.5-17.6 HG LEU 45 - HG LEU 368 far 0 99 0 - 6.7-34.5 HG LEU 45 - QG PRO 38 far 0 100 0 - 7.9-11.6 QB ALA 95 - HG LEU 68 far 0 99 0 - 8.1-11.0 QB ALA 95 - HG LEU 368 far 0 99 0 - 9.4-17.1 QG ARG 74 - HG LEU 68 far 0 66 0 - 9.5-10.5 HG LEU 45 - QG PRO 338 far 0 100 0 - 9.6-39.2 HG2 LYS 80 - QG PRO 338 far 0 97 0 - 9.7-28.6 Violated in 17 structures by 0.92 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 1.9-3.0 1497=100, 3.0/1475=88...(7) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 7.5-9.3 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 1 assignment used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 2.0-3.6 1476=91, 3.0/1475=87...(7) 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 - 7.6-8.3 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 2 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 - 7.1-10.0 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 2.3-2.5 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 = 0.99: H GLY 39 + QD PRO 38 OK 99 100 100 99 2.6-2.8 640=81, 645/2.0=57...(9) 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 5 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 0 60 0 - 5.1-6.1 QB PRO 75 - QB PRO 40 far 0 76 0 - 9.2-9.9 QB PRO 75 - QB PRO 340 far 0 76 0 - 9.3-23.4 QB GLU 67 - QB PRO 340 far 0 97 0 - 9.8-23.7 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 1 out of 7 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 far 10 81 13 - 3.6-5.7 HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 4.9-6.1 HG2 GLN 64 - HG2 PRO 358 far 0 93 0 - 5.8-15.7 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 7.7-9.0 HG2 GLN 64 - HG2 PRO 58 far 0 93 0 - 8.6-12.6 HB3 ASP 120 - HG2 PRO 358 far 0 81 0 - 9.5-20.8 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 4 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 - HG3 PRO 398 far 4 49 8 - 3.1-25.3 HB3 TRP 72 - HG3 PRO 40 far 0 73 0 - 5.2-6.5 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 8.6-10.0 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 12 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 119 - HG3 PRO 398 far 0 68 0 - 5.6-24.8 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.0-6.5 HG3 GLU 114 - HG3 PRO 398 far 0 68 0 - 6.9-32.2 QG GLU 54 - HG3 PRO 398 far 0 65 0 - 7.0-18.4 HG2 PRO 58 - HG3 PRO 398 far 0 63 0 - 7.1-23.0 HG2 PRO 97 - HG3 PRO 398 far 0 59 0 - 7.3-21.2 QB GLN 107 - HG3 PRO 398 far 0 35 0 - 8.0-30.1 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 8.1-12.0 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 8.8-11.8 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 9.2-10.4 HB VAL 119 - HG3 PRO 98 far 0 68 0 - 9.9-14.2 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 5 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 - HG2 PRO 358 far 0 90 0 - 4.6-20.7 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 6.0-9.0 HA GLU 54 - HG2 PRO 358 far 0 83 0 - 7.1-16.4 QA GLY 128 - HG2 PRO 58 far 0 94 0 - 9.8-20.3 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 2.3-2.3 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 8 assignments used, quality = 1.00: HD2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 57 57 100 100 2.7-2.7 2.3=100 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 4.8-24.7 HD2 PRO 126 - HG3 PRO 398 far 0 35 0 - 6.4-28.5 HD2 PRO 126 - HG3 PRO 98 far 0 35 0 - 8.0-22.5 HA GLU 54 - HG3 PRO 398 far 0 51 0 - 8.3-19.3 HA GLU 54 - HG3 PRO 98 far 0 51 0 - 8.9-11.6 QA GLY 128 - HG3 PRO 398 far 0 61 0 - 9.8-30.3 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 4.23 A increased from 3.76 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 4.0-4.0 3.8=100 HA HIS 51 - HG3 PRO 98 far 0 44 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HA HIS 51 - HG2 PRO 358 far 0 61 0 - 8.8-13.3 HA HIS 51 - HG2 PRO 58 far 0 61 0 - 9.1-13.1 Violated in 0 structures by 0.00 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; 5.17 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.44: HB2 ASP 37 + HD3 PRO 40 OK 44 76 100 57 4.4-4.9 642/641=57 HB3 TRP 72 - HD3 PRO 40 far 2 99 3 - 5.8-7.1 Violated in 0 structures by 0.00 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 - 6.7-8.3 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 9.8-13.1 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 4 assignments used, quality = 0.00: HB3 TRP 72 - HD2 PRO 40 far 0 99 0 - 5.4-7.0 HB2 ASP 37 - HD2 PRO 40 far 0 76 0 - 5.5-6.0 QB TYR 52 - HD3 PRO 98 far 0 87 0 - 8.3-9.4 QB TYR 52 - HD3 PRO 398 far 0 87 0 - 9.4-14.9 Violated in 20 structures by 1.18 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 3 out of 19 assignments used, quality = 0.97: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-2.3 2.3=100 HG2 PRO 97 + HD3 PRO 98 OK 25 97 60 43 3.5-4.0 2.3/3398=17, 2.3/3399=16...(5) QG GLU 125 + HD2 PRO 126 OK 24 48 70 71 2.0-4.8 4.5=36, 3.3/4083=27...(5) HG2 PRO 58 - HD3 PRO 398 far 0 80 0 - 4.6-20.7 QG GLU 54 - HD3 PRO 398 far 0 85 0 - 5.1-16.4 HB VAL 119 - HD3 PRO 398 far 0 93 0 - 5.5-22.3 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 5.7-17.8 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 6.1-9.8 QG GLU 125 - HD2 PRO 426 far 0 48 0 - 6.4-32.4 HG2 PRO 97 - HD3 PRO 398 far 0 97 0 - 6.4-18.8 HG3 GLU 114 - HD3 PRO 398 far 0 93 0 - 7.3-29.8 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 7.9-8.4 QG GLU 125 - HD3 PRO 398 far 0 68 0 - 8.1-22.3 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 8.3-11.9 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 8.7-18.8 HB VAL 119 - HD2 PRO 126 far 0 71 0 - 8.9-14.7 QB GLN 107 - HD3 PRO 398 far 0 80 0 - 9.2-27.9 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 9.2-16.8 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 9.9-14.2 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 1.9-2.3 1506=99, 1557/1.8=74...(10) Violated in 0 structures by 0.00 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.77 A increased from 3.55 A): 1 out of 3 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 3.4-3.7 3.7=100 HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.1-8.4 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.6-9.5 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 8 assignments used, quality = 0.99: HA2 GLY 39 + HD2 PRO 40 OK 99 100 100 99 2.8-3.0 3.7=66, 1.8/1557=63...(12) HD2 PRO 58 - HD3 PRO 398 far 0 66 0 - 5.3-18.7 HA GLU 114 - HD3 PRO 398 far 0 75 0 - 5.4-28.2 HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.5-6.6 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 7.2-7.5 HA LEU 96 - HD3 PRO 398 far 0 97 0 - 7.7-18.1 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.7-9.4 HD2 PRO 58 - HD3 PRO 98 far 0 66 0 - 9.6-11.9 Violated in 7 structures by 0.04 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 7 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.1-2.3 3.7=82, 1.8/1556=79...(11) HA ALA 117 - HD3 PRO 398 far 7 71 10 - 2.2-24.7 HA LEU 118 - HD3 PRO 398 far 0 63 0 - 5.2-27.1 HA GLU 53 - HD3 PRO 98 far 0 87 0 - 5.3-7.8 HA2 GLY 57 - HD3 PRO 398 far 0 93 0 - 7.4-16.8 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 8.6-16.9 HA GLU 53 - HD3 PRO 398 far 0 87 0 - 9.5-16.9 Violated in 0 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 = 0.90: H GLU 41 + HD3 PRO 40 OK 90 92 100 98 2.6-3.8 1560/1.8=79, 1562/2.3=74 H LEU 73 - HD3 PRO 40 far 0 93 0 - 7.9-8.9 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 3.5-4.1 641=98, 3.0/1554=84...(12) 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 10 assignments used, quality = 0.90: H GLU 41 + HD2 PRO 40 OK 90 92 100 98 2.6-2.7 1558/1.8=79, 1562/2.3=74 H GLY 121 - HD3 PRO 398 far 9 91 10 - 2.6-24.5 H ARG 124 - HD2 PRO 126 far 5 48 10 - 3.7-7.3 H ARG 124 - HD3 PRO 398 far 0 68 0 - 5.6-21.6 H GLY 121 - HD2 PRO 126 far 0 68 0 - 6.7-14.5 H LEU 73 - HD2 PRO 40 far 0 93 0 - 7.8-9.3 H VAL 104 - HD2 PRO 126 far 0 68 0 - 8.0-15.9 H ARG 124 - HD3 PRO 98 far 0 68 0 - 8.1-15.2 H VAL 104 - HD3 PRO 398 far 0 91 0 - 8.6-25.7 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.1-10.6 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 3 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.4-4.6 4.8=91, 3.0/1556=89...(11) H GLN 105 - HD3 PRO 98 far 0 94 0 - 9.7-11.4 H GLN 105 - HD2 PRO 126 far 0 72 0 - 9.7-18.7 Violated in 11 structures by 0.16 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.96: H GLU 41 + HG3 PRO 40 OK 96 98 100 98 3.7-4.1 1566/1.8=81, 1558/2.3=70 H GLY 121 - HG3 PRO 398 far 5 66 8 - 1.7-26.7 H LEU 73 - HG3 PRO 40 far 0 83 0 - 6.9-7.7 H ALA 115 - HG3 PRO 398 far 0 41 0 - 8.3-29.5 H VAL 104 - HG3 PRO 398 far 0 66 0 - 8.4-28.1 H VAL 104 - HG3 PRO 98 far 0 66 0 - 9.5-11.7 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 4 assignments used, quality = 0.00: H GLN 101 - HG3 PRO 98 far 0 58 0 - 6.4-7.4 H GLY 127 - HG3 PRO 98 far 0 47 0 - 7.0-24.1 H GLN 101 - HG3 PRO 398 far 0 58 0 - 8.1-24.2 H ALA 116 - HG3 PRO 398 far 0 66 0 - 8.2-27.3 Violated in 20 structures by 2.60 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 - HG2 PRO 358 far 9 92 10 - 4.6-17.4 HE22 GLN 64 - HG2 PRO 58 far 0 92 0 - 9.7-13.3 Violated in 19 structures by 3.76 A. Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 1 out of 7 assignments used, quality = 0.96: H GLU 41 + HG2 PRO 40 OK 96 100 100 96 2.1-2.7 1562/1.8=73, 1558/2.3=60 H GLY 121 - HG2 PRO 58 far 7 99 8 - 4.5-7.8 H ALA 115 - HG2 PRO 58 far 0 83 0 - 7.1-9.9 H LEU 73 - HG2 PRO 40 far 0 68 0 - 7.1-7.7 H VAL 104 - HG2 PRO 58 far 0 99 0 - 7.9-9.5 H GLY 128 - HG2 PRO 58 far 0 66 0 - 9.6-20.5 H VAL 104 - HG2 PRO 358 far 0 99 0 - 9.9-22.1 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 2 assignments used, quality = 0.99: HD1 TRP 72 + QB PRO 40 OK 99 99 100 100 1.7-1.8 51/2.2=88, 221/2.2=83...(10) HZ PHE 47 - QB PRO 40 far 0 100 0 - 10.0-10.8 Violated in 0 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 - 7.9-8.7 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 2 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.4-2.7 3.0=100 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 8.4-11.8 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 3 assignments used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.3-4.2 4.0=100 HB2 SER 79 - HG3 GLU 341 far 0 81 0 - 7.4-35.2 HA SER 79 - HG3 GLU 341 far 0 81 0 - 8.3-35.7 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 3 assignments used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 3.6-4.2 4.0=100 HB2 SER 79 - HG2 GLU 341 far 0 81 0 - 6.2-36.7 HA SER 79 - HG2 GLU 341 far 0 81 0 - 7.6-37.1 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 = 0.98: H ARG 46 + HA ALA 43 OK 94 100 100 94 3.1-3.7 664/1584=64, 127/3.6=43...(6) H ARG 46 + HA ALA 42 OK 66 95 78 90 3.9-4.8 665/1583=56, 669/1581=47...(6) 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 10 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.7-2.9 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 76 83 100 92 3.5-3.6 3.6=73, 698/2.1=59...(5) H ALA 42 - HA ALA 43 far 0 100 0 - 5.1-5.5 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 5.4-9.0 H GLN 82 - HA ALA 342 far 0 63 0 - 7.9-33.0 H GLU 85 - HA ALA 342 far 0 95 0 - 8.7-30.6 HE21 GLN 71 - HA ALA 342 far 0 90 0 - 8.7-35.9 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.9-13.2 H GLU 85 - HA ALA 343 far 0 100 0 - 9.9-26.0 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 = 0.93: H LEU 45 + HA ALA 42 OK 74 79 100 94 3.5-4.1 685/1583=51, 688/1581=49...(8) H LEU 45 + HA ALA 43 OK 72 87 90 92 3.8-4.8 124/3.6=51, 680=42...(6) 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 = 0.90: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.5-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 64 66 100 97 4.2-4.8 121/3.6=64, 579/2.9=58...(8) 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 6 assignments used, quality = 0.94: QD ARG 46 + HA ALA 43 OK 82 84 100 97 2.2-3.5 2.3/1584=76, ~1627=45...(7) QD ARG 46 + HA ALA 42 OK 69 92 98 77 2.7-4.0 1797/2.1=40, 694/3.6=39...(5) HD2 ARG 70 - HA ALA 43 far 0 90 0 - 8.0-11.5 HD2 ARG 70 - HA ALA 342 far 0 97 0 - 8.6-34.2 HB2 PHE 50 - HA ALA 43 far 0 75 0 - 8.6-11.0 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.2-10.1 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 4 assignments used, quality = 0.90: QD1 LEU 45 + HA ALA 42 OK 90 94 100 95 1.9-3.4 1948=77, 3.1/1583=48...(7) QD1 LEU 45 - HA ALA 43 far 7 99 8 - 3.5-6.4 QD1 LEU 45 - HA ALA 343 far 0 99 0 - 8.9-33.9 Violated in 0 structures by 0.00 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.83 A increased from 4.29 A): 1 out of 6 assignments used, quality = 0.98: QD2 LEU 68 + HA ALA 43 OK 98 100 100 98 3.7-4.9 1633/2.1=92, ~1528=65...(4) QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.5-9.0 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 8.8-10.3 HG LEU 65 - HA ALA 43 far 0 99 0 - 8.8-12.0 QD2 LEU 68 - HA ALA 342 far 0 95 0 - 9.9-30.6 Violated in 3 structures by 0.01 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.89 A increased from 3.66 A): 1 out of 11 assignments used, quality = 0.78: HB2 LEU 45 + HA ALA 42 OK 78 95 98 84 2.7-3.9 3.1/1581=62, 685/680=25...(6) QD LYS 80 - HA ALA 342 far 2 77 3 - 2.8-29.3 HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.7-5.9 QD LYS 80 - HA ALA 343 far 0 85 0 - 5.3-25.7 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.1-8.4 QB LEU 84 - HA ALA 342 far 0 95 0 - 6.9-26.8 QB ARG 48 - HA ALA 42 far 0 71 0 - 7.2-9.6 QB LEU 84 - HA ALA 343 far 0 100 0 - 7.6-22.8 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 8.1-12.1 QE MET 83 - HA ALA 342 far 0 87 0 - 8.4-30.8 Violated in 3 structures by 0.05 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.81: QB ARG 46 + HA ALA 43 OK 81 99 100 82 2.1-3.0 1627/2.1=41, 664/1576=26...(6) QB ARG 46 - HA ALA 42 far 0 93 0 - 4.3-5.7 HB3 GLU 81 - HA ALA 342 far 0 93 0 - 6.8-30.0 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 7.7-12.1 HB3 GLU 81 - HA ALA 343 far 0 99 0 - 9.5-25.6 Violated in 0 structures by 0.00 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 5.13 A increased from 4.83 A): 1 out of 7 assignments used, quality = 0.32: HG2 GLU 41 + HA ALA 42 OK 32 66 100 49 3.5-4.9 ~701=48 HB2 PRO 38 - HA ALA 42 poor 19 63 30 - 4.3-7.8 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.1-8.9 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 7.3-9.2 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.4-7.8 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 8.0-11.2 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.53 A increased from 4.27 A): 1 out of 10 assignments used, quality = 0.99: QQG VAL 104 + HA ALA 102 OK 99 100 100 99 3.8-4.5 1219/513=67, 1211/3.0=66...(7) QD1 LEU 122 - HA ALA 102 far 0 100 0 - 6.1-7.9 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.9-9.1 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 7.1-7.8 QG2 ILE 100 - HA ALA 402 far 0 65 0 - 7.6-21.7 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 8.1-8.7 QD1 LEU 122 - HA ALA 402 far 0 100 0 - 8.6-26.1 QD1 ILE 100 - HA ALA 402 far 0 99 0 - 8.9-19.4 QQG VAL 104 - HA ALA 402 far 0 100 0 - 9.1-21.7 QD2 LEU 122 - HA ALA 402 far 0 100 0 - 9.5-26.9 Violated in 2 structures by 0.00 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 7 assignments used, quality = 0.93: QB GLN 105 + HA ALA 102 OK 93 99 98 96 2.2-3.3 2.1/1588=51, 1216/513=43...(10) QB GLU 114 - HA ALA 402 far 0 71 0 - 6.4-28.0 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 6.5-9.5 QG PRO 126 - HA ALA 102 far 0 81 0 - 8.4-19.0 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 8.8-13.2 QG PRO 126 - HA ALA 402 far 0 81 0 - 8.9-30.0 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.76: QG GLN 105 + HA ALA 102 OK 76 76 100 100 2.0-3.8 2.1/1587=86, 4095=71...(11) HG2 GLN 101 - HA ALA 102 far 2 100 3 - 4.6-5.9 HB2 PRO 98 - HA ALA 102 far 2 78 3 - 4.7-7.4 HG2 GLU 114 - HA ALA 402 far 0 95 0 - 8.6-31.9 Violated in 0 structures by 0.00 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 - 8.4-11.4 Violated in 20 structures by 7.00 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 105 + HA ALA 102 OK 99 99 100 100 3.2-4.6 496=99, 2.3/1588=87...(9) Violated in 0 structures by 0.00 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 3.4-3.5 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 5.9-7.1 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 2.7-2.8 3.0=100 H GLY 106 - HA ALA 102 far 2 92 3 - 3.6-5.3 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 3.4-3.9 513=98, 1216/1587=77...(9) Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 5.50 A increased from 4.50 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 2.3-5.6 8215/8145=95...(15) QD2 LEU 62 - QB ALA 361 far 17 100 18 - 5.3-8.2 QD1 LEU 73 - QB ALA 61 far 0 100 0 - 9.6-12.3 Violated in 2 structures by 0.01 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 5.32 A increased from 4.48 A): 2 out of 2 assignments used, quality = 0.94: QD1 LEU 62 + QB ALA 61 OK 87 87 100 100 1.8-5.3 4.4/882=82, 2.1/1595=74...(12) QD1 LEU 62 + QB ALA 361 OK 55 87 75 85 3.7-7.0 8306/171=60, 889/882=23...(8) Violated in 0 structures by 0.00 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 65 + QB ALA 61 OK 93 96 98 100 1.9-4.5 2.1/1598=91, 3.1/8142=72...(11) QD2 LEU 65 - QB ALA 361 far 0 96 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.94: QD1 LEU 65 + QB ALA 61 OK 94 100 95 99 1.6-3.9 2.1/1597=51, 3.1/8142=51...(14) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 5.4-7.5 QD1 LEU 65 - QB ALA 361 far 0 100 0 - 7.2-9.6 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 7.3-10.0 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 9.3-11.1 QD2 LEU 45 - QB ALA 61 far 0 78 0 - 9.4-12.1 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 9.8-11.5 Violated in 1 structures by 0.00 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 5.01 A increased from 4.22 A): 1 out of 7 assignments used, quality = 0.77: HG LEU 65 + QB ALA 61 OK 77 83 93 100 2.4-5.8 2.1/1598=96, 2.1/1597=84...(6) QG2 VAL 119 - QB ALA 61 poor 19 93 20 - 4.6-7.3 QG2 VAL 119 - QB ALA 361 far 0 93 0 - 6.2-9.5 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 7.0-8.5 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 7.8-11.0 HG LEU 65 - QB ALA 361 far 0 83 0 - 8.2-13.5 QD2 LEU 68 - QB ALA 361 far 0 60 0 - 9.0-14.8 Violated in 1 structures by 0.04 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.31: QG2 THR 56 + QB ALA 61 OK 31 93 35 95 2.9-5.2 1768=68, 2236/1607=39...(6) QG2 THR 56 - QB ALA 361 far 5 93 5 - 2.5-8.9 HB3 LEU 62 - QB ALA 61 far 0 89 0 - 4.3-5.4 HG3 GLN 91 - QB ALA 61 far 0 87 0 - 4.5-7.5 HB3 LEU 62 - QB ALA 361 far 0 89 0 - 5.3-10.6 HG3 GLN 91 - QB ALA 361 far 0 87 0 - 7.8-15.2 Violated in 20 structures by 0.76 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 115 - QB ALA 61 far 0 87 0 - 4.3-6.3 QB ALA 55 - QB ALA 361 far 0 97 0 - 6.3-10.7 QB ALA 55 - QB ALA 61 far 0 97 0 - 7.1-9.8 QB ALA 115 - QB ALA 361 far 0 87 0 - 8.1-11.4 QB ALA 102 - QB ALA 61 far 0 76 0 - 9.2-11.0 Violated in 20 structures by 1.93 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 99 1.6-3.6 2.1/244=96, 262/266=71...(5) QB TYR 52 - QB ALA 361 far 10 68 15 - 4.9-8.8 HA ARG 44 - QB ALA 61 far 0 71 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 1 out of 15 assignments used, quality = 0.80: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.5-4.0 2.9/882=84, 2368/1598=51...(14) HA3 GLY 94 - QB ALA 61 far 5 93 5 - 4.8-6.5 HD3 PRO 58 - QB ALA 361 far 0 95 0 - 5.3-9.3 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.5-7.5 HA GLU 113 - QB ALA 61 far 0 100 0 - 5.6-9.2 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 5.6-8.2 HA GLU 54 - QB ALA 61 far 0 60 0 - 6.0-9.7 HA GLU 113 - QB ALA 361 far 0 100 0 - 6.0-11.6 HA3 GLY 94 - QB ALA 361 far 0 93 0 - 6.0-14.2 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 6.7-9.1 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 6.7-12.8 HA LEU 62 - QB ALA 361 far 0 81 0 - 7.0-10.8 HA ARG 66 - QB ALA 61 far 0 100 0 - 7.5-9.3 HA GLU 54 - QB ALA 361 far 0 60 0 - 8.0-13.1 HA VAL 104 - QB ALA 61 far 0 100 0 - 8.8-11.2 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 13 assignments used, quality = 0.95: HA GLN 59 + QB ALA 61 OK 87 96 93 99 4.0-5.7 2.9/1672=65, 2215/882=65...(13) HA PHE 92 + QB ALA 61 OK 64 71 93 98 1.5-3.3 84/266=53, 3230/1598=47...(11) HA GLN 59 - QB ALA 361 poor 10 96 23 45 3.4-9.3 ~2213=12, 111/158=10...(7) HA GLN 91 - QB ALA 61 far 7 100 8 - 4.8-7.2 HA PRO 112 - QB ALA 61 far 2 96 3 - 5.0-6.9 HA PHE 92 - QB ALA 361 far 0 71 0 - 6.1-11.0 HA GLN 91 - QB ALA 361 far 0 100 0 - 6.7-15.0 QA GLY 121 - QB ALA 361 far 0 98 0 - 8.3-14.5 HB3 SER 111 - QB ALA 61 far 0 68 0 - 8.7-11.5 HA GLN 105 - QB ALA 61 far 0 99 0 - 9.0-10.8 HA PRO 112 - QB ALA 361 far 0 96 0 - 9.0-12.3 HA ARG 46 - QB ALA 61 far 0 95 0 - 9.1-10.8 QA GLY 121 - QB ALA 61 far 0 98 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.81 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.93: HA PRO 58 + QB ALA 61 OK 93 100 98 96 2.5-4.4 42/244=55, 872/2.9=47...(6) HA PRO 58 - QB ALA 361 far 0 100 0 - 6.5-9.5 Violated in 3 structures by 0.06 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 5.11 A increased from 4.09 A): 1 out of 8 assignments used, quality = 0.63: HG3 GLU 60 + QB ALA 61 OK 63 63 100 100 2.7-5.3 3.0/1607=91...(8) HG3 GLU 60 - QB ALA 361 far 8 63 13 - 3.9-10.2 HB VAL 88 - QB ALA 61 far 0 100 0 - 5.9-9.1 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 7.9-10.5 QG GLU 125 - QB ALA 361 far 0 78 0 - 8.5-19.1 QG GLU 99 - QB ALA 61 far 0 96 0 - 8.6-11.0 QB GLN 107 - QB ALA 61 far 0 65 0 - 9.4-12.5 QG GLU 99 - QB ALA 361 far 0 96 0 - 9.7-14.5 Violated in 3 structures by 0.01 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 1 out of 16 assignments used, quality = 0.22: HB2 GLU 60 + QB ALA 61 OK 22 92 28 89 3.8-5.1 2249/2.9=48...(6) QG GLU 53 - QB ALA 61 far 7 96 8 - 2.8-7.7 HB2 GLU 60 - QB ALA 361 far 5 92 5 - 1.7-8.5 HB3 GLN 64 - QB ALA 61 far 0 100 0 - 4.8-6.9 QG GLU 53 - QB ALA 361 far 0 96 0 - 6.7-11.9 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 6.8-9.9 HB2 LEU 118 - QB ALA 61 far 0 83 0 - 7.2-11.6 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.2-9.4 HB3 GLN 64 - QB ALA 361 far 0 100 0 - 7.3-14.0 QG GLU 90 - QB ALA 61 far 0 100 0 - 7.6-9.6 QB GLU 67 - QB ALA 361 far 0 85 0 - 7.7-13.3 QG GLU 90 - QB ALA 361 far 0 100 0 - 8.1-15.4 QB GLU 114 - QB ALA 61 far 0 65 0 - 8.7-10.7 QB GLU 114 - QB ALA 361 far 0 65 0 - 8.9-14.6 QB GLU 85 - QB ALA 61 far 0 87 0 - 9.0-11.1 HB2 LEU 118 - QB ALA 361 far 0 83 0 - 9.8-16.4 Violated in 20 structures by 0.94 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 58 - QB ALA 361 far 0 65 0 - 5.2-10.9 HG3 PRO 58 - QB ALA 61 far 0 65 0 - 5.3-7.5 HG3 GLU 113 - QB ALA 61 far 0 100 0 - 6.3-10.8 HG3 GLU 113 - QB ALA 361 far 0 100 0 - 7.1-11.6 Violated in 20 structures by 1.20 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - QG2 ILE 100 far 2 100 3 - 3.3-4.3 QD1 LEU 96 - QG2 ILE 400 far 0 100 0 - 7.7-13.5 Violated in 20 structures by 1.09 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.45 A increased from 3.07 A): 1 out of 2 assignments used, quality = 0.52: QG1 VAL 119 + QG2 ILE 100 OK 52 63 100 83 1.8-3.6 3949/3465=33...(10) QG1 VAL 119 - QG2 ILE 400 far 0 63 0 - 7.6-14.0 Violated in 5 structures by 0.04 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 2 out of 7 assignments used, quality = 1.00: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 3.1-3.2 3.2=100 HB3 LEU 122 + QG2 ILE 100 OK 23 100 45 50 2.6-4.7 1327/1675=22...(5) HB2 LEU 96 - QG2 ILE 100 far 0 65 0 - 4.1-5.2 HB2 LEU 96 - QG2 ILE 400 far 0 65 0 - 7.0-15.9 HG12 ILE 100 - QG2 ILE 400 far 0 99 0 - 7.2-16.4 QB ALA 63 - QG2 ILE 400 far 0 78 0 - 7.6-11.9 QB ALA 63 - QG2 ILE 100 far 0 78 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 4.16 A increased from 3.51 A): 1 out of 14 assignments used, quality = 0.91: QB GLU 99 + QG2 ILE 100 OK 91 92 100 99 3.3-4.5 2.1/1613=58, 4.0/1674=52...(13) HB3 PRO 97 - QG2 ILE 400 far 12 100 13 - 4.0-15.4 QB GLU 54 - QG2 ILE 100 far 9 95 10 - 2.5-8.2 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 4.8-9.2 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 5.2-11.8 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 5.4-5.8 QB GLU 99 - QG2 ILE 400 far 0 92 0 - 5.9-16.5 HB2 GLN 101 - QG2 ILE 400 far 0 68 0 - 6.1-17.1 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 6.1-7.1 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 6.3-13.6 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 6.9-7.6 HG3 GLN 101 - QG2 ILE 400 far 0 78 0 - 7.2-19.1 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 9.0-13.0 HB2 GLU 125 - QG2 ILE 400 far 0 63 0 - 9.8-22.8 Violated in 4 structures by 0.04 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.78 A increased from 4.03 A): 1 out of 8 assignments used, quality = 0.96: QG GLU 99 + QG2 ILE 100 OK 96 96 100 100 2.5-4.8 2.1/1612=88, 3477/3.2=74...(11) QG GLU 125 - QG2 ILE 100 far 4 78 5 - 4.9-8.8 QG GLU 99 - QG2 ILE 400 far 2 96 3 - 5.2-15.7 HG3 GLU 60 - QG2 ILE 400 far 0 63 0 - 6.3-13.2 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 7.2-9.4 QG GLU 125 - QG2 ILE 400 far 0 78 0 - 7.3-21.0 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 8.0-12.9 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 8.3-12.7 Violated in 3 structures by 0.01 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 4.41 A increased from 3.92 A): 2 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 3.9-4.3 2728/3.0=81, 3378/2.1=77...(23) QD ARG 103 + QG2 ILE 100 OK 23 100 28 85 1.8-6.0 ~3548=37, ~3549=29...(9) QD ARG 124 - QG2 ILE 100 far 0 87 0 - 5.9-8.3 HD3 PRO 97 - QG2 ILE 400 far 0 100 0 - 6.6-14.9 QD ARG 124 - QG2 ILE 400 far 0 87 0 - 7.4-21.0 HB2 PHE 50 - QG2 ILE 400 far 0 83 0 - 8.5-15.6 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): 0 out of 10 assignments used, quality = 0.00: HD3 PRO 58 - QG2 ILE 100 far 2 87 3 - 3.9-7.3 HA VAL 104 - QG2 ILE 100 far 0 100 0 - 5.1-6.5 HD2 PRO 97 - QG2 ILE 100 far 0 81 0 - 5.2-5.6 HD2 PRO 97 - QG2 ILE 400 far 0 81 0 - 5.6-13.9 HD3 PRO 58 - QG2 ILE 400 far 0 87 0 - 5.7-15.3 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 6.2-10.7 HA3 GLY 94 - QG2 ILE 400 far 0 98 0 - 6.9-16.6 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 8.5-9.4 HA GLU 113 - QG2 ILE 400 far 0 100 0 - 9.4-17.9 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 9.7-11.8 Violated in 20 structures by 0.59 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 1.9-2.2 3.2=97, 3.0/1674=39...(27) HA ILE 100 - QG2 ILE 400 far 0 97 0 - 9.0-19.0 HA PHE 92 - QG2 ILE 100 far 0 60 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - QB ALA 116 far 17 99 18 - 3.0-5.1 QD2 LEU 62 - QB ALA 416 far 0 99 0 - 4.5-6.6 Violated in 20 structures by 0.76 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + QB ALA 116 OK 99 99 100 99 1.9-3.5 8301=91, 3.1/8139=38...(20) QD1 LEU 62 - QB ALA 416 far 5 99 5 - 2.8-6.7 Violated in 5 structures by 0.05 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 1 out of 17 assignments used, quality = 0.25: QB GLN 59 + QB ALA 116 OK 25 57 50 89 1.8-4.8 3.9/856=30, 3.9/1658=29...(10) HB3 PRO 58 - QB ALA 116 far 17 100 18 - 2.3-5.4 QB GLN 59 - QB ALA 416 poor 17 57 30 - 1.5-9.6 HB2 PRO 112 - QB ALA 116 far 9 87 10 - 3.1-5.2 HB2 GLN 101 - QB ALA 416 far 8 76 10 - 3.5-16.3 HG3 PRO 97 - QB ALA 416 far 0 83 0 - 4.0-16.2 HG3 GLN 101 - QB ALA 416 far 0 65 0 - 4.1-17.8 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 5.9-10.9 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 6.1-9.7 QB GLN 105 - QB ALA 416 far 0 92 0 - 6.2-18.3 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.2-7.3 HB3 PRO 58 - QB ALA 416 far 0 100 0 - 6.3-13.1 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 6.4-9.5 HG3 PRO 98 - QB ALA 416 far 0 78 0 - 6.8-20.5 QB GLN 105 - QB ALA 116 far 0 92 0 - 8.0-10.8 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 8.8-11.5 HG2 PRO 109 - QB ALA 416 far 0 68 0 - 9.4-16.1 Violated in 16 structures by 1.05 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 4.37 A increased from 3.50 A): 2 out of 13 assignments used, quality = 0.92: HG2 PRO 58 + QB ALA 116 OK 89 89 100 100 1.9-4.5 2.3/2138=84, 2.3/2132=75...(12) HG3 GLU 113 + QB ALA 116 OK 30 83 38 98 3.6-5.7 3839=75, 3.9/1623=63...(5) HB VAL 119 - QB ALA 116 far 10 68 15 - 3.7-6.7 HG3 GLU 67 - QB ALA 416 far 5 97 5 - 4.5-17.1 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 5.5-8.4 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.9-7.6 HG3 GLU 113 - QB ALA 416 far 0 83 0 - 6.9-11.2 HG2 PRO 58 - QB ALA 416 far 0 89 0 - 7.1-13.3 QG GLU 54 - QB ALA 116 far 0 83 0 - 7.5-11.8 HB VAL 119 - QB ALA 416 far 0 68 0 - 7.5-15.6 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 7.6-8.9 QG GLU 54 - QB ALA 416 far 0 83 0 - 8.4-14.4 HB2 LEU 89 - QB ALA 416 far 0 78 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 4.48 A increased from 3.59 A): 1 out of 9 assignments used, quality = 0.64: HG3 GLN 59 + QB ALA 116 OK 64 71 90 100 1.5-5.3 2.5/1620=91, 3.5/856=63...(9) HG3 GLN 59 - QB ALA 416 poor 11 71 30 50 2.3-11.8 2.5/8137=18, 1.8/2206=12...(7) HG2 GLU 60 - QB ALA 416 lone 10 87 58 20 2.9-12.8 4.2/1624=10, 3.0/8137=4...(4) HG2 GLU 60 - QB ALA 116 far 2 87 3 - 4.8-9.1 QG GLN 105 - QB ALA 416 far 0 73 0 - 5.8-17.8 HG3 GLN 71 - QB ALA 416 far 0 71 0 - 7.1-20.1 HB2 PRO 98 - QB ALA 416 far 0 71 0 - 7.6-21.3 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.7-9.5 QG GLN 105 - QB ALA 116 far 0 73 0 - 7.9-11.1 Violated in 6 structures by 0.17 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.60 A increased from 3.20 A): 1 out of 20 assignments used, quality = 0.91: HA GLU 113 + QB ALA 116 OK 91 92 100 99 2.5-3.8 3842=83, 3837/1619=37...(11) HA3 GLY 94 - QB ALA 416 far 11 71 15 - 2.0-15.1 HD3 PRO 58 - QB ALA 116 far 7 100 8 - 3.6-5.6 HD2 PRO 97 - QB ALA 416 far 7 100 8 - 2.0-14.6 HD3 PRO 98 - QB ALA 416 far 0 78 0 - 5.2-18.6 HD3 PRO 58 - QB ALA 416 far 0 100 0 - 5.8-12.4 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 5.8-7.6 HA VAL 104 - QB ALA 116 far 0 90 0 - 6.4-8.5 HA ARG 48 - QB ALA 416 far 0 81 0 - 6.9-12.8 HA GLU 113 - QB ALA 416 far 0 92 0 - 6.9-11.1 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.1-11.1 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 7.9-10.0 HA ARG 66 - QB ALA 416 far 0 95 0 - 8.0-14.5 HA ARG 66 - QB ALA 116 far 0 95 0 - 8.4-11.0 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 8.5-10.1 QA GLY 128 - QB ALA 116 far 0 71 0 - 8.9-18.9 HA GLU 54 - QB ALA 416 far 0 87 0 - 8.9-14.4 HD3 PRO 112 - QB ALA 416 far 0 99 0 - 9.1-12.1 HA VAL 104 - QB ALA 416 far 0 90 0 - 9.2-18.4 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 9.4-10.2 Violated in 5 structures by 0.05 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 2 out of 11 assignments used, quality = 0.95: HA ALA 117 + QB ALA 116 OK 94 96 100 99 3.6-3.9 2.9/1294=75, 2075=64...(9) HA GLU 60 + QB ALA 416 OK 20 99 60 34 1.4-10.5 845/850=11, 868/856=10...(7) HA2 GLY 57 - QB ALA 416 far 6 81 8 - 4.4-13.3 HA THR 56 - QB ALA 416 far 6 73 8 - 4.1-12.9 HA GLU 60 - QB ALA 116 far 0 99 0 - 4.9-8.1 HA2 GLY 57 - QB ALA 116 far 0 81 0 - 5.0-7.5 HA GLU 67 - QB ALA 416 far 0 89 0 - 5.5-16.3 HA GLU 53 - QB ALA 116 far 0 100 0 - 7.6-12.3 HA THR 56 - QB ALA 116 far 0 73 0 - 8.3-11.0 HA GLU 53 - QB ALA 416 far 0 100 0 - 8.7-14.3 HA ALA 117 - QB ALA 416 far 0 96 0 - 9.8-15.1 Violated in 1 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 5.50 A increased from 4.62 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + QB ALA 116 OK 100 100 100 100 3.0-5.8 2.3/2138=99, 2.3/2132=96...(12) HA PRO 58 - QB ALA 416 far 15 100 15 - 5.8-11.5 Violated in 5 structures by 0.04 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLN 91 - QB ALA 43 far 0 63 0 - 6.8-9.7 HB2 LYS 80 - QB ALA 343 far 0 99 0 - 7.7-20.5 QB ARG 66 - QB ALA 343 far 0 100 0 - 8.1-17.1 QB ARG 66 - QB ALA 43 far 0 100 0 - 8.1-9.5 QB ALA 61 - QB ALA 43 far 0 65 0 - 8.8-11.4 Violated in 20 structures by 3.56 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 4.23 A increased from 3.76 A): 1 out of 4 assignments used, quality = 0.70: QB ARG 46 + QB ALA 43 OK 70 73 100 95 3.6-4.3 1584/2.1=69, 3.4/1653=49...(8) HB2 LEU 65 - QB ALA 43 far 0 100 0 - 6.0-9.7 HB2 ARG 74 - QB ALA 43 far 0 65 0 - 6.7-8.5 HB3 GLU 81 - QB ALA 343 far 0 98 0 - 9.0-19.9 Violated in 2 structures by 0.01 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.68 A increased from 3.46 A): 1 out of 11 assignments used, quality = 0.40: QB GLN 71 + QB ALA 43 OK 40 97 100 41 1.8-3.8 2341/1652=41 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 6.1-6.8 QB GLU 67 - QB ALA 43 far 0 99 0 - 6.8-7.6 QB GLU 67 - QB ALA 343 far 0 99 0 - 7.3-20.5 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 7.3-9.4 QB GLN 59 - QB ALA 343 far 0 83 0 - 7.9-14.6 QG GLU 90 - QB ALA 43 far 0 97 0 - 8.4-12.0 HG3 MET 83 - QB ALA 43 far 0 83 0 - 9.1-10.8 QB GLN 71 - QB ALA 343 far 0 97 0 - 9.3-24.9 QB GLU 85 - QB ALA 343 far 0 99 0 - 9.4-17.9 QB GLU 114 - QB ALA 343 far 0 90 0 - 9.5-20.5 Violated in 2 structures by 0.02 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 3 out of 5 assignments used, quality = 0.99: HB3 TRP 72 + QB ALA 43 OK 89 90 100 98 1.6-1.9 2633=56, 3.0/1632=53...(12) HA ARG 44 + QB ALA 43 OK 89 93 100 95 3.6-3.8 3.0/716=58, 4.9=39...(13) QB PRO 40 + QB ALA 43 OK 23 97 28 87 3.9-4.5 2.2/1631=64, ~740=25...(8) HG2 GLN 64 - QB ALA 43 far 0 81 0 - 6.9-11.2 HB3 ASP 120 - QB ALA 343 far 0 63 0 - 9.5-25.0 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.81: HB2 TRP 72 + QB ALA 43 OK 65 65 100 100 1.8-2.6 1.8/2633=75, 3.0/1632=69...(10) HB2 PHE 47 + QB ALA 43 OK 44 81 100 55 2.8-4.5 1810/4.9=27, 674/678=23...(4) Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.63 A increased from 3.42 A): 1 out of 1 assignment used, quality = 0.69: HA PRO 40 + QB ALA 43 OK 69 96 100 73 2.7-3.6 740/2.9=45, 51/1651=32...(5) Violated in 2 structures by 0.00 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.64 A increased from 3.24 A): 1 out of 1 assignment used, quality = 0.88: HA TRP 72 + QB ALA 43 OK 88 93 100 95 2.0-3.6 3.0/1652=49, 3.0/2633=47...(7) Violated in 1 structures by 0.01 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 68 + QB ALA 43 OK 98 100 100 98 2.9-3.9 2504=80, 2.1/1528=71...(8) HG LEU 65 - QB ALA 43 far 0 99 0 - 7.2-10.0 Violated in 0 structures by 0.00 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 5 assignments used, quality = 1.00: QD1 LEU 73 + QE MET 83 OK 100 100 100 100 1.5-3.7 2.1/8122=73, 1921=58...(22) ?HB3 LEU 73 - QE MET 83 poor 10 39 25 - 2.3-4.6 HB3 ARG 44 - QE MET 83 far 0 92 0 - 8.1-11.1 HB3 ARG 44 - QE MET 383 far 0 92 0 - 9.3-27.2 QD2 LEU 62 - QE MET 83 far 0 99 0 - 9.5-11.4 Violated in 1 structures by 0.03 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 3.06 A increased from 2.57 A): 1 out of 5 assignments used, quality = 0.97: QD1 LEU 84 + QE MET 83 OK 97 100 100 97 2.5-3.1 2997/1635=51, 2994=43...(15) ?HB3 LEU 73 - QE MET 83 poor 19 95 20 - 2.3-4.6 QD1 LEU 87 - QE MET 83 far 0 100 0 - 3.8-5.3 QD2 LEU 45 - QE MET 383 far 0 97 0 - 7.6-25.2 QD1 LEU 65 - QE MET 83 far 0 95 0 - 9.7-10.7 Violated in 2 structures by 0.02 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.6-3.3 3.3=100 HB2 CYS 69 - QE MET 83 far 0 100 0 - 4.7-6.1 HD3 ARG 44 - QE MET 83 far 0 98 0 - 7.9-9.4 HD3 ARG 44 - QE MET 383 far 0 98 0 - 9.2-26.9 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 - 3.9-5.5 HB2 LEU 68 - QE MET 83 far 0 81 0 - 9.4-10.6 Violated in 20 structures by 1.32 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 1 out of 5 assignments used, quality = 0.31: HA LYS 80 + QE MET 83 OK 31 98 43 73 3.1-4.2 2861/1636=27...(8) HA LEU 84 - QE MET 83 far 0 87 0 - 4.5-5.2 HA ARG 66 - QE MET 83 far 0 85 0 - 6.9-8.3 HA LEU 45 - QE MET 383 far 0 87 0 - 9.1-28.9 HD3 PRO 112 - QE MET 83 far 0 71 0 - 9.5-10.6 Violated in 20 structures by 0.69 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 4.23 A increased from 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 4.0-4.3 3.0/2977=71, 3.0/1648=70...(11) Violated in 1 structures by 0.00 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 6 assignments used, quality = 0.81: HA LEU 73 + QE MET 83 OK 60 60 100 99 3.2-4.4 4.3/8122=57, 4.1/1635=56...(14) HD3 PRO 75 + QE MET 83 OK 54 63 100 86 3.0-3.7 3.6/1643=56...(6) QD ARG 74 - QE MET 83 far 0 97 0 - 4.6-5.9 HD2 ARG 70 - QE MET 83 far 0 78 0 - 5.5-7.8 HD2 ARG 44 - QE MET 383 far 0 76 0 - 7.7-26.9 HD2 ARG 44 - QE MET 83 far 0 76 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.40 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.91: HD2 ARG 78 + QE MET 83 OK 91 92 100 99 2.9-4.2 3.9/1645=69, 2804=40...(11) HD3 ARG 66 - QE MET 83 far 0 97 0 - 8.9-11.9 HB3 PHE 47 - QE MET 83 far 0 95 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.84: HA PRO 75 + QE MET 83 OK 84 99 100 85 1.5-1.9 2695/1636=39...(7) Violated in 0 structures by 0.00 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 5.21 A increased from 4.39 A): 3 out of 4 assignments used, quality = 0.96: HA SER 79 + QE MET 83 OK 83 100 100 83 4.0-5.0 3.6/1650=65, 3.0/1034=41 HA VAL 77 + QE MET 83 OK 66 76 93 94 4.5-5.7 3.0/1018=66, 3.2/1730=51...(4) HB2 SER 79 + QE MET 83 OK 37 100 48 79 5.1-6.5 4.1/1650=59, 3.6/1034=37 HA GLU 41 - QE MET 83 far 0 87 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 3.20 A increased from 2.84 A): 1 out of 5 assignments used, quality = 0.92: HB3 ARG 78 + QE MET 83 OK 92 100 95 97 2.1-3.7 2946/3.3=27...(15) ?HB3 LEU 73 - QE MET 83 poor 16 58 28 - 2.3-4.6 HG3 ARG 70 - QE MET 83 far 0 100 0 - 6.0-7.2 HB3 LEU 68 - QE MET 83 far 0 89 0 - 9.0-10.3 QB ALA 63 - QE MET 383 far 0 89 0 - 9.9-15.0 Violated in 4 structures by 0.10 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 5.47 A increased from 4.61 A): 2 out of 4 assignments used, quality = 0.93: H GLN 82 + QE MET 83 OK 91 92 100 99 4.9-5.5 347/1648=85, 2982/3.3=66...(7) H GLU 85 + QE MET 83 OK 24 99 25 98 5.8-6.4 4.9/1636=78, 356/1648=72...(5) HE21 GLN 71 - QE MET 83 far 0 100 0 - 9.7-10.8 H ALA 43 - QE MET 83 far 0 99 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: H LEU 84 + QE MET 83 OK 99 100 100 99 3.3-3.8 3025/1636=56...(13) H ARG 78 + QE MET 83 OK 85 87 100 98 2.1-3.0 1026/1645=46, 1025=44...(15) 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 3.3-3.8 1070=61, 1068/3.3=52...(16) Violated in 0 structures by 0.00 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 far 0 100 0 - 5.3-6.5 Violated in 20 structures by 1.36 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.78: H LYS 80 + QE MET 83 OK 78 81 98 99 4.1-5.3 2.9/1639=97, 4.6/1034=29...(5) Violated in 4 structures by 0.06 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 4.73 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.98: HD1 TRP 72 + QB ALA 43 OK 98 98 100 100 4.1-4.6 50/1632=77, 51/1631=70...(11) HZ PHE 47 - QB ALA 43 far 0 99 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 4.03 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.96: H TRP 72 + QB ALA 43 OK 96 98 100 98 2.6-3.8 3.0/1632=67...(9) QE PHE 47 - QB ALA 43 far 0 93 0 - 5.1-6.6 HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.77 A increased from 4.49 A): 1 out of 2 assignments used, quality = 0.64: H ARG 46 + QB ALA 43 OK 64 65 100 98 4.4-4.8 3.4/1627=70, ~1584=49...(9) H LEU 87 - QB ALA 43 far 0 100 0 - 8.4-10.0 Violated in 2 structures by 0.00 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 100 2.0-2.3 2.9=100 HE21 GLN 71 - QB ALA 43 far 0 100 0 - 3.7-6.4 H ALA 42 - QB ALA 43 far 0 97 0 - 4.0-4.5 H GLU 85 - QB ALA 343 far 0 99 0 - 10.0-20.6 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 2.3-2.7 716=100, 121/2.9=54...(11) 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 11 assignments used, quality = 1.00: QD PHE 92 + QB ALA 116 OK 95 100 98 97 2.5-3.9 2.2/162=54, 3.8/176=38...(14) HE22 GLN 59 + QB ALA 116 OK 92 100 93 99 1.6-4.2 856=69, 1.7/1658=56...(15) HZ PHE 92 + QB ALA 116 OK 75 76 100 98 1.5-2.6 176=57, 2.2/162=54...(13) H LEU 96 - QB ALA 416 far 12 83 15 - 1.3-13.1 QD PHE 92 - QB ALA 416 far 0 100 0 - 4.3-9.2 HE22 GLN 59 - QB ALA 416 far 0 100 0 - 5.4-12.5 HZ PHE 92 - QB ALA 416 far 0 76 0 - 5.9-10.9 H PHE 50 - QB ALA 416 far 0 83 0 - 6.2-11.6 H LEU 96 - QB ALA 116 far 0 83 0 - 6.2-8.3 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 7.4-10.0 H PHE 50 - QB ALA 116 far 0 83 0 - 9.9-12.5 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 6 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 1.3-2.7 2.2/176=73, 162=71...(20) QE PHE 92 - QB ALA 416 far 8 78 10 - 4.3-9.1 QD PHE 50 - QB ALA 416 far 0 100 0 - 4.9-8.2 QD PHE 50 - QB ALA 116 far 0 100 0 - 6.2-8.9 HD2 HIS 51 - QB ALA 416 far 0 97 0 - 8.6-13.3 HD2 HIS 51 - QB ALA 116 far 0 97 0 - 8.7-13.9 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 12 assignments used, quality = 0.96: HE21 GLN 59 + QB ALA 116 OK 96 99 98 100 1.4-4.5 850=96, 1.7/856=79...(14) H ALA 95 - QB ALA 416 far 14 96 15 - 1.9-12.1 HE21 GLN 101 - QB ALA 416 far 12 100 13 - 1.4-15.5 HE21 GLN 64 - QB ALA 416 lone 2 68 60 4 1.8-13.0 2242/1622=2, 6.7/1661=1 HE21 GLN 59 - QB ALA 416 far 0 99 0 - 4.8-13.7 H GLY 57 - QB ALA 416 far 0 97 0 - 5.7-12.8 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 6.2-9.7 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 6.4-10.3 H GLY 57 - QB ALA 116 far 0 97 0 - 6.7-9.3 H ALA 95 - QB ALA 116 far 0 96 0 - 6.7-8.1 H LEU 122 - QB ALA 116 far 0 85 0 - 7.4-8.3 H PHE 47 - QB ALA 416 far 0 73 0 - 9.1-15.7 Violated in 3 structures by 0.06 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 8 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 99 2.0-2.9 1294=94, 533/2.9=48...(9) H ALA 61 - QB ALA 416 far 14 90 15 - 3.3-10.8 H GLY 94 - QB ALA 416 far 5 100 5 - 2.9-13.6 H ALA 61 - QB ALA 116 far 0 90 0 - 3.9-6.4 H GLY 94 - QB ALA 116 far 0 100 0 - 7.4-8.7 H GLU 90 - QB ALA 116 far 0 68 0 - 7.9-9.6 H GLU 90 - QB ALA 416 far 0 68 0 - 8.1-14.4 H ALA 117 - QB ALA 416 far 0 95 0 - 9.1-14.1 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 4 assignments used, quality = 0.00: H VAL 119 - QB ALA 116 far 15 100 15 - 4.2-5.0 H GLN 91 - QB ALA 416 far 0 96 0 - 6.4-13.1 H GLN 91 - QB ALA 116 far 0 96 0 - 7.9-9.4 H VAL 119 - QB ALA 416 far 0 100 0 - 9.3-15.2 Violated in 20 structures by 0.87 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 5.43 A increased from 4.82 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + QB ALA 116 OK 100 100 100 100 3.2-5.8 885/8139=86, 4.4/1619=85...(9) H LEU 62 + QB ALA 416 OK 44 100 60 73 3.2-9.6 880/2205=44, 889/8301=23...(8) H LEU 93 - QB ALA 116 poor 17 85 20 - 5.2-7.1 H GLN 64 - QB ALA 416 lone 10 93 70 15 2.1-12.3 2304/8301=7, 2247/1624=5 H LEU 93 - QB ALA 416 far 8 85 10 - 4.5-13.4 H GLN 64 - QB ALA 116 far 5 93 5 - 5.6-9.5 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 11 assignments used, quality = 0.99: H ALA 116 + QB ALA 116 OK 99 100 100 99 2.0-2.2 2.9=92, 533/1294=39...(12) H GLN 59 + QB ALA 116 OK 40 92 48 91 1.8-4.5 3.3/1620=35, 4.0/2138=24...(16) H GLN 59 - QB ALA 416 far 0 92 0 - 4.0-11.5 H GLN 101 - QB ALA 416 far 0 99 0 - 5.2-16.9 H LEU 68 - QB ALA 416 far 0 99 0 - 5.6-15.0 H LEU 89 - QB ALA 116 far 0 100 0 - 7.1-8.6 H GLN 101 - QB ALA 116 far 0 99 0 - 7.1-9.8 H ALA 116 - QB ALA 416 far 0 100 0 - 8.5-12.7 H GLY 127 - QB ALA 116 far 0 92 0 - 8.5-19.3 H LEU 89 - QB ALA 416 far 0 100 0 - 9.3-12.2 H LEU 68 - QB ALA 116 far 0 99 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 5.02 A increased from 4.73 A): 1 out of 5 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.4-5.2 3.0/1623=90, 1271=82...(11) H GLY 110 - QB ALA 116 far 0 96 0 - 7.8-8.8 H GLU 113 - QB ALA 416 far 0 100 0 - 7.9-11.8 H VAL 88 - QB ALA 116 far 0 60 0 - 9.3-10.7 H VAL 88 - QB ALA 416 far 0 60 0 - 9.9-12.9 Violated in 6 structures by 0.07 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QB ALA 61 far 4 76 5 - 3.6-6.1 QE TYR 52 - QB ALA 361 far 0 76 0 - 4.0-9.2 Violated in 20 structures by 1.84 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 4.16 A increased from 3.33 A): 1 out of 2 assignments used, quality = 0.79: QD TYR 52 + QB ALA 61 OK 79 81 100 99 2.3-4.4 244=77, 2.1/1602=56...(7) QD TYR 52 - QB ALA 361 far 2 81 3 - 4.2-9.1 Violated in 3 structures by 0.05 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.91: QD PHE 50 + QB ALA 61 OK 76 78 98 99 1.7-3.6 2.2/266=69, 277=68...(11) QE PHE 92 + QB ALA 61 OK 65 100 65 99 1.8-4.6 158=89, 2.2/171=46...(18) HD2 HIS 51 - QB ALA 61 far 5 98 5 - 3.6-8.3 QD PHE 50 - QB ALA 361 far 0 78 0 - 4.9-11.1 QE PHE 92 - QB ALA 361 far 0 100 0 - 5.7-7.7 HD2 HIS 51 - QB ALA 361 far 0 98 0 - 7.6-15.6 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.66: QE PHE 50 + QB ALA 61 OK 66 68 100 97 1.5-3.2 266=65, 2.2/277=58...(9) QE PHE 50 - QB ALA 361 far 0 68 0 - 4.8-10.0 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 7 assignments used, quality = 0.00: QE PHE 47 - QB ALA 61 far 0 100 0 - 5.4-7.9 H GLU 67 - QB ALA 61 far 0 93 0 - 6.9-9.0 H ILE 100 - QB ALA 61 far 0 96 0 - 7.8-10.8 H GLU 67 - QB ALA 361 far 0 93 0 - 8.9-13.9 H ARG 103 - QB ALA 61 far 0 89 0 - 9.2-11.8 QE PHE 47 - QB ALA 361 far 0 100 0 - 9.6-14.1 HH2 TRP 72 - QB ALA 61 far 0 73 0 - 9.9-11.9 Violated in 20 structures by 2.43 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 7 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.0-2.3 2.9=100 H ALA 61 - QB ALA 361 far 0 89 0 - 4.4-8.4 H LEU 118 - QB ALA 61 far 0 65 0 - 7.4-10.0 H LEU 118 - QB ALA 361 far 0 65 0 - 8.0-14.1 H GLU 114 - QB ALA 61 far 0 76 0 - 8.4-10.4 H GLU 114 - QB ALA 361 far 0 76 0 - 8.6-14.3 H ARG 123 - QB ALA 61 far 0 100 0 - 9.2-12.6 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 6 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 1.9-3.3 882=99, 177/2.9=54...(19) H LEU 93 - QB ALA 61 far 0 98 0 - 4.1-5.6 H GLN 64 - QB ALA 61 far 0 100 0 - 4.4-5.6 H LEU 62 - QB ALA 361 far 0 100 0 - 5.5-8.9 H GLN 64 - QB ALA 361 far 0 100 0 - 5.8-11.7 H LEU 93 - QB ALA 361 far 0 98 0 - 8.2-12.4 Violated in 1 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.80 A increased from 4.04 A): 1 out of 4 assignments used, quality = 0.94: H GLU 60 + QB ALA 61 OK 94 95 100 100 3.9-4.8 172/2.9=87, 2250/1607=76...(8) H GLU 60 - QB ALA 361 lone 1 95 28 5 2.9-7.3 3.6/1604=4 H CYS 69 - QB ALA 61 far 0 100 0 - 7.8-9.7 H GLN 105 - QB ALA 61 far 0 93 0 - 8.9-10.8 Violated in 1 structures by 0.01 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.46: H GLN 59 + QB ALA 61 OK 46 83 58 96 4.4-6.2 3.6/1605=63, 4.6/1671=39...(13) H GLU 53 - QB ALA 61 far 14 78 18 - 1.6-7.2 H GLN 59 - QB ALA 361 far 6 83 8 - 4.2-9.1 H GLU 53 - QB ALA 361 far 0 78 0 - 5.9-12.1 H GLN 101 - QB ALA 61 far 0 65 0 - 6.7-9.5 Violated in 20 structures by 0.69 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 0 out of 7 assignments used, quality = 0.00: HE22 GLN 59 - QG2 ILE 400 far 2 96 3 - 5.0-17.0 HE22 GLN 59 - QG2 ILE 100 far 2 96 3 - 5.2-9.7 HE22 GLN 107 - QG2 ILE 100 far 0 68 0 - 5.8-9.4 H LEU 96 - QG2 ILE 100 far 0 98 0 - 5.9-7.3 H LEU 96 - QG2 ILE 400 far 0 98 0 - 6.0-14.4 QD PHE 92 - QG2 ILE 100 far 0 99 0 - 6.6-7.9 QD PHE 92 - QG2 ILE 400 far 0 99 0 - 9.7-13.2 Violated in 19 structures by 0.67 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.96: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 3.2-3.6 4.0=88, 3.0/422=72...(17) H ARG 103 - QG2 ILE 100 far 2 89 3 - 4.4-5.2 H ILE 100 - QG2 ILE 400 far 0 96 0 - 6.6-17.8 H ARG 103 - QG2 ILE 400 far 0 89 0 - 8.7-20.8 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 11 assignments used, quality = 0.86: H LEU 122 + QG2 ILE 100 OK 86 99 100 87 3.0-4.5 616/3946=46...(7) HE21 GLN 59 - QG2 ILE 100 far 6 83 8 - 4.8-9.8 H GLY 57 - QG2 ILE 400 far 4 78 5 - 5.3-12.3 HE21 GLN 59 - QG2 ILE 400 far 2 83 3 - 5.4-18.1 H GLY 57 - QG2 ILE 100 far 2 78 3 - 5.4-8.9 HE21 GLN 101 - QG2 ILE 100 far 0 89 0 - 5.7-7.2 HE21 GLN 101 - QG2 ILE 400 far 0 89 0 - 6.4-16.3 HE21 GLN 64 - QG2 ILE 400 far 0 93 0 - 7.4-14.5 H ALA 95 - QG2 ILE 400 far 0 73 0 - 7.8-14.3 H ALA 95 - QG2 ILE 100 far 0 73 0 - 7.9-9.2 H LEU 122 - QG2 ILE 400 far 0 99 0 - 9.3-20.0 Violated in 0 structures by 0.00 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.96 A increased from 4.41 A): 3 out of 6 assignments used, quality = 0.96: H GLY 121 + QG2 ILE 100 OK 76 99 83 93 4.0-5.8 592/1675=63...(5) H VAL 104 + QG2 ILE 100 OK 67 99 88 78 3.8-5.0 737/1617=64, 725/8292=22...(4) H ARG 124 + QG2 ILE 100 OK 43 63 95 73 2.8-5.8 4.0/4039=41, 4.6/1302=22...(6) H GLY 121 - QG2 ILE 400 far 0 99 0 - 7.5-20.2 H ARG 124 - QG2 ILE 400 far 0 63 0 - 8.8-20.5 H ALA 115 - QG2 ILE 100 far 0 65 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 4.40 A increased from 3.91 A): 1 out of 7 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 4.1-4.2 4.3=100 H GLN 59 - QG2 ILE 100 far 0 83 0 - 6.0-8.7 H GLN 101 - QG2 ILE 400 far 0 95 0 - 6.5-17.7 H GLN 59 - QG2 ILE 400 far 0 83 0 - 7.0-15.5 H ALA 116 - QG2 ILE 100 far 0 100 0 - 7.5-8.9 H GLY 127 - QG2 ILE 100 far 0 83 0 - 8.1-12.1 H ALA 116 - QG2 ILE 400 far 0 100 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 5.50 A increased from 4.41 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 115 OK 100 100 100 100 3.4-5.6 147/1687=88, 166/1688=79...(7) QD2 LEU 62 - QB ALA 415 far 0 100 0 - 6.6-8.9 QD1 LEU 73 - QB ALA 115 far 0 100 0 - 9.5-11.3 Violated in 3 structures by 0.01 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 4.70 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.79: QD1 LEU 96 + QB ALA 115 OK 79 81 100 98 3.6-4.7 165/1688=56, 148/1687=55...(8) QD1 LEU 96 - QB ALA 415 far 0 81 0 - 7.8-14.1 Violated in 3 structures by 0.03 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 1 out of 6 assignments used, quality = 0.55: QD2 LEU 89 + QB ALA 115 OK 55 65 100 85 1.5-1.8 1287/2.9=31, 1942=19...(13) QD1 LEU 65 - QB ALA 115 far 0 97 0 - 3.9-6.0 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 7.0-9.2 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 7.7-11.6 QD2 LEU 89 - QB ALA 415 far 0 65 0 - 8.2-14.5 QD1 LEU 84 - QB ALA 115 far 0 71 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 1 out of 14 assignments used, quality = 0.30: QQG VAL 104 + QB ALA 115 OK 30 78 100 39 1.7-3.0 3591/3320=16...(6) QD2 LEU 118 - QB ALA 115 far 2 81 3 - 3.7-4.7 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 4.1-5.1 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.3-7.3 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 5.6-8.7 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 6.7-8.4 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 6.8-7.9 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 7.1-8.5 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.3-8.8 QQG VAL 104 - QB ALA 415 far 0 78 0 - 7.5-14.3 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 7.7-17.4 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 8.1-14.4 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 8.4-11.4 QD2 LEU 118 - QB ALA 415 far 0 81 0 - 9.2-16.2 Violated in 6 structures by 0.04 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.8-3.1 2.3/3686=51, 3887/2.1=50...(20) HG LEU 89 + QB ALA 115 OK 71 89 85 95 2.4-4.0 2.1/1680=84, ~1287=28...(8) HB2 LEU 62 - QB ALA 115 far 15 100 15 - 3.6-8.3 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 5.7-10.8 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 6.1-11.8 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 6.4-8.5 QB LEU 84 - QB ALA 115 far 0 99 0 - 8.0-8.9 HG LEU 89 - QB ALA 415 far 0 89 0 - 8.5-17.7 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 8.7-10.1 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.92 A increased from 3.49 A): 3 out of 13 assignments used, quality = 0.95: HB3 PRO 109 + QB ALA 115 OK 71 73 98 100 1.9-4.4 1283/2.9=65, 3686=57...(16) HG LEU 118 + QB ALA 115 OK 69 73 95 99 3.1-3.8 3888/2.1=69, ~3942=49...(12) HB3 PRO 112 + QB ALA 115 OK 46 100 53 88 3.9-4.9 2.3/3742=50, ~3804=30...(6) HB2 LEU 93 - QB ALA 115 far 10 83 13 - 4.0-5.5 QB ALA 61 - QB ALA 115 far 4 89 5 - 4.3-6.3 HB3 GLU 113 - QB ALA 415 far 0 99 0 - 4.7-14.2 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 5.6-6.9 HB2 LEU 93 - QB ALA 415 far 0 83 0 - 6.2-18.9 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 6.8-9.6 HG LEU 122 - QB ALA 115 far 0 73 0 - 8.0-9.1 QB ALA 61 - QB ALA 415 far 0 89 0 - 8.1-11.4 HB3 GLU 81 - QB ALA 115 far 0 60 0 - 9.2-11.8 HB3 PRO 112 - QB ALA 415 far 0 100 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 4.15 A increased from 3.50 A): 2 out of 15 assignments used, quality = 0.98: HB2 PRO 109 + QB ALA 115 OK 90 100 90 100 2.4-4.8 1.8/3686=73, 3704/2.9=62...(16) HG LEU 93 + QB ALA 115 OK 82 100 100 82 2.7-4.3 3284/1687=32...(7) HB VAL 104 - QB ALA 115 poor 20 60 33 - 1.9-5.0 HB3 GLU 60 - QB ALA 415 far 2 97 3 - 4.1-13.9 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.6-6.4 HB2 GLU 113 - QB ALA 415 far 0 78 0 - 6.1-15.0 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 6.4-9.6 HG LEU 93 - QB ALA 415 far 0 100 0 - 7.7-17.8 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 8.2-24.0 HB2 GLU 81 - QB ALA 115 far 0 85 0 - 9.0-11.5 QB ARG 123 - QB ALA 115 far 0 81 0 - 9.1-10.9 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 9.2-12.2 QB ARG 70 - QB ALA 415 far 0 90 0 - 9.6-18.3 QB GLU 54 - QB ALA 115 far 0 76 0 - 9.7-13.7 HB3 PRO 98 - QB ALA 115 far 0 99 0 - 9.8-13.7 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 20 assignments used, quality = 0.98: HG2 PRO 109 + QB ALA 115 OK 96 97 100 99 1.8-2.9 2.3/3686=46, 1.8/1682=39...(16) QB GLU 114 + QB ALA 115 OK 62 100 65 95 3.8-4.4 3859/2.9=52, 3860/982=28...(15) HB2 LEU 118 - QB ALA 115 far 5 100 5 - 4.0-5.9 HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.3-5.1 QB GLN 105 - QB ALA 115 far 0 78 0 - 4.3-7.8 QB GLN 59 - QB ALA 115 far 0 99 0 - 4.8-8.6 QB GLN 59 - QB ALA 415 far 0 99 0 - 4.9-10.8 QG GLU 90 - QB ALA 115 far 0 76 0 - 5.0-6.8 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 5.6-13.7 QB GLU 85 - QB ALA 115 far 0 99 0 - 6.1-6.8 QG GLU 90 - QB ALA 415 far 0 76 0 - 6.3-18.1 QB GLU 67 - QB ALA 415 far 0 100 0 - 6.5-16.4 HB3 GLN 64 - QB ALA 415 far 0 73 0 - 7.6-16.9 QB GLN 105 - QB ALA 415 far 0 78 0 - 7.7-21.0 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 7.9-11.6 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 7.9-19.3 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 8.3-11.4 QB GLU 114 - QB ALA 415 far 0 100 0 - 8.4-15.7 HG3 PRO 98 - QB ALA 415 far 0 92 0 - 8.4-24.0 HB3 GLN 64 - QB ALA 115 far 0 73 0 - 10.0-12.5 Violated in 1 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.70 A increased from 4.43 A): 1 out of 1 assignment used, quality = 0.91: HD2 PRO 109 + QB ALA 115 OK 91 93 98 100 2.7-4.5 3674=76, 3.0/3686=72...(16) Violated in 7 structures by 0.09 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.91: QD PHE 92 + QB ALA 115 OK 91 100 93 98 1.8-3.6 145=57, 2.2/1688=54...(16) HE22 GLN 107 - QB ALA 115 far 4 78 5 - 3.4-7.9 H LEU 96 - QB ALA 415 far 0 95 0 - 5.1-16.7 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 5.6-8.9 H LEU 96 - QB ALA 115 far 0 95 0 - 5.8-8.7 HE22 GLN 59 - QB ALA 415 far 0 99 0 - 6.0-14.0 QD PHE 92 - QB ALA 415 far 0 100 0 - 7.2-12.1 H PHE 50 - QB ALA 415 far 0 65 0 - 7.8-16.4 H PHE 50 - QB ALA 115 far 0 65 0 - 9.4-11.9 Violated in 1 structures by 0.00 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 4.18 A increased from 3.71 A): 1 out of 4 assignments used, quality = 0.95: QE PHE 92 + QB ALA 115 OK 95 100 95 100 2.1-4.5 2.2/1687=83, 2.2/178=70...(11) QD PHE 50 - QB ALA 115 far 0 71 0 - 7.3-9.2 QD PHE 50 - QB ALA 415 far 0 71 0 - 7.6-12.2 QE PHE 92 - QB ALA 415 far 0 100 0 - 8.2-11.7 Violated in 4 structures by 0.04 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 4.48 A increased from 3.99 A): 2 out of 6 assignments used, quality = 0.98: H GLU 114 + QB ALA 115 OK 96 97 100 99 3.8-4.4 534/2.9=85, 1279/1680=50...(11) H LEU 118 + QB ALA 115 OK 56 92 100 61 4.4-4.8 3895/2.1=45, 5.2/1683=16...(4) H ALA 61 - QB ALA 115 far 0 60 0 - 6.4-8.7 H ALA 61 - QB ALA 415 far 0 60 0 - 7.6-12.6 H GLU 114 - QB ALA 415 far 0 97 0 - 7.9-15.5 H ARG 123 - QB ALA 115 far 0 93 0 - 8.7-10.4 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 4 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.3 2.9=100 H VAL 104 - QB ALA 115 far 0 97 0 - 4.5-7.2 H GLY 121 - QB ALA 115 far 0 97 0 - 8.0-8.6 H ALA 115 - QB ALA 415 far 0 99 0 - 9.5-15.9 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 8 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.3-2.9 982=100, 565/2.9=57...(12) H LEU 89 - QB ALA 115 far 0 100 0 - 4.4-5.6 H GLN 59 - QB ALA 115 far 0 95 0 - 5.4-8.4 H GLN 101 - QB ALA 115 far 0 99 0 - 6.5-9.2 H GLN 59 - QB ALA 415 far 0 95 0 - 7.9-13.0 H ALA 116 - QB ALA 415 far 0 100 0 - 8.7-14.9 H LEU 68 - QB ALA 415 far 0 97 0 - 9.3-17.4 H GLN 101 - QB ALA 415 far 0 99 0 - 9.3-20.1 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 4 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 4.0-4.8 564/2.9=81, 1270=66...(12) H GLY 110 + QB ALA 115 OK 89 90 100 98 3.0-4.5 4.1/3686=64, 537/1263=61...(10) H VAL 88 - QB ALA 115 far 0 71 0 - 6.8-8.0 H GLU 113 - QB ALA 415 far 0 99 0 - 7.1-13.9 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 4.53 A increased from 3.81 A): 1 out of 19 assignments used, quality = 0.99: H ALA 116 + QB ALA 117 OK 99 100 100 100 4.0-4.4 533/1695=92, 983=53...(10) H GLN 59 - QB ALA 363 poor 11 45 25 - 3.2-11.7 H GLN 101 - QB ALA 417 far 7 93 8 - 3.7-21.4 H GLN 59 - QB ALA 117 far 6 81 8 - 4.0-8.7 H GLN 59 - QB ALA 63 far 3 45 8 - 4.4-7.7 H ALA 116 - QB ALA 363 lone 2 63 55 7 2.6-12.7 975/1696=5, 972=1 H GLY 127 - QB ALA 117 far 2 81 3 - 5.0-18.0 H LEU 68 - QB ALA 63 far 0 64 0 - 5.7-7.1 H ALA 116 - QB ALA 63 far 0 63 0 - 5.7-11.3 H LEU 68 - QB ALA 417 far 0 100 0 - 5.9-19.4 H LEU 89 - QB ALA 363 far 0 64 0 - 6.6-11.5 H LEU 68 - QB ALA 363 far 0 64 0 - 6.7-15.8 H LEU 89 - QB ALA 63 far 0 64 0 - 7.8-10.4 H GLN 59 - QB ALA 417 far 0 81 0 - 7.8-15.7 H LEU 89 - QB ALA 417 far 0 100 0 - 9.2-15.7 H ALA 116 - QB ALA 417 far 0 100 0 - 9.2-16.9 H GLY 127 - QB ALA 417 far 0 81 0 - 9.8-33.1 H GLN 101 - QB ALA 117 far 0 93 0 - 9.9-11.4 H LEU 89 - QB ALA 117 far 0 100 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 3.14 A increased from 2.96 A): 1 out of 14 assignments used, quality = 0.95: H LEU 118 + QB ALA 117 OK 95 97 100 98 2.3-3.1 1304=94, 574/1695=61 H GLU 114 - QB ALA 363 far 4 55 8 - 3.3-14.1 H LEU 118 - QB ALA 363 far 1 59 3 - 3.3-15.2 H GLU 114 - QB ALA 117 far 0 93 0 - 4.4-5.3 HE21 GLN 71 - QB ALA 417 far 0 83 0 - 5.3-23.0 H GLU 114 - QB ALA 63 far 0 55 0 - 6.0-12.8 H GLU 85 - QB ALA 363 far 0 31 0 - 7.4-14.4 H LEU 118 - QB ALA 63 far 0 59 0 - 7.5-14.0 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 7.6-9.7 H GLU 85 - QB ALA 63 far 0 31 0 - 9.2-12.1 HE21 GLN 71 - QB ALA 363 far 0 46 0 - 9.2-19.2 H ALA 43 - QB ALA 417 far 0 92 0 - 9.4-25.1 H LEU 118 - QB ALA 417 far 0 97 0 - 9.4-19.8 H GLN 82 - QB ALA 363 far 0 62 0 - 9.7-18.2 Violated in 3 structures by 0.04 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 13 assignments used, quality = 0.96: H ALA 117 + QB ALA 117 OK 96 100 100 97 2.0-2.2 1296=91, 574/1694=34...(6) H ALA 117 - QB ALA 363 poor 14 63 23 - 1.6-14.0 H ALA 61 - QB ALA 363 far 1 40 3 - 2.9-10.7 H GLY 94 - QB ALA 417 far 0 97 0 - 3.5-17.6 H ALA 61 - QB ALA 63 far 0 40 0 - 4.0-5.7 H ALA 61 - QB ALA 417 far 0 73 0 - 5.0-14.1 H ALA 117 - QB ALA 63 far 0 63 0 - 5.3-12.4 H GLY 94 - QB ALA 363 far 0 59 0 - 6.2-11.6 H GLU 90 - QB ALA 417 far 0 87 0 - 7.1-17.9 H ALA 61 - QB ALA 117 far 0 73 0 - 7.2-11.1 H GLU 90 - QB ALA 363 far 0 49 0 - 8.0-12.4 H GLY 94 - QB ALA 63 far 0 59 0 - 9.2-11.0 H GLU 90 - QB ALA 63 far 0 49 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 5.32 A increased from 4.25 A): 2 out of 37 assignments used, quality = 0.69: HA GLU 113 + QB ALA 117 OK 47 49 100 96 4.4-5.6 575/2.9=73, 1623/4.6=73...(4) HA GLU 113 + QB ALA 363 OK 41 87 70 68 1.5-11.8 3.9/3841=67, 391/2.9=2 HD3 PRO 58 - QB ALA 363 far 17 100 18 - 5.2-12.7 HA GLU 113 - QB ALA 63 far 15 87 18 - 3.4-10.6 HA ARG 48 - QB ALA 363 far 11 87 13 - 3.2-15.0 HD3 PRO 98 - QB ALA 417 far 5 48 10 - 1.6-22.5 HA ARG 66 - QB ALA 363 far 5 90 5 - 4.5-12.9 HA ARG 66 - QB ALA 63 far 5 90 5 - 5.8-7.4 HA3 GLY 94 - QB ALA 417 far 4 33 13 - 2.4-18.8 HD2 PRO 97 - QB ALA 417 far 3 64 5 - 4.9-18.8 HD3 PRO 58 - QB ALA 117 far 2 64 3 - 4.9-8.8 HD3 PRO 112 - QB ALA 363 lone 0 97 28 1 4.7-11.9 HA VAL 104 - QB ALA 117 far 0 48 0 - 6.0-8.4 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 6.5-9.7 QA GLY 128 - QB ALA 117 far 0 43 0 - 6.6-17.5 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 6.7-10.6 HA GLU 81 - QB ALA 363 far 0 89 0 - 6.9-16.4 HA VAL 104 - QB ALA 417 far 0 48 0 - 7.3-23.0 HA3 GLY 94 - QB ALA 363 far 0 63 0 - 7.9-13.2 HA VAL 104 - QB ALA 363 far 0 85 0 - 8.3-17.0 HA ARG 66 - QB ALA 417 far 0 52 0 - 8.4-18.4 HA GLU 54 - QB ALA 363 far 0 92 0 - 8.6-14.8 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 8.6-16.5 HD2 PRO 126 - QB ALA 417 far 0 62 0 - 8.6-28.7 QA GLY 128 - QB ALA 417 far 0 43 0 - 8.7-30.4 HA LYS 80 - QB ALA 363 far 0 68 0 - 8.7-16.9 HD2 PRO 97 - QB ALA 363 far 0 100 0 - 8.8-14.0 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 8.8-10.5 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 8.9-9.6 HA2 GLY 110 - QB ALA 363 far 0 100 0 - 8.9-17.0 HA ARG 48 - QB ALA 417 far 0 49 0 - 9.3-16.6 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 9.3-17.1 HD3 PRO 112 - QB ALA 417 far 0 59 0 - 9.3-15.2 HA GLU 54 - QB ALA 117 far 0 54 0 - 9.6-14.3 HA GLU 81 - QB ALA 63 far 0 89 0 - 9.6-12.7 HA ARG 48 - QB ALA 63 far 0 87 0 - 9.8-10.8 HA GLU 54 - QB ALA 63 far 0 92 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 16 assignments used, quality = 0.98: H GLN 64 + QB ALA 63 OK 98 99 100 98 1.6-3.0 911=88, 180/2.9=41...(10) H GLN 64 - QB ALA 417 far 6 62 10 - 2.6-16.1 H LEU 62 - QB ALA 363 far 5 92 5 - 1.7-9.7 H GLN 64 - QB ALA 363 far 2 99 3 - 3.5-13.2 H LEU 62 - QB ALA 63 far 0 92 0 - 3.7-4.7 HE1 HIS 51 - QB ALA 363 far 0 76 0 - 4.5-17.2 H LEU 93 - QB ALA 417 far 0 64 0 - 5.3-17.6 H LEU 62 - QB ALA 417 far 0 54 0 - 5.3-12.9 H LEU 93 - QB ALA 363 far 0 100 0 - 6.3-10.2 H LEU 62 - QB ALA 117 far 0 54 0 - 7.2-10.4 H LEU 93 - QB ALA 63 far 0 100 0 - 7.9-11.0 HE1 HIS 51 - QB ALA 63 far 0 76 0 - 8.0-13.6 H LEU 45 - QB ALA 363 far 0 73 0 - 8.5-20.1 H GLN 64 - QB ALA 117 far 0 62 0 - 8.7-14.2 H LEU 93 - QB ALA 117 far 0 64 0 - 9.1-9.8 HE1 HIS 51 - QB ALA 417 far 0 41 0 - 9.8-18.5 Violated in 1 structures by 0.03 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.50 A increased from 4.00 A): 2 out of 8 assignments used, quality = 0.88: H LEU 65 + QB ALA 63 OK 78 81 98 99 3.8-4.8 181/1697=84, 934=75...(7) H ARG 66 + QB ALA 63 OK 43 68 73 87 4.2-5.4 2319/2.1=57, 4.6/934=45...(5) H ARG 66 - QB ALA 363 far 3 68 5 - 4.1-12.2 H LEU 65 - QB ALA 417 far 3 45 8 - 4.9-15.9 H LEU 65 - QB ALA 363 far 2 81 3 - 4.9-12.7 H ARG 66 - QB ALA 417 far 0 36 0 - 6.3-16.7 H ARG 66 - QB ALA 117 far 0 36 0 - 9.6-13.4 H LEU 65 - QB ALA 117 far 0 45 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 16 assignments used, quality = 0.84: H ALA 63 + QB ALA 63 OK 65 73 100 88 2.0-2.3 2.9=73, 180/1697=28...(6) H ALA 117 + QB ALA 117 OK 54 61 100 89 2.0-2.2 2.9=73, 574/3.6=30...(6) H ALA 63 - QB ALA 363 far 7 73 10 - 1.4-11.3 H HIS 51 - QB ALA 363 far 3 65 5 - 1.8-15.4 H ALA 63 - QB ALA 417 far 1 40 3 - 3.2-14.8 H ALA 117 - QB ALA 363 lone 0 99 23 0 1.6-14.0 H GLY 94 - QB ALA 417 far 0 41 0 - 3.5-17.6 H ALA 117 - QB ALA 63 far 0 99 0 - 5.3-12.4 H GLY 94 - QB ALA 363 far 0 76 0 - 6.2-11.6 H HIS 51 - QB ALA 417 far 0 35 0 - 6.5-14.5 H HIS 51 - QB ALA 63 far 0 65 0 - 6.6-11.3 H ALA 63 - QB ALA 117 far 0 40 0 - 6.8-12.2 H GLU 90 - QB ALA 417 far 0 63 0 - 7.1-17.9 H GLU 90 - QB ALA 363 far 0 100 0 - 8.0-12.4 H GLY 94 - QB ALA 63 far 0 76 0 - 9.2-11.0 H GLU 90 - QB ALA 63 far 0 100 0 - 9.9-12.3 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 4 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.7-3.4 817=97, 153/2.9=49...(9) H HIS 51 - QB ALA 355 far 0 99 0 - 4.3-14.1 H THR 56 - QB ALA 355 far 0 100 0 - 5.3-8.7 H HIS 51 - QB ALA 55 far 0 99 0 - 9.1-12.0 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 6 assignments used, quality = 0.81: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.1-2.5 2.9=100 H GLU 54 - QB ALA 55 far 5 90 5 - 3.5-4.6 H ALA 55 - QB ALA 355 far 2 81 3 - 3.5-8.5 H GLU 54 - QB ALA 355 far 0 90 0 - 4.4-8.2 H GLU 53 - QB ALA 55 far 0 65 0 - 4.8-5.9 H GLU 53 - QB ALA 355 far 0 65 0 - 4.9-10.3 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.77 A increased from 3.54 A): 1 out of 12 assignments used, quality = 0.87: HB2 GLU 53 + QB ALA 55 OK 87 97 100 89 2.7-3.9 2.5/1710=69...(7) HB2 GLU 53 - QB ALA 355 far 2 97 3 - 4.0-9.7 QB ARG 123 - QB ALA 355 lone 0 97 55 1 1.7-13.4 QB ARG 123 - QB ALA 55 far 0 97 0 - 5.0-11.2 HG LEU 122 - QB ALA 355 far 0 60 0 - 5.7-18.5 HB3 GLU 125 - QB ALA 355 far 0 63 0 - 5.9-18.1 HB3 PRO 126 - QB ALA 355 far 0 87 0 - 7.3-22.4 HB VAL 104 - QB ALA 355 far 0 100 0 - 7.6-17.9 HB3 GLN 101 - QB ALA 355 far 0 95 0 - 8.3-16.0 HG LEU 118 - QB ALA 355 far 0 60 0 - 9.1-18.7 HB3 GLU 125 - QB ALA 55 far 0 63 0 - 9.1-17.8 HB3 PRO 98 - QB ALA 355 far 0 71 0 - 9.3-18.4 Violated in 3 structures by 0.02 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.42: QG GLU 53 + QB ALA 55 OK 42 99 43 99 2.7-4.6 2077=90, 2.5/1709=55...(11) QG GLU 53 - QB ALA 355 far 10 99 10 - 3.5-9.4 HB2 GLU 60 - QB ALA 55 far 0 85 0 - 6.9-9.1 HB2 GLU 60 - QB ALA 355 far 0 85 0 - 7.8-12.2 HB2 LEU 118 - QB ALA 355 far 0 73 0 - 8.0-18.4 HB3 GLN 64 - QB ALA 355 far 0 100 0 - 8.7-17.9 Violated in 18 structures by 0.54 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.85 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 65 + QB ALA 95 OK 92 99 93 100 2.6-5.0 2.1/8168=83, 281/278=79...(16) QD2 LEU 65 - QB ALA 395 far 12 99 13 - 4.7-10.5 Violated in 1 structures by 0.01 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 4.59 A increased from 3.86 A): 1 out of 7 assignments used, quality = 0.98: QD1 LEU 65 + QB ALA 95 OK 98 98 100 100 3.2-4.9 2.1/8169=70...(14) QD1 LEU 65 - QB ALA 395 far 12 98 13 - 3.2-10.0 QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.0-7.8 QD2 LEU 89 - QB ALA 395 far 0 71 0 - 6.3-12.7 QD1 LEU 87 - QB ALA 395 far 0 76 0 - 8.8-16.8 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 8.9-11.0 QD1 LEU 84 - QB ALA 395 far 0 76 0 - 9.5-15.9 Violated in 1 structures by 0.02 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.99: QB TYR 52 + QB ALA 95 OK 99 100 100 99 1.4-1.9 2.1/246=66, 2059=61...(9) QB TYR 52 - QB ALA 395 far 0 100 0 - 4.6-7.4 HB2 ASP 120 - QB ALA 395 far 0 92 0 - 5.6-11.0 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 5.29 A increased from 4.71 A): 1 out of 5 assignments used, quality = 0.94: HB2 PHE 50 + QB ALA 95 OK 94 97 98 100 4.4-5.7 2012=97, 2.4/278=96...(7) HB2 PHE 50 - QB ALA 395 far 0 97 0 - 7.4-12.7 HB2 PHE 47 - QB ALA 95 far 0 100 0 - 8.5-10.2 QD ARG 103 - QB ALA 95 far 0 68 0 - 8.5-12.0 QD ARG 46 - QB ALA 95 far 0 90 0 - 9.2-12.7 Violated in 1 structures by 0.02 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 5.18 A increased from 4.36 A): 5 out of 16 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.7-5.0 4.9=100 HD2 PRO 97 + QB ALA 95 OK 72 81 95 95 5.1-5.7 4.7/3311=61, 3426/246=43...(6) HA LEU 62 + QB ALA 95 OK 67 90 78 95 4.7-6.1 2368/1712=64...(7) HD3 PRO 58 + QB ALA 95 OK 44 87 63 81 4.5-8.3 1751/3311=26...(8) HD3 PRO 58 + QB ALA 395 OK 25 87 65 44 4.0-8.5 40/246=24, 2061/2059=10...(5) HA LEU 62 - QB ALA 395 far 14 90 15 - 3.1-11.0 HA GLU 113 - QB ALA 395 far 5 100 5 - 4.7-12.0 HD2 PRO 97 - QB ALA 395 far 0 81 0 - 6.6-11.2 HD3 PRO 112 - QB ALA 395 far 0 98 0 - 6.7-15.0 HA ARG 66 - QB ALA 395 far 0 100 0 - 7.6-15.2 HA3 GLY 94 - QB ALA 395 far 0 98 0 - 7.7-14.0 HA GLU 113 - QB ALA 95 far 0 100 0 - 7.8-10.2 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 8.3-10.2 HA VAL 104 - QB ALA 95 far 0 100 0 - 8.8-10.7 HA ARG 66 - QB ALA 95 far 0 100 0 - 8.9-10.9 HA VAL 104 - QB ALA 395 far 0 100 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.60: HA PHE 92 + QB ALA 95 OK 60 63 100 96 2.0-3.5 3232=43, 8288/8168=34...(14) HA PHE 92 - QB ALA 395 far 0 63 0 - 4.8-11.4 HA GLU 90 - QB ALA 95 far 0 89 0 - 6.2-8.6 HB3 SER 111 - QB ALA 395 far 0 65 0 - 7.9-17.0 HA ILE 100 - QB ALA 95 far 0 97 0 - 8.4-9.4 HA GLU 90 - QB ALA 395 far 0 89 0 - 9.3-16.8 HA ILE 100 - QB ALA 395 far 0 97 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 1 out of 11 assignments used, quality = 0.62: HA TYR 52 + QB ALA 95 OK 62 73 85 99 3.0-4.2 2.5/1713=78, 3.0/1727=72...(7) HA ALA 63 - QB ALA 395 far 4 73 5 - 4.2-10.9 HA PHE 50 - QB ALA 95 far 2 90 3 - 4.8-6.5 HA GLN 64 - QB ALA 95 far 0 100 0 - 6.6-9.0 HA TYR 52 - QB ALA 395 far 0 73 0 - 6.9-9.7 HA ALA 63 - QB ALA 95 far 0 73 0 - 7.0-9.0 HA GLN 64 - QB ALA 395 far 0 100 0 - 7.0-13.6 HD2 PRO 112 - QB ALA 395 far 0 99 0 - 7.1-15.1 HA PHE 50 - QB ALA 395 far 0 90 0 - 8.7-14.0 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 9.2-11.1 HA ALA 102 - QB ALA 95 far 0 99 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 4.37 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.85: HA HIS 51 + QB ALA 95 OK 85 100 90 95 2.9-4.3 151/1727=72, 3.0/787=44...(4) HA HIS 51 - QB ALA 395 far 0 100 0 - 5.3-12.2 Violated in 0 structures by 0.00 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.61 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.98: HE22 GLN 91 + QB ALA 95 OK 98 99 100 99 3.2-4.6 1.7/1064=85, 1162=76...(5) HE22 GLN 91 - QB ALA 395 far 0 99 0 - 6.3-13.2 Violated in 0 structures by 0.00 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.53 A increased from 4.02 A): 1 out of 6 assignments used, quality = 0.64: HE21 GLN 91 + QB ALA 95 OK 64 65 100 98 3.2-4.4 1.7/1719=77, 1064=65...(7) HE22 GLN 101 - QB ALA 95 poor 19 93 28 73 3.9-5.7 447/1111=37, 3302/4.9=27...(4) HE22 GLN 105 - QB ALA 95 far 0 100 0 - 6.1-8.5 HE21 GLN 91 - QB ALA 395 far 0 65 0 - 6.7-12.5 HE22 GLN 101 - QB ALA 395 far 0 93 0 - 8.6-13.9 HE22 GLN 105 - QB ALA 395 far 0 100 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 6 assignments used, quality = 0.98: H LEU 96 + QB ALA 95 OK 96 98 100 98 1.9-3.7 3.6=88, 445/1111=41...(10) QD PHE 92 + QB ALA 95 OK 60 68 93 96 2.3-4.3 2.2/160=47, 3.7/1716=42...(15) HE22 GLN 59 - QB ALA 395 poor 17 57 30 - 2.2-10.2 QD PHE 92 - QB ALA 395 far 10 68 15 - 1.9-9.4 HE22 GLN 59 - QB ALA 95 far 0 57 0 - 5.0-9.2 H LEU 96 - QB ALA 395 far 0 98 0 - 6.1-10.9 Violated in 1 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.47 A increased from 3.27 A): 2 out of 6 assignments used, quality = 0.97: QD PHE 50 + QB ALA 95 OK 92 100 93 100 1.7-3.9 278=89, 2.2/1723=56...(13) QE PHE 92 + QB ALA 95 OK 58 78 85 87 2.5-4.6 160=43, 2.2/1721=25...(14) QE PHE 92 - QB ALA 395 far 12 78 15 - 1.4-8.3 HD2 HIS 51 - QB ALA 95 far 0 97 0 - 4.8-7.4 QD PHE 50 - QB ALA 395 far 0 100 0 - 5.8-10.5 HD2 HIS 51 - QB ALA 395 far 0 97 0 - 8.2-14.1 Violated in 0 structures by 0.00 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 50 + QB ALA 95 OK 89 89 100 100 1.6-3.4 267=88, 2.2/278=73...(11) QE PHE 50 - QB ALA 395 far 0 89 0 - 4.9-9.1 Violated in 0 structures by 0.00 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 13 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.2 2.9=100 HE21 GLN 59 - QB ALA 395 lone 4 97 28 13 1.4-11.0 847/2059=13 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 4.0-5.3 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 4.1-7.0 H GLY 57 - QB ALA 95 far 0 96 0 - 4.6-8.4 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 5.8-11.1 H GLY 57 - QB ALA 395 far 0 96 0 - 5.8-8.2 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 6.2-10.1 H ALA 95 - QB ALA 395 far 0 93 0 - 6.2-11.4 HE21 GLN 101 - QB ALA 395 far 0 99 0 - 8.3-13.3 H PHE 47 - QB ALA 95 far 0 78 0 - 9.2-11.2 H LEU 122 - QB ALA 395 far 0 89 0 - 9.4-13.9 H LEU 122 - QB ALA 95 far 0 89 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.07 A): 2 out of 8 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 3.7-4.4 1177=80, 431/1111=75...(15) H ALA 61 + QB ALA 95 OK 42 81 85 62 1.8-4.2 2.9/3310=35, 870/246=18...(5) H ALA 61 - QB ALA 395 far 12 81 15 - 2.4-7.8 H ALA 117 - QB ALA 395 far 2 99 3 - 4.6-13.2 H ALA 117 - QB ALA 95 far 0 99 0 - 7.5-10.0 H GLY 94 - QB ALA 395 far 0 99 0 - 7.6-13.5 H GLU 90 - QB ALA 95 far 0 81 0 - 7.8-9.2 H GLU 90 - QB ALA 395 far 0 81 0 - 8.9-16.7 Violated in 0 structures by 0.00 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 2 out of 8 assignments used, quality = 0.96: H LEU 93 + QB ALA 95 OK 91 96 95 100 4.6-5.3 3.6/1716=79, 422/1177=69...(14) H LEU 62 + QB ALA 95 OK 54 68 85 93 3.1-4.9 3.7/3310=39, 187/160=37...(10) H LEU 62 - QB ALA 395 far 10 68 15 - 1.5-8.8 H GLN 64 - QB ALA 395 far 4 89 5 - 4.7-11.3 H GLN 64 - QB ALA 95 far 2 89 3 - 4.9-7.3 HE1 HIS 51 - QB ALA 95 far 0 96 0 - 5.9-7.9 H LEU 93 - QB ALA 395 far 0 96 0 - 6.6-13.5 HE1 HIS 51 - QB ALA 395 far 0 96 0 - 7.0-13.2 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 2 assignments used, quality = 0.97: H TYR 52 + QB ALA 95 OK 97 100 98 100 2.3-3.4 792=99, 791/1713=52...(14) H TYR 52 - QB ALA 395 far 0 100 0 - 5.4-10.7 Violated in 0 structures by 0.00 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.50 A increased from 5.21 A): 1 out of 2 assignments used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 4.6-5.7 3.0/1716=96, 426/1111=71...(13) H PHE 92 - QB ALA 395 far 5 98 5 - 6.0-13.5 Violated in 2 structures by 0.01 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.81 A increased from 3.38 A): 1 out of 5 assignments used, quality = 0.97: HB3 ARG 78 + QG2 VAL 77 OK 97 98 100 99 3.2-3.7 2776/2.1=59...(14) HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 6.8-8.8 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 7.6-8.7 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 2 out of 8 assignments used, quality = 0.66: QE MET 83 + QG2 VAL 77 OK 56 73 100 76 1.7-2.8 1018/1737=35...(9) HG2 ARG 78 + QG2 VAL 77 OK 22 85 30 86 2.1-4.4 2.9/1729=35, 4.9/1738=20...(12) QD LYS 80 - QG2 VAL 77 far 0 99 0 - 6.1-8.3 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 6.5-7.5 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 7.2-8.3 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 7.9-9.8 QD LYS 80 - QG2 VAL 377 far 0 99 0 - 8.1-15.8 Violated in 0 structures by 0.00 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 4.28 A increased from 3.61 A): 1 out of 4 assignments used, quality = 1.00: QB GLU 76 + QG2 VAL 77 OK 100 100 100 100 3.9-4.4 2.5/8159=69, 3.9/1737=66...(11) QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.4-5.6 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 6.0-7.1 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 6.6-7.9 Violated in 2 structures by 0.01 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 - 4.5-5.3 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 9.1-10.4 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 - 6.9-8.4 HA CYS 69 - QG2 VAL 77 far 0 71 0 - 8.5-9.2 Violated in 20 structures by 3.56 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 46 - QG2 VAL 377 far 0 78 0 - 9.1-28.8 Violated in 20 structures by 21.66 A. Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 5.50 A increased from 4.93 A): 1 out of 3 assignments used, quality = 0.98: HD2 PRO 75 + QG2 VAL 77 OK 98 99 100 99 5.3-5.5 3.6/2694=81, 310/1741=72...(5) HB3 SER 79 - QG2 VAL 77 far 0 97 0 - 6.9-7.9 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 7.6-8.3 Violated in 5 structures by 0.03 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.85 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 76 + QG2 VAL 77 OK 99 99 100 100 4.5-4.7 3.6/1737=85, 2.5/1731=81...(7) HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 9.5-11.5 Violated in 0 structures by 0.00 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 1.7-1.9 1028=55, 1016/2.1=52...(17) 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 2.1-2.4 1027=75, 295/1737=57...(16) H LEU 84 - QG2 VAL 77 far 0 99 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 5.32 A increased from 4.73 A): 1 out of 1 assignment used, quality = 0.82: H ARG 74 + QG2 VAL 77 OK 82 98 100 83 4.9-5.5 305/1741=55...(3) Violated in 2 structures by 0.02 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 3.1-3.3 1007=96, 294/1737=76...(11) 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 2 assignments used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 96 - QD2 LEU 396 far 0 100 0 - 6.7-10.3 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 12 assignments used, quality = 0.99: HB3 LEU 96 + QD2 LEU 96 OK 97 98 100 99 1.9-3.1 3.1=94, 3.0/931=31...(17) QG2 ILE 100 + QD2 LEU 96 OK 57 97 60 99 2.3-4.7 3465=81, 3.0/3472=42...(18) QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 5.5-7.2 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 5.6-7.2 HB3 LEU 96 - QD2 LEU 396 far 0 98 0 - 6.0-12.2 QG2 ILE 100 - QD2 LEU 396 far 0 97 0 - 6.7-11.4 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 6.7-7.9 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.9-9.2 QD2 LEU 118 - QD2 LEU 396 far 0 100 0 - 7.2-15.0 QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 8.4-12.1 QD1 LEU 118 - QD2 LEU 396 far 0 81 0 - 8.6-14.6 QD1 LEU 93 - QD2 LEU 396 far 0 73 0 - 8.9-13.9 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 3 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.4-3.2 3949=100, 3951/2.1=70...(15) QG1 VAL 119 - QD2 LEU 396 far 0 100 0 - 5.3-10.8 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 2 out of 11 assignments used, quality = 0.98: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 + QD2 LEU 96 OK 24 98 33 77 1.6-5.8 244/252=41, 158/167=24...(8) QB ALA 61 - QD2 LEU 396 far 0 98 0 - 6.6-8.2 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 6.8-10.2 HG LEU 96 - QD2 LEU 396 far 0 97 0 - 6.8-11.4 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 8.4-12.2 HB3 PRO 112 - QD2 LEU 396 far 0 73 0 - 8.7-13.5 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 8.9-12.5 QB ARG 66 - QD2 LEU 396 far 0 76 0 - 9.1-14.0 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 9.2-10.9 HB2 ARG 124 - QD2 LEU 396 far 0 95 0 - 9.4-17.8 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 2 out of 13 assignments used, quality = 0.97: HB3 PRO 58 + QD2 LEU 96 OK 93 93 100 100 1.0-3.4 2725/3472=70, 232/240=60...(19) HB2 GLN 101 + QD2 LEU 96 OK 52 100 53 100 1.9-5.0 4062/2.1=62, 3.0/1752=47...(30) HB3 PRO 97 - QD2 LEU 96 far 5 68 8 - 4.0-6.8 HB3 PRO 97 - QD2 LEU 396 far 5 68 8 - 4.0-13.5 HG3 GLN 101 - QD2 LEU 96 far 5 99 5 - 4.2-6.9 HB3 PRO 58 - QD2 LEU 396 far 2 93 3 - 4.3-11.5 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 5.0-7.5 HB2 GLN 101 - QD2 LEU 396 far 0 100 0 - 5.8-14.1 HG3 GLN 101 - QD2 LEU 396 far 0 99 0 - 7.2-16.1 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 7.4-13.5 QB GLU 99 - QD2 LEU 396 far 0 92 0 - 7.6-14.1 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 8.8-14.6 QG PRO 126 - QD2 LEU 396 far 0 99 0 - 9.8-19.4 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 8 assignments used, quality = 0.23: HG2 PRO 97 + QD2 LEU 96 OK 23 85 28 100 2.3-6.0 2.3/3327=80, 2.3/3413=71...(13) HG2 PRO 97 - QD2 LEU 396 far 0 85 0 - 6.1-13.5 HB2 GLN 64 - QD2 LEU 396 far 0 83 0 - 7.0-14.0 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 7.0-12.7 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.7-10.0 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 8.1-13.0 QG GLU 125 - QD2 LEU 396 far 0 100 0 - 9.3-18.1 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 9.8-12.5 Violated in 20 structures by 0.99 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 5.07 A increased from 4.27 A): 2 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.6-5.1 2.1/252=99, 3.9/240=77...(13) QB TYR 52 + QD2 LEU 396 OK 25 100 28 91 4.9-7.3 2.1/8339=56, ~8340=42...(7) HB2 ASP 120 - QD2 LEU 96 poor 16 85 30 64 5.2-7.0 3957/1753=64 HB2 ASP 120 - QD2 LEU 396 far 6 85 8 - 4.2-13.1 Violated in 0 structures by 0.00 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 4.41 A increased from 3.71 A): 2 out of 15 assignments used, quality = 0.98: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 2.4-4.5 3413=92, 1.8/3327=87...(19) HD3 PRO 58 + QD2 LEU 96 OK 76 97 80 98 3.0-5.8 3.0/8178=57...(19) HD3 PRO 58 - QD2 LEU 396 poor 16 97 28 59 2.6-10.6 40/252=25, 2160/240=15...(11) HA3 GLY 94 - QD2 LEU 96 far 9 90 10 - 4.6-7.1 HD2 PRO 97 - QD2 LEU 396 far 7 93 8 - 4.2-11.4 HA GLU 54 - QD2 LEU 96 far 7 65 10 - 3.5-6.7 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 5.4-9.7 HA GLU 113 - QD2 LEU 396 far 0 99 0 - 5.9-13.4 HA3 GLY 94 - QD2 LEU 396 far 0 90 0 - 6.0-14.2 HA GLU 54 - QD2 LEU 396 far 0 65 0 - 6.2-10.3 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.3-7.9 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 7.6-9.6 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 8.9-12.4 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 8.9-12.0 HD2 PRO 126 - QD2 LEU 96 far 0 87 0 - 9.1-14.8 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 3.0-4.9 3500/2.1=95, 3502=82...(26) HA GLN 101 - QD2 LEU 396 far 0 99 0 - 7.9-14.7 Violated in 0 structures by 0.00 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 1.4-3.2 3949/2.1=71, 2.1/1754=66...(18) QD2 LEU 96 - QG2 VAL 419 far 0 100 0 - 4.8-10.1 Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 1.9-3.5 2.1/1753=68, 3319/2.1=67...(16) QD1 LEU 96 - QG2 VAL 419 far 0 95 0 - 6.0-12.0 Violated in 4 structures by 0.06 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 12 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 94 100 98 96 1.5-3.3 2.3/2140=33, 2.3/2131=32...(16) QG GLU 54 - QG2 VAL 119 far 10 100 10 - 2.7-9.0 HG2 PRO 97 - QG2 VAL 419 far 0 87 0 - 4.5-15.4 HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 4.7-7.4 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 5.7-13.2 HG2 PRO 58 - QG2 VAL 419 far 0 100 0 - 6.7-14.6 HB2 GLN 64 - QG2 VAL 419 far 0 89 0 - 7.6-15.6 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 7.9-10.9 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 8.4-12.1 HB VAL 119 - QG2 VAL 419 far 0 100 0 - 8.9-16.0 HG3 GLU 67 - QG2 VAL 419 far 0 96 0 - 9.1-19.7 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 2 assignments used, quality = 0.83: QD ARG 123 + QG2 VAL 119 OK 83 85 100 98 2.2-4.1 4025=84, 4028/2.1=44...(6) QD ARG 123 - QG2 VAL 419 far 0 85 0 - 7.9-13.4 Violated in 2 structures by 0.01 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 2.4-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 4.56 A increased from 3.84 A): 1 out of 11 assignments used, quality = 0.91: HD3 PRO 58 + QG2 VAL 119 OK 91 93 98 100 2.0-4.5 2156=84, 1.8/2145=77...(14) HA GLU 54 - QG2 VAL 119 far 15 100 15 - 3.2-8.3 HD2 PRO 97 - QG2 VAL 419 far 14 97 15 - 3.8-13.2 HD3 PRO 98 - QG2 VAL 419 far 12 99 13 - 2.9-16.9 HD2 PRO 97 - QG2 VAL 119 far 12 97 13 - 4.5-6.7 HD3 PRO 58 - QG2 VAL 419 far 0 93 0 - 5.2-13.8 HA GLU 54 - QG2 VAL 419 far 0 100 0 - 6.8-12.9 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 7.8-10.0 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 8.3-12.2 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 9.6-15.6 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 10.0-12.3 Violated in 5 structures by 0.09 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.49 A increased from 4.00 A): 1 out of 6 assignments used, quality = 0.93: HA ALA 116 + QG2 VAL 119 OK 93 93 100 100 2.1-4.6 3959/2.1=91, 624/806=60...(12) HD2 PRO 98 - QG2 VAL 419 far 12 95 13 - 2.6-17.3 HA ALA 115 - QG2 VAL 119 far 3 68 5 - 4.7-7.7 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 7.7-10.7 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 8.5-10.5 HA ALA 116 - QG2 VAL 419 far 0 93 0 - 9.2-15.0 Violated in 2 structures by 0.01 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 2 out of 9 assignments used, quality = 0.98: HD2 PRO 58 + QG2 VAL 119 OK 97 99 98 100 1.8-3.8 2145=70, 1.8/1758=63...(14) HA LEU 96 + QG2 VAL 119 OK 23 85 30 89 3.9-5.6 3.7/1753=60, 3.7/1754=60...(4) HA LEU 96 - QG2 VAL 419 far 0 85 0 - 4.7-12.9 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 4.8-10.0 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.0-9.1 HD2 PRO 58 - QG2 VAL 419 far 0 99 0 - 6.2-13.7 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.4-9.3 HA ALA 63 - QG2 VAL 419 far 0 90 0 - 7.7-13.5 HA ALA 63 - QG2 VAL 119 far 0 90 0 - 9.3-13.4 Violated in 2 structures by 0.01 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 99 2.6-3.4 3.0/806=65, 4027/4025=46...(11) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 7.4-11.1 HA ASP 120 - QG2 VAL 419 far 0 89 0 - 8.4-16.1 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): 1 out of 7 assignments used, quality = 0.81: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 - QG2 THR 356 far 5 100 5 - 1.9-11.9 HA ALA 61 - QG2 THR 56 far 2 100 3 - 3.2-5.7 HB THR 56 - QG2 THR 356 far 2 81 3 - 2.7-10.2 HA ARG 123 - QG2 THR 356 far 0 92 0 - 5.5-14.3 HA LEU 122 - QG2 THR 356 far 0 100 0 - 7.5-17.6 HA ARG 123 - QG2 THR 56 far 0 92 0 - 8.6-13.9 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.50 A increased from 5.06 A): 4 out of 11 assignments used, quality = 0.93: HD3 PRO 58 + QG2 THR 56 OK 61 81 85 90 5.0-6.4 4.8/827=70, 859/865=41...(6) HA GLU 54 + QG2 THR 56 OK 60 100 60 100 3.8-6.8 813/818=71, 2184/248=63...(8) HD3 PRO 58 + QG2 THR 356 OK 44 81 60 90 2.9-11.2 2111/111=79, 40/248=26...(9) HD2 PRO 97 + QG2 THR 56 OK 21 87 33 76 4.6-7.3 40/248=46, 3423/236=34...(5) HA GLU 54 - QG2 THR 356 far 12 100 13 - 4.9-9.9 HD2 PRO 97 - QG2 THR 356 far 9 87 10 - 5.0-10.0 HA ARG 48 - QG2 THR 356 far 0 100 0 - 7.9-16.6 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 8.4-10.6 HD3 PRO 98 - QG2 THR 356 far 0 100 0 - 8.4-13.9 HD2 PRO 126 - QG2 THR 356 far 0 93 0 - 9.2-20.7 HA ARG 48 - QG2 THR 56 far 0 100 0 - 10.0-12.3 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 9 assignments used, quality = 0.80: HG3 GLU 60 + QG2 THR 56 OK 80 81 100 100 1.4-2.9 2229=72, 1.8/2231=68...(14) HG3 GLU 60 - QG2 THR 356 far 4 81 5 - 1.5-10.7 HB2 PRO 58 - QG2 THR 356 far 0 87 0 - 4.7-11.7 HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.2-7.6 HG2 GLU 67 - QG2 THR 356 far 0 100 0 - 7.7-18.1 HG2 GLN 101 - QG2 THR 356 far 0 100 0 - 8.9-12.8 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 9.0-10.5 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.9-13.1 HG2 GLU 114 - QG2 THR 356 far 0 92 0 - 10.0-19.8 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 11 assignments used, quality = 0.99: QG GLU 53 + QG2 THR 56 OK 94 100 95 100 1.9-5.0 2078=71, 2.5/2081=45...(17) HB2 GLU 60 + QG2 THR 56 OK 73 76 98 99 1.5-3.9 2236=56, 1.8/2233=56...(15) QG GLU 53 - QG2 THR 356 far 5 100 5 - 2.8-10.8 HB3 GLN 64 - QG2 THR 356 far 2 99 3 - 4.1-15.6 HB2 GLU 60 - QG2 THR 356 far 2 76 3 - 3.5-9.7 HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.5-8.7 HB2 LEU 118 - QG2 THR 356 far 0 63 0 - 6.8-17.5 QB GLU 67 - QG2 THR 356 far 0 65 0 - 7.5-15.8 HB2 LEU 68 - QG2 THR 356 far 0 93 0 - 8.0-18.8 QB GLU 67 - QG2 THR 56 far 0 65 0 - 9.0-11.6 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.8-13.2 Violated in 1 structures by 0.01 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 4.17 A increased from 3.51 A): 2 out of 12 assignments used, quality = 0.97: HB3 GLU 60 + QG2 THR 56 OK 93 98 95 100 1.7-4.8 2233=96, 1.8/2236=81...(16) HB2 GLU 53 + QG2 THR 56 OK 57 78 73 100 2.7-5.2 1.8/2081=72, 2.5/2078=70...(14) QB ARG 123 - QG2 THR 356 far 8 78 10 - 3.8-12.7 HB2 GLU 53 - QG2 THR 356 far 6 78 8 - 2.5-11.8 HB3 GLU 60 - QG2 THR 356 far 5 98 5 - 2.3-10.6 QB GLU 54 - QG2 THR 356 far 2 78 3 - 3.4-10.5 QB GLU 54 - QG2 THR 56 far 0 78 0 - 4.9-7.3 QB ARG 123 - QG2 THR 56 far 0 78 0 - 7.0-11.8 HB2 ARG 103 - QG2 THR 356 far 0 100 0 - 7.7-16.3 HB2 GLU 113 - QG2 THR 356 far 0 81 0 - 8.8-17.2 HB2 GLU 113 - QG2 THR 56 far 0 81 0 - 9.4-15.0 HG LEU 93 - QG2 THR 356 far 0 100 0 - 10.0-14.5 Violated in 1 structures by 0.01 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 12 assignments used, quality = 0.25: QB ALA 61 + QG2 THR 56 OK 25 76 35 94 2.9-5.2 1600=71, 244/248=39...(6) QB ALA 61 - QG2 THR 356 far 4 76 5 - 2.5-8.9 HG LEU 122 - QG2 THR 356 far 0 87 0 - 5.9-17.9 HB3 GLU 125 - QG2 THR 356 far 0 85 0 - 6.2-19.1 HB2 ARG 124 - QG2 THR 356 far 0 85 0 - 6.5-18.1 HG LEU 118 - QG2 THR 356 far 0 87 0 - 7.5-16.6 HB3 GLU 113 - QG2 THR 356 far 0 100 0 - 7.8-17.0 HB3 GLU 113 - QG2 THR 56 far 0 100 0 - 8.0-14.9 HB3 PRO 112 - QG2 THR 356 far 0 99 0 - 8.5-13.9 HB3 ARG 103 - QG2 THR 356 far 0 100 0 - 8.7-17.7 QB ARG 46 - QG2 THR 356 far 0 99 0 - 8.9-18.4 HB3 PRO 112 - QG2 THR 56 far 0 99 0 - 9.8-11.5 Violated in 20 structures by 0.71 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 5.36 A increased from 4.77 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 52 + QG2 THR 56 OK 100 100 100 100 1.4-5.3 2.2/248=88, 236=80...(11) QE TYR 52 + QG2 THR 356 OK 28 100 58 48 2.8-7.0 236=20, 400/827=20...(5) Violated in 0 structures by 0.00 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 5.48 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.97: HE22 GLN 64 + QG2 THR 56 OK 97 99 98 100 4.3-5.8 928=99, 1.7/919=94...(5) HE22 GLN 64 - QG2 THR 356 far 5 99 5 - 1.6-13.5 HZ PHE 92 - QG2 THR 56 far 5 65 8 - 5.8-8.4 HZ PHE 92 - QG2 THR 356 lone 3 65 45 9 4.1-10.5 115/1769=8 Violated in 2 structures by 0.02 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 4 assignments used, quality = 0.00: H ILE 100 - QG2 THR 356 far 0 90 0 - 7.2-13.1 H ILE 100 - QG2 THR 56 far 0 90 0 - 7.8-11.1 QE PHE 47 - QG2 THR 356 far 0 76 0 - 8.7-15.0 H ARG 103 - QG2 THR 356 far 0 97 0 - 8.9-15.9 Violated in 20 structures by 3.34 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 64 - QG2 THR 56 far 11 76 15 - 3.8-5.4 HE21 GLN 64 - QG2 THR 356 far 4 76 5 - 1.1-12.5 Violated in 19 structures by 0.74 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.91 A increased from 3.68 A): 1 out of 8 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 2.3-3.8 4.0=95, 3.0/111=75...(11) H HIS 51 - QG2 THR 56 far 4 83 5 - 4.4-8.8 H THR 56 - QG2 THR 356 far 3 60 5 - 4.2-9.9 H HIS 51 - QG2 THR 356 far 0 83 0 - 5.0-13.7 H ALA 117 - QG2 THR 356 far 0 92 0 - 5.2-15.5 H ALA 63 - QG2 THR 356 far 0 89 0 - 5.2-12.1 H ALA 63 - QG2 THR 56 far 0 89 0 - 5.8-8.0 H ALA 117 - QG2 THR 56 far 0 92 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.50 A increased from 5.06 A): 1 out of 8 assignments used, quality = 0.60: HE1 HIS 51 + QG2 THR 56 OK 60 78 88 88 5.2-7.7 258/2078=58, 260/2081=52...(4) H LEU 62 - QG2 THR 56 poor 18 90 20 - 5.1-6.9 HE1 HIS 51 - QG2 THR 356 far 14 78 18 - 3.2-13.4 H GLN 64 - QG2 THR 56 far 7 99 8 - 5.8-8.4 H GLN 64 - QG2 THR 356 far 5 99 5 - 4.1-13.6 H LEU 62 - QG2 THR 356 far 5 90 5 - 4.7-10.7 H LEU 93 - QG2 THR 356 far 0 100 0 - 8.5-12.3 H LEU 93 - QG2 THR 56 far 0 100 0 - 9.0-10.2 Violated in 14 structures by 0.30 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.95: H GLU 53 + QG2 THR 56 OK 93 95 100 98 1.7-4.1 2093/2078=64...(8) H GLU 54 + QG2 THR 56 OK 31 100 33 96 4.1-6.4 4.5/2078=58, 4.7/2081=51...(8) H GLU 53 - QG2 THR 356 far 12 95 13 - 1.8-11.4 H GLU 54 - QG2 THR 356 far 10 100 10 - 4.1-11.7 Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 5.04 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.94: H GLU 60 + QG2 THR 56 OK 94 99 95 100 2.8-5.8 865=96, 2250/2236=77...(8) H GLU 60 - QG2 THR 356 far 5 99 5 - 4.5-8.7 H CYS 69 - QG2 THR 356 far 0 100 0 - 9.7-18.1 Violated in 3 structures by 0.07 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 25 39 100 63 1.9-2.7 1915/2.1=10...(17) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 4.4-8.3 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 7.3-9.5 QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 8.9-12.0 QD1 LEU 73 - QD2 LEU 373 far 0 99 0 - 9.7-18.1 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 5 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.9-2.7 1894=78, 1895/2.1=75...(17) QD2 LEU 87 + QD2 LEU 73 OK 87 87 100 100 1.4-1.8 3134=87, 2.1/3133=57...(31) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 6.7-8.6 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 6.9-10.3 QD2 LEU 87 - QD2 LEU 373 far 0 87 0 - 9.0-18.9 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 3 assignments used, quality = 0.39: ?HB3 LEU 73 + QD2 LEU 73 OK 39 87 100 45 1.9-2.7 191/198=21, 853/2.1=10...(6) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 7.2-9.2 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.97 A increased from 3.35 A): 3 out of 13 assignments used, quality = 1.00: QE MET 83 + QD2 LEU 73 OK 100 100 100 100 2.6-3.9 2937=99, 8122/2.1=95...(23) QB LEU 84 + QD2 LEU 73 OK 63 87 73 100 3.4-5.4 2938=81, 2.3/3067=78...(23) HB2 LEU 86 + QD2 LEU 73 OK 29 98 30 99 2.8-5.8 3055/3068=65...(10) HG2 ARG 78 - QD2 LEU 73 far 2 99 3 - 4.4-8.9 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 5.1-7.4 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 6.5-8.1 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 6.7-7.7 HB2 LEU 45 - QD2 LEU 373 far 0 87 0 - 7.8-28.9 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 8.0-11.2 QB ARG 48 - QD2 LEU 373 far 0 96 0 - 8.4-22.8 QB LEU 84 - QD2 LEU 373 far 0 87 0 - 8.4-15.3 HG2 ARG 70 - QD2 LEU 373 far 0 62 0 - 8.9-20.2 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 4.20 A increased from 3.36 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.5-4.1 4.1=100 HD2 ARG 70 - QD2 LEU 73 far 2 99 3 - 4.4-8.7 QD ARG 46 - QD2 LEU 373 far 0 79 0 - 7.6-25.3 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 8.7-10.8 HD2 ARG 70 - QD2 LEU 373 far 0 99 0 - 8.9-20.4 HB2 PHE 50 - QD2 LEU 73 far 0 67 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 4.46 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.92: HA MET 83 + QD2 LEU 73 OK 92 92 100 100 2.6-4.4 2973=93, 3062/3068=66...(20) HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.50 A increased from 5.23 A): 1 out of 4 assignments used, quality = 0.71: HA LEU 86 + QD2 LEU 73 OK 71 89 80 100 5.4-6.3 4.0/3068=83, 3.0/1101=80...(8) HA GLU 67 - QD2 LEU 73 far 5 99 5 - 6.1-9.3 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 8.2-10.0 HA GLU 67 - QD2 LEU 373 far 0 99 0 - 9.0-18.7 Violated in 19 structures by 0.32 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.89 A increased from 4.11 A): 3 out of 3 assignments used, quality = 0.93: H LEU 86 + QD2 LEU 73 OK 72 72 100 100 4.0-4.9 1101=73, 4.3/3068=66...(15) HD1 TRP 72 + QD2 LEU 73 OK 53 96 55 100 4.5-5.9 2.6/1791=67, 225/3.1=62...(14) HZ PHE 47 + QD2 LEU 73 OK 49 92 70 77 4.5-6.2 8274/3133=61...(3) Violated in 0 structures by 0.00 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 2 out of 8 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.3-4.4 198=90, 2.5/207=69...(23) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 2.7-4.2 2.4/218=70, 2.5/198=66...(22) H TRP 72 - QD2 LEU 73 poor 17 70 25 - 4.0-5.8 QE PHE 47 - QD2 LEU 73 poor 13 100 35 39 4.3-5.8 318/3133=18, 2.2/1786=17 H GLU 67 - QD2 LEU 73 far 0 87 0 - 6.4-9.3 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 9.6-18.6 HH2 TRP 72 - QD2 LEU 373 far 0 64 0 - 9.6-23.6 HZ2 TRP 72 - QD2 LEU 373 far 0 99 0 - 9.9-24.9 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 3 assignments used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 3.3-3.9 1102=100, 1106/3134=77...(15) H ARG 46 - QD2 LEU 373 far 0 67 0 - 8.7-27.3 H ARG 46 - QD2 LEU 73 far 0 67 0 - 9.1-10.8 Violated in 0 structures by 0.00 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 2.7-4.1 106=95, 1936/2.1=65...(17) H ARG 78 - QD2 LEU 73 far 0 59 0 - 6.0-7.8 Violated in 2 structures by 0.01 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 3.8-4.9 1001=100, 290/1789=79...(9) H ARG 48 - QD2 LEU 73 far 0 87 0 - 7.4-9.8 Violated in 0 structures by 0.00 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 3.0-5.1 262=86, 2.8/198=80...(20) Violated in 2 structures by 0.00 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 7 assignments used, quality = 0.95: H ALA 42 + QB ALA 42 OK 91 100 100 91 2.0-2.1 700=87, 4.6/698=15...(5) H ALA 43 + QB ALA 42 OK 52 78 100 67 2.4-3.0 3.6=44, 4.6/700=18...(5) H VAL 119 - QB ALA 402 far 0 43 0 - 6.5-23.9 HE21 GLN 71 - QB ALA 42 far 0 89 0 - 7.4-10.0 H VAL 119 - QB ALA 102 far 0 43 0 - 7.8-9.9 H GLU 85 - QB ALA 342 far 0 99 0 - 9.0-25.1 HE21 GLN 71 - QB ALA 342 far 0 89 0 - 9.2-30.8 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.52 A increased from 4.01 A): 1 out of 5 assignments used, quality = 0.56: H GLN 101 + QB ALA 102 OK 56 61 100 91 4.1-4.5 457/2.9=79, 3438/3448=44 H GLY 127 - QB ALA 102 far 0 52 0 - 6.3-17.6 H ALA 116 - QB ALA 402 far 0 67 0 - 7.6-23.3 H GLY 127 - QB ALA 402 far 0 52 0 - 8.3-29.9 H LEU 68 - QB ALA 42 far 0 100 0 - 9.4-10.9 Violated in 2 structures by 0.00 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 2.6-3.0 242=97, 230/2.9=52...(8) H ILE 100 - QB ALA 102 far 0 100 0 - 3.9-5.1 H TRP 72 - QB ALA 42 far 0 47 0 - 6.7-8.4 QE PHE 47 - QB ALA 42 far 0 67 0 - 8.5-10.0 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 9.1-10.0 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 2.0-2.2 2.9=100 H GLY 106 - QB ALA 102 far 0 76 0 - 4.4-5.7 H LEU 45 - QB ALA 42 far 0 47 0 - 4.5-5.2 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.46 A increased from 4.20 A): 2 out of 8 assignments used, quality = 0.92: QG GLN 105 + QB ALA 102 OK 76 78 98 100 3.6-4.9 4095/2.1=87, ~1587=61...(10) HB2 PRO 98 + QB ALA 102 OK 65 81 100 81 2.2-4.7 2.3/3448=64, ~3437=37, ~484=17 HG2 GLN 101 - QB ALA 102 far 0 100 0 - 5.2-6.0 HG2 GLU 114 - QB ALA 402 far 0 96 0 - 8.2-27.4 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 9.2-21.0 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 9.6-11.5 HG2 GLU 85 - QB ALA 342 far 0 60 0 - 9.6-22.7 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 2 out of 11 assignments used, quality = 0.83: QD ARG 46 + QB ALA 42 OK 68 99 98 70 2.3-4.2 694/3.6=42, 1580/2.1=34 QD ARG 103 + QB ALA 102 OK 47 66 80 88 2.6-5.7 3560/242=64...(3) QD ARG 124 - QB ALA 402 far 1 38 3 - 4.2-21.9 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 6.8-8.1 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 6.9-7.4 QD ARG 124 - QB ALA 102 far 0 38 0 - 8.5-13.3 HA LEU 73 - QB ALA 42 far 0 96 0 - 8.8-9.8 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 9.1-12.0 HD2 ARG 70 - QB ALA 342 far 0 85 0 - 9.2-29.3 QD ARG 103 - QB ALA 402 far 0 66 0 - 9.4-25.1 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 9.9-14.3 Violated in 1 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.1-3.7 3.6=100 ?HB3 LEU 73 - HD3 ARG 44 poor 19 58 33 - 5.2-7.1 HG3 ARG 70 - HD3 ARG 344 far 7 100 8 - 5.1-26.9 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 7.5-9.6 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 15 85 18 - 5.2-7.1 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.92: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 1.9-3.5 3.6=100 ?HB3 LEU 73 - HD3 ARG 44 poor 15 39 38 - 5.2-7.1 QD1 LEU 73 - HD3 ARG 44 far 5 100 5 - 4.4-7.7 QD1 LEU 73 - HD3 ARG 344 far 0 100 0 - 8.9-25.6 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 4 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 HD3 ARG 70 - HD3 ARG 344 far 2 60 3 - 4.8-29.5 HD3 PRO 75 - HD3 ARG 344 far 0 92 0 - 6.9-29.0 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 7.7-11.0 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 - 7.0-8.8 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 9.7-12.5 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 6 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.0-4.2 3.6=100 HG3 ARG 70 - HD2 ARG 344 far 7 100 8 - 3.5-27.5 HB3 LYS 80 - HD2 ARG 344 far 2 60 3 - 3.2-27.4 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 8.1-10.2 QB ALA 63 - HD2 ARG 344 far 0 78 0 - 9.8-18.9 Violated in 1 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 far 4 87 5 - 4.2-9.3 QD1 LEU 73 - HB2 ARG 344 far 0 87 0 - 9.4-26.5 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 47 68 95 73 2.9-5.4 5.3/256=38, 2643/4.0=34...(4) QB PRO 40 - HB2 ARG 44 poor 11 100 35 31 4.3-6.6 251/256=18, 1812/1.8=15 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 2.0-4.2 3.6=100 HD3 ARG 70 - HB2 ARG 344 far 2 63 3 - 4.2-31.4 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 8.0-11.2 HD3 PRO 75 - HB2 ARG 344 far 0 93 0 - 8.4-31.0 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 2 assignments used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 2.0-3.6 1.8/1810=82, 4.1/1846=53...(9) HD3 ARG 66 - HA ARG 344 far 0 99 0 - 6.3-22.6 Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.99 A increased from 4.70 A): 1 out of 3 assignments used, quality = 0.98: HB2 PHE 47 + HA ARG 44 OK 98 99 100 98 3.4-5.3 1.8/1809=79, 674/1846=55...(8) QD ARG 46 - HA ARG 44 far 2 71 3 - 5.2-6.6 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 8.2-10.8 Violated in 2 structures by 0.02 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 4 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 0 89 0 - 6.2-8.7 HB3 LYS 80 - HB3 ARG 344 far 0 100 0 - 6.7-27.5 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 2.3-3.0 3.0=100 HB3 TRP 72 + HB3 ARG 44 OK 60 68 95 92 3.0-6.1 3.9/226=35, 2643/4.0=33...(10) QB PRO 40 + HB3 ARG 44 OK 36 100 80 46 4.1-6.8 1567/226=30, 251/261=13...(4) Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 1 out of 4 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 1.9-3.5 3.6=100 HB2 CYS 69 - HB3 ARG 44 lone 2 92 23 12 5.7-8.7 200/206=11 HB3 ASP 37 - HB3 ARG 44 far 0 76 0 - 8.9-14.5 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 10.0-12.3 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 2.3-3.0 3.0=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 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 44 far 2 84 3 - 5.0-8.4 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 8.5-10.4 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 2.2-2.9 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): 0 out of 8 assignments used, quality = 0.00: QD LYS 80 - HD2 ARG 344 far 2 100 3 - 2.8-25.1 HG2 ARG 70 - HD2 ARG 344 far 2 100 3 - 4.7-29.1 HB2 LEU 45 - HD2 ARG 44 far 0 97 0 - 5.3-8.2 QB LEU 84 - HD2 ARG 344 far 0 97 0 - 6.7-23.6 QE MET 83 - HD2 ARG 344 far 0 63 0 - 7.7-26.9 QE MET 83 - HD2 ARG 44 far 0 63 0 - 8.3-10.7 HB2 LEU 86 - HD2 ARG 44 far 0 85 0 - 8.4-11.0 Violated in 19 structures by 1.75 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 4 assignments used, quality = 0.00: QB ARG 70 - HD2 ARG 344 far 7 100 8 - 4.7-24.5 QG PRO 75 - HD2 ARG 344 far 5 97 5 - 4.3-25.3 QB GLU 76 - HD2 ARG 344 far 0 93 0 - 7.5-30.4 QB GLN 82 - HD2 ARG 344 far 0 78 0 - 8.4-28.7 Violated in 19 structures by 10.81 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 81 - HD3 ARG 344 far 0 90 0 - 8.1-28.3 HG3 GLU 67 - HD3 ARG 344 far 0 87 0 - 8.3-28.2 HB2 MET 83 - HD3 ARG 44 far 0 90 0 - 8.6-10.5 HG3 GLU 113 - HD3 ARG 344 far 0 96 0 - 9.7-20.0 Violated in 20 structures by 3.82 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.97: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.3-3.0 3.0=100 QD1 LEU 73 - HG3 ARG 44 far 9 73 13 - 4.3-8.8 ?HB3 LEU 73 - HG3 ARG 44 far 5 43 13 - 4.9-7.8 QD1 LEU 73 - HG3 ARG 344 far 0 73 0 - 9.0-25.0 QD2 LEU 62 - HG3 ARG 344 far 0 85 0 - 9.1-16.4 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 2 85 3 - 4.9-7.8 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 6.7-9.3 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 4 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 ?HB3 LEU 73 - HG3 ARG 44 far 6 63 10 - 4.9-7.8 HB3 LYS 80 - HG3 ARG 344 far 3 100 3 - 4.8-27.1 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 6.5-9.0 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.50 A increased from 5.22 A): 1 out of 7 assignments used, quality = 0.79: QB ALA 43 + HG3 ARG 44 OK 79 85 98 95 3.3-5.9 3.6/707=74, 1825/3.0=57...(5) HG LEU 45 - HG3 ARG 44 poor 18 71 48 55 5.0-8.2 1949/4.8=48, 1825/3.0=13 ?HB3 LEU 73 - HG3 ARG 44 far 6 50 13 - 4.9-7.8 QG ARG 48 - HG3 ARG 44 lone 1 63 90 2 2.2-5.9 QG ARG 66 - HG3 ARG 344 far 0 100 0 - 6.5-19.8 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 8.1-11.3 QG ARG 74 - HG3 ARG 344 far 0 100 0 - 9.2-29.1 Violated in 17 structures by 0.29 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 2 out of 9 assignments used, quality = 0.97: QB ALA 43 + HB3 ARG 44 OK 97 99 100 98 3.9-5.3 716/4.0=78, 1824/3.0=43...(10) HG LEU 45 + HB3 ARG 44 OK 22 95 38 62 3.4-7.2 1949/4.6=57, 1824/3.0=10 ?HB3 LEU 73 - HB3 ARG 44 poor 11 48 23 - 5.2-8.8 QG ARG 48 - HB3 ARG 44 lone 1 90 23 7 3.3-7.9 1988/206=6 HG2 LYS 80 - HB3 ARG 344 far 0 83 0 - 5.6-27.4 QG ARG 66 - HB3 ARG 344 far 0 97 0 - 6.2-20.2 QG ARG 74 - HB3 ARG 344 far 0 90 0 - 7.6-30.0 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 8.4-11.2 QB ALA 43 - HB3 ARG 344 far 0 99 0 - 9.8-28.7 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 3 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 far 0 92 0 - 5.8-8.5 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.1 4.0=100 HB3 TRP 72 - HG3 ARG 44 poor 17 68 25 - 2.8-6.8 QB PRO 40 - HG3 ARG 44 far 15 100 15 - 3.9-7.7 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 5 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 ARG 70 - HG3 ARG 344 far 2 78 3 - 5.4-29.3 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 7.9-11.9 HD3 PRO 75 - HG3 ARG 344 far 0 99 0 - 8.3-28.9 HD3 PRO 75 - HG3 ARG 44 far 0 99 0 - 9.9-13.2 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): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-3.7 4.0=100 QB PRO 40 - HG2 ARG 44 far 10 100 10 - 3.8-8.0 HB3 TRP 72 - HG2 ARG 44 far 9 68 13 - 3.1-7.3 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 - 5.5-9.1 HB3 ASP 37 - HG2 ARG 44 far 0 60 0 - 9.2-15.6 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 9.8-13.0 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 3.1-5.6 2.6/1836=76, 5.0/186=68...(8) HZ PHE 47 - HD3 ARG 44 far 0 76 0 - 6.6-8.2 H LEU 86 - HD3 ARG 44 far 0 95 0 - 9.8-11.1 Violated in 10 structures by 0.05 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.99: HH2 TRP 72 + HD3 ARG 44 OK 92 92 100 100 2.8-4.4 2.5/186=91, 184/1.8=83...(9) HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 2.0-3.6 186=87, 185/1.8=81...(11) QE PHE 47 - HD3 ARG 44 poor 15 93 25 64 4.8-6.3 ~1837=48, 1838/1.8=15...(4) H GLU 67 - HD3 ARG 344 far 0 100 0 - 8.7-25.4 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 4.0-5.1 715/3.6=84, 3.0/1149=83...(8) 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 2.3-3.8 2.8/186=94, 253=76...(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 = 0.31: QD PHE 47 + HD2 ARG 44 OK 31 99 100 31 4.8-5.9 2.2/1838=17, 303/3.0=12, ~1833=5 Violated in 16 structures by 0.22 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 3 out of 4 assignments used, quality = 0.99: HH2 TRP 72 + HD2 ARG 44 OK 92 92 100 100 3.3-4.5 2.5/185=74, 184=74...(7) HZ2 TRP 72 + HD2 ARG 44 OK 87 87 100 100 2.2-4.1 186/1.8=86, 185=72...(11) QE PHE 47 + HD2 ARG 44 OK 44 93 63 76 5.0-6.4 2.2/1837=68, 1843/5.2=11...(4) H GLU 67 - HD2 ARG 344 far 0 100 0 - 7.4-25.4 Violated in 0 structures by 0.00 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 H ARG 66 - HD2 ARG 344 far 0 60 0 - 9.4-24.2 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 2.2-4.0 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 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.50 A increased from 5.19 A): 2 out of 2 assignments used, quality = 0.84: HD1 TRP 72 + HA ARG 44 OK 71 87 83 100 4.8-6.4 54/3.0=69, 1651/4.9=58...(10) HZ PHE 47 + HA ARG 44 OK 45 92 55 88 5.3-7.2 5.8/1810=48, 5.8/1809=48...(4) Violated in 0 structures by 0.00 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 2 out of 5 assignments used, quality = 0.99: HZ2 TRP 72 + HA ARG 44 OK 94 99 95 99 4.1-5.4 186/1149=69, 199/4.0=66...(10) QE PHE 47 + HA ARG 44 OK 88 97 98 92 3.4-5.5 4.4/1810=57, 4.4/1809=56...(7) H TRP 72 - HA ARG 44 far 9 95 10 - 5.6-7.2 H GLU 67 - HA ARG 344 far 0 60 0 - 8.3-24.1 H GLU 67 - HA ARG 44 far 0 60 0 - 9.6-10.6 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 2.7-2.8 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 3.3-4.5 676=76, 674/1810=67...(8) 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 4.2-5.2 663=99, 126/3.6=92...(6) 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 2.2-4.1 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 2.2-3.5 4.0=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 2.5-4.8 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 11 assignments used, quality = 1.00: QD PHE 92 + HA LEU 62 OK 100 100 100 100 1.6-4.7 147/779=80, 8289/2368=62...(20) HE22 GLN 59 - HA LEU 362 far 17 99 18 - 4.1-11.8 H PHE 50 - HA LEU 362 far 2 71 3 - 5.2-18.4 HZ PHE 92 - HA LEU 62 far 2 63 3 - 5.0-8.2 H PHE 50 - HA LEU 62 far 0 71 0 - 6.7-10.1 H PHE 50 - HA LEU 45 far 0 52 0 - 6.7-7.3 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 6.8-10.5 QD PHE 92 - HA LEU 362 far 0 100 0 - 6.8-9.3 H LEU 96 - HA LEU 362 far 0 92 0 - 7.0-15.9 H LEU 96 - HA LEU 62 far 0 92 0 - 7.0-10.7 HZ PHE 92 - HA LEU 362 far 0 63 0 - 8.0-11.6 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 = 1.00: HZ2 TRP 72 + HA LEU 73 OK 99 99 100 100 5.0-5.6 191/2.9=79, 198/4.1=72...(11) H TRP 72 + HA LEU 73 OK 95 96 100 99 4.7-5.1 291/3.6=78, 315/3.0=74...(6) QE PHE 47 - HA LEU 73 far 0 97 0 - 8.0-8.9 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 2.8-2.9 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 3.2-3.5 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 2.7-2.9 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 7.6-9.4 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 4 assignments used, quality = 0.72: H GLY 121 + HA LEU 118 OK 72 78 100 93 3.3-4.1 619=76, 1318/4004=29...(6) H VAL 104 - HA LEU 118 far 0 78 0 - 5.7-8.0 H ALA 115 - HA LEU 118 far 0 100 0 - 6.6-7.9 H GLY 128 - HA LEU 118 far 0 100 0 - 7.5-18.9 Violated in 1 structures by 0.01 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 1.6-4.5 5.0=100 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 4 assignments used, quality = 0.81: HE21 GLN 91 + HA GLN 91 OK 81 81 100 100 2.8-4.4 5.0=100 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 5.8-8.2 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 7.2-8.3 HE21 GLN 91 - HA GLN 391 far 0 81 0 - 10.0-21.6 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.50 A increased from 5.16 A): 1 out of 3 assignments used, quality = 0.92: H ALA 95 + HA GLN 91 OK 92 100 93 100 5.0-6.1 431/1861=86, 3.6/3220=71...(6) HE21 GLN 59 - HA GLN 391 far 0 100 0 - 6.6-16.8 HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.7-8.6 Violated in 14 structures by 0.19 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 1 out of 6 assignments used, quality = 0.90: H GLY 94 + HA GLN 91 OK 90 100 95 95 3.2-3.8 2.9/3220=49, 430/3.6=48...(6) H GLU 90 - HA GLN 91 far 0 63 0 - 4.9-5.5 H ALA 117 - HA GLN 391 far 0 92 0 - 5.2-19.4 H ALA 61 - HA GLN 391 far 0 93 0 - 7.9-15.5 H ALA 61 - HA GLN 91 far 0 93 0 - 8.6-11.3 H GLU 90 - HA GLN 391 far 0 63 0 - 9.5-23.9 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 6 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.9-2.9 3.0=100 H ALA 115 - HA GLN 391 far 0 92 0 - 6.0-20.7 H ARG 70 - HA GLN 391 far 0 57 0 - 8.6-23.2 H VAL 119 - HA GLN 391 far 0 60 0 - 9.7-20.9 H ALA 115 - HA GLN 91 far 0 92 0 - 9.7-11.1 H GLN 91 - HA GLN 391 far 0 93 0 - 9.9-22.9 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 6 assignments used, quality = 0.88: H LEU 93 + HA GLN 91 OK 88 92 98 99 3.8-4.7 421/3.6=78, 438/1861=72...(6) H LEU 62 - HA GLN 391 far 2 100 3 - 5.4-15.6 H GLN 64 - HA GLN 391 far 0 97 0 - 6.0-17.5 H LEU 62 - HA GLN 91 far 0 100 0 - 7.2-9.9 H LEU 45 - HA GLN 91 far 0 99 0 - 9.2-11.2 H GLN 64 - HA GLN 91 far 0 97 0 - 9.6-11.2 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 6 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 94 100 95 99 3.4-4.9 1188/3332=69...(10) QD PHE 92 + HA LEU 93 OK 93 93 100 100 1.9-3.9 3289/881=68, 440/3.0=66...(16) HE22 GLN 59 - HA LEU 393 far 4 87 5 - 3.3-17.1 HE22 GLN 59 - HA LEU 93 far 0 87 0 - 7.2-11.5 QD PHE 92 - HA LEU 393 far 0 93 0 - 7.3-14.0 H LEU 96 - HA LEU 393 far 0 100 0 - 7.4-17.6 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 9 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.5-4.5 431/3.6=89, 439/3.0=76...(13) HE21 GLN 101 + HA LEU 93 OK 99 100 100 99 2.5-5.0 1201/3332=68, 455/4.9=66...(8) HE21 GLN 59 - HA LEU 393 far 7 100 8 - 4.2-18.3 HE21 GLN 59 - HA LEU 93 far 0 100 0 - 7.8-11.8 H ALA 95 - HA LEU 393 far 0 100 0 - 8.7-17.7 H LEU 122 - HA LEU 93 far 0 68 0 - 9.2-11.4 HE21 GLN 101 - HA LEU 393 far 0 100 0 - 9.5-20.6 H GLY 57 - HA LEU 93 far 0 100 0 - 9.7-12.3 H GLY 57 - HA LEU 393 far 0 100 0 - 9.8-14.9 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 7 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.3-3.6 3.6=100 H ALA 117 - HA LEU 393 far 2 100 3 - 4.1-20.4 H ALA 61 - HA LEU 93 far 0 68 0 - 6.7-9.0 H GLU 90 - HA LEU 93 far 0 90 0 - 7.1-8.1 H ALA 117 - HA LEU 93 far 0 100 0 - 7.3-8.8 H ALA 61 - HA LEU 393 far 0 68 0 - 9.6-11.7 H GLY 94 - HA LEU 393 far 0 96 0 - 9.9-19.7 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 5 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-2.7 3.0=100 H LEU 62 - HA LEU 93 far 0 96 0 - 6.1-9.0 H LEU 62 - HA LEU 393 far 0 96 0 - 8.0-13.3 H GLN 64 - HA LEU 93 far 0 100 0 - 9.6-12.7 HE1 HIS 51 - HA LEU 93 far 0 68 0 - 9.8-13.2 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 3 assignments used, quality = 0.00: HA ALA 43 - HB3 LEU 45 far 0 78 0 - 5.8-7.1 HB3 SER 79 - HB3 LEU 345 far 0 60 0 - 7.0-34.7 HD2 PRO 75 - HB3 LEU 345 far 0 68 0 - 9.0-34.4 Violated in 20 structures by 2.33 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.9-4.0 665/1.8=90, 4.6=85...(8) H LEU 87 - HB3 LEU 345 far 0 96 0 - 8.3-31.9 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 2 assignments used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 3.4-3.6 4.0=91, 685/1.8=86...(11) H GLN 64 - HB3 LEU 345 far 0 97 0 - 9.2-27.6 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 7 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.1-2.7 883=99, 885/1.8=62...(12) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.1-2.7 685=91, 687/1.8=57...(13) H GLN 64 - HB2 LEU 362 far 0 100 0 - 4.3-12.6 H LEU 93 - HB2 LEU 62 far 0 98 0 - 4.5-9.7 H GLN 64 - HB2 LEU 62 far 0 100 0 - 4.7-6.8 H LEU 62 - HB2 LEU 362 far 0 99 0 - 4.8-10.5 H LEU 93 - HB2 LEU 362 far 0 98 0 - 5.5-14.9 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 3 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.0-3.5 665=91, 667/1.8=81...(9) H LEU 87 - HB2 LEU 345 far 0 96 0 - 9.8-32.0 H LEU 87 - HB2 LEU 62 far 0 95 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 3 out of 11 assignments used, quality = 0.82: HA PRO 112 + HB3 LEU 62 OK 58 76 78 99 1.8-7.1 2289/3.1=42, 3745/3.1=35...(22) HA GLN 59 + HB3 LEU 62 OK 34 100 35 98 3.9-5.2 2198/1.8=52, 2215/4.0=46...(14) HA LEU 89 + HB3 LEU 62 OK 34 81 63 68 3.0-7.9 3177/3.1=31, ~2314=25...(5) HA GLN 91 - HB3 LEU 362 far 5 95 5 - 1.8-17.2 HA GLN 59 - HB3 LEU 362 far 2 100 3 - 3.6-10.5 HA PRO 112 - HB3 LEU 362 far 0 76 0 - 5.5-12.1 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 6.3-11.6 HA LEU 89 - HB3 LEU 362 far 0 81 0 - 7.1-13.7 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 7.6-10.9 HA ALA 115 - HB3 LEU 362 far 0 83 0 - 8.2-16.8 HA ARG 46 - HB3 LEU 362 far 0 73 0 - 8.7-20.9 Violated in 6 structures by 0.18 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 4 out of 14 assignments used, quality = 1.00: HA GLN 59 + HB2 LEU 62 OK 99 100 100 99 2.6-3.6 2198=65, 2215/883=57...(14) HA ARG 46 + HB2 LEU 45 OK 55 73 78 97 4.0-5.5 2.9/665=68, ~667=42...(9) HA PRO 112 + HB2 LEU 62 OK 51 76 68 99 3.1-7.4 2289/3.1=43, 3745/3.1=35...(19) HA GLN 59 + HB2 LEU 362 OK 27 100 35 77 3.6-10.2 2196/3.1=21, 2198=16...(15) HA LEU 89 - HB2 LEU 62 poor 16 81 20 - 4.1-8.2 HA GLN 91 - HB2 LEU 362 far 2 95 3 - 3.4-16.1 HA PRO 112 - HB2 LEU 362 far 0 76 0 - 5.8-11.7 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 6.6-11.6 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 7.5-11.2 HA ALA 115 - HB2 LEU 362 far 0 83 0 - 7.8-16.1 HA LEU 89 - HB2 LEU 362 far 0 81 0 - 7.8-13.1 HA GLN 71 - HB2 LEU 345 far 0 78 0 - 7.8-35.8 HA GLN 82 - HB2 LEU 345 far 0 100 0 - 8.4-32.7 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 9.1-11.7 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 5 assignments used, quality = 0.00: HA ALA 43 - HB2 LEU 45 far 0 78 0 - 4.7-5.9 HA GLU 90 - HB2 LEU 362 far 0 95 0 - 6.1-17.5 HB3 SER 79 - HB2 LEU 345 far 0 60 0 - 7.6-34.0 HA GLU 90 - HB2 LEU 62 far 0 95 0 - 8.1-12.5 HD2 PRO 75 - HB2 LEU 345 far 0 68 0 - 8.7-34.1 Violated in 20 structures by 1.21 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.9-3.7 4.0=90, 883/1.8=87...(12) H LEU 93 - HB3 LEU 62 far 2 100 3 - 4.2-9.7 H LEU 62 - HB3 LEU 362 far 0 96 0 - 4.6-11.4 H GLN 64 - HB3 LEU 62 far 0 100 0 - 4.7-7.0 H GLN 64 - HB3 LEU 362 far 0 100 0 - 4.8-13.4 H LEU 93 - HB3 LEU 362 far 0 100 0 - 5.4-15.9 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 8 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.4-4.0 899=96, 176/883=72...(8) H ALA 117 - HB2 LEU 362 far 4 78 5 - 4.6-14.6 H ALA 63 - HB2 LEU 362 far 0 97 0 - 4.7-11.1 H HIS 51 - HB2 LEU 362 far 0 95 0 - 4.8-15.6 H ALA 117 - HB2 LEU 62 far 0 78 0 - 5.5-10.3 H HIS 51 - HB2 LEU 62 far 0 95 0 - 7.1-12.6 H GLU 90 - HB2 LEU 62 far 0 98 0 - 7.3-11.2 H GLU 90 - HB2 LEU 362 far 0 98 0 - 7.5-16.2 Violated in 1 structures by 0.01 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 3.5-5.1 3945=98, 4006/4013=85...(7) Violated in 5 structures by 0.07 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 2.9-4.1 4.6=94, 1884/1.8=77...(11) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.5-9.0 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 1.9-3.7 4006/3.1=79, 1879/1.8=73...(6) 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 2.0-3.8 4.6=94, 593/1326=78...(8) H LEU 118 - HB2 LEU 122 far 0 83 0 - 5.8-7.6 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 4.3-4.8 1319=87, 617/3986=83...(11) H VAL 104 + HB2 LEU 122 OK 49 98 80 62 3.7-6.5 726/3.1=31, 4.3/568=25...(4) H GLY 128 - HB2 LEU 122 far 0 89 0 - 5.8-14.9 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.79 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.74: HA LEU 86 + HB3 LEU 89 OK 74 100 90 83 3.8-4.6 408/1146=55...(3) Violated in 4 structures by 0.15 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 86 - HB2 LEU 89 poor 19 97 20 - 4.0-6.2 HA GLU 60 - HB2 LEU 389 far 0 76 0 - 8.0-16.3 HA LEU 118 - HB2 LEU 89 far 0 99 0 - 9.5-12.7 Violated in 16 structures by 1.07 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.1-4.0 4.3=100 H GLY 94 - HB2 LEU 89 far 0 96 0 - 6.9-9.0 H GLY 94 - HB2 LEU 389 far 0 96 0 - 7.0-21.5 H ALA 117 - HB2 LEU 89 far 0 100 0 - 7.1-10.4 H GLU 90 - HB2 LEU 389 far 0 90 0 - 9.3-20.5 H ALA 61 - HB2 LEU 89 far 0 68 0 - 10.0-11.8 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 8 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 2.1-3.0 4.3=100 H GLY 94 - HB3 LEU 89 far 0 87 0 - 6.0-9.2 H GLY 94 - HB3 LEU 389 far 0 87 0 - 7.1-22.8 H ALA 117 - HB3 LEU 89 far 0 100 0 - 7.9-10.9 H GLU 90 - HB3 LEU 389 far 0 97 0 - 8.9-21.7 H ALA 63 - HB3 LEU 89 far 0 60 0 - 9.1-12.2 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 1.9-2.7 2.1/1895=94, 2.1/1896=94...(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 3 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.1-3.1 2.1/1896=91, 2.1/1894=89...(16) 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 2.6-3.0 2.1/1895=92, 2.1/1894=89...(9) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 1 out of 11 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 2.3-4.6 8122/1896=94...(14) QB LEU 84 -?HB3 LEU 73 far 2 95 3 - 5.2-7.5 QD LYS 80 -?HB3 LEU 73 far 2 65 3 - 4.7-10.9 Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.50 A increased from 5.05 A): 1 out of 4 assignments used, quality = 0.98: HG3 MET 83 +?HB3 LEU 73 OK 98 98 100 100 3.8-5.5 3.3/1897=95...(8) Violated in 0 structures by 0.00 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 1 out of 4 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...(9) 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 4 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...(10) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 8.9-10.7 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 5 assignments used, quality = 0.99: HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 80 97 100 82 1.8-1.8 8277/3.1=37, 754/4.0=35...(6) HG LEU 73 +?HB3 LEU 73 OK 64 69 100 93 2.6-3.0 2.1/1920=43, 2.1/243=39...(7) QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 2 out of 22 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 1.8-3.8 8122/3.0=95, 1635/3.1=88...(18) QE MET 83 +?HB3 LEU 73 OK 86 90 100 95 2.3-4.6 1635/1920=44...(8) QB LEU 84 - HB2 LEU 73 far 7 95 8 - 5.0-7.5 HG2 ARG 78 - HB2 LEU 73 far 3 100 3 - 5.1-8.9 QB LEU 84 -?HB3 LEU 73 far 2 83 3 - 5.2-7.5 HG2 ARG 70 - HB2 LEU 73 far 2 73 3 - 4.7-7.9 QD LYS 80 -?HB3 LEU 73 far 1 55 3 - 4.7-10.9 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 5.4-10.4 HB3 ARG 74 - HB2 LEU 73 far 0 60 0 - 6.0-7.3 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 6.0-8.7 QD LYS 80 - HB2 LEU 373 far 0 65 0 - 6.1-19.9 QB ARG 48 - HB2 LEU 373 far 0 93 0 - 8.8-28.3 QB ARG 48 - HB2 LEU 73 far 0 93 0 - 9.5-11.6 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 15 assignments used, quality = 0.97: HG3 MET 83 + HB2 LEU 73 OK 93 93 100 100 2.5-4.8 2956/3.1=62, ~8123=48...(25) HG3 MET 83 +?HB3 LEU 73 OK 50 82 85 72 3.8-5.5 3.3/1902=40, 2956/243=34 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 6.8-8.6 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 7.5-9.2 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 8.2-10.9 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 8.3-9.6 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 8.9-12.4 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 9.2-11.7 QG GLU 90 - HB2 LEU 373 far 0 100 0 - 9.9-26.7 Violated in 0 structures by 0.00 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.94: HA ARG 70 +?HB3 LEU 73 OK 94 95 100 100 3.2-5.4 319/753=85, 3.0/991=76...(8) Violated in 0 structures by 0.00 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.97: HA ARG 70 + HB2 LEU 73 OK 94 95 100 100 2.7-5.7 1904/1.8=80, 2610/4.6=68...(7) HA ARG 70 +?HB3 LEU 73 OK 54 83 100 65 3.2-5.4 2610/998=41, 319/752=38 Violated in 0 structures by 0.00 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 2.1-2.9 753=100, 3.0/2649=91...(11) 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 2.8-3.7 4.0=100 H LEU 73 +?HB3 LEU 73 OK 86 89 100 96 2.1-2.9 752=45, 3.0/235=41...(8) H ARG 78 - HB2 LEU 73 far 0 63 0 - 5.8-7.4 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 2.3-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 87 92 100 95 2.6-3.0 1920/2.1=45, 243/2.1=43...(7) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.5-12.4 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 2 assignments 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...(10) 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 10 assignments used, quality = 1.00: QE MET 83 + HG LEU 73 OK 100 100 100 100 1.7-4.3 8122=94, 1635/2.1=91...(16) HG2 ARG 78 - HG LEU 73 far 2 99 3 - 4.6-10.8 QB LEU 84 - HG LEU 73 far 0 81 0 - 4.9-7.5 HG LEU 86 - HG LEU 73 far 0 60 0 - 5.1-9.4 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 5.5-9.2 HB3 ARG 74 - HG LEU 73 far 0 81 0 - 5.7-8.0 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.5-11.7 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 8.7-13.5 HB2 LEU 45 - HG LEU 373 far 0 81 0 - 9.6-36.0 QB ARG 48 - HG LEU 373 far 0 99 0 - 9.7-28.5 Violated in 1 structures by 0.01 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 0 97 0 - 7.0-10.7 HG2 PRO 40 - HG LEU 73 far 0 63 0 - 7.0-10.2 HB VAL 88 - HG LEU 73 far 0 63 0 - 7.6-10.3 HG2 GLU 41 - HG LEU 73 far 0 81 0 - 9.7-14.5 Violated in 20 structures by 2.08 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-3.7 4.3=100 HD2 ARG 70 - HG LEU 73 far 0 100 0 - 5.6-10.2 QD ARG 46 - HG LEU 373 far 0 76 0 - 8.9-31.6 QD ARG 46 - HG LEU 73 far 0 76 0 - 9.5-13.6 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 14 39 100 35 2.6-3.0 1777/2.1=17, 755/1936=9...(5) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 5.6-10.8 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 9 assignments used, quality = 0.98: QD1 LEU 84 + QD1 LEU 73 OK 89 93 98 98 1.6-3.0 2997=78, 3067/2.1=34...(19) QD1 LEU 87 + QD1 LEU 73 OK 67 93 75 95 1.7-3.8 3115=34, 3133/2.1=28...(26) ?HB3 LEU 73 + QD1 LEU 73 OK 50 96 100 52 2.1-3.1 1932/2.1=16, 209/1925=12...(9) QD2 LEU 45 - QD1 LEU 373 far 0 73 0 - 6.8-24.1 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 7.1-9.1 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 7.9-11.6 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 8.3-10.3 QD1 LEU 87 - QD1 LEU 373 far 0 93 0 - 9.5-18.7 QD1 LEU 84 - QD1 LEU 373 far 0 93 0 - 9.8-15.0 Violated in 1 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 2 out of 5 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.1-3.1 1895=70, 1896/2.1=64...(15) QD2 LEU 87 + QD1 LEU 73 OK 42 65 65 99 1.6-3.8 2.1/3115=46, 3134/2.1=36...(30) QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 6.1-9.7 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 6.9-10.4 QD2 LEU 87 - QD1 LEU 373 far 0 65 0 - 8.0-18.4 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 85 92 100 93 2.1-3.1 242=39, 1910/2.1=35...(8) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 7.2-10.7 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 2 out of 14 assignments used, quality = 0.99: QE MET 83 + QD1 LEU 73 OK 99 99 100 100 1.5-3.7 1635=99, 8122/2.1=78...(22) HG LEU 87 + QD1 LEU 73 OK 42 65 65 99 1.3-4.4 2.1/3115=53, 2.1/3110=45...(27) QB LEU 84 - QD1 LEU 73 far 10 68 15 - 3.0-5.1 HG LEU 86 - QD1 LEU 73 far 4 73 5 - 2.9-8.0 HB2 LEU 86 - QD1 LEU 73 far 2 89 3 - 3.3-7.6 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 4.2-8.4 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 4.5-7.1 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 6.2-10.2 QB ARG 48 - QD1 LEU 373 far 0 100 0 - 7.1-22.7 HB2 LEU 45 - QD1 LEU 373 far 0 68 0 - 7.8-28.1 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 8.4-11.7 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 8.9-12.7 HG LEU 86 - QD1 LEU 373 far 0 73 0 - 9.4-22.3 QB LEU 84 - QD1 LEU 373 far 0 68 0 - 10.0-14.2 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 5 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 3.2-3.8 4.1=90, 2.9/1895=58...(35) QD ARG 74 - QD1 LEU 73 far 6 60 10 - 4.1-6.0 HD2 ARG 70 - QD1 LEU 73 far 5 100 5 - 3.1-8.4 QD ARG 46 - QD1 LEU 373 far 0 57 0 - 6.9-25.0 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.78: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 1.9-3.9 2940=78, 4.0/2997=76...(16) HA VAL 88 - QD1 LEU 73 far 0 71 0 - 5.8-8.2 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.2-12.0 HA LEU 45 - QD1 LEU 373 far 0 78 0 - 8.5-27.4 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 5.44 A increased from 4.58 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QD1 LEU 73 OK 100 100 100 100 2.8-5.7 2973/2.1=97, 2972=96...(16) Violated in 1 structures by 0.02 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.54: HE3 TRP 72 + QD1 LEU 73 OK 54 100 55 98 2.8-6.3 211/2.1=52, 1934/2.1=51...(15) HZ3 TRP 72 - QD1 LEU 73 far 15 85 18 - 3.0-6.3 Violated in 18 structures by 0.98 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 2 out of 8 assignments used, quality = 0.62: H TRP 72 + QD1 LEU 73 OK 50 76 70 95 2.9-6.4 4.7/1928=43, 1341/2.1=37...(10) HZ2 TRP 72 + QD1 LEU 73 OK 22 100 23 100 2.9-6.1 198/2.1=72, 191/3.1=53...(25) HH2 TRP 72 - QD1 LEU 73 far 6 60 10 - 2.8-6.3 QE PHE 47 - QD1 LEU 73 far 5 100 5 - 4.5-6.9 H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.4-9.8 HZ2 TRP 72 - QD1 LEU 373 far 0 100 0 - 8.3-24.2 HH2 TRP 72 - QD1 LEU 373 far 0 60 0 - 8.5-23.2 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 9.1-18.7 Violated in 7 structures by 0.14 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 5.50 A increased from 4.99 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 73 OK 100 100 100 100 3.8-5.5 1103=100, 1102/2.1=95...(12) H ARG 46 - QD1 LEU 73 far 0 73 0 - 8.2-12.0 H ARG 46 - QD1 LEU 373 far 0 73 0 - 8.3-26.7 Violated in 2 structures by 0.01 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 4.54 A increased from 3.64 A): 1 out of 1 assignment used, quality = 0.99: H LEU 73 + QD1 LEU 73 OK 99 100 100 100 1.7-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.8-4.5 1002=82, 3.6/1922=77...(11) H ARG 48 - QD1 LEU 73 far 0 73 0 - 7.0-10.7 H ARG 48 - QD1 LEU 373 far 0 73 0 - 9.9-24.9 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 2 assignments used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 73 - QD1 LEU 373 far 0 99 0 - 9.7-18.1 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 6 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 85 97 100 87 1.9-2.7 8229/3134=44...(7) QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 6.1-8.4 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 7.3-10.6 QD1 LEU 45 - QD2 LEU 373 far 0 86 0 - 7.6-25.9 QD2 LEU 93 - QD2 LEU 73 far 0 99 0 - 9.6-10.6 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 8 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 99 100 100 100 1.6-2.9 3133=60, 2.1/3134=59...(32) QD1 LEU 84 + QD2 LEU 73 OK 87 100 88 100 1.7-3.8 3067=78, 8312/2.1=76...(20) ?HB3 LEU 73 + QD2 LEU 73 OK 63 94 100 67 1.9-2.7 1918/2.1=22, 209/211=14...(11) QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 6.6-8.5 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 6.9-10.7 QD2 LEU 45 - QD2 LEU 373 far 0 95 0 - 7.7-24.4 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 8.0-9.2 QD1 LEU 84 - QD2 LEU 373 far 0 100 0 - 8.3-15.9 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.26 A increased from 4.01 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 87 +?HB3 LEU 73 OK 99 100 100 99 1.5-4.2 3133/1894=79...(15) QD1 LEU 84 +?HB3 LEU 73 OK 95 100 95 100 2.7-4.8 2997/1895=91...(14) Violated in 0 structures by 0.00 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.31: HE3 TRP 72 + HG LEU 73 OK 31 96 33 100 3.4-6.8 1925/2.1=88, 211/2.1=72...(11) HZ3 TRP 72 - HG LEU 73 far 12 68 18 - 4.5-7.2 Violated in 17 structures by 1.30 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 2 out of 4 assignments used, quality = 0.53: HZ2 TRP 72 + HG LEU 73 OK 35 100 35 100 3.1-6.7 198/2.1=84, 191/3.0=67...(19) H TRP 72 + HG LEU 73 OK 28 81 35 98 3.4-6.6 1926/2.1=59, 4.7/1936=57...(9) QE PHE 47 - HG LEU 73 far 0 100 0 - 5.8-8.3 H GLU 67 - HG LEU 73 far 0 81 0 - 8.3-11.9 Violated in 11 structures by 0.30 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 1789/2.1=76, 753/3.0=69...(19) H ARG 78 - HG LEU 73 far 0 65 0 - 5.4-8.4 Violated in 3 structures by 0.03 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 8 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 0 54 0 - 5.0-5.7 QD2 LEU 45 - QG ARG 374 far 0 60 0 - 5.9-28.0 QD1 LEU 84 - HG LEU 345 far 0 97 0 - 5.9-27.7 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 6.0-8.2 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 8.6-12.5 QD1 LEU 87 - HG LEU 345 far 0 97 0 - 8.8-27.8 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 7 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 73 - QG ARG 74 far 0 28 0 - 4.4-6.5 QD1 LEU 45 - QG ARG 374 far 0 60 0 - 7.0-29.4 QD1 LEU 89 - HG LEU 345 far 0 99 0 - 9.3-26.9 HG LEU 73 - HG LEU 345 far 0 57 0 - 9.5-36.8 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.24 A increased from 3.05 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-3.2 3.1=100 QB ALA 115 + QD1 LEU 89 OK 30 51 68 88 1.6-4.1 1680/2.1=67, ~1287=22...(9) HB3 LEU 93 - QD1 LEU 89 far 1 42 3 - 2.9-8.1 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 5.4-9.7 HB3 LEU 93 - QD1 LEU 389 far 0 42 0 - 6.3-21.3 QB ALA 115 - QD1 LEU 389 far 0 51 0 - 8.2-15.3 HB3 LEU 45 - QD1 LEU 389 far 0 61 0 - 8.4-25.4 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 8.7-14.2 Violated in 0 structures by 0.00 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 19 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 2 100 3 - 3.6-7.4 HG2 LYS 80 - QD1 LEU 345 far 2 99 3 - 1.9-28.0 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 4.4-6.4 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 5.8-11.4 QB ALA 95 - QD1 LEU 389 far 0 61 0 - 6.2-14.7 QG ARG 66 - QD1 LEU 345 far 0 76 0 - 6.3-21.2 QB ALA 43 - QD1 LEU 345 far 0 100 0 - 6.5-27.8 QG ARG 74 - QD1 LEU 345 far 0 63 0 - 7.0-29.4 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.1-9.4 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 7.2-14.7 QG ARG 48 - QD1 LEU 389 far 0 60 0 - 8.2-19.7 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 8.5-10.2 HG2 LYS 80 - QD1 LEU 389 far 0 58 0 - 8.9-18.6 HG LEU 45 - QD1 LEU 389 far 0 61 0 - 9.3-26.9 HG2 LYS 80 - QD1 LEU 89 far 0 58 0 - 9.7-13.3 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 9.7-12.3 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 24 assignments used, quality = 0.99: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-2.4 3.1=82, 3.0/761=31...(13) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD1 LEU 89 poor 13 59 65 33 1.9-5.3 1262/1264=14...(5) QD LYS 80 - QD1 LEU 345 far 2 93 3 - 2.8-25.7 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 4.1-6.8 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 4.5-7.8 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 4.5-6.9 QB LEU 84 - QD1 LEU 345 far 0 100 0 - 4.8-23.5 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 5.3-10.6 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 6.2-7.5 HG2 ARG 70 - QD1 LEU 345 far 0 97 0 - 6.4-29.9 QE MET 83 - QD1 LEU 345 far 0 87 0 - 6.6-25.8 QB ARG 48 - QD1 LEU 389 far 0 33 0 - 6.7-20.0 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 7.1-10.1 QB LEU 84 - QD1 LEU 389 far 0 61 0 - 7.5-15.2 QE MET 83 - QD1 LEU 89 far 0 47 0 - 8.4-10.3 QD LYS 80 - QD1 LEU 389 far 0 52 0 - 8.6-17.3 HB2 LEU 86 - QD1 LEU 345 far 0 98 0 - 9.1-29.6 HG LEU 89 - QD1 LEU 389 far 0 38 0 - 9.5-19.6 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 9.5-14.6 QD LYS 80 - QD1 LEU 89 far 0 52 0 - 9.5-12.7 HG3 ARG 103 - QD1 LEU 89 far 0 54 0 - 9.9-14.5 HB2 LEU 45 - QD1 LEU 389 far 0 61 0 - 9.9-25.1 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 10 assignments used, quality = 0.99: HB3 LEU 45 + QD2 LEU 45 OK 94 99 100 95 2.2-3.2 3.1=65, 3.0/764=39...(12) QB ALA 115 + QD2 LEU 89 OK 77 96 100 81 1.5-1.8 1680=35, 2.1/856=18...(11) HB3 LEU 93 - QD2 LEU 89 far 3 59 5 - 3.1-6.1 HG LEU 62 - QD2 LEU 89 far 2 98 3 - 2.8-8.6 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 7.7-12.8 QB ALA 115 - QD2 LEU 389 far 0 96 0 - 8.2-14.5 HB3 LEU 93 - QD2 LEU 389 far 0 59 0 - 8.3-19.4 QB ALA 115 - QD2 LEU 345 far 0 99 0 - 9.0-19.0 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 13 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 46 - QD2 LEU 45 poor 16 81 20 - 2.0-6.2 QG ARG 48 - QD2 LEU 45 far 5 99 5 - 2.9-6.2 HG2 LYS 80 - QD2 LEU 345 far 0 100 0 - 4.1-26.1 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 5.0-6.9 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.0-7.8 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 6.3-10.7 QB ALA 95 - QD2 LEU 389 far 0 90 0 - 6.3-12.7 QB ALA 43 - QD2 LEU 345 far 0 89 0 - 6.7-26.5 QG ARG 48 - QD2 LEU 389 far 0 96 0 - 8.5-18.3 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 3 out of 23 assignments used, quality = 1.00: HB2 LEU 45 + QD2 LEU 45 OK 98 100 100 98 2.4-3.2 3.1=77, 3.0/764=44...(11) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HG3 PRO 109 + QD2 LEU 89 OK 31 97 93 35 1.4-2.9 1262/3199=15...(5) QB ARG 48 - QD2 LEU 45 far 3 65 5 - 3.3-5.4 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 4.6-7.8 HG2 ARG 70 - QD2 LEU 345 far 0 97 0 - 4.7-28.3 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 4.8-9.5 QB LEU 84 - QD2 LEU 345 far 0 100 0 - 4.8-22.0 QD LYS 80 - QD2 LEU 345 far 0 93 0 - 5.1-23.9 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 6.2-8.3 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 6.5-8.4 QB ARG 48 - QD2 LEU 389 far 0 62 0 - 6.8-18.7 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 7.0-9.6 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 7.4-12.9 QE MET 83 - QD2 LEU 345 far 0 87 0 - 7.6-25.2 HG3 ARG 103 - QD2 LEU 89 far 0 92 0 - 8.0-12.6 HB2 LEU 86 - QD2 LEU 345 far 0 98 0 - 8.3-29.1 QB LEU 84 - QD2 LEU 389 far 0 98 0 - 8.8-15.2 HG LEU 89 - QD2 LEU 345 far 0 73 0 - 9.1-25.5 QD LYS 80 - QD2 LEU 389 far 0 90 0 - 9.8-17.3 HG LEU 89 - QD2 LEU 389 far 0 70 0 - 9.9-18.6 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 5 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.2-3.2 3.1=100 QD1 LEU 84 - HB3 LEU 345 far 0 99 0 - 5.1-26.9 QD1 LEU 87 - HB3 LEU 345 far 0 99 0 - 8.1-28.2 QD1 LEU 65 - HB3 LEU 345 far 0 99 0 - 9.3-22.5 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 10.0-11.8 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 3 assignments used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 345 far 0 99 0 - 8.4-25.4 HG LEU 73 - HB3 LEU 345 far 0 57 0 - 9.0-36.3 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A): 2 out of 10 assignments used, quality = 0.82: HA ALA 42 + QD1 LEU 45 OK 78 83 100 94 1.9-3.4 1581=78, 1583/3.1=41...(7) HA GLU 90 + QD1 LEU 89 OK 21 61 63 55 2.1-5.0 ~1145=22, ~3186=18...(4) HA ALA 43 - QD1 LEU 45 far 5 99 5 - 3.5-6.4 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 6.2-7.8 HA LEU 68 - QD1 LEU 345 far 0 63 0 - 6.2-29.9 HA GLU 90 - QD1 LEU 389 far 0 61 0 - 6.4-21.5 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 8.0-11.1 HA ALA 43 - QD1 LEU 345 far 0 99 0 - 8.9-33.9 HA LEU 96 - QD1 LEU 389 far 0 33 0 - 9.5-19.7 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 9.7-13.2 Violated in 1 structures by 0.00 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 4.18 A increased from 3.71 A): 1 out of 3 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 2.0-4.0 688/2.1=81, 685/3.0=76...(13) H LEU 45 - QG ARG 374 far 0 60 0 - 9.4-31.8 H LEU 45 - QG ARG 74 far 0 60 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 1 out of 7 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.9-3.9 688=95, 685/3.1=70...(12) H LEU 93 - QD1 LEU 89 far 1 45 3 - 3.7-6.4 H LEU 93 - QD1 LEU 389 far 0 45 0 - 7.4-19.2 H LEU 62 - QD1 LEU 89 far 0 60 0 - 7.4-10.3 H GLN 64 - QD1 LEU 389 far 0 52 0 - 7.9-15.3 H GLN 64 - QD1 LEU 345 far 0 93 0 - 8.9-24.7 H GLN 64 - QD1 LEU 89 far 0 52 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.91 A increased from 4.63 A): 2 out of 9 assignments used, quality = 0.94: H ALA 42 + QD1 LEU 45 OK 92 98 100 94 3.4-4.9 2.9/1581=88, ~1583=42, ~36=12 H ALA 43 + QD1 LEU 45 OK 30 68 55 80 3.7-5.8 3.6/1581=79 HE21 GLN 71 - QD1 LEU 345 far 6 81 8 - 4.3-29.9 H GLU 85 - QD1 LEU 89 far 4 54 8 - 5.0-6.8 H GLU 85 - QD1 LEU 345 far 0 96 0 - 5.8-27.0 H VAL 119 - QD1 LEU 89 far 0 45 0 - 6.1-10.3 H GLU 85 - QD1 LEU 389 far 0 54 0 - 8.1-17.8 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 8.9-13.2 H ALA 43 - QD1 LEU 345 far 0 68 0 - 9.4-35.5 Violated in 0 structures by 0.00 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 1.7-4.4 669=100, 665/3.1=79...(10) H LEU 87 - QD1 LEU 89 poor 9 41 23 - 4.0-6.9 H LEU 87 - QD1 LEU 345 far 0 78 0 - 9.6-28.0 Violated in 0 structures by 0.00 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 4.08 A increased from 3.84 A): 2 out of 8 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.9-4.2 3.0/764=82, 688/2.1=78...(10) H LEU 93 + QD2 LEU 89 OK 51 81 98 64 2.8-4.6 444/3185=41, 4.6/3200=32...(4) H LEU 62 - QD2 LEU 89 far 0 98 0 - 6.6-8.6 H GLN 64 - QD2 LEU 345 far 0 93 0 - 7.2-23.2 H GLN 64 - QD2 LEU 389 far 0 90 0 - 8.0-14.1 H GLN 64 - QD2 LEU 89 far 0 90 0 - 8.2-11.8 H LEU 93 - QD2 LEU 389 far 0 81 0 - 9.2-17.3 H LEU 62 - QD2 LEU 389 far 0 98 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 5.15 A increased from 4.85 A): 1 out of 4 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 4.4-5.2 748=98, 1958/764=80 H ARG 74 - QD2 LEU 345 far 0 76 0 - 7.1-29.8 H ASP 120 - QD2 LEU 89 far 0 83 0 - 8.1-10.1 H ARG 48 - QD2 LEU 89 far 0 98 0 - 9.8-11.9 Violated in 2 structures by 0.01 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 4 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 2.7-4.5 3.6/764=82, 665/3.1=81...(9) H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.3-7.6 H LEU 87 - QD2 LEU 345 far 0 65 0 - 8.8-26.9 H LEU 87 - QD2 LEU 45 far 0 65 0 - 9.9-12.6 Violated in 2 structures by 0.00 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 3.5-3.6 3.6=100 H LEU 87 - HA LEU 62 far 0 78 0 - 8.3-10.3 H LEU 87 - HA LEU 345 far 0 97 0 - 9.5-29.7 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 2 out of 8 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 2.6-2.9 2.9=100 H GLN 64 - HA LEU 62 far 9 72 13 - 3.4-5.8 H LEU 93 - HA LEU 62 far 2 64 3 - 3.9-8.0 H GLN 64 - HA LEU 362 far 0 72 0 - 5.9-12.9 H LEU 62 - HA LEU 362 far 0 82 0 - 7.2-10.5 H LEU 93 - HA LEU 362 far 0 64 0 - 7.5-14.9 H GLN 64 - HA LEU 345 far 0 93 0 - 8.0-25.5 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 4 assignments used, quality = 0.91: H ARG 48 + HA LEU 45 OK 91 100 100 91 3.3-3.8 1954/764=53, 138/759=48...(6) H ARG 48 - HA LEU 62 far 0 82 0 - 9.3-11.5 H ARG 48 - HA LEU 362 far 0 82 0 - 9.3-20.1 H ARG 74 - HA LEU 345 far 0 76 0 - 9.5-33.3 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 2 assignments used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 87 - HA ARG 346 far 0 76 0 - 9.2-29.2 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 2.1-2.4 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 2 assignments used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 2.8-3.4 664/2.1=93, 4.3=89...(7) H LEU 87 - QG ARG 346 far 0 90 0 - 8.8-27.1 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 1.9-2.8 661=90, 664/2.3=89...(8) Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.24 A): 1 out of 8 assignments used, quality = 0.90: H ARG 103 + QD ARG 103 OK 90 90 100 100 2.6-4.3 3562/2.5=74, 3.0/3552=67...(16) H ILE 100 - QD ARG 103 far 2 95 3 - 4.4-7.7 QE PHE 47 - QD ARG 46 far 0 100 0 - 6.4-9.0 H TRP 72 - QD ARG 46 far 0 73 0 - 7.1-9.3 H GLU 67 - QD ARG 46 far 0 87 0 - 7.9-12.2 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 8.5-10.8 H GLU 67 - QD ARG 346 far 0 87 0 - 8.9-26.2 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 9.3-10.9 Violated in 4 structures by 0.02 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 5 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 0 60 0 - 4.9-6.8 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 5.1-9.2 HD2 ARG 70 - QG ARG 346 far 0 90 0 - 6.1-30.1 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 9.7-14.1 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 6 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.0 2.1=100 HB3 GLU 81 - QG ARG 346 far 0 100 0 - 8.3-25.5 HB2 LEU 65 - QG ARG 346 far 0 97 0 - 9.4-25.3 HB2 ARG 74 - QG ARG 346 far 0 93 0 - 9.5-34.5 HB3 GLU 125 - QG ARG 346 far 0 100 0 - 9.7-31.9 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 9.8-12.5 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 10 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.1 2.3=100 HB3 ARG 103 + QD ARG 103 OK 71 80 100 89 1.9-3.3 3.4=54, 3.0/3552=28...(11) HB3 GLU 125 - QD ARG 103 far 5 97 5 - 2.4-12.0 HG LEU 122 - QD ARG 103 far 2 97 3 - 3.0-6.0 HG LEU 118 - QD ARG 103 far 0 97 0 - 3.7-10.2 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 6.3-8.5 HB3 GLU 81 - QD ARG 346 far 0 100 0 - 7.5-25.4 HB2 LEU 93 - QD ARG 103 far 0 96 0 - 8.7-11.7 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 9.0-12.8 HB3 PRO 112 - QD ARG 103 far 0 61 0 - 9.8-17.2 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 4 assignments used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 LYS 80 - QD ARG 346 far 0 63 0 - 3.8-27.2 HB3 MET 83 - QD ARG 346 far 0 93 0 - 8.3-30.2 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 - 7.2-8.3 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 9.1-10.7 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 3 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.2 4.1=100 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 5.9-10.3 HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 6.4-14.4 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 2.5-3.3 4.1=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 8.4-11.7 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 2.3-2.4 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 2.7-3.5 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 5 assignments used, quality = 0.00: QB ALA 63 - HA PHE 347 far 0 95 0 - 5.9-16.6 QG ARG 66 - HA PHE 347 far 0 60 0 - 6.3-18.2 QG ARG 66 - HA PHE 47 far 0 60 0 - 7.3-9.9 QB ALA 63 - HA PHE 47 far 0 95 0 - 8.3-9.6 Violated in 20 structures by 2.82 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 1.6-2.4 2486=99, 2.1/2487=63...(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 1 assignment used, quality = 0.00: HB3 TRP 72 - HB2 PHE 47 poor 19 97 20 - 4.6-7.0 Violated in 20 structures by 1.41 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 11 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 2.0-2.5 2.2=100 HG LEU 87 - QD ARG 48 far 0 78 0 - 5.4-7.9 HG LEU 86 - QD ARG 48 far 0 85 0 - 6.7-9.7 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 7.1-11.0 QE MET 83 - QD ARG 348 far 0 95 0 - 7.9-23.7 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 8.6-11.1 HB3 ARG 74 - QD ARG 348 far 0 97 0 - 9.1-29.8 QE MET 83 - QD ARG 48 far 0 95 0 - 9.1-11.9 HG LEU 87 - QD ARG 348 far 0 78 0 - 9.3-27.4 HB2 LEU 86 - QD ARG 348 far 0 78 0 - 9.6-27.3 HB2 ARG 108 - QD ARG 48 far 0 76 0 - 9.6-19.2 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 10 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 2.0-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 0 90 0 - 4.7-9.2 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.0-8.1 HG2 LYS 80 - QD ARG 348 far 0 98 0 - 6.8-25.4 QB ALA 95 - QD ARG 48 far 0 85 0 - 7.0-9.9 QG ARG 46 - QD ARG 48 far 0 90 0 - 7.0-9.3 QB ALA 43 - QD ARG 348 far 0 78 0 - 7.6-25.1 QB ALA 95 - QD ARG 348 far 0 85 0 - 10.0-17.2 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 2.0-2.1 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 2.0-2.5 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 3 assignments used, quality = 0.94: QD PHE 47 + QD ARG 48 OK 94 97 100 97 1.5-4.8 1987/2.1=56, 4.4/744=46...(7) QD PHE 47 - QD ARG 348 far 0 97 0 - 6.8-23.0 HE21 GLN 105 - QD ARG 48 far 0 73 0 - 7.3-13.8 Violated in 3 structures by 0.02 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 2 out of 6 assignments used, quality = 0.94: QE PHE 47 + QD ARG 48 OK 86 87 100 99 2.1-4.5 2.2/1981=79, ~1987=47...(7) HH2 TRP 72 + QD ARG 48 OK 54 97 73 78 3.9-5.8 134/2.5=67, 1988/2.1=22 H GLU 67 - QD ARG 348 far 12 100 13 - 2.8-21.4 HZ2 TRP 72 - QD ARG 48 far 2 78 3 - 5.2-7.1 QE PHE 47 - QD ARG 348 far 0 87 0 - 6.7-22.3 H GLU 67 - QD ARG 48 far 0 100 0 - 9.4-12.6 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 3 assignments used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 2.7-4.6 744=99, 747/2.1=95...(5) H ARG 74 - QD ARG 348 far 0 68 0 - 7.0-29.0 H ARG 74 - QD ARG 48 far 0 68 0 - 9.6-12.8 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 1 assignment used, quality = 0.00: H GLN 105 - QD ARG 48 far 0 60 0 - 9.7-15.7 Violated in 20 structures by 6.41 A. 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 3 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 1.8-4.5 1981/2.1=85, 4.4/747=69...(10) HE21 GLN 105 - QG ARG 48 far 0 93 0 - 6.8-13.1 QD PHE 47 - QG ARG 348 far 0 100 0 - 7.9-22.0 Violated in 0 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 2 out of 6 assignments used, quality = 0.93: QE PHE 47 + QG ARG 48 OK 87 87 100 100 1.8-4.6 2.2/1987=82, ~1981=69...(10) HH2 TRP 72 + QG ARG 48 OK 51 97 60 88 3.8-7.0 134/3.0=78, 1982/2.1=35 H GLU 67 - QG ARG 348 far 12 100 13 - 4.2-20.7 HZ2 TRP 72 - QG ARG 48 far 8 78 10 - 5.4-8.2 QE PHE 47 - QG ARG 348 far 0 87 0 - 7.9-21.3 H GLU 67 - QG ARG 48 far 0 100 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 100 100 1.5-4.1 4.3=100 H ARG 74 - QG ARG 348 far 0 89 0 - 9.0-28.1 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 2.1-3.2 3.0=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 2 assignments used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-3.0 3.2=100 H ARG 74 - QB ARG 348 far 0 89 0 - 8.6-27.7 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 2 assignments used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 2.9-3.9 4.0=100 H LEU 84 - QB ARG 348 far 0 73 0 - 8.8-25.5 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 7 assignments used, quality = 0.96: QE PHE 47 + QB ARG 48 OK 96 100 98 98 2.3-4.3 ~1981=65, ~1987=58...(7) H GLU 67 - QB ARG 348 far 10 83 13 - 2.3-21.3 HZ2 TRP 72 - QB ARG 48 far 2 100 3 - 5.7-7.6 QE PHE 47 - QB ARG 348 far 0 100 0 - 6.3-21.3 H TRP 72 - QB ARG 348 far 0 78 0 - 7.9-27.4 H TRP 72 - QB ARG 48 far 0 78 0 - 9.0-10.3 H GLU 67 - QB ARG 48 far 0 83 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.91: HE22 GLN 91 + HA ARG 48 OK 91 97 100 93 2.6-5.0 1.7/1996=91, 1162/3.4=18 Violated in 0 structures by 0.00 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.83: HE21 GLN 91 + HA ARG 48 OK 83 87 100 96 2.7-4.9 414=84, 1.7/1995=69, ~1162=11 HE22 GLN 105 - HA ARG 48 far 0 100 0 - 7.8-11.4 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 4 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 2.9-3.7 141/3.6=90, 770=90, 777/3.4=50 QD PHE 92 - HA ARG 48 far 0 89 0 - 7.7-9.2 QD PHE 92 - HA ARG 348 far 0 89 0 - 8.2-16.1 HE22 GLN 59 - HA ARG 348 far 0 95 0 - 9.6-15.8 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 3 assignments used, quality = 0.93: QD PHE 47 + HA ARG 48 OK 93 97 100 97 2.8-3.7 1981/1185=70...(4) HE21 GLN 105 - HA ARG 48 far 0 73 0 - 8.8-12.8 QD PHE 47 - HA ARG 348 far 0 97 0 - 8.9-22.6 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 3.1-3.3 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 5 assignments used, quality = 0.00: H LEU 68 - HA ARG 348 far 0 100 0 - 6.3-23.3 H LEU 68 - HA ARG 48 far 0 100 0 - 7.8-9.2 H LEU 89 - HA ARG 48 far 0 100 0 - 7.9-9.6 H LEU 89 - HA ARG 348 far 0 100 0 - 8.3-22.5 H ALA 116 - HA ARG 348 far 0 100 0 - 8.4-18.0 Violated in 20 structures by 2.40 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 98 1.9-4.0 2003/1.8=85, 757/760=75...(4) HA GLN 91 - HB2 CYS 49 far 0 65 0 - 7.1-9.9 HB3 SER 111 - HB2 CYS 349 far 0 100 0 - 7.6-25.5 HA PRO 112 - HB2 CYS 349 far 0 89 0 - 8.0-22.1 HA PHE 92 - HB2 CYS 349 far 0 100 0 - 8.4-23.8 HD2 PRO 75 - HB2 CYS 349 far 0 100 0 - 9.9-33.5 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 8 assignments used, quality = 0.89: HA ARG 46 + HB3 CYS 49 OK 89 92 100 97 2.0-4.0 2002/1.8=75, 757/761=73...(4) HA GLN 91 - HB3 CYS 49 far 0 68 0 - 7.5-10.6 HB3 SER 111 - HB3 CYS 349 far 0 100 0 - 7.8-24.3 HA PRO 112 - HB3 CYS 349 far 0 90 0 - 8.9-21.4 QA GLY 121 - HB3 CYS 349 far 0 85 0 - 9.0-23.8 HA PHE 92 - HB3 CYS 49 far 0 100 0 - 9.8-11.2 HD2 PRO 75 - HB3 CYS 349 far 0 100 0 - 9.8-32.8 HA PHE 92 - HB3 CYS 349 far 0 100 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.3-4.4 4.4=100 HE22 GLN 64 - HB3 CYS 349 far 2 95 3 - 5.7-25.1 HE22 GLN 64 - HB3 CYS 49 far 0 95 0 - 7.4-13.8 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 2 assignments used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.1-3.0 4.0=100 H LEU 84 - HB3 CYS 349 far 0 99 0 - 8.3-29.7 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 3 assignments used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.8-4.4 4.4=100 HE22 GLN 64 - HB2 CYS 349 far 2 95 3 - 5.4-25.5 HE22 GLN 64 - HB2 CYS 49 far 0 95 0 - 9.1-14.4 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 2 assignments used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.2-3.5 4.0=100 H LEU 84 - HB2 CYS 349 far 0 96 0 - 7.8-30.7 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 8 assignments used, quality = 0.22: QB ALA 95 + HB3 PHE 50 OK 22 99 23 100 3.4-6.3 278/2.4=92, 2012/1.8=67...(7) QG ARG 66 - HB3 PHE 350 far 3 65 5 - 3.6-16.9 QG ARG 48 - HB3 PHE 50 far 0 100 0 - 5.7-7.0 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 6.6-8.9 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 7.3-10.6 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 7.4-9.5 QB ALA 95 - HB3 PHE 350 far 0 99 0 - 7.6-13.5 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.2-12.4 Violated in 14 structures by 0.76 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HB3 PHE 50 OK 100 100 100 100 3.0-4.4 2498=94, 279/2.4=85...(5) QD1 LEU 68 - HB3 PHE 350 far 0 100 0 - 9.2-19.6 Violated in 0 structures by 0.00 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 2.9-5.6 2.1/2370=99, 284/2.4=82...(9) QD1 LEU 65 - HB3 PHE 350 far 0 96 0 - 6.6-15.0 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.6-9.9 QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 8.1-10.3 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 8.6-11.6 Violated in 4 structures by 0.06 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 1.8-3.7 2370=100, 281/2.4=88...(11) QD2 LEU 65 - HB3 PHE 350 far 0 100 0 - 7.3-16.8 HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 5.27 A increased from 4.96 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 95 + HB2 PHE 50 OK 97 100 98 100 4.4-5.7 278/2.4=96, 1714=96...(7) QG ARG 48 - HB2 PHE 50 far 7 100 8 - 5.8-7.9 QG ARG 66 - HB2 PHE 350 far 6 78 8 - 3.1-15.9 QB ALA 95 - HB2 PHE 350 far 0 100 0 - 7.4-12.7 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 7.8-10.0 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 8.1-10.6 Violated in 1 structures by 0.02 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 5.17 A increased from 4.59 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HB2 PHE 50 OK 100 100 100 100 2.6-5.2 279/2.4=93, 2009/1.8=90...(6) QD1 LEU 68 - HB2 PHE 350 far 0 100 0 - 8.0-18.8 Violated in 1 structures by 0.00 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 1.7-4.8 2370/1.8=89, 281/2.4=88...(12) QD2 LEU 65 - HB2 PHE 350 far 0 100 0 - 6.0-15.9 HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 10.0-13.2 Violated in 2 structures by 0.04 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 8 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.1-2.7 775=99, 772/1.8=86...(6) HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 5.6-8.9 HE22 GLN 59 - HB3 PHE 350 far 0 92 0 - 5.7-13.1 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 6.3-8.7 HE22 GLN 64 - HB3 PHE 350 far 0 63 0 - 6.4-21.0 QD PHE 92 - HB3 PHE 350 far 0 85 0 - 7.8-13.4 HZ PHE 92 - HB3 PHE 350 far 0 99 0 - 8.1-13.2 HZ PHE 92 - HB3 PHE 50 far 0 99 0 - 9.6-12.1 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 5 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.1-4.6 4.5=100 H ALA 63 - HB3 PHE 350 far 5 99 5 - 4.3-16.3 H ALA 63 - HB3 PHE 50 far 0 99 0 - 6.9-9.7 H THR 56 - HB3 PHE 350 far 0 100 0 - 7.5-18.3 H GLU 90 - HB3 PHE 50 far 0 65 0 - 9.6-12.2 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 5 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.7 2.4=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.4-8.8 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 7.4-10.0 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 8.1-11.6 QD PHE 50 - HB3 PHE 350 far 0 100 0 - 9.3-17.8 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 3 assignments used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.5 4.4=100 QE PHE 50 - HB3 PHE 350 far 0 99 0 - 8.0-16.6 HE21 GLN 105 - HB3 PHE 50 far 0 65 0 - 9.8-15.2 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 8 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.2-3.3 772=100, 775/1.8=84...(7) HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 4.7-9.0 HE22 GLN 59 - HB2 PHE 350 far 0 92 0 - 4.8-11.8 HE22 GLN 64 - HB2 PHE 350 far 0 63 0 - 5.0-19.5 QD PHE 92 - HB2 PHE 50 far 0 85 0 - 5.3-8.9 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 6.7-12.8 HZ PHE 92 - HB2 PHE 350 far 0 99 0 - 7.1-12.3 HZ PHE 92 - HB2 PHE 50 far 0 99 0 - 9.3-12.1 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 5 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.7 2.4=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 5.8-8.1 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 7.0-11.0 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 7.0-10.0 QD PHE 50 - HB2 PHE 350 far 0 100 0 - 7.8-16.9 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 2 assignments used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.5 4.4=100 QE PHE 50 - HB2 PHE 350 far 0 100 0 - 6.4-15.5 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 4 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.3-4.3 4.5=100 H ALA 63 - HB2 PHE 350 far 12 93 13 - 2.6-15.0 H THR 56 - HB2 PHE 350 far 0 100 0 - 5.8-17.0 H ALA 63 - HB2 PHE 50 far 0 93 0 - 6.9-10.3 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 = 0.86: H CYS 49 + HB3 PHE 50 OK 86 87 100 99 3.7-4.8 141/775=85, 2026/1.8=80 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 = 0.95: H CYS 49 + HB2 PHE 50 OK 95 96 100 100 4.2-5.5 141/772=93, 2025/1.8=81 Violated in 1 structures by 0.01 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 9 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 350 far 0 63 0 - 5.1-21.6 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 5.9-9.8 HE22 GLN 59 - HA PHE 350 far 0 92 0 - 6.4-13.3 QD PHE 92 - HA PHE 350 far 0 85 0 - 6.9-14.7 QD PHE 92 - HA PHE 50 far 0 85 0 - 7.3-10.0 HZ PHE 92 - HA PHE 350 far 0 99 0 - 8.6-13.5 HE22 GLN 59 - HA GLU 399 far 0 74 0 - 9.2-24.7 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 9.2-13.6 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 6 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.0-3.4 3.7=100 HD2 HIS 51 - HA PHE 50 far 9 89 10 - 3.3-7.0 QE PHE 92 - HA PHE 350 far 0 60 0 - 7.8-12.7 QE PHE 92 - HA PHE 50 far 0 60 0 - 8.1-10.9 QD PHE 50 - HA PHE 350 far 0 100 0 - 8.9-18.7 HD2 HIS 51 - HA GLU 99 far 0 70 0 - 9.7-16.1 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 4 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.3 796=100, 75/81=41...(7) H ALA 63 - HA PHE 350 far 0 99 0 - 4.5-17.7 H THR 56 - HA PHE 350 far 0 100 0 - 6.4-18.0 H ALA 63 - HA PHE 50 far 0 99 0 - 6.7-11.8 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 2.7-2.9 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 6 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.4-3.6 3.6=100 H ARG 103 - HA GLU 99 far 0 98 0 - 4.6-5.5 H GLU 67 - HA PHE 350 far 0 61 0 - 6.6-22.8 QE PHE 47 - HA PHE 50 far 0 85 0 - 7.2-9.2 H GLU 67 - HA PHE 50 far 0 61 0 - 8.6-12.3 QE PHE 47 - HA PHE 350 far 0 85 0 - 9.1-21.6 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 5.32 A increased from 4.48 A): 1 out of 5 assignments used, quality = 0.89: H GLN 101 + HA GLU 99 OK 89 90 100 99 4.7-5.1 454/3.6=85, 453/3.0=70...(6) H GLY 127 - HA GLU 99 far 0 98 0 - 6.1-18.9 H GLN 59 - HA PHE 350 far 0 81 0 - 6.2-12.3 H LEU 89 - HA PHE 350 far 0 50 0 - 9.3-21.6 H GLY 127 - HA GLU 399 far 0 98 0 - 9.9-33.7 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 5.15 A increased from 4.34 A): 1 out of 4 assignments used, quality = 0.45: H ALA 102 + HA GLU 99 OK 45 79 100 56 4.4-4.9 467/2032=38, 2241/3.4=29 H LEU 62 - HA PHE 50 far 0 65 0 - 5.8-10.9 H LEU 62 - HA PHE 350 far 0 65 0 - 5.9-16.3 H GLY 106 - HA GLU 99 far 0 52 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 5.50 A increased from 4.54 A): 2 out of 11 assignments used, quality = 1.00: QG2 ILE 100 + HA GLU 99 OK 100 100 100 100 4.9-5.7 1612/2.5=94, 1674/3.6=87...(13) QD1 ILE 100 + HA GLU 99 OK 34 71 48 100 5.3-6.3 ~3474=73, 3488/3.6=61...(13) QG1 VAL 88 - HA PHE 350 far 2 85 3 - 5.1-16.2 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 6.8-8.0 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 7.1-10.5 QD1 ILE 100 - HA GLU 399 far 0 71 0 - 7.3-17.8 QG2 ILE 100 - HA GLU 399 far 0 100 0 - 7.3-20.4 QD2 LEU 118 - HA GLU 399 far 0 97 0 - 8.6-26.2 QD1 ILE 100 - HA PHE 350 far 0 54 0 - 8.6-14.4 QG2 ILE 100 - HA PHE 350 far 0 84 0 - 8.7-16.3 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 5.25 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.83: QD2 LEU 65 + HA PHE 50 OK 83 85 98 100 3.0-5.8 281/81=91, 2370/3.0=90...(7) QD2 LEU 65 - HA PHE 350 far 0 85 0 - 7.1-17.8 Violated in 3 structures by 0.06 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - HA PHE 50 far 3 65 5 - 5.6-11.8 QD1 LEU 62 - HA PHE 350 far 2 65 3 - 5.2-12.3 Violated in 19 structures by 3.18 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 HIS 51 - HB3 HIS 351 far 0 100 0 - 9.7-22.2 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 5.50 A increased from 4.65 A): 1 out of 5 assignments used, quality = 0.97: HA PHE 50 + HB3 HIS 51 OK 97 97 100 100 5.0-5.4 2041/1.8=96, 796/2055=87 HA GLN 64 - HB3 HIS 351 far 2 97 3 - 5.3-22.9 HA PRO 98 - HB3 HIS 51 far 0 57 0 - 7.3-10.3 HA PHE 50 - HB3 HIS 351 far 0 97 0 - 8.6-22.8 HA ALA 102 - HB3 HIS 51 far 0 100 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-2.3 3.0=100 HA HIS 51 - HB3 HIS 351 far 0 100 0 - 8.6-20.1 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 3 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 - 5.2-7.5 HB3 HIS 51 - HB2 HIS 351 far 0 100 0 - 9.7-22.2 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 6 assignments used, quality = 0.92: HA PHE 50 + HB2 HIS 51 OK 92 97 100 94 3.9-4.3 796/782=77, 2038/1.8=57...(4) HA GLN 64 - HB2 HIS 351 far 2 97 3 - 4.4-23.4 HA PRO 98 - HB2 HIS 51 far 0 57 0 - 8.7-12.0 HA GLN 64 - HB2 HIS 51 far 0 97 0 - 9.4-13.3 HA PHE 50 - HB2 HIS 351 far 0 97 0 - 9.5-23.7 HD2 PRO 112 - HB2 HIS 351 far 0 100 0 - 9.7-23.1 Violated in 0 structures by 0.00 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 8 assignments used, quality = 0.00: HB2 GLN 64 - HB3 HIS 351 far 2 100 3 - 4.7-22.6 HG2 PRO 97 - HB3 HIS 51 far 0 99 0 - 8.0-9.9 HB2 GLN 64 - HB3 HIS 51 far 0 100 0 - 8.1-11.6 QG GLU 125 - HB3 HIS 351 far 0 68 0 - 8.3-23.1 QG GLU 54 - HB3 HIS 51 far 0 93 0 - 8.4-11.3 HB VAL 119 - HB3 HIS 51 far 0 99 0 - 9.4-12.9 HG2 PRO 58 - HB3 HIS 351 far 0 89 0 - 9.8-14.7 HG3 GLU 67 - HB3 HIS 351 far 0 73 0 - 9.9-26.2 Violated in 20 structures by 3.05 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 0 out of 8 assignments used, quality = 0.00: QG GLU 53 - HB3 HIS 51 far 12 100 13 - 4.3-7.0 HB2 GLU 60 - HB3 HIS 351 far 9 73 13 - 3.2-15.0 HB3 GLN 64 - HB3 HIS 351 far 0 98 0 - 5.6-22.8 QG GLU 53 - HB3 HIS 351 far 0 100 0 - 5.6-15.7 HB2 GLU 60 - HB3 HIS 51 far 0 73 0 - 7.9-12.7 QB GLU 67 - HB3 HIS 351 far 0 63 0 - 8.2-21.5 HB2 LEU 68 - HB3 HIS 351 far 0 95 0 - 8.5-27.2 HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 8.8-12.5 Violated in 15 structures by 1.04 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 8 assignments used, quality = 0.00: HB3 GLU 60 - HB3 HIS 351 far 12 81 15 - 1.6-15.8 HB3 PRO 97 - HB3 HIS 51 far 0 98 0 - 6.3-7.9 HG3 GLN 101 - HB3 HIS 51 far 0 65 0 - 6.5-10.4 QB GLU 54 - HB3 HIS 51 far 0 99 0 - 7.7-10.1 HB3 GLU 60 - HB3 HIS 51 far 0 81 0 - 9.2-12.2 QB GLU 99 - HB3 HIS 51 far 0 83 0 - 9.5-11.9 HG LEU 68 - HB3 HIS 351 far 0 93 0 - 9.5-27.0 QB GLU 54 - HB3 HIS 351 far 0 99 0 - 9.7-15.2 Violated in 14 structures by 1.22 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 96 - HB3 HIS 51 far 0 81 0 - 6.2-9.8 QB ARG 66 - HB3 HIS 351 far 0 99 0 - 7.1-20.3 HG2 GLN 91 - HB3 HIS 351 far 0 92 0 - 7.9-22.7 HG2 GLN 91 - HB3 HIS 51 far 0 92 0 - 8.3-10.1 HG LEU 96 - HB3 HIS 351 far 0 81 0 - 9.3-16.0 Violated in 20 structures by 2.01 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 5.50 A increased from 4.87 A): 1 out of 3 assignments used, quality = 0.85: QB ALA 95 + HB3 HIS 51 OK 85 97 88 100 4.8-6.0 1718/3.0=85, 1727/4.1=80...(4) QB ALA 95 - HB3 HIS 351 far 7 97 8 - 5.0-13.6 QG ARG 48 - HB3 HIS 51 far 0 100 0 - 7.4-10.5 Violated in 8 structures by 0.07 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 8 assignments used, quality = 0.00: HB2 GLN 64 - HB2 HIS 351 far 2 100 3 - 4.7-23.3 HB2 GLN 64 - HB2 HIS 51 far 0 100 0 - 6.9-11.1 QG GLU 125 - HB2 HIS 351 far 0 68 0 - 7.3-24.5 QG GLU 54 - HB2 HIS 351 far 0 93 0 - 8.6-14.9 HG3 GLU 67 - HB2 HIS 351 far 0 73 0 - 8.9-27.0 HG2 PRO 58 - HB2 HIS 351 far 0 89 0 - 9.1-13.5 QG GLU 54 - HB2 HIS 51 far 0 93 0 - 9.5-12.2 HG2 PRO 97 - HB2 HIS 51 far 0 99 0 - 9.6-11.3 Violated in 20 structures by 3.30 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 0 out of 9 assignments used, quality = 0.00: HB2 GLU 60 - HB2 HIS 351 far 10 99 10 - 4.6-16.0 QG GLU 53 - HB2 HIS 51 far 8 83 10 - 4.9-6.8 HB3 GLN 64 - HB2 HIS 351 far 0 99 0 - 5.4-23.6 QB GLN 59 - HB2 HIS 351 far 0 76 0 - 5.5-12.4 QG GLU 53 - HB2 HIS 351 far 0 83 0 - 6.9-16.8 QB GLU 67 - HB2 HIS 351 far 0 97 0 - 6.9-22.1 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 7.5-11.6 HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 7.8-12.6 HB2 LEU 68 - HB2 HIS 351 far 0 57 0 - 7.9-27.8 Violated in 15 structures by 1.01 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 8 assignments used, quality = 0.00: HB3 GLU 60 - HB2 HIS 351 far 10 81 13 - 2.9-16.9 HB3 PRO 97 - HB2 HIS 51 far 0 98 0 - 7.7-9.4 HG3 GLN 101 - HB2 HIS 51 far 0 65 0 - 8.0-12.0 HB3 GLU 60 - HB2 HIS 51 far 0 81 0 - 8.7-12.2 QB GLU 54 - HB2 HIS 351 far 0 99 0 - 9.1-16.2 QB GLU 54 - HB2 HIS 51 far 0 99 0 - 9.2-11.1 HG LEU 68 - HB2 HIS 351 far 0 93 0 - 9.3-27.5 HG LEU 68 - HB2 HIS 51 far 0 93 0 - 9.9-13.1 Violated in 16 structures by 1.85 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 7 assignments used, quality = 0.00: HB2 LEU 62 - HB2 HIS 351 far 2 71 3 - 5.6-17.6 HB3 GLU 53 - HB2 HIS 51 far 0 95 0 - 6.5-9.5 QB ARG 48 - HB2 HIS 51 far 0 100 0 - 7.8-9.5 HB3 ARG 124 - HB2 HIS 351 far 0 81 0 - 7.9-25.3 HB3 GLU 53 - HB2 HIS 351 far 0 95 0 - 9.2-19.5 HG3 ARG 123 - HB2 HIS 351 far 0 71 0 - 9.6-21.7 HB2 LEU 62 - HB2 HIS 51 far 0 71 0 - 10.0-13.7 Violated in 20 structures by 2.11 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.50 A increased from 5.20 A): 1 out of 5 assignments used, quality = 0.47: QB ALA 95 + HB2 HIS 51 OK 47 99 48 100 5.0-6.5 1718/3.0=87, 792/4.1=82...(5) QG ARG 66 - HB2 HIS 351 far 2 92 3 - 5.1-20.4 QB ALA 95 - HB2 HIS 351 far 0 99 0 - 6.3-14.1 QG ARG 48 - HB2 HIS 51 far 0 96 0 - 7.8-10.2 HG12 ILE 100 - HB2 HIS 51 far 0 60 0 - 9.6-11.6 Violated in 16 structures by 0.46 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 1 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.0-3.9 4.0=100 QD PHE 50 - HB3 HIS 51 far 9 95 10 - 4.8-5.8 QE PHE 92 - HB3 HIS 351 far 0 96 0 - 5.4-14.4 QD PHE 50 - HB3 HIS 351 far 0 95 0 - 5.4-18.1 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 6.6-10.8 HD2 HIS 51 - HB3 HIS 351 far 0 100 0 - 9.4-21.9 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 2 assignments used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 3.2-3.7 4.1=100 H TYR 52 - HB3 HIS 351 far 0 100 0 - 8.0-18.2 Violated in 0 structures by 0.00 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 3.3-3.9 4.0=93, 782/1.8=82...(6) H ALA 63 - HB3 HIS 351 far 2 100 3 - 1.9-17.7 H THR 56 - HB3 HIS 351 far 0 90 0 - 6.2-15.1 H HIS 51 - HB3 HIS 351 far 0 99 0 - 7.5-21.2 H THR 56 - HB3 HIS 51 far 0 90 0 - 8.8-11.7 H ALA 63 - HB3 HIS 51 far 0 100 0 - 9.9-13.5 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 5 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-4.0 4.0=100 QD PHE 50 + HB2 HIS 51 OK 45 95 53 91 4.1-5.3 75/782=57, 81/2041=53...(4) QD PHE 50 - HB2 HIS 351 far 0 95 0 - 6.3-18.8 QE PHE 92 - HB2 HIS 351 far 0 96 0 - 6.3-13.9 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 7.4-11.3 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 6 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.2-2.8 782=98, 2055/1.8=74...(6) H ALA 63 - HB2 HIS 351 far 2 100 3 - 1.6-18.4 H THR 56 - HB2 HIS 351 far 0 90 0 - 6.2-16.4 H HIS 51 - HB2 HIS 351 far 0 99 0 - 8.6-22.1 H ALA 63 - HB2 HIS 51 far 0 100 0 - 9.2-13.6 H THR 56 - HB2 HIS 51 far 0 90 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.56 A increased from 4.30 A): 1 out of 2 assignments used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 4.1-4.5 4.1=100 H TYR 52 - HB2 HIS 351 far 0 99 0 - 9.6-18.9 Violated in 0 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 1.4-1.9 1713=100, 246/2.1=84...(12) QB ALA 95 - QB TYR 352 far 5 100 5 - 4.6-7.4 QG ARG 66 - QB TYR 352 far 0 76 0 - 8.2-14.5 QG ARG 48 - QB TYR 52 far 0 100 0 - 8.8-10.9 QG ARG 66 - QB TYR 52 far 0 76 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 5.21 A increased from 4.63 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 2.6-5.1 252/2.1=100, 240/3.9=80...(14) QD2 LEU 96 + QB TYR 352 OK 32 100 33 100 4.9-7.3 8183/2.1=99, 8182/3.9=77...(7) Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 5.50 A increased from 4.82 A): 3 out of 14 assignments used, quality = 1.00: HD2 PRO 97 + QB TYR 52 OK 99 99 100 100 4.4-5.6 3426/2.1=90, ~241=85...(10) HD3 PRO 58 + QB TYR 52 OK 67 100 73 93 4.6-8.4 ~245=58, 2161/2.1=44...(7) HD3 PRO 58 + QB TYR 352 OK 56 100 78 72 2.5-8.0 40/2.1=35, 843/847=33...(7) HA GLU 54 - QB TYR 52 poor 20 85 25 94 5.1-6.5 2184/2.1=79, 2183/3.9=71 HD2 PRO 97 - QB TYR 352 far 0 99 0 - 6.1-10.5 HA3 GLY 94 - QB TYR 52 far 0 73 0 - 6.2-7.0 HA GLU 54 - QB TYR 352 far 0 85 0 - 6.6-9.9 HA GLU 113 - QB TYR 52 far 0 93 0 - 6.8-12.1 HA GLU 113 - QB TYR 352 far 0 93 0 - 8.3-13.0 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.3-10.3 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 8.3-9.4 HD3 PRO 112 - QB TYR 52 far 0 99 0 - 9.4-13.4 HD3 PRO 98 - QB TYR 352 far 0 76 0 - 9.4-14.9 HA3 GLY 94 - QB TYR 352 far 0 73 0 - 9.8-13.6 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 18 assignments used, quality = 0.76: QB ALA 63 + HA GLN 64 OK 57 62 98 95 3.5-4.0 1697/2.9=59, 4.8=38...(10) QB ALA 117 + HA GLU 114 OK 44 59 100 75 2.1-3.3 1296/577=50, ~1292=21...(6) QB ALA 117 - HA GLN 364 far 11 61 18 - 3.4-18.4 QB ALA 63 - HA GLU 414 far 8 60 13 - 1.7-15.5 HB3 LEU 68 - HA GLN 64 far 0 50 0 - 4.2-7.0 QB ALA 63 - HA TYR 352 far 0 95 0 - 4.8-13.8 QB ALA 63 - HA GLN 364 far 0 62 0 - 5.4-15.2 QB ALA 63 - HA GLU 114 far 0 60 0 - 6.5-14.1 QB ALA 117 - HA TYR 352 far 0 93 0 - 6.9-14.9 QB ALA 63 - HA TYR 52 far 0 95 0 - 7.0-10.3 HB2 LEU 96 - HA GLU 414 far 0 65 0 - 7.1-23.5 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 7.5-8.8 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 7.8-10.5 HB3 LEU 68 - HA GLU 414 far 0 48 0 - 8.4-23.0 QG ARG 108 - HA GLU 114 far 0 65 0 - 8.9-11.0 QB ALA 117 - HA TYR 52 far 0 93 0 - 9.0-14.6 HG3 ARG 70 - HA GLU 414 far 0 65 0 - 9.2-26.0 HB3 LEU 68 - HA GLN 364 far 0 50 0 - 10.0-23.9 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 2 assignments used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.3 2.1=100 QD TYR 52 - QB TYR 352 far 15 98 15 - 3.7-7.2 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 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 QE TYR 52 - QB TYR 352 far 17 100 18 - 2.8-6.9 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 2 assignments used, quality = 0.97: QE PHE 50 + QB TYR 52 OK 97 97 100 100 1.9-3.7 2071/2.5=88, 262=84...(7) QE PHE 50 - QB TYR 352 far 2 97 3 - 5.5-9.9 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 2 assignments used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.1-2.6 3.4=100 H TYR 52 - QB TYR 352 far 2 100 3 - 4.4-10.8 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.0-3.7 4.0=100 H GLU 54 - QB TYR 52 far 7 93 8 - 4.1-6.6 H GLU 53 - QB TYR 352 far 2 100 3 - 5.1-10.6 H GLU 54 - QB TYR 352 far 0 93 0 - 6.6-11.5 Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 5.50 A increased from 4.76 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.1-5.4 5.7=92, ~62=66...(8) QE TYR 52 - HA TYR 352 far 10 100 10 - 3.0-9.1 QE TYR 52 - HA GLN 364 far 0 69 0 - 7.2-15.2 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 4 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 1.8-3.4 3.7=100 QD TYR 52 - HA TYR 352 far 2 92 3 - 4.2-9.3 QD TYR 52 - HA GLN 364 far 0 59 0 - 8.3-15.5 QD TYR 52 - HA GLN 64 far 0 59 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 5.50 A increased from 4.65 A): 3 out of 15 assignments used, quality = 1.00: QD PHE 50 + HA TYR 52 OK 97 97 100 100 4.2-5.4 2.2/2071=98, ~262=70...(5) HD2 HIS 51 + HA TYR 52 OK 78 100 95 82 3.6-5.3 2089/2084=64, 152/3.0=34, 69=21 QD PHE 50 + HA GLN 64 OK 50 64 78 100 4.8-6.2 275/3.0=87, 276/3.0=80...(5) QE PHE 92 - HA TYR 52 far 14 93 15 - 3.1-8.7 HD2 HIS 51 - HA GLN 364 far 2 70 3 - 4.8-24.4 QD PHE 50 - HA GLN 364 far 2 64 3 - 6.0-17.4 QE PHE 92 - HA GLN 364 far 2 61 3 - 4.7-13.6 QE PHE 92 - HA GLU 114 far 0 59 0 - 6.4-8.1 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 6.7-14.7 QE PHE 92 - HA TYR 352 far 0 93 0 - 6.8-10.5 QD PHE 50 - HA GLU 414 far 0 63 0 - 7.7-14.9 QE PHE 92 - HA GLN 64 far 0 61 0 - 8.0-11.5 HD2 HIS 51 - HA TYR 352 far 0 100 0 - 8.8-18.1 QD PHE 50 - HA TYR 352 far 0 97 0 - 8.8-14.5 QE PHE 92 - HA GLU 414 far 0 59 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.95: QE PHE 50 + HA TYR 52 OK 95 100 100 95 2.2-4.2 262/2.5=67, 72=44...(7) QE PHE 50 - HA GLN 64 far 2 69 3 - 4.4-5.8 QE PHE 50 - HA GLU 414 far 0 67 0 - 6.2-14.4 QE PHE 50 - HA TYR 352 far 0 100 0 - 7.6-13.0 QE PHE 50 - HA GLN 364 far 0 69 0 - 8.0-16.7 QE PHE 50 - HA GLU 114 far 0 67 0 - 9.6-15.0 Violated in 4 structures by 0.02 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.9 3.0=100 H TYR 52 - HA TYR 352 far 0 100 0 - 6.5-13.7 H GLN 71 - HA GLN 64 far 0 68 0 - 7.5-9.4 H TYR 52 - HA GLN 364 far 0 69 0 - 7.5-19.9 H GLN 71 - HA GLU 414 far 0 66 0 - 9.3-26.6 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 6 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.4 799=94, 61/3.7=37...(5) H GLU 54 - HA TYR 52 far 0 93 0 - 4.8-6.4 H GLU 53 - HA TYR 352 far 0 100 0 - 5.2-13.4 H GLU 54 - HA TYR 352 far 0 93 0 - 6.4-13.6 H GLU 53 - HA GLN 364 far 0 70 0 - 9.0-21.0 H GLU 53 - HA GLN 64 far 0 70 0 - 9.9-14.0 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 9 assignments used, quality = 0.97: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.6-3.9 1624=80, 1294/2.9=79...(9) QG2 THR 56 + HA GLU 53 OK 33 65 55 92 3.7-6.0 ~2120=32, ~2101=29...(12) QG2 THR 56 - HA GLU 353 far 7 65 10 - 3.8-12.1 QG2 THR 56 - HA ALA 417 lone 0 62 35 0 3.5-15.7 QG2 THR 56 - HA ALA 117 far 0 62 0 - 7.3-12.8 QB ALA 116 - HA GLU 53 far 0 98 0 - 7.6-12.3 QB ALA 116 - HA GLU 353 far 0 98 0 - 8.7-14.3 HG3 GLN 91 - HA ALA 417 far 0 72 0 - 9.0-17.1 QB ALA 116 - HA ALA 417 far 0 96 0 - 9.8-15.1 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 7 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 ARG 123 - QG GLU 353 far 3 63 5 - 1.9-17.7 HB3 GLU 53 - QG GLU 353 far 0 100 0 - 3.6-13.5 HB3 ARG 124 - QG GLU 353 far 0 100 0 - 4.9-20.8 HB ILE 100 - QG GLU 353 far 0 81 0 - 7.4-15.0 HB ILE 100 - QG GLU 53 far 0 81 0 - 8.9-11.5 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 9.6-15.3 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 3 assignments used, quality = 0.47: QB ALA 55 + QG GLU 53 OK 47 99 48 100 2.7-4.6 1710=98, 1709/2.5=58...(11) QB ALA 55 - QG GLU 353 far 10 99 10 - 3.5-9.4 HB3 LEU 118 - QG GLU 353 far 0 65 0 - 9.7-19.0 Violated in 18 structures by 0.44 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.94: QG2 THR 56 + QG GLU 53 OK 94 99 95 100 1.9-5.0 2081/2.5=60, 1766=55...(17) QG2 THR 56 - QG GLU 353 far 5 99 5 - 2.8-10.8 HB3 LEU 62 - QG GLU 53 far 0 76 0 - 9.4-13.9 HB3 LEU 62 - QG GLU 353 far 0 76 0 - 9.6-16.1 Violated in 1 structures by 0.06 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 6 assignments used, quality = 0.00: QG2 ILE 100 - QG GLU 353 poor 20 87 23 - 4.9-12.8 HB3 LEU 96 - QG GLU 53 far 0 100 0 - 7.3-9.6 QG2 ILE 100 - QG GLU 53 far 0 87 0 - 7.6-10.7 HB3 LEU 96 - QG GLU 353 far 0 100 0 - 7.9-13.2 QG1 VAL 88 - QG GLU 353 far 0 97 0 - 9.3-15.2 QD2 LEU 118 - QG GLU 353 far 0 100 0 - 9.4-16.6 Violated in 18 structures by 1.36 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 7 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 MET 83 - HG2 ARG 78 far 4 76 5 - 3.5-6.4 HB2 GLU 60 - HB3 GLU 53 far 1 57 3 - 2.5-11.2 QG GLU 53 - HB3 GLU 353 far 0 100 0 - 3.6-13.5 HB2 GLU 60 - HB3 GLU 353 far 0 57 0 - 4.2-15.8 HB3 GLN 64 - HB3 GLU 353 far 0 92 0 - 9.6-23.2 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 9.7-15.4 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 4 assignments used, quality = 0.35: QG2 THR 56 + HB3 GLU 53 OK 35 93 38 99 1.9-5.8 2078/2.5=70, 2582/1.8=56...(12) QG2 THR 56 - HB3 GLU 353 far 5 93 5 - 3.1-13.0 HB3 LEU 62 - HB3 GLU 53 far 0 89 0 - 9.6-17.2 Violated in 20 structures by 1.05 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 5.01 A increased from 4.22 A): 1 out of 8 assignments used, quality = 0.91: QG2 THR 56 + HB2 GLU 53 OK 91 93 98 100 2.7-5.2 2081/1.8=95, 2078/2.5=89...(13) ?HB3 LEU 73 - QB ARG 70 far 9 71 13 - 5.0-6.9 QG2 THR 56 - HB2 GLU 353 far 7 93 8 - 2.5-11.8 HG3 GLN 91 - QB ARG 370 far 0 70 0 - 7.4-20.4 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 8.7-11.6 HB3 LEU 62 - QB ARG 370 far 0 72 0 - 9.2-16.3 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 9.2-10.8 Violated in 1 structures by 0.01 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 12 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.1 2.5=100 QB ALA 63 - QB ARG 370 far 0 86 0 - 6.8-14.6 QB ALA 63 - HB2 GLU 353 far 0 100 0 - 6.9-16.4 QB ALA 63 - QB ARG 70 far 0 86 0 - 7.2-8.8 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 7.7-13.2 QB ALA 117 - QB ARG 370 far 0 60 0 - 8.3-19.6 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 8.5-10.9 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 8.8-11.2 QB ALA 117 - HB2 GLU 353 far 0 76 0 - 9.2-18.3 HB3 LEU 122 - HB2 GLU 353 far 0 73 0 - 9.5-22.4 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 8 assignments used, quality = 0.93: HA TYR 52 + QG GLU 53 OK 93 100 100 93 3.0-3.4 2073/2093=71...(6) HA TYR 52 - QG GLU 353 far 0 100 0 - 4.9-13.1 HD2 PRO 58 - QG GLU 353 far 0 98 0 - 5.2-11.0 HA GLN 64 - QG GLU 353 far 0 83 0 - 6.3-20.1 HD2 PRO 58 - QG GLU 53 far 0 98 0 - 7.2-9.0 HA ALA 63 - QG GLU 353 far 0 100 0 - 7.4-18.4 HA GLN 64 - QG GLU 53 far 0 83 0 - 8.3-13.9 HA ALA 63 - QG GLU 53 far 0 100 0 - 8.9-15.1 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.50 A increased from 5.18 A): 1 out of 11 assignments used, quality = 0.92: HA GLU 54 + QG GLU 53 OK 92 100 93 100 4.9-6.1 4.5/1710=79, 2186/814=65...(13) HD2 PRO 97 - QG GLU 53 far 17 99 18 - 4.1-7.1 HD3 PRO 58 - QG GLU 353 far 12 97 13 - 4.9-10.2 HA GLU 54 - QG GLU 353 far 2 100 3 - 5.5-10.9 HD3 PRO 98 - QG GLU 53 far 0 98 0 - 6.3-10.0 HD2 PRO 97 - QG GLU 353 far 0 99 0 - 6.4-12.3 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 7.5-10.0 HD2 PRO 126 - QG GLU 353 far 0 100 0 - 8.0-23.6 QA GLY 128 - QG GLU 353 far 0 96 0 - 8.4-24.6 HD3 PRO 98 - QG GLU 353 far 0 98 0 - 9.1-16.5 HA GLU 113 - QG GLU 53 far 0 63 0 - 9.9-17.0 Violated in 18 structures by 0.33 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 0 out of 2 assignments used, quality = 0.00: HB2 HIS 51 - QG GLU 53 far 15 100 15 - 4.9-6.8 HB2 HIS 51 - QG GLU 353 far 0 100 0 - 6.9-16.8 Violated in 20 structures by 1.16 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.50 A increased from 5.20 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + QG GLU 53 OK 99 99 100 100 4.4-5.7 2.2/2088=93...(9) QE TYR 52 - QG GLU 353 far 15 99 15 - 4.4-9.7 Violated in 6 structures by 0.04 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QG GLU 53 OK 98 99 100 99 3.4-4.2 61/2093=74, 3.7/2084=61...(8) QD TYR 52 - QG GLU 353 far 10 99 10 - 4.4-9.2 Violated in 0 structures by 0.00 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.99 A increased from 4.21 A): 1 out of 6 assignments used, quality = 0.68: HD2 HIS 51 + QG GLU 53 OK 68 100 100 68 3.4-5.1 4.2/258=62, 2070/2084=17 QD PHE 50 - QG GLU 53 far 5 93 5 - 5.1-7.5 QE PHE 92 - QG GLU 53 far 0 97 0 - 6.3-10.6 HD2 HIS 51 - QG GLU 353 far 0 100 0 - 6.9-17.1 QD PHE 50 - QG GLU 353 far 0 93 0 - 7.4-14.6 QE PHE 92 - QG GLU 353 far 0 97 0 - 8.2-10.3 Violated in 1 structures by 0.01 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.50 A increased from 5.27 A): 1 out of 2 assignments used, quality = 0.34: QE PHE 50 + QG GLU 53 OK 34 76 68 66 4.0-6.5 797/2093=52, 2071/2084=29 QE PHE 50 - QG GLU 353 far 2 76 3 - 5.6-13.4 Violated in 20 structures by 0.49 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 1 out of 6 assignments used, quality = 0.92: H THR 56 + QG GLU 53 OK 92 95 98 100 1.8-4.6 814=91, 3.6/1710=61...(11) H THR 56 - QG GLU 353 far 9 95 10 - 3.4-11.2 H HIS 51 - QG GLU 53 far 5 100 5 - 4.3-7.5 H ALA 63 - QG GLU 353 far 0 100 0 - 6.5-16.1 H ALA 63 - QG GLU 53 far 0 100 0 - 6.8-12.7 H HIS 51 - QG GLU 353 far 0 100 0 - 8.9-16.6 Violated in 1 structures by 0.03 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: HE1 HIS 51 + QG GLU 53 OK 100 100 100 100 1.9-4.0 258=90, 260/2.5=79...(6) HE1 HIS 51 - QG GLU 353 far 2 100 3 - 4.5-15.3 H GLN 64 - QG GLU 353 far 2 68 3 - 5.3-17.7 H GLN 64 - QG GLU 53 far 0 68 0 - 6.9-13.0 Violated in 0 structures by 0.00 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.99: H GLU 53 + QG GLU 53 OK 99 100 100 99 1.5-2.2 801=62, 3.0/96=57...(11) H GLU 54 - QG GLU 53 poor 19 97 20 - 3.6-4.5 H GLU 53 - QG GLU 353 far 5 100 5 - 3.7-13.0 H GLU 54 - QG GLU 353 far 0 97 0 - 4.9-11.9 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 6 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 3.1-5.0 816=85, 2091/2.5=84...(8) H THR 56 - HB3 GLU 353 far 2 85 3 - 4.5-12.5 H HIS 51 - HB3 GLU 53 far 0 97 0 - 6.8-10.4 H ALA 63 - HB3 GLU 53 far 0 99 0 - 7.4-15.4 H HIS 51 - HB3 GLU 353 far 0 97 0 - 8.8-19.4 H ALA 63 - HB3 GLU 353 far 0 99 0 - 8.9-19.0 Violated in 1 structures by 0.01 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + HB3 GLU 53 OK 98 99 100 99 2.2-3.6 3.8=83, 2093/2.5=65...(7) H GLU 54 + HB3 GLU 53 OK 76 89 93 93 1.6-3.6 718/3.0=52, 4.7=47...(7) H GLU 53 - HB3 GLU 353 far 0 99 0 - 5.4-14.2 H GLU 54 - HB3 GLU 353 far 0 89 0 - 7.8-12.6 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 9 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 2.0-3.5 815=94, 2091/2.5=83...(9) H THR 56 - HB2 GLU 353 far 2 99 3 - 4.6-11.4 H HIS 51 - HB2 GLU 53 far 0 100 0 - 7.2-10.0 H HIS 51 - HB2 GLU 353 far 0 100 0 - 8.0-17.9 H ALA 63 - HB2 GLU 53 far 0 100 0 - 9.0-14.5 H ALA 63 - QB ARG 370 far 0 86 0 - 9.1-16.1 H GLU 90 - QB ARG 370 far 0 58 0 - 9.1-19.2 H ALA 63 - QB ARG 70 far 0 86 0 - 9.4-11.1 H ALA 63 - HB2 GLU 353 far 0 100 0 - 9.6-18.0 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.99: H GLU 53 + HB2 GLU 53 OK 98 99 100 98 2.4-3.5 3.8=77, 803/1.8=63...(7) H GLU 54 + HB2 GLU 53 OK 72 89 95 86 1.6-3.5 718/3.0=50, 4.7=43...(6) H GLU 53 - HB2 GLU 353 far 2 99 3 - 3.8-13.1 H GLU 54 - HB2 GLU 353 far 0 89 0 - 7.1-11.6 H ARG 44 - QB ARG 370 far 0 46 0 - 7.7-25.4 H ARG 44 - QB ARG 70 far 0 46 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.52: H GLN 71 + QB ARG 70 OK 52 53 100 98 2.2-3.0 4.0=84, 222/3.2=41...(9) H ARG 74 - QB ARG 70 far 6 74 8 - 3.9-4.9 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 6 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.8-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 86 89 100 97 2.1-3.1 718=87, 4.5/96=34...(7) H GLU 53 - HA GLU 353 far 0 99 0 - 6.5-13.4 H GLU 53 - HA ALA 417 far 0 97 0 - 7.4-16.9 H GLU 54 - HA GLU 353 far 0 89 0 - 8.3-12.1 H GLU 53 - HA ALA 117 far 0 97 0 - 9.2-16.7 Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 5.15 A increased from 4.58 A): 1 out of 7 assignments used, quality = 0.97: HB3 GLU 53 + HB THR 56 OK 97 97 100 100 2.1-5.4 2081/2.1=91, 2.5/2103=72...(14) HB3 GLU 53 - HB THR 356 far 7 97 8 - 4.0-13.9 HG2 ARG 123 - HB THR 356 lone 2 83 35 8 3.2-17.8 ~2109=7 HB ILE 100 - HB THR 356 far 0 95 0 - 6.3-14.9 HB3 ARG 124 - HB THR 356 far 0 100 0 - 6.4-21.3 HG2 ARG 123 - HB THR 56 far 0 83 0 - 9.0-15.8 HB ILE 100 - HB THR 56 far 0 95 0 - 9.1-12.5 Violated in 3 structures by 0.03 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.31 A increased from 4.06 A): 2 out of 9 assignments used, quality = 0.85: HB2 GLU 53 + HB THR 56 OK 76 78 98 100 1.6-4.4 2.5/2103=58, 1.8/2101=55...(14) HB3 GLU 60 + HB THR 56 OK 37 98 38 100 3.9-7.3 2233/2.1=76, ~2465=57...(14) QB ARG 123 - HB THR 356 far 12 78 15 - 3.9-15.2 HB2 GLU 53 - HB THR 356 far 4 78 5 - 2.8-12.8 HB3 GLU 60 - HB THR 356 far 2 98 3 - 4.3-13.9 QB GLU 54 - HB THR 356 far 2 78 3 - 2.3-10.8 QB GLU 54 - HB THR 56 far 0 78 0 - 5.8-6.9 QB ARG 123 - HB THR 56 far 0 78 0 - 7.7-13.5 HB2 ARG 103 - HB THR 356 far 0 100 0 - 9.6-20.6 Violated in 1 structures by 0.00 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 6 assignments used, quality = 0.98: QG GLU 53 + HB THR 56 OK 97 100 98 100 1.4-4.3 2078/2.1=72...(17) HB2 GLU 60 + HB THR 56 OK 27 78 35 99 3.4-6.9 2236/2.1=58, ~2233=47...(12) QG GLU 53 - HB THR 356 far 10 100 10 - 1.6-12.3 HB2 GLU 60 - HB THR 356 far 0 78 0 - 5.4-12.4 HB3 GLN 64 - HB THR 356 far 0 99 0 - 7.1-20.1 HB3 GLN 64 - HB THR 56 far 0 99 0 - 9.3-12.5 Violated in 1 structures by 0.01 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 60 - HB THR 56 far 15 100 15 - 3.6-6.3 HG2 GLU 60 - HB THR 356 far 2 100 3 - 4.8-14.2 HB2 PRO 58 - HB THR 356 far 0 92 0 - 6.7-14.7 HB2 PRO 58 - HB THR 56 far 0 92 0 - 8.1-9.9 Violated in 20 structures by 1.29 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 5.16 A increased from 4.34 A): 1 out of 6 assignments used, quality = 0.92: HG3 GLU 60 + HB THR 56 OK 92 95 98 100 2.8-5.7 1765/2.1=95, ~2231=76...(12) HG3 GLU 60 - HB THR 356 far 5 95 5 - 3.1-13.4 HB2 PRO 58 - HB THR 356 far 0 68 0 - 6.7-14.7 HB2 PRO 58 - HB THR 56 far 0 68 0 - 8.1-9.9 QG GLU 99 - HB THR 356 far 0 60 0 - 8.2-14.7 QG GLU 99 - HB THR 56 far 0 60 0 - 8.6-13.3 Violated in 3 structures by 0.06 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.7-4.1 4.6=81, 1707/3.0=76...(10) QB ALA 55 - HA THR 356 far 2 100 3 - 4.8-10.4 QB ALA 102 - HA THR 356 far 0 97 0 - 9.9-17.0 Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.84 A increased from 4.55 A): 2 out of 7 assignments used, quality = 0.97: QG GLU 53 + HA THR 56 OK 90 100 90 100 3.5-6.1 2091/3.0=78, 2078/3.2=78...(19) HB2 GLU 60 + HA THR 56 OK 72 78 93 100 3.7-6.2 2236/3.2=62, 3.0/2108=55...(11) QG GLU 53 - HA THR 356 poor 20 100 20 - 1.9-12.5 HB3 GLN 64 - HA THR 356 far 0 99 0 - 5.9-19.3 HB2 GLU 60 - HA THR 356 far 0 78 0 - 7.6-12.0 HB2 LEU 118 - HA THR 356 far 0 65 0 - 7.9-20.2 HB3 GLN 64 - HA THR 56 far 0 99 0 - 9.0-13.9 Violated in 1 structures by 0.05 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.50 A increased from 5.02 A): 1 out of 4 assignments used, quality = 0.92: HG3 GLU 60 + HA THR 56 OK 92 100 93 100 3.3-6.5 2229/3.2=91, ~2231=69...(13) HG3 GLU 60 - HA THR 356 far 2 100 3 - 5.3-13.0 QG GLU 99 - HA THR 356 far 0 97 0 - 6.2-14.5 HG2 GLN 101 - HA THR 356 far 0 71 0 - 9.5-16.1 Violated in 2 structures by 0.06 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.50 A increased from 5.04 A): 3 out of 10 assignments used, quality = 0.98: HB2 GLU 53 + HA THR 56 OK 85 87 98 100 4.1-6.1 815/3.0=88, 2582/3.2=72...(17) HB3 GLU 60 + HA THR 56 OK 80 95 85 100 4.0-6.8 2233/3.2=84, 3.0/2108=70...(13) QB ARG 123 + HA THR 356 OK 34 87 53 74 4.0-14.4 2.5/2110=74, ~2101=1 HB2 GLU 53 - HA THR 356 poor 17 87 20 - 2.3-12.9 QB GLU 54 - HA THR 356 far 9 68 13 - 1.7-10.9 HB3 GLU 60 - HA THR 356 far 0 95 0 - 6.2-13.5 QB GLU 54 - HA THR 56 far 0 68 0 - 6.8-7.5 QB ARG 123 - HA THR 56 far 0 87 0 - 7.2-13.8 HB VAL 104 - HA THR 356 far 0 68 0 - 7.9-19.1 HB2 ARG 103 - HA THR 356 far 0 100 0 - 8.5-19.2 Violated in 0 structures by 0.00 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 6 assignments used, quality = 0.00: HG2 ARG 123 - HA THR 356 lone 5 89 48 13 3.1-16.4 2.5/2109=12 HB ILE 100 - HA THR 356 lone 0 73 33 1 4.6-13.8 HB2 LEU 122 - HA THR 356 far 0 98 0 - 6.6-18.2 HG2 ARG 123 - HA THR 56 far 0 89 0 - 8.7-16.0 HG2 GLN 91 - HA THR 356 far 0 100 0 - 8.8-16.6 HG2 ARG 103 - HA THR 356 far 0 99 0 - 8.8-19.8 Violated in 11 structures by 2.80 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 8 assignments used, quality = 0.00: HA GLU 54 - HA THR 356 far 12 97 13 - 2.5-9.9 HD3 PRO 58 - HA THR 356 poor 11 68 50 33 1.8-13.6 1764/3.2=12, 821/3.6=10...(5) HD2 PRO 97 - HA THR 356 far 9 76 13 - 4.6-11.4 HA GLU 54 - HA THR 56 far 0 97 0 - 6.0-7.0 HD3 PRO 58 - HA THR 56 far 0 68 0 - 6.7-7.2 HD2 PRO 97 - HA THR 56 far 0 76 0 - 7.9-9.5 HD3 PRO 98 - HA THR 356 far 0 99 0 - 8.4-16.5 HA ARG 48 - HA THR 356 far 0 99 0 - 8.6-19.2 Violated in 10 structures by 0.40 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 7 assignments used, quality = 0.00: HB2 ARG 124 - QB ALA 355 far 0 100 0 - 4.8-18.1 HG LEU 96 - QB ALA 355 far 0 83 0 - 5.2-12.2 QB ALA 61 - QB ALA 355 far 0 100 0 - 6.3-10.7 HB2 ARG 124 - QB ALA 55 far 0 100 0 - 6.4-17.0 QB ALA 61 - QB ALA 55 far 0 100 0 - 7.1-9.8 HB3 ARG 103 - QB ALA 355 far 0 78 0 - 7.2-18.9 HG LEU 96 - QB ALA 55 far 0 83 0 - 8.5-11.9 Violated in 20 structures by 2.82 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 5.20 A increased from 4.63 A): 2 out of 10 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.8-5.0 4.5=100 HA GLU 54 + QB ALA 355 OK 27 100 63 43 3.5-10.1 2183/235=18, 2117/2.1=16...(5) HD3 PRO 58 - QB ALA 355 poor 18 90 20 - 4.2-13.3 HD2 PRO 97 - QB ALA 355 lone 6 95 40 15 4.4-11.8 3423/235=12, 2117/2.1=2 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 6.3-8.4 QA GLY 128 - QB ALA 355 far 0 99 0 - 6.4-21.2 HD3 PRO 98 - QB ALA 355 far 0 100 0 - 6.5-15.5 HD2 PRO 126 - QB ALA 355 far 0 98 0 - 7.0-20.8 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.6-8.3 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 - HA ALA 55 far 0 85 0 - 5.2-6.1 QG2 THR 56 - HA ALA 355 far 0 85 0 - 5.7-10.2 Violated in 20 structures by 1.43 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.85 A increased from 4.57 A): 1 out of 7 assignments used, quality = 0.98: QB GLU 54 + HA ALA 55 OK 98 100 100 98 3.9-4.9 808/3.0=85, 2.5/2117=57...(6) QB GLU 54 - HA ALA 355 poor 17 100 58 30 1.7-12.5 2.5/2117=14, ~2113=9...(4) HB3 PRO 97 - HA ALA 355 far 0 83 0 - 5.9-13.9 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 8.1-10.6 HB3 GLU 60 - HA ALA 355 far 0 97 0 - 8.4-14.3 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 8.5-10.7 HB2 ARG 103 - HA ALA 355 far 0 85 0 - 9.3-21.0 Violated in 3 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 9 assignments used, quality = 0.00: HB2 ARG 124 - HA ALA 55 far 0 71 0 - 6.0-18.4 HG LEU 122 - HA ALA 355 far 0 96 0 - 7.8-23.1 HB2 ARG 124 - HA ALA 355 far 0 71 0 - 8.0-23.4 QB ALA 61 - HA ALA 355 far 0 60 0 - 8.3-11.9 QB ALA 61 - HA ALA 55 far 0 60 0 - 8.3-10.9 HB3 GLU 125 - HA ALA 55 far 0 95 0 - 8.8-19.0 HB3 ARG 103 - HA ALA 355 far 0 99 0 - 9.3-22.7 HB3 GLU 125 - HA ALA 355 far 0 95 0 - 9.4-22.9 HB3 GLN 101 - HA ALA 355 far 0 63 0 - 10.0-17.3 Violated in 20 structures by 2.98 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 2 out of 8 assignments used, quality = 0.99: HA GLU 54 + HA ALA 55 OK 98 100 100 98 4.5-4.8 2.5/2115=58, 813/3.6=57...(9) HA GLU 54 + HA ALA 355 OK 24 100 65 36 2.6-12.9 2113/2.1=13, 2.5/2115=10...(6) HD3 PRO 58 - HA ALA 355 poor 18 90 20 - 3.4-16.1 HD2 PRO 97 - HA ALA 355 lone 3 95 33 10 4.5-12.0 3423/47=6, 2113/2.1=3 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 6.8-9.3 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 6.9-8.1 HD3 PRO 98 - HA ALA 355 far 0 100 0 - 8.0-16.3 QA GLY 128 - HA ALA 355 far 0 99 0 - 8.5-27.1 Violated in 2 structures by 0.01 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 1 out of 9 assignments used, quality = 0.62: H GLY 57 + HB THR 56 OK 62 63 100 99 2.4-4.4 4.4=80, 3.6/110=78...(8) HE21 GLN 59 - HB THR 356 far 12 68 18 - 3.2-15.0 HE21 GLN 64 - HB THR 356 far 5 99 5 - 3.7-16.1 HE21 GLN 64 - HB THR 56 far 0 99 0 - 6.4-8.6 H GLY 57 - HB THR 356 far 0 63 0 - 6.5-10.8 HE21 GLN 59 - HB THR 56 far 0 68 0 - 6.9-12.2 H LEU 122 - HB THR 356 far 0 100 0 - 7.5-20.1 HE21 GLN 101 - HB THR 56 far 0 76 0 - 8.1-12.3 HE21 GLN 101 - HB THR 356 far 0 76 0 - 9.7-16.1 Violated in 2 structures by 0.02 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 7 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.1-2.7 3.0/110=82, 4.1=80...(11) H THR 56 - HB THR 356 far 0 87 0 - 5.0-11.2 H HIS 51 - HB THR 356 far 0 98 0 - 5.0-16.9 H HIS 51 - HB THR 56 far 0 98 0 - 6.2-10.4 H ALA 117 - HB THR 356 far 0 68 0 - 8.4-19.0 H ALA 63 - HB THR 356 far 0 99 0 - 8.5-16.2 H ALA 63 - HB THR 56 far 0 99 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 4.82 A): 1 out of 7 assignments used, quality = 0.78: H GLU 53 + HB THR 56 OK 78 83 100 95 1.3-3.5 3.8/2101=51, 4.4/2103=48...(9) H GLN 59 - HB THR 356 far 14 78 18 - 4.5-12.3 H GLU 53 - HB THR 356 far 8 83 10 - 2.7-12.6 H GLN 59 - HB THR 56 far 0 78 0 - 6.8-9.0 H GLN 101 - HB THR 356 far 0 60 0 - 8.9-16.3 H GLY 127 - HB THR 356 far 0 78 0 - 9.8-28.9 H GLN 101 - HB THR 56 far 0 60 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 10 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.0-3.6 3.6=100 HE21 GLN 59 - HA THR 356 far 15 85 18 - 2.8-15.4 HE21 GLN 64 - HA THR 356 far 2 92 3 - 4.2-15.5 H GLY 57 - HA THR 356 far 0 81 0 - 5.0-10.0 HE21 GLN 64 - HA THR 56 far 0 92 0 - 5.3-9.6 H LEU 122 - HA THR 356 far 0 99 0 - 5.6-18.4 HE21 GLN 59 - HA THR 56 far 0 85 0 - 6.8-11.6 H ALA 95 - HA THR 356 far 0 76 0 - 7.4-12.8 HE21 GLN 101 - HA THR 356 far 0 90 0 - 8.5-15.6 H ALA 95 - HA THR 56 far 0 76 0 - 9.6-13.1 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 6 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.8-2.9 3.0=100 H HIS 51 - HA THR 356 far 2 100 3 - 2.6-15.8 H THR 56 - HA THR 356 far 0 100 0 - 5.6-11.3 H HIS 51 - HA THR 56 far 0 100 0 - 8.3-13.2 H ALA 63 - HA THR 356 far 0 99 0 - 9.4-15.4 H ALA 63 - HA THR 56 far 0 99 0 - 9.4-12.4 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 6 assignments used, quality = 0.73: H GLY 57 + HA ALA 55 OK 73 81 100 91 3.3-4.7 8151/2.1=75, 4.7/155=25...(7) H GLY 57 - HA ALA 355 poor 16 81 20 - 3.4-12.9 HE21 GLN 59 - HA ALA 355 far 0 76 0 - 7.2-19.8 HE21 GLN 59 - HA ALA 55 far 0 76 0 - 8.9-12.6 HE21 GLN 101 - HA ALA 355 far 0 68 0 - 9.0-16.8 H ALA 95 - HA ALA 355 far 0 85 0 - 9.6-15.4 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 3 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.1-3.5 3.6=100 H THR 56 - HA ALA 355 far 0 100 0 - 5.4-11.1 H HIS 51 - HA ALA 355 far 0 96 0 - 5.6-14.7 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 4 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.9 3.0=100 H ALA 55 - HA ALA 355 far 2 99 3 - 3.2-12.1 H ASP 120 - HA ALA 355 far 0 90 0 - 5.9-20.1 H ASP 120 - HA ALA 55 far 0 90 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 2 out of 9 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.3-2.8 3.0=100 H GLY 57 + HA3 GLY 357 OK 42 100 60 70 2.7-11.6 3.0/950=19, 158=18...(11) HE21 GLN 59 - HA3 GLY 57 far 7 100 8 - 3.7-7.8 HE21 GLN 59 - HA3 GLY 357 far 0 100 0 - 4.8-17.1 HE21 GLN 101 - HA3 GLY 357 far 0 100 0 - 7.1-13.0 H ALA 95 - HA3 GLY 357 far 0 100 0 - 7.7-10.9 H ALA 95 - HA3 GLY 57 far 0 100 0 - 7.9-12.1 H LEU 122 - HA3 GLY 57 far 0 60 0 - 8.0-12.1 HE21 GLN 101 - HA3 GLY 57 far 0 100 0 - 8.6-12.6 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 12 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.3-2.9 3.0=100 H GLY 57 - HA2 GLY 357 poor 20 99 30 67 1.2-12.3 2127/1.8=21, 3.0/950=19...(10) HE21 GLN 59 - HA2 GLY 57 far 7 100 8 - 2.7-7.4 HE21 GLN 59 - HA2 GLY 357 far 7 100 8 - 3.8-16.1 HE21 GLN 64 - HA2 GLY 357 far 2 60 3 - 3.9-13.8 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 6.3-9.8 HE21 GLN 101 - HA2 GLY 357 far 0 100 0 - 6.7-14.5 H ALA 95 - HA2 GLY 357 far 0 98 0 - 7.2-11.3 H LEU 122 - HA2 GLY 57 far 0 78 0 - 7.9-13.1 H ALA 95 - HA2 GLY 57 far 0 98 0 - 8.2-11.7 H LEU 122 - HA2 GLY 357 far 0 78 0 - 9.0-20.3 HE21 GLN 101 - HA2 GLY 57 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 1 out of 6 assignments used, quality = 0.56: H GLN 59 + HA2 GLY 57 OK 56 60 100 94 3.1-4.4 2130/1.8=73, 832/3.7=40...(6) H GLU 54 - HA2 GLY 357 poor 15 73 20 - 2.9-13.3 H GLN 59 - HA2 GLY 357 poor 12 60 40 52 1.0-13.1 2130/1.8=17, 2130/950=15...(8) H GLU 53 - HA2 GLY 57 far 5 95 5 - 5.4-7.8 H GLU 53 - HA2 GLY 357 lone 1 95 23 4 4.0-9.0 159/2128=4 H GLU 54 - HA2 GLY 57 far 0 73 0 - 6.7-8.3 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 6 assignments used, quality = 0.53: H GLN 59 + HA3 GLY 57 OK 53 60 100 89 3.1-4.7 2129/1.8=55, 170=41...(6) H GLN 59 - HA3 GLY 357 poor 12 60 43 48 2.0-13.6 2129/1.8=12, 2129/950=11...(8) H GLU 53 - HA3 GLY 57 far 9 95 10 - 4.4-7.9 H GLU 54 - HA3 GLY 357 far 6 73 8 - 3.8-12.7 H GLU 54 - HA3 GLY 57 far 0 73 0 - 5.3-8.0 H GLU 53 - HA3 GLY 357 far 0 95 0 - 5.7-9.1 Violated in 2 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.94: QG2 VAL 119 + HB2 PRO 58 OK 94 99 95 100 1.4-4.8 2140/1.8=77, 2.1/2133=59...(17) QG2 VAL 119 - HB2 PRO 358 far 0 99 0 - 7.3-14.1 QD2 LEU 68 - HB2 PRO 358 far 0 99 0 - 7.5-17.2 HG LEU 65 - HB2 PRO 58 far 0 100 0 - 7.5-10.9 HG LEU 65 - HB2 PRO 358 far 0 100 0 - 9.2-15.3 Violated in 5 structures by 0.10 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.6-3.9 2138/1.8=87, 2.1/8259=69...(14) QB ALA 116 - HB2 PRO 358 far 0 100 0 - 5.8-12.2 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 3 assignments used, quality = 1.00: QG1 VAL 119 + HB2 PRO 58 OK 100 100 100 100 1.9-4.0 2.1/2131=86, 2139/1.8=80...(19) QG1 VAL 119 - HB2 PRO 358 far 0 100 0 - 8.3-13.9 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 9.5-11.4 Violated in 2 structures by 0.02 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 1 out of 13 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 58 - HB2 PRO 358 far 15 100 15 - 4.2-15.0 HD2 PRO 97 - HB2 PRO 358 far 12 100 13 - 3.4-16.4 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 5.5-9.2 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 6.0-10.2 HA3 GLY 94 - HB2 PRO 358 far 0 63 0 - 6.0-18.0 HD3 PRO 98 - HB2 PRO 358 far 0 85 0 - 6.3-21.1 HD2 PRO 97 - HB2 PRO 58 far 0 100 0 - 6.3-8.9 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 7.7-10.5 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 7.8-10.6 HA GLU 54 - HB2 PRO 358 far 0 92 0 - 8.6-16.0 HA GLU 113 - HB2 PRO 358 far 0 87 0 - 8.6-15.7 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 9.2-11.9 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 8 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 - 5.2-10.6 HD2 PRO 58 - HB2 PRO 358 far 0 97 0 - 5.9-15.4 HA ALA 63 - HB2 PRO 358 far 0 100 0 - 6.5-13.9 HA GLN 64 - HB2 PRO 358 far 0 85 0 - 6.6-17.9 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 7.4-10.0 HA TYR 52 - HB2 PRO 358 far 0 100 0 - 7.5-12.0 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 7.9-11.1 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 5 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.7-3.8 2.1/2132=76, 8252/1.8=68...(17) HA ALA 115 - HB2 PRO 58 far 0 96 0 - 5.9-8.4 HD2 PRO 98 - HB2 PRO 358 far 0 65 0 - 6.2-21.3 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 7.4-9.3 HA ALA 116 - HB2 PRO 358 far 0 100 0 - 8.4-15.7 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 4 assignments used, quality = 0.00: HA PHE 50 - HB2 PRO 358 far 0 85 0 - 8.3-14.0 HA PRO 98 - HB2 PRO 358 far 0 100 0 - 8.7-22.7 HD2 PRO 112 - HB2 PRO 58 far 0 65 0 - 9.5-12.2 HA PHE 50 - HB2 PRO 58 far 0 85 0 - 9.5-14.3 Violated in 20 structures by 5.49 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.49: QB ALA 116 + HB3 PRO 58 OK 49 99 50 99 2.3-5.4 2132/1.8=59, 2.1/8252=45...(13) QG2 THR 56 - HB3 PRO 358 far 0 60 0 - 4.3-11.0 QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 5.7-7.2 QB ALA 116 - HB3 PRO 358 far 0 99 0 - 6.3-13.1 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 9.9-13.9 Violated in 19 structures by 0.66 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 119 + HB3 PRO 58 OK 98 98 100 100 1.6-4.0 2.1/2140=81, 2133/1.8=67...(18) QG1 VAL 119 - HB3 PRO 358 far 0 98 0 - 8.6-14.0 QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 119 + HB3 PRO 58 OK 99 99 100 100 1.5-4.0 2131/1.8=74, 2.1/2139=64...(16) QG2 VAL 119 - HB3 PRO 358 far 0 99 0 - 7.5-13.8 QD2 LEU 68 - HB3 PRO 358 far 0 99 0 - 8.4-18.2 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.5-11.9 Violated in 2 structures by 0.01 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 1 out of 12 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 97 - HB3 PRO 358 far 15 100 15 - 3.5-15.6 HD3 PRO 58 - HB3 PRO 358 far 10 100 10 - 4.1-15.2 HD2 PRO 97 - HB3 PRO 58 far 2 100 3 - 4.6-7.6 HA GLU 54 - HB3 PRO 58 far 2 92 3 - 4.3-8.8 HD3 PRO 98 - HB3 PRO 358 far 0 85 0 - 6.1-20.3 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 7.1-9.9 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 7.1-10.2 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 7.1-10.9 HA3 GLY 94 - HB3 PRO 358 far 0 63 0 - 7.3-18.1 HA GLU 54 - HB3 PRO 358 far 0 92 0 - 8.1-15.2 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 9.0-11.6 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 8 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.0 3.0=100 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 4.9-9.5 HD2 PRO 58 - HB3 PRO 358 far 0 100 0 - 5.8-15.5 HA TYR 52 - HB3 PRO 358 far 0 100 0 - 7.1-11.3 HA GLN 64 - HB3 PRO 358 far 0 73 0 - 7.7-18.3 HA ALA 63 - HB3 PRO 358 far 0 100 0 - 8.3-14.2 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 8.9-11.3 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 9.5-12.4 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 13 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.0 3.0=100 HG3 PRO 97 - HD2 PRO 358 far 11 87 13 - 2.8-16.0 QB GLN 59 - HD2 PRO 358 poor 10 63 40 40 3.3-14.4 3.3/2181=10, 2211/832=8...(10) QB GLN 59 - HD2 PRO 58 far 0 63 0 - 4.9-6.2 HB3 PRO 58 - HD2 PRO 358 far 0 99 0 - 5.8-15.5 HB2 GLN 101 - HD2 PRO 358 far 0 71 0 - 5.9-17.6 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 6.1-8.3 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 7.7-10.6 HG3 PRO 98 - HD2 PRO 358 far 0 83 0 - 7.7-21.0 HG3 GLN 101 - HD2 PRO 358 far 0 60 0 - 8.6-19.9 HB2 GLU 125 - HD2 PRO 58 far 0 76 0 - 9.3-16.1 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 9.6-12.5 HB2 PRO 112 - HD2 PRO 58 far 0 90 0 - 9.8-12.7 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 8 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 358 far 0 99 0 - 5.0-15.1 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 5.1-9.1 HB2 PRO 58 - HD2 PRO 358 far 0 100 0 - 5.9-15.4 HG2 GLN 101 - HD2 PRO 358 far 0 73 0 - 7.5-18.5 HG2 GLU 67 - HD2 PRO 358 far 0 73 0 - 8.1-21.2 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 8.3-11.5 HB2 PRO 98 - HD2 PRO 358 far 0 100 0 - 9.0-22.4 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 3 assignments used, quality = 0.99: QG2 VAL 119 + HD2 PRO 58 OK 99 99 100 100 1.8-3.8 1760=79, 1758/1.8=77...(14) QG2 VAL 119 - HD2 PRO 358 far 0 99 0 - 6.2-13.7 QD2 LEU 68 - HD2 PRO 358 far 0 99 0 - 7.3-18.0 Violated in 1 structures by 0.02 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 12 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 58 - HD2 PRO 358 poor 20 100 20 - 2.1-16.0 HD2 PRO 97 - HD2 PRO 358 far 12 100 13 - 1.8-14.3 HA GLU 54 - HD2 PRO 58 far 2 92 3 - 3.5-6.7 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 4.7-7.3 HA GLU 54 - HD2 PRO 358 far 0 92 0 - 5.3-14.6 HD3 PRO 98 - HD2 PRO 358 far 0 85 0 - 5.3-18.7 HA3 GLY 94 - HD2 PRO 358 far 0 63 0 - 7.9-16.6 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 8.5-12.2 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 9.3-11.9 HA3 GLY 94 - HD2 PRO 58 far 0 63 0 - 9.4-12.3 HD3 PRO 98 - HD2 PRO 58 far 0 85 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 2 out of 10 assignments used, quality = 0.92: HA2 GLY 57 + HD2 PRO 58 OK 89 90 100 99 2.3-3.6 3.7=98, 831/832=23, ~821=10 HA2 GLY 57 + HD2 PRO 358 OK 26 90 60 48 1.0-14.3 1.8/2148=13, 950/3.7=12...(10) HA GLU 60 - HD2 PRO 358 far 17 100 18 - 3.2-12.7 HA THR 56 - HD2 PRO 358 poor 8 60 43 30 2.4-12.9 2111/1.8=26, ~1764=5 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 5.0-9.0 HA GLU 53 - HD2 PRO 358 far 0 98 0 - 5.8-13.3 HA THR 56 - HD2 PRO 58 far 0 60 0 - 6.7-7.5 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 6.9-8.6 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 7.3-9.0 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.3-3.6 3.7=100 HA3 GLY 57 + HD2 PRO 358 OK 22 99 38 58 1.6-14.0 1.8/2147=16, 2151/1.8=14...(10) HA PRO 126 - HD2 PRO 58 far 0 99 0 - 9.6-18.8 Violated in 2 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 58 - HD2 PRO 358 far 2 100 3 - 5.3-13.3 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 9 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 58 - HD3 PRO 358 far 15 100 15 - 2.1-16.0 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 4.9-9.5 HA GLN 64 - HD3 PRO 358 far 0 73 0 - 5.6-17.1 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 6.9-10.8 HA ALA 63 - HD3 PRO 358 far 0 100 0 - 8.1-15.8 HA GLU 114 - HD3 PRO 58 far 0 98 0 - 8.7-12.5 HA LEU 68 - HD3 PRO 358 far 0 60 0 - 9.0-21.0 HA ALA 63 - HD3 PRO 58 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 2 out of 4 assignments used, quality = 1.00: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.2-2.8 3.7=100 HA3 GLY 57 + HD3 PRO 358 OK 24 99 43 57 1.6-14.3 948/3.7=14, 2148/1.8=14...(9) HA PHE 47 - HD3 PRO 358 far 0 100 0 - 8.7-17.9 HA PRO 126 - HD3 PRO 58 far 0 99 0 - 9.2-19.5 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 58 + HD3 PRO 358 OK 24 100 38 63 3.6-13.2 42/40=23, 979=18...(8) Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 4.01 A increased from 3.56 A): 2 out of 13 assignments used, quality = 0.98: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.0-3.9 3.0=100 QB GLN 59 + HD3 PRO 58 OK 49 76 68 96 3.8-4.9 3.3/834=44, 3.9/866=38...(11) QB GLN 59 - HD3 PRO 358 poor 13 76 40 43 2.6-13.7 3.3/834=11, 2211/834=8...(10) HG3 PRO 97 - HD3 PRO 358 far 12 95 13 - 2.9-16.2 HB3 PRO 58 - HD3 PRO 358 far 10 96 10 - 4.1-15.2 HB2 GLN 101 - HD3 PRO 358 far 0 57 0 - 5.1-17.3 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 6.8-9.6 HB2 GLU 125 - HD3 PRO 58 far 0 63 0 - 8.6-16.4 HG3 PRO 98 - HD3 PRO 358 far 0 92 0 - 8.7-20.9 HB2 GLN 101 - HD3 PRO 58 far 0 57 0 - 9.0-10.8 HB2 PRO 112 - HD3 PRO 58 far 0 97 0 - 9.3-11.8 HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 9.5-14.8 QB GLU 114 - HD3 PRO 58 far 0 65 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 1 out of 10 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 58 - HD3 PRO 358 far 10 100 10 - 3.5-16.1 HG2 PRO 97 - HD3 PRO 358 far 2 83 3 - 3.9-17.4 QG GLU 54 - HD3 PRO 358 far 0 100 0 - 4.4-15.6 HB VAL 119 - HD3 PRO 58 far 0 99 0 - 4.4-7.2 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 5.0-8.9 HB2 GLN 64 - HD3 PRO 358 far 0 85 0 - 6.9-14.7 HB VAL 119 - HD3 PRO 358 far 0 99 0 - 6.9-17.7 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 7.4-9.9 HG3 GLU 67 - HD3 PRO 358 far 0 97 0 - 8.0-21.7 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 8 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PRO 58 - HD3 PRO 358 far 12 100 13 - 4.2-15.0 HG2 GLU 60 - HD3 PRO 358 lone 3 99 23 12 4.0-14.0 2231/1764=7, 2245/859=6 HG2 GLU 60 - HD3 PRO 58 far 2 99 3 - 4.5-8.8 HG2 GLN 101 - HD3 PRO 358 far 0 73 0 - 6.4-17.9 HG2 GLU 67 - HD3 PRO 358 far 0 73 0 - 6.5-20.1 HB2 PRO 98 - HD3 PRO 358 far 0 100 0 - 9.6-22.3 HG2 GLN 101 - HD3 PRO 58 far 0 73 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.70 A increased from 4.18 A): 1 out of 4 assignments used, quality = 0.96: QG2 VAL 119 + HD3 PRO 58 OK 96 99 98 100 2.0-4.5 1758=92, 2145/1.8=82...(14) QG2 VAL 119 - HD3 PRO 358 far 5 99 5 - 5.2-13.8 QD2 LEU 68 - HD3 PRO 358 far 0 99 0 - 5.8-16.8 HG LEU 65 - HD3 PRO 358 far 0 100 0 - 8.6-14.6 Violated in 3 structures by 0.06 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 13 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 2.3-2.3 2.3=100 HD2 PRO 97 - HG2 PRO 358 far 15 100 15 - 1.4-16.2 HD3 PRO 58 - HG2 PRO 358 far 7 100 8 - 3.5-16.1 HD3 PRO 98 - HG2 PRO 358 far 0 85 0 - 4.6-20.7 HA3 GLY 94 - HG2 PRO 358 far 0 63 0 - 5.9-17.4 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 6.0-9.0 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 6.3-9.7 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 6.3-9.6 HA GLU 54 - HG2 PRO 358 far 0 92 0 - 7.1-16.4 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 7.8-10.2 HA3 GLY 94 - HG2 PRO 58 far 0 63 0 - 9.3-12.7 QA GLY 128 - HG2 PRO 58 far 0 78 0 - 9.8-20.3 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 8 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 58 - HG2 PRO 358 far 0 100 0 - 4.8-16.4 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 6.1-11.5 HA GLN 64 - HG2 PRO 358 far 0 73 0 - 6.2-18.8 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 7.0-11.6 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 7.7-10.6 HA ALA 63 - HG2 PRO 358 far 0 100 0 - 8.0-15.5 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 8.5-13.2 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 2 assignments used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG2 PRO 358 far 0 99 0 - 5.2-13.7 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.98: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 2.0-5.0 231/2.3=95, 232/3.0=90...(17) QE TYR 52 + HD3 PRO 358 OK 54 96 68 84 1.5-10.4 2.2/40=35, 2180/1.8=27...(13) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 5.50 A increased from 4.74 A): 2 out of 2 assignments used, quality = 0.91: QD TYR 52 + HD3 PRO 58 OK 77 90 85 100 3.6-7.0 ~231=83, 42/3.6=78...(17) QD TYR 52 + HD3 PRO 358 OK 60 90 75 89 1.2-8.8 40=32, 2.2/2160=30...(12) Violated in 2 structures by 0.08 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.50 A increased from 5.10 A): 1 out of 6 assignments used, quality = 0.75: HE22 GLN 59 + HD3 PRO 58 OK 75 81 95 99 1.5-6.2 866=76, 1.7/843=60...(10) HE22 GLN 59 - HD3 PRO 358 far 6 81 8 - 5.6-15.9 H LEU 96 - HD3 PRO 358 far 5 100 5 - 3.8-13.6 H LEU 96 - HD3 PRO 58 far 3 100 3 - 5.8-9.7 QD PHE 92 - HD3 PRO 58 far 0 89 0 - 6.3-8.2 QD PHE 92 - HD3 PRO 358 far 0 89 0 - 6.4-11.6 Violated in 6 structures by 0.13 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 3 out of 11 assignments used, quality = 1.00: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.3-4.7 4.8=100 HE21 GLN 59 + HD3 PRO 58 OK 93 99 95 99 1.8-5.6 1.7/866=83, 843=65...(13) H GLY 57 + HD3 PRO 358 OK 50 97 60 85 1.8-13.4 3.6/2111=43, 2127/3.7=20...(11) HE21 GLN 59 - HD3 PRO 358 far 7 99 8 - 5.2-17.5 HE21 GLN 64 - HD3 PRO 358 far 7 68 10 - 5.1-14.9 HE21 GLN 101 - HD3 PRO 358 far 2 100 3 - 4.8-16.1 H ALA 95 - HD3 PRO 358 far 0 96 0 - 5.8-12.6 H LEU 122 - HD3 PRO 58 far 0 85 0 - 6.7-10.7 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 7.7-10.5 H ALA 95 - HD3 PRO 58 far 0 96 0 - 8.0-11.3 HE21 GLN 101 - HD3 PRO 58 far 0 100 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 2 out of 8 assignments used, quality = 0.92: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.6-3.0 836/2.3=82, 832/1.8=74...(12) H GLN 59 + HD3 PRO 358 OK 26 89 40 73 1.8-14.5 834=17, 2181/1.8=17...(15) H GLN 101 - HD3 PRO 358 far 0 97 0 - 5.9-18.2 H ALA 116 - HD3 PRO 58 far 0 100 0 - 6.8-9.3 H LEU 68 - HD3 PRO 358 far 0 99 0 - 8.3-19.3 H GLN 101 - HD3 PRO 58 far 0 97 0 - 8.4-10.7 H GLY 127 - HD3 PRO 58 far 0 89 0 - 9.4-21.5 H ALA 116 - HD3 PRO 358 far 0 100 0 - 9.5-17.6 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 3 out of 14 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 96 100 98 98 1.0-4.9 866/2.3=81, ~843=57...(7) HZ PHE 92 + HG3 PRO 58 OK 87 87 100 100 2.1-4.5 169/1.8=86, 168/2.3=84...(9) QD PHE 92 + HG3 PRO 58 OK 39 99 40 98 4.8-7.2 ~156=61, ~2170=54...(8) H LEU 96 - HG3 PRO 358 far 11 71 15 - 2.7-15.8 HE22 GLN 59 - HG3 PRO 358 far 7 100 8 - 5.5-17.4 QD PHE 92 - HG3 PRO 358 far 5 99 5 - 5.0-13.2 H LEU 96 - HG3 PRO 58 far 2 71 3 - 5.6-9.6 HZ PHE 92 - HG3 PRO 358 far 0 87 0 - 6.1-14.3 HE22 GLN 59 - HG2 PRO 398 far 0 68 0 - 7.9-24.0 HZ PHE 92 - HG2 PRO 398 far 0 53 0 - 8.2-22.7 H PHE 50 - HG3 PRO 358 far 0 92 0 - 8.8-15.5 HE22 GLN 107 - HG2 PRO 398 far 0 63 0 - 8.8-31.2 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 8.9-13.1 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.2-10.3 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 12 assignments used, quality = 0.98: H GLN 59 + HG3 PRO 58 OK 98 100 100 99 1.7-3.6 836/1.8=87, 832/2.3=66...(5) H GLN 59 - HG3 PRO 358 poor 9 100 23 41 1.6-15.6 834/2.3=15, 2181/2.3=10...(8) H ALA 116 - HG3 PRO 58 far 0 97 0 - 4.9-7.5 H GLN 101 - HG2 PRO 98 far 0 68 0 - 5.6-6.6 H GLY 127 - HG2 PRO 98 far 0 67 0 - 5.7-22.4 H GLN 101 - HG3 PRO 358 far 0 100 0 - 5.9-20.2 H GLN 101 - HG3 PRO 58 far 0 100 0 - 6.4-9.9 H LEU 68 - HG3 PRO 358 far 0 87 0 - 7.9-18.8 H GLY 127 - HG3 PRO 58 far 0 100 0 - 8.8-21.3 H ALA 116 - HG2 PRO 398 far 0 62 0 - 8.9-27.1 H GLN 101 - HG2 PRO 398 far 0 68 0 - 9.3-23.9 H ALA 116 - HG3 PRO 358 far 0 97 0 - 9.4-18.1 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 6 assignments used, quality = 0.00: H GLU 53 - HG3 PRO 358 far 0 89 0 - 6.0-12.6 H GLU 53 - HG3 PRO 58 far 0 89 0 - 6.9-10.3 H GLU 54 - HG3 PRO 358 far 0 99 0 - 7.1-16.8 H GLU 54 - HG2 PRO 98 far 0 67 0 - 7.5-11.0 H GLU 54 - HG3 PRO 58 far 0 99 0 - 7.6-11.5 H GLU 54 - HG2 PRO 398 far 0 67 0 - 9.4-18.4 Violated in 20 structures by 2.40 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 1.9-4.8 232/1.8=97, 231/2.3=97...(16) QE TYR 52 - HB2 PRO 358 far 10 97 10 - 5.2-11.0 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 8 assignments used, quality = 0.99: HZ PHE 92 + HB2 PRO 58 OK 95 95 100 100 1.3-2.3 168=94, 169/2.3=77...(17) QD PHE 92 + HB2 PRO 58 OK 80 95 85 100 3.3-5.0 2.2/156=73, 3.8/168=61...(16) HE22 GLN 59 + HB2 PRO 58 OK 47 98 50 96 2.5-6.6 866/3.0=54, 856/2132=49...(12) HE22 GLN 59 - HB2 PRO 358 far 10 98 10 - 4.3-15.6 QD PHE 92 - HB2 PRO 358 far 0 95 0 - 5.7-11.8 HZ PHE 92 - HB2 PRO 358 far 0 95 0 - 7.0-13.5 HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 9.2-12.4 H PHE 50 - HB2 PRO 358 far 0 97 0 - 9.9-15.9 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 3 assignments used, quality = 0.97: QE PHE 92 + HB2 PRO 58 OK 97 97 100 100 1.5-3.1 156=96, 2.2/168=96...(24) QE PHE 92 - HB2 PRO 358 far 2 97 3 - 5.4-11.3 HD2 HIS 51 - HB2 PRO 58 far 0 76 0 - 9.0-14.7 Violated in 0 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.50 A increased from 5.29 A): 1 out of 2 assignments used, quality = 0.70: H VAL 119 + HB2 PRO 58 OK 70 100 70 100 3.8-6.5 1312/2133=82...(8) H GLN 91 - HB2 PRO 58 far 0 85 0 - 9.4-11.5 Violated in 12 structures by 0.38 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 8 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.5-3.8 4.0=100 H ALA 116 + HB2 PRO 58 OK 51 93 55 100 4.2-6.2 2.9/2132=79, 3.0/8259=77...(13) H GLN 59 - HB2 PRO 358 poor 12 100 23 52 3.1-13.9 834/3.0=16, 832/3.0=10...(9) H GLN 101 - HB2 PRO 58 far 0 100 0 - 6.8-8.8 H GLN 101 - HB2 PRO 358 far 0 100 0 - 7.6-19.7 H LEU 68 - HB2 PRO 358 far 0 81 0 - 9.1-19.3 H ALA 116 - HB2 PRO 358 far 0 93 0 - 9.7-16.7 H LEU 89 - HB2 PRO 58 far 0 90 0 - 9.9-11.9 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 2 assignments used, quality = 0.92: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 1.7-3.4 231/2.3=92, 46/2.3=91...(18) QE TYR 52 - HB3 PRO 358 far 11 92 13 - 5.0-10.3 Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 4 out of 9 assignments used, quality = 0.98: HZ PHE 92 + HB3 PRO 58 OK 87 87 100 100 1.2-3.9 168/1.8=78, 170=69...(19) QD PHE 92 + HB3 PRO 58 OK 64 99 65 100 3.9-5.7 2.2/2175=52, ~156=50...(15) H LEU 96 + HB3 PRO 58 OK 33 71 63 75 3.2-7.0 4.6/8178=35...(7) HE22 GLN 59 + HB3 PRO 58 OK 29 100 30 97 3.3-7.8 856/2138=55, 866/3.0=53...(11) H LEU 96 - HB3 PRO 358 far 4 71 5 - 3.5-15.2 HE22 GLN 59 - HB3 PRO 358 far 0 100 0 - 4.9-16.3 QD PHE 92 - HB3 PRO 358 far 0 99 0 - 6.7-12.1 HZ PHE 92 - HB3 PRO 358 far 0 87 0 - 8.0-14.0 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 8.7-12.1 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 3 assignments used, quality = 0.99: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 2.1-3.9 156/1.8=95, 110/2.3=85...(21) QE PHE 92 - HB3 PRO 358 far 0 99 0 - 6.1-11.6 HD2 HIS 51 - HB3 PRO 58 far 0 87 0 - 7.7-13.6 Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.96: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 2.9-4.3 4.0=100 H GLN 59 - HB3 PRO 358 poor 19 96 20 - 4.1-14.6 H ALA 116 - HB3 PRO 58 far 2 100 3 - 4.8-7.5 H GLN 101 - HB3 PRO 58 far 0 100 0 - 5.7-7.9 H GLN 101 - HB3 PRO 358 far 0 100 0 - 7.7-19.3 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 7 assignments used, quality = 0.00: H ALA 55 - HG2 PRO 358 far 0 64 0 - 5.4-17.0 H ARG 44 - HG2 PRO 40 far 0 100 0 - 6.0-6.6 H GLU 53 - HG2 PRO 358 far 0 79 0 - 6.4-12.7 H GLU 53 - HG2 PRO 58 far 0 79 0 - 7.1-10.5 H GLU 54 - HG2 PRO 358 far 0 96 0 - 7.5-16.9 H GLU 54 - HG2 PRO 58 far 0 96 0 - 8.3-11.0 H ALA 55 - HG2 PRO 58 far 0 64 0 - 9.0-10.5 Violated in 20 structures by 1.22 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 7 assignments used, quality = 0.97: H GLN 59 + HG2 PRO 58 OK 97 98 100 99 1.7-3.8 2166/1.8=70, 832/2.3=66...(9) H GLN 59 - HG2 PRO 358 poor 10 98 23 44 3.4-15.1 834/2.3=15, 2181/2.3=10...(9) H ALA 116 - HG2 PRO 58 far 2 97 3 - 4.6-7.4 H GLN 101 - HG2 PRO 358 far 0 99 0 - 5.4-19.7 H GLN 101 - HG2 PRO 58 far 0 99 0 - 7.5-9.6 H GLY 127 - HG2 PRO 58 far 0 98 0 - 8.7-19.6 H LEU 68 - HG2 PRO 358 far 0 89 0 - 9.6-20.5 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 2.7-5.6 232/2.3=97, 231=94...(15) QE TYR 52 + HG2 PRO 358 OK 25 96 35 74 3.2-11.5 2160/2.3=29, ~40=29...(5) Violated in 1 structures by 0.01 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.96: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 1.8-3.9 231/2.3=92, 232/3.0=89...(14) QE TYR 52 + HD2 PRO 358 OK 52 92 70 81 2.3-10.0 ~40=32, 2160/1.8=31...(8) 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 5 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 2.7-3.9 836/2.3=69, 832=68...(10) H GLN 59 - HD2 PRO 358 poor 19 78 40 62 3.1-15.0 2164/1.8=16, 832=10...(14) H GLN 101 - HD2 PRO 358 far 0 92 0 - 6.4-18.3 H GLN 101 - HD2 PRO 58 far 0 92 0 - 7.2-9.8 H ALA 116 - HD2 PRO 58 far 0 99 0 - 7.5-9.5 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 9 assignments used, quality = 0.94: HA GLU 53 + HA GLU 54 OK 84 87 100 97 4.3-4.5 721/2.9=83, 3.4/2085=46...(7) HA ALA 55 + HA GLU 54 OK 61 63 100 97 4.5-4.8 3.6/813=53, 2117=44...(9) HA ALA 55 - HA GLU 354 poor 12 63 60 32 2.6-12.9 2.1/2113=12, 2117=11...(6) HA THR 56 - HA GLU 354 far 7 100 8 - 2.5-9.9 HA THR 56 - HA GLU 54 far 0 100 0 - 6.0-7.0 HA GLU 53 - HA GLU 354 far 0 87 0 - 7.2-11.1 HA GLU 60 - HA GLU 354 far 0 63 0 - 7.5-15.2 HA ALA 117 - HA GLU 54 far 0 97 0 - 9.1-14.9 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.1-13.1 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 2 assignments used, quality = 0.97: QE TYR 52 + HA GLU 54 OK 97 100 100 97 1.8-3.1 2.2/2184=48, 49=46...(11) QE TYR 52 - HA GLU 354 far 12 100 13 - 3.8-8.5 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 2 assignments used, quality = 0.97: QD TYR 52 + HA GLU 54 OK 97 100 98 99 3.5-4.6 2.2/2183=90, 63/813=41...(9) QD TYR 52 - HA GLU 354 far 0 100 0 - 5.5-8.2 Violated in 1 structures by 0.00 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 7 assignments used, quality = 0.99: H GLY 57 + HA GLU 54 OK 99 100 100 99 3.2-4.6 826/4.5=53, 4.7/813=50...(10) H GLY 57 - HA GLU 354 poor 12 100 38 33 2.9-11.2 826/2113=9, 400/49=9...(6) HE21 GLN 59 - HA GLU 354 far 0 100 0 - 6.9-18.7 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 7.2-12.5 H LEU 122 - HA GLU 54 far 0 63 0 - 7.9-13.8 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 8.2-10.1 H ALA 95 - HA GLU 54 far 0 100 0 - 9.4-11.0 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 4 assignments used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.4-4.7 813=99, 154/3.6=75...(8) H THR 56 - HA GLU 354 far 15 99 15 - 4.7-10.1 H HIS 51 - HA GLU 354 far 0 90 0 - 8.6-16.2 H HIS 51 - HA GLU 54 far 0 90 0 - 9.9-11.8 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 6 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.5-2.9 2.9=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.3-3.5 3.6=100 H GLU 53 - HA GLU 54 far 4 83 5 - 4.2-5.9 H ALA 55 - HA GLU 354 far 0 63 0 - 5.1-11.7 H GLU 54 - HA GLU 354 far 0 98 0 - 6.3-12.1 H GLU 53 - HA GLU 354 far 0 83 0 - 7.0-11.6 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 1 out of 17 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.1-3.1 101=100, 2.9/1344=35...(6) HA GLU 54 - QG GLU 354 far 18 100 18 - 3.0-13.2 HD3 PRO 58 - QG GLU 354 far 0 90 0 - 4.4-15.6 HD2 PRO 97 - QG GLU 54 far 0 95 0 - 4.5-7.0 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 4.9-7.2 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 5.0-8.9 HD3 PRO 98 - QG GLU 354 far 0 100 0 - 5.1-16.4 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 5.5-8.9 HD2 PRO 97 - QG GLU 354 far 0 95 0 - 5.6-12.9 QA GLY 128 - QG GLU 354 far 0 99 0 - 5.8-26.5 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 6.1-9.8 HD3 PRO 98 - HG3 GLU 414 far 0 99 0 - 7.3-29.8 QA GLY 128 - QG GLU 54 far 0 99 0 - 8.0-20.2 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 8.7-18.8 HD2 PRO 97 - HG3 GLU 414 far 0 93 0 - 9.5-25.0 HA GLU 81 - HG3 GLU 114 far 0 99 0 - 9.6-14.0 QA GLY 128 - HG3 GLU 114 far 0 98 0 - 9.7-24.1 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 19 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 QB GLU 54 - QG GLU 354 far 7 100 8 - 1.7-12.9 HB2 GLU 113 - HG3 GLU 114 far 0 98 0 - 3.0-6.7 QB GLU 99 - QG GLU 354 far 0 76 0 - 3.3-15.7 QB GLU 99 - QG GLU 54 far 0 76 0 - 4.0-9.2 HB3 PRO 97 - QG GLU 354 far 0 96 0 - 4.2-14.3 HB3 PRO 97 - QG GLU 54 far 0 96 0 - 4.3-7.8 HB3 GLU 60 - QG GLU 354 far 0 87 0 - 6.2-14.2 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 6.3-14.5 HG LEU 68 - HG3 GLU 414 far 0 87 0 - 6.8-25.0 HG LEU 93 - HG3 GLU 414 far 0 66 0 - 7.2-24.7 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 7.2-11.3 HB3 PRO 97 - HG3 GLU 414 far 0 94 0 - 7.8-27.4 HB3 GLU 60 - HG3 GLU 414 far 0 85 0 - 8.1-20.6 HB2 GLU 81 - HG3 GLU 114 far 0 97 0 - 8.8-14.6 HB2 ARG 103 - QG GLU 354 far 0 65 0 - 8.9-20.6 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 9.0-12.0 HB2 ARG 103 - HG3 GLU 114 far 0 64 0 - 9.1-14.8 HG LEU 93 - QG GLU 54 far 0 68 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 4.65 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + QG GLU 54 OK 97 100 100 97 3.9-5.0 2183/101=77, 2193/2.1=62...(7) QE TYR 52 - QG GLU 354 lone 4 100 35 11 3.9-9.6 400/825=6, 2193/2.1=3, 400/825=2 Violated in 2 structures by 0.03 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 52 - QG GLU 54 far 7 90 8 - 4.2-6.0 QD TYR 52 - QG GLU 354 far 0 90 0 - 5.0-8.4 Violated in 20 structures by 1.12 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.92 A increased from 3.69 A): 2 out of 6 assignments used, quality = 0.98: H GLU 54 + QG GLU 54 OK 93 96 100 97 1.8-4.0 1344=82, 2.9/101=73...(5) H ALA 55 + QG GLU 54 OK 70 71 100 98 2.2-4.0 4.3=74, 3.6/101=62...(7) H ALA 55 - QG GLU 354 far 12 71 18 - 3.8-12.4 H GLU 54 - QG GLU 354 far 2 96 3 - 4.4-12.6 H GLU 53 - QG GLU 54 far 2 76 3 - 4.4-7.4 H GLU 53 - QG GLU 354 far 0 76 0 - 5.3-9.7 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 2 assignments used, quality = 0.99: QE TYR 52 + QB GLU 54 OK 99 99 100 100 3.5-4.6 2183/2.5=92, 2190/2.1=78...(7) QE TYR 52 - QB GLU 354 lone 5 99 25 19 4.5-9.2 47/2115=7, 400/822=5...(5) 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 6 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.0-2.8 3.3=100 H ALA 55 + QB GLU 54 OK 66 71 100 94 2.4-3.6 4.0=78, 809/2.1=41...(5) H ALA 55 - QB GLU 354 far 0 71 0 - 4.4-11.0 H GLU 53 - QB GLU 354 far 0 76 0 - 4.5-11.3 H GLU 53 - QB GLU 54 far 0 76 0 - 5.4-6.3 H GLU 54 - QB GLU 354 far 0 96 0 - 5.4-11.5 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 5.50 A increased from 4.69 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 1.6-5.6 4.4/2215=74, 2.1/2196=63...(23) QD2 LEU 62 + HA GLN 359 OK 57 100 58 99 3.6-7.1 853/5.7=46, 8211/3.7=43...(21) QD2 LEU 62 - HA ARG 346 far 0 57 0 - 6.5-17.3 QD1 LEU 73 - HA ARG 346 far 0 54 0 - 7.3-26.8 HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.3-8.8 QD1 LEU 73 - HA ARG 46 far 0 54 0 - 10.0-13.6 Violated in 1 structures by 0.00 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 62 + HA GLN 59 OK 99 99 100 99 1.2-3.4 2290=48, 4.4/2215=42...(26) QD1 LEU 62 + HA GLN 359 OK 57 99 63 91 1.8-7.8 2290=22, 8308/3.0=21...(28) QD1 LEU 62 - HA ARG 346 far 0 56 0 - 9.1-16.3 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 9 assignments used, quality = 0.57: QB ALA 116 + HA GLN 59 OK 57 60 100 96 1.5-4.1 1620/2.5=48, 2206/3.8=36...(14) QB ALA 116 - HA GLN 359 poor 14 60 23 - 2.8-10.6 QG2 THR 56 - HA GLN 359 far 0 99 0 - 4.8-10.3 QG2 THR 56 - HA GLN 59 far 0 99 0 - 5.8-7.5 HG3 GLN 91 - HA GLN 359 far 0 100 0 - 6.7-13.5 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.2-7.8 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 9.3-12.9 QB ALA 116 - HA ARG 346 far 0 28 0 - 9.6-16.1 QG2 THR 56 - HA ARG 346 far 0 56 0 - 9.7-20.2 Violated in 3 structures by 0.01 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 3 out of 12 assignments used, quality = 0.97: HB2 LEU 62 + HA GLN 59 OK 95 99 100 96 2.6-3.6 883/2215=52, 1874=36...(14) HB2 LEU 45 + HA ARG 46 OK 27 57 50 96 4.0-5.5 665/2.9=66, ~667=38...(9) HB2 LEU 62 + HA GLN 359 OK 23 99 33 71 3.6-10.2 3.1/2196=19, 3.1/2195=11...(15) QB LEU 84 - HA ARG 346 far 1 57 3 - 3.8-23.9 QB ARG 48 - HA ARG 46 far 0 37 0 - 4.7-6.5 QD LYS 80 - HA ARG 346 far 0 44 0 - 5.8-27.6 QB ARG 48 - HA GLN 359 far 0 76 0 - 8.1-15.9 HG2 ARG 70 - HA ARG 346 far 0 48 0 - 8.1-32.1 QE MET 83 - HA ARG 346 far 0 49 0 - 8.5-28.2 HG LEU 89 - HA GLN 59 far 0 63 0 - 9.0-12.4 HG3 PRO 109 - HA GLN 59 far 0 97 0 - 9.0-12.8 HG3 ARG 123 - HA GLN 59 far 0 99 0 - 9.5-13.8 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 11 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 2.8-3.7 4.4=100 HD3 PRO 97 - HA GLN 359 far 0 95 0 - 5.8-17.1 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 5.9-6.3 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 6.1-8.1 HB2 PHE 50 - HA GLN 359 far 0 97 0 - 6.1-11.4 HB2 PHE 50 - HA GLN 59 far 0 97 0 - 8.4-13.7 HD2 ARG 70 - HA ARG 346 far 0 40 0 - 8.6-31.5 HB2 PHE 47 - HA GLN 359 far 0 73 0 - 8.6-15.7 QD ARG 103 - HA GLN 59 far 0 100 0 - 9.1-16.4 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 9.3-11.2 HD2 ARG 70 - HA GLN 359 far 0 81 0 - 9.5-21.1 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 7 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 59 - QB GLN 359 poor 14 100 25 54 2.3-11.8 3.8/130=11, 2203/2.5=10...(13) HG2 GLU 113 - QB GLN 59 far 0 83 0 - 4.0-10.2 HG3 GLN 71 - QB GLN 359 far 0 100 0 - 6.6-17.7 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 6.9-13.6 QG GLN 107 - QB GLN 59 far 0 99 0 - 8.9-15.0 QB GLU 90 - QB GLN 359 far 0 68 0 - 9.3-12.8 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 16 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 359 poor 18 92 20 - 1.5-10.7 QB GLN 59 - HG2 GLN 359 far 5 100 5 - 3.0-11.5 QB GLU 67 - HG2 GLN 359 far 0 97 0 - 3.8-14.4 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 4.0-11.8 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 4.3-7.6 HG3 PRO 97 - HG2 GLN 359 far 0 97 0 - 6.0-17.6 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 6.5-12.1 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 6.5-10.2 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 7.7-13.0 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 8.0-17.1 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 8.2-18.5 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 8.7-17.9 QB GLU 67 - HG2 GLN 59 far 0 97 0 - 8.7-14.0 HG2 PRO 109 - HG2 GLN 59 far 0 100 0 - 8.8-14.4 QG GLU 90 - HG2 GLN 359 far 0 60 0 - 9.9-15.6 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 15 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 359 poor 18 92 20 - 1.4-11.3 QB GLN 59 - HG3 GLN 359 far 7 100 8 - 2.3-11.8 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 3.6-7.5 QB GLU 67 - HG3 GLN 359 far 0 97 0 - 3.8-15.4 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 4.0-12.2 HG3 PRO 97 - HG3 GLN 359 far 0 97 0 - 5.8-16.8 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 6.0-9.5 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 7.0-11.9 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 8.3-18.1 QB GLU 67 - HG3 GLN 59 far 0 97 0 - 8.3-13.7 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 8.5-17.5 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 8.6-13.2 HG2 PRO 109 - HG3 GLN 359 far 0 100 0 - 9.0-18.1 HG2 PRO 109 - HG3 GLN 59 far 0 100 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.63 A increased from 3.42 A): 2 out of 12 assignments used, quality = 0.99: HA GLN 59 + HG3 GLN 59 OK 99 100 100 99 2.0-3.7 3.8=90, 2.9/2219=51...(10) HA GLN 59 + HG3 GLN 359 OK 28 100 33 86 1.2-12.3 2215/880=33, 130/2.5=23...(16) HA PRO 112 - HG3 GLN 359 far 0 85 0 - 4.5-13.1 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 5.9-13.3 QA GLY 127 - HG3 GLN 59 far 0 99 0 - 6.7-23.5 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 7.2-10.2 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 7.2-17.1 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 7.6-13.7 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 7.7-12.2 HA GLN 91 - HG3 GLN 359 far 0 98 0 - 8.2-13.4 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 8.6-12.2 HA ARG 46 - HG3 GLN 359 far 0 83 0 - 8.8-16.8 Violated in 0 structures by 0.00 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 4.01 A increased from 3.56 A): 2 out of 16 assignments used, quality = 0.98: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.1-4.2 3.8=100 HA GLN 59 + HG2 GLN 359 OK 32 97 40 81 1.9-12.6 128/2.5=25, 129=23...(16) HA PHE 92 - HG2 GLN 359 far 11 65 18 - 3.9-10.2 HA PRO 112 - HG2 GLN 359 far 0 93 0 - 4.7-12.6 HA LEU 89 - HG2 GLN 359 far 0 57 0 - 5.9-12.9 QA GLY 127 - HG2 GLN 59 far 0 100 0 - 6.3-23.3 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 6.7-12.4 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 7.1-10.7 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 7.2-17.0 HA ARG 46 - HG2 GLN 359 far 0 92 0 - 7.3-16.7 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 7.6-13.6 HA PHE 92 - HG2 GLN 59 far 0 65 0 - 8.2-12.1 HA GLN 91 - HG2 GLN 359 far 0 100 0 - 8.7-12.7 HB3 SER 111 - HG2 GLN 359 far 0 63 0 - 9.1-16.7 HA LEU 89 - HG2 GLN 59 far 0 57 0 - 9.2-13.0 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 9.5-14.8 Violated in 4 structures by 0.03 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.52 A increased from 4.01 A): 1 out of 5 assignments used, quality = 0.76: QB ALA 116 + HG3 GLN 59 OK 76 85 90 100 1.5-5.3 1620/2.5=78, 2206/1.8=70...(11) QB ALA 116 - HG3 GLN 359 poor 17 85 30 66 2.3-11.8 1661/880=21, 8137/2.5=15...(10) QG2 THR 56 - HG3 GLN 359 lone 3 89 25 13 2.2-9.5 1776/2220=10, 2206/1.8=3 QG2 THR 56 - HG3 GLN 59 far 2 89 3 - 3.8-9.0 HG3 GLN 91 - HG3 GLN 359 far 0 95 0 - 8.2-12.5 Violated in 6 structures by 0.16 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.52: QB ALA 116 + HG2 GLN 59 OK 52 85 63 99 1.7-5.3 1620/2.5=71, 856/3.5=52...(8) QB ALA 116 - HG2 GLN 359 poor 11 85 28 48 2.4-11.9 8137/2.5=14, 2197/129=12...(8) QG2 THR 56 - HG2 GLN 59 far 2 89 3 - 4.6-8.3 QG2 THR 56 - HG2 GLN 359 lone 2 89 28 8 1.9-10.2 1776/2224=5, 2205/1.8=2 HG3 GLN 91 - HG2 GLN 359 far 0 95 0 - 7.2-10.9 Violated in 14 structures by 0.72 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 5.50 A increased from 4.65 A): 2 out of 2 assignments used, quality = 0.78: QD1 LEU 62 + HG3 GLN 59 OK 60 68 90 98 1.8-5.4 2208/1.8=49, 852/3.5=44...(13) QD1 LEU 62 + HG3 GLN 359 OK 46 68 68 100 1.3-9.5 4.4/880=69, 2.1/8211=51...(18) Violated in 0 structures by 0.00 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 5.43 A increased from 4.82 A): 2 out of 2 assignments used, quality = 0.80: QD1 LEU 62 + HG2 GLN 59 OK 63 68 95 97 2.7-5.8 2207/1.8=46...(11) QD1 LEU 62 + HG2 GLN 359 OK 45 68 68 98 1.6-9.6 ~853=48, ~8211=42...(17) Violated in 1 structures by 0.02 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 2 out of 10 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.6-2.8 2.9=100 H GLN 59 + HA GLN 359 OK 33 100 40 83 2.3-12.3 833=23, 3.3/130=20...(23) H ALA 116 - HA GLN 59 far 17 96 18 - 3.5-7.3 H ALA 116 - HA GLN 359 far 0 96 0 - 5.9-14.0 H LEU 68 - HA GLN 359 far 0 85 0 - 6.1-15.2 H LEU 68 - HA ARG 46 far 0 43 0 - 8.1-10.7 H LEU 68 - HA ARG 346 far 0 43 0 - 8.2-29.2 H LEU 89 - HA ARG 346 far 0 49 0 - 8.2-25.7 H GLN 101 - HA GLN 359 far 0 100 0 - 8.3-19.1 H LEU 89 - HA GLN 59 far 0 93 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 2 out of 5 assignments used, quality = 1.00: H GLU 60 + HA GLN 59 OK 99 99 100 100 2.9-3.6 3.6=100 H GLU 60 + HA GLN 359 OK 21 99 35 61 0.9-11.7 4.0/130=18, 2212/2.5=17...(8) H CYS 69 - HA ARG 46 far 0 47 0 - 8.3-10.3 H CYS 69 - HA ARG 346 far 0 47 0 - 8.7-29.8 H CYS 69 - HA GLN 359 far 0 90 0 - 8.9-15.5 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 2 out of 10 assignments used, quality = 0.98: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.0-2.9 3.3=100 H GLN 59 + QB GLN 359 OK 35 97 45 80 1.4-11.8 2.9/130=18, 837=18...(25) H ALA 116 - QB GLN 59 far 2 99 3 - 3.8-8.3 H LEU 68 - QB GLN 359 far 2 95 3 - 3.4-12.7 H ALA 116 - QB GLN 359 far 0 99 0 - 4.4-12.6 H GLN 101 - QB GLN 359 far 0 100 0 - 7.7-17.0 H LEU 89 - QB GLN 359 far 0 99 0 - 7.9-11.5 H GLY 127 - QB GLN 59 far 0 97 0 - 8.6-22.6 H LEU 89 - QB GLN 59 far 0 99 0 - 8.9-12.1 H LEU 68 - QB GLN 59 far 0 95 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 2 out of 3 assignments used, quality = 0.86: H GLU 60 + QB GLN 59 OK 82 100 100 82 1.6-4.0 4.0=65, 4.6/837=28...(6) H GLU 60 + QB GLN 359 OK 24 100 40 60 1.1-9.5 175/881=17, 3.6/130=16...(10) H CYS 69 - QB GLN 359 far 0 97 0 - 6.1-13.4 Violated in 1 structures by 0.02 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 2 out of 8 assignments used, quality = 0.96: H ALA 61 + QB GLN 59 OK 89 98 93 98 3.9-5.7 174/4.0=77, 162/3.3=46...(10) H ALA 61 + QB GLN 359 OK 62 98 73 88 1.7-8.8 177/881=52, 178/897=42...(10) H ALA 117 - QB GLN 59 poor 15 83 25 73 2.0-8.7 1659/8137=68...(3) H ALA 117 - QB GLN 359 far 12 83 15 - 5.0-14.4 H GLY 94 - QB GLN 359 far 0 100 0 - 5.6-12.5 H GLY 94 - QB GLN 59 far 0 100 0 - 9.1-11.9 H ARG 123 - QB GLN 59 far 0 73 0 - 9.2-12.7 H ARG 123 - QB GLN 359 far 0 73 0 - 9.6-19.3 Violated in 1 structures by 0.04 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.50 A increased from 5.01 A): 3 out of 6 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.0-5.6 2215/2.5=94, 175/4.0=68...(13) H LEU 62 + QB GLN 359 OK 77 100 78 100 2.4-7.5 880/2.5=91, 881=65...(16) H GLN 64 + QB GLN 359 OK 21 100 38 57 3.4-8.6 180/897=52, 2313/8210=4...(4) H GLN 64 - QB GLN 59 far 10 100 10 - 4.3-8.1 H LEU 93 - QB GLN 359 far 7 98 8 - 5.2-12.6 H LEU 93 - QB GLN 59 far 0 98 0 - 7.7-10.8 Violated in 1 structures by 0.01 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 9 assignments used, quality = 0.99: H LEU 62 + HA GLN 59 OK 99 100 100 99 2.9-4.0 877=66, 175/3.6=41...(18) H LEU 62 - HA GLN 359 far 10 100 10 - 4.0-8.9 H GLN 64 - HA GLN 359 far 7 97 8 - 4.3-11.7 H LEU 45 - HA ARG 46 far 0 55 0 - 5.0-5.5 H GLN 64 - HA GLN 59 far 0 97 0 - 5.0-8.0 H LEU 93 - HA GLN 359 far 0 92 0 - 5.9-14.6 H LEU 93 - HA GLN 59 far 0 92 0 - 6.5-9.6 H GLN 64 - HA ARG 346 far 0 53 0 - 8.9-25.1 H GLN 64 - HA ARG 46 far 0 53 0 - 9.9-13.0 Violated in 3 structures by 0.03 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 5.34 A increased from 4.50 A): 3 out of 12 assignments used, quality = 0.94: H ALA 63 + HA GLN 59 OK 89 90 100 98 2.6-5.2 176/2215=82...(11) H ALA 63 + HA GLN 359 OK 36 90 43 93 2.5-11.1 896/3.7=67, 897/2.5=52...(10) H ALA 117 + HA GLN 59 OK 20 90 25 90 3.2-8.4 3.6/2197=83...(3) H HIS 51 - HA GLN 359 far 4 85 5 - 5.6-12.8 H ALA 117 - HA GLN 359 far 0 90 0 - 6.2-15.4 H THR 56 - HA GLN 359 far 0 63 0 - 7.6-15.2 H HIS 51 - HA ARG 46 far 0 43 0 - 7.9-9.0 H HIS 51 - HA GLN 59 far 0 85 0 - 8.7-14.3 H THR 56 - HA GLN 59 far 0 63 0 - 9.6-10.8 H ALA 63 - HA ARG 346 far 0 47 0 - 9.7-22.4 H GLU 90 - HA GLN 59 far 0 100 0 - 9.7-12.7 H GLU 90 - HA GLN 359 far 0 100 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 3 out of 7 assignments used, quality = 0.99: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.2-4.0 3.5=100 QD PHE 92 + HG3 GLN 359 OK 31 95 53 63 1.7-9.9 147/8211=31, 186/880=26...(7) HZ PHE 92 + HG3 GLN 59 OK 21 95 40 56 2.2-7.0 176/2205=42, 117/3.8=12...(5) HZ PHE 92 - HG3 GLN 359 poor 10 95 35 31 3.2-12.2 170/2.5=11, ~159=11...(5) HE22 GLN 59 - HG3 GLN 359 far 7 98 8 - 4.8-14.6 QD PHE 92 - HG3 GLN 59 far 7 95 8 - 4.6-7.7 H PHE 50 - HG3 GLN 359 far 0 97 0 - 5.8-12.0 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 11 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-4.0 3.5=100 HE21 GLN 64 - HG3 GLN 359 far 12 81 15 - 3.9-12.4 H GLY 57 - HG3 GLN 359 far 9 92 10 - 3.0-14.1 HE21 GLN 59 - HG3 GLN 359 far 5 95 5 - 3.6-16.3 H ALA 95 - HG3 GLN 359 far 4 89 5 - 3.6-11.4 HE21 GLN 101 - HG3 GLN 359 far 2 97 3 - 3.7-15.5 H GLY 57 - HG3 GLN 59 far 0 92 0 - 5.6-9.8 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 6.8-10.5 H PHE 47 - HG3 GLN 359 far 0 85 0 - 8.1-16.8 H ALA 95 - HG3 GLN 59 far 0 89 0 - 8.1-11.7 H LEU 122 - HG3 GLN 59 far 0 93 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.96 A increased from 3.72 A): 1 out of 8 assignments used, quality = 0.77: H GLN 59 + HG3 GLN 59 OK 77 78 100 98 1.2-4.5 2223/1.8=57, 837/2.5=53...(10) H GLN 59 - HG3 GLN 359 poor 20 78 25 - 3.0-13.5 H LEU 68 - HG3 GLN 359 far 2 100 3 - 3.8-15.7 H ALA 116 - HG3 GLN 359 far 2 99 3 - 4.4-15.3 H ALA 116 - HG3 GLN 59 far 0 99 0 - 4.9-8.8 H GLN 101 - HG3 GLN 359 far 0 92 0 - 6.3-17.8 H LEU 89 - HG3 GLN 359 far 0 100 0 - 8.2-14.7 H GLY 127 - HG3 GLN 59 far 0 78 0 - 9.8-25.1 Violated in 3 structures by 0.06 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 5.17 A increased from 4.14 A): 2 out of 4 assignments used, quality = 0.92: H GLU 60 + HG3 GLN 59 OK 87 87 100 100 1.5-5.6 5.0=100 H GLU 60 + HG3 GLN 359 OK 41 87 58 81 2.0-10.7 175/880=55, 3.6/2203=19...(8) H CYS 69 - HG3 GLN 359 far 0 99 0 - 6.5-16.0 H GLN 105 - HG3 GLN 359 far 0 85 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 1 out of 8 assignments used, quality = 0.98: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.1-4.1 3.5=100 QD PHE 92 - HG2 GLN 359 poor 19 95 53 39 2.0-10.0 147/2267=15, 152/2.5=11...(7) HZ PHE 92 - HG2 GLN 59 poor 16 95 30 57 3.9-7.5 176/2206=45, 117/3.8=12...(4) HZ PHE 92 - HG2 GLN 359 poor 12 95 43 31 2.5-12.9 170/2.5=11, ~159=10...(5) H PHE 50 - HG2 GLN 359 far 2 97 3 - 4.8-11.4 QD PHE 92 - HG2 GLN 59 far 2 95 3 - 4.9-8.8 HE22 GLN 59 - HG2 GLN 359 far 0 98 0 - 5.3-14.4 HE22 GLN 107 - HG2 GLN 59 far 0 100 0 - 10.0-17.5 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 11 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.2-4.1 3.5=100 HE21 GLN 64 - HG2 GLN 359 poor 16 81 20 - 3.0-11.0 H GLY 57 - HG2 GLN 359 far 11 92 13 - 2.9-15.4 HE21 GLN 59 - HG2 GLN 359 far 5 95 5 - 4.3-16.1 H ALA 95 - HG2 GLN 359 far 0 89 0 - 4.7-11.4 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 5.0-15.6 H GLY 57 - HG2 GLN 59 far 0 92 0 - 6.0-10.0 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 7.3-9.9 H PHE 47 - HG2 GLN 359 far 0 85 0 - 7.5-16.7 H LEU 122 - HG2 GLN 59 far 0 93 0 - 8.2-14.8 H ALA 95 - HG2 GLN 59 far 0 89 0 - 9.0-13.3 Violated in 3 structures by 0.02 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.04 A increased from 3.80 A): 1 out of 8 assignments used, quality = 0.62: H GLN 59 + HG2 GLN 59 OK 62 63 100 99 1.9-4.5 2219/1.8=77, 5.0=54...(10) H GLN 59 - HG2 GLN 359 poor 16 63 35 74 3.3-13.9 2211/2.5=15, 2.9/129=15...(17) H ALA 116 - HG2 GLN 59 far 12 96 13 - 4.1-9.0 H ALA 116 - HG2 GLN 359 far 2 96 3 - 4.2-15.1 H LEU 68 - HG2 GLN 359 far 0 100 0 - 5.3-15.0 H GLN 101 - HG2 GLN 359 far 0 81 0 - 6.6-18.2 H LEU 89 - HG2 GLN 359 far 0 97 0 - 8.1-13.6 H GLY 127 - HG2 GLN 59 far 0 63 0 - 9.5-25.2 Violated in 4 structures by 0.04 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 5.38 A increased from 4.31 A): 2 out of 5 assignments used, quality = 0.80: H GLU 60 + HG2 GLN 59 OK 73 73 100 100 1.7-5.4 5.0=100 H GLU 60 + HG2 GLN 359 OK 24 73 55 60 2.4-10.8 3.6/129=21, 4.6/2223=14...(7) H LEU 65 - HG2 GLN 359 poor 15 68 23 - 4.2-10.6 H LEU 65 - HG2 GLN 59 far 0 68 0 - 7.6-11.7 H CYS 69 - HG2 GLN 359 far 0 93 0 - 7.9-15.8 Violated in 0 structures by 0.00 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.67 A increased from 3.27 A): 1 out of 8 assignments used, quality = 0.65: QB ALA 63 + HA GLU 60 OK 65 97 98 69 2.0-4.1 900/389=46, 863/3.0=28...(4) QB ALA 63 - HA GLU 360 far 5 97 5 - 0.8-11.4 QB ALA 63 - HA GLU 67 far 0 86 0 - 5.8-7.5 QB ALA 63 - HA GLU 367 far 0 86 0 - 6.1-16.1 QG ARG 74 - HA GLU 67 far 0 54 0 - 6.9-8.4 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 8.0-12.6 HG12 ILE 100 - HA GLU 360 far 0 87 0 - 9.1-14.4 Violated in 4 structures by 0.04 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 4.29 A increased from 3.43 A): 2 out of 16 assignments used, quality = 0.99: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 3.1-4.2 4.2=100 HA THR 56 + HG3 GLU 60 OK 30 81 38 99 3.3-6.5 3.2/2229=67, 3.0/2105=44...(13) HA2 GLY 57 - HG3 GLU 60 far 9 73 13 - 4.0-6.8 HA GLU 60 - HG3 GLU 360 far 5 98 5 - 2.4-12.9 HA GLU 53 - HG3 GLU 360 far 2 100 3 - 3.4-14.8 HA GLU 53 - HG3 GLU 60 far 2 100 3 - 4.7-9.7 HA ALA 117 - QG GLU 399 far 2 86 3 - 3.9-23.0 HA ALA 117 - HG3 GLU 360 lone 0 98 35 0 2.7-19.9 HA GLU 53 - QG GLU 99 far 0 90 0 - 4.9-9.9 HA2 GLY 57 - HG3 GLU 360 far 0 73 0 - 5.2-13.4 HA THR 56 - HG3 GLU 360 far 0 81 0 - 5.3-13.0 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 6.0-16.8 HA THR 56 - QG GLU 399 far 0 67 0 - 6.2-14.5 HA GLU 53 - QG GLU 399 far 0 90 0 - 7.8-15.2 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 8.7-11.7 HA ALA 117 - HG3 GLU 60 far 0 98 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.80 A increased from 3.38 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.4-4.2 135=97, 3.0/138=73...(15) HA ALA 117 - HG2 GLU 360 poor 18 92 20 - 2.5-18.5 HA2 GLY 57 - HG2 GLU 60 far 7 87 8 - 3.3-7.7 HA GLU 60 - HG2 GLU 360 far 5 100 5 - 3.7-12.4 HA GLU 53 - HG2 GLU 360 far 2 99 3 - 3.8-16.0 HA THR 56 - HG2 GLU 60 far 2 65 3 - 4.2-6.5 HA2 GLY 57 - HG2 GLU 360 far 0 87 0 - 5.6-12.4 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 5.8-10.2 HA THR 56 - HG2 GLU 360 far 0 65 0 - 7.0-13.9 HA ALA 117 - HG2 GLU 60 far 0 92 0 - 9.0-15.1 HA GLU 67 - HG2 GLU 360 far 0 93 0 - 10.0-20.2 Violated in 1 structures by 0.02 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.2-2.4 3.0=100 HA ALA 117 - HB3 GLU 360 poor 18 92 20 - 1.9-17.6 HA GLU 60 - HB3 GLU 360 far 2 100 3 - 3.3-12.3 HA GLU 53 - HB3 GLU 360 far 2 99 3 - 2.2-16.1 HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 4.0-6.3 HA THR 56 - HB3 GLU 60 far 0 65 0 - 4.0-6.8 HA2 GLY 57 - HB3 GLU 360 far 0 87 0 - 4.0-12.1 HA THR 56 - HB3 GLU 360 far 0 65 0 - 6.2-13.5 HA GLU 67 - HB2 GLU 381 far 0 88 0 - 6.8-18.3 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 6.8-11.5 HA ALA 117 - HB3 GLU 60 far 0 92 0 - 7.3-14.6 HA GLU 67 - HB3 GLU 360 far 0 93 0 - 9.2-20.6 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 7 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.4-2.9 1765=79, 2231/1.8=73...(14) QG2 THR 56 - HG3 GLU 360 far 5 97 5 - 1.5-10.7 HB3 LEU 62 - HG3 GLU 360 far 0 81 0 - 5.6-15.3 QG2 THR 56 - QG GLU 399 far 0 85 0 - 7.3-11.9 QG2 THR 56 - QG GLU 99 far 0 85 0 - 7.8-11.5 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.9-10.4 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 4.14 A increased from 3.68 A): 1 out of 9 assignments used, quality = 0.88: HG12 ILE 100 + QG GLU 99 OK 88 90 100 98 3.0-4.1 3492/243=56, ~3474=53...(10) HB3 LEU 122 - QG GLU 99 far 0 83 0 - 4.8-9.6 HG12 ILE 100 - QG GLU 399 far 0 90 0 - 7.5-17.4 QG ARG 66 - HG3 GLU 360 far 0 97 0 - 7.7-16.2 HG12 ILE 100 - HG3 GLU 360 far 0 100 0 - 8.7-14.2 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 8.8-12.5 HB3 LEU 122 - QG GLU 399 far 0 83 0 - 9.0-23.4 HG12 ILE 100 - HG3 GLU 60 far 0 100 0 - 9.2-13.7 HB3 LEU 122 - HG3 GLU 360 far 0 96 0 - 9.5-21.3 Violated in 0 structures by 0.00 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 99 1.7-3.6 1765/1.8=77, 2236/138=59...(13) QG2 THR 56 - HG2 GLU 360 far 7 97 8 - 3.0-11.1 HB3 LEU 62 - HG2 GLU 360 far 0 81 0 - 5.5-14.3 HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 7.6-9.2 HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 8.3-14.2 HG3 GLN 91 - HG2 GLU 360 far 0 93 0 - 9.2-17.9 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 4 assignments used, quality = 0.00: QG ARG 66 - HG2 GLU 360 far 0 97 0 - 6.9-15.8 QG ARG 66 - HG2 GLU 60 far 0 97 0 - 7.6-11.6 HG12 ILE 100 - HG2 GLU 60 far 0 100 0 - 8.5-13.7 HG12 ILE 100 - HG2 GLU 360 far 0 100 0 - 9.3-14.3 Violated in 20 structures by 4.39 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 4.10 A increased from 3.86 A): 1 out of 8 assignments used, quality = 0.92: QG2 THR 56 + HB3 GLU 60 OK 92 97 95 100 1.7-4.8 2236/1.8=81, 1765/3.0=65...(16) QG2 THR 56 - HB3 GLU 360 far 5 97 5 - 2.3-10.6 HB3 LEU 62 - HB3 GLU 360 far 4 81 5 - 4.2-13.3 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 8.0-9.8 HG3 GLN 91 - HB2 GLU 381 far 0 88 0 - 9.4-23.5 HB3 LEU 62 - HB2 GLU 381 far 0 75 0 - 9.6-19.4 HG3 GLN 91 - HB3 GLU 360 far 0 93 0 - 9.6-16.6 Violated in 4 structures by 0.05 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 11 assignments used, quality = 0.00: QB ALA 63 - HB3 GLU 60 poor 15 68 23 - 4.0-5.8 QB ALA 63 - HB3 GLU 360 far 3 68 5 - 2.7-12.8 QG ARG 66 - HB2 GLU 381 far 0 85 0 - 4.8-16.9 QG ARG 66 - HB3 GLU 360 far 0 90 0 - 5.7-15.3 QB ALA 63 - HB2 GLU 381 far 0 63 0 - 6.9-17.8 QG ARG 66 - HB2 GLU 81 far 0 85 0 - 7.2-10.3 HG12 ILE 100 - HB3 GLU 360 far 0 100 0 - 7.6-13.0 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 8.4-11.8 QG ARG 74 - HB2 GLU 381 far 0 92 0 - 8.6-18.1 HB3 LEU 122 - HB3 GLU 360 far 0 99 0 - 9.0-19.6 Violated in 19 structures by 0.94 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 1 out of 17 assignments used, quality = 0.78: QG ARG 66 + QB GLU 67 OK 78 86 100 91 2.6-3.5 4.0/951=51, 2459/2.5=28...(10) QB ALA 63 - QB GLU 67 poor 13 64 20 - 3.5-5.4 QB ALA 63 - HB2 GLU 360 far 3 68 5 - 3.1-12.2 QB ALA 63 - HB3 GLN 64 far 1 31 3 - 4.2-5.2 QB ALA 63 - HB2 GLU 60 far 0 68 0 - 4.5-6.4 QB ALA 63 - QB GLU 367 far 0 64 0 - 5.0-14.2 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.2-7.4 QB ALA 63 - HB3 GLN 364 far 0 31 0 - 6.0-15.8 QG ARG 66 - HB2 GLU 360 far 0 90 0 - 6.4-15.2 QG ARG 66 - QB GLU 367 far 0 86 0 - 6.9-14.3 QG ARG 66 - HB3 GLN 364 far 0 45 0 - 7.3-17.1 QG ARG 74 - QB GLU 67 far 0 93 0 - 7.9-9.2 HG12 ILE 100 - HB2 GLU 360 far 0 100 0 - 8.2-12.2 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.6-12.3 HG12 ILE 100 - HB2 GLU 60 far 0 100 0 - 9.1-13.3 HB3 LEU 122 - HB2 GLU 360 far 0 99 0 - 9.6-19.1 Violated in 2 structures by 0.03 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 19 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.5-3.9 2233/1.8=69, 1765/3.0=59...(15) QG2 THR 56 - HB2 GLU 360 far 2 97 3 - 3.5-9.7 QG2 THR 56 - HB3 GLN 364 far 1 52 3 - 4.1-15.6 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 5.0-18.2 HB3 LEU 62 - QB GLU 367 far 0 76 0 - 5.3-13.9 HB3 LEU 62 - HB2 GLU 360 far 0 81 0 - 5.5-13.6 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 6.1-9.0 QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.5-8.7 HB3 LEU 62 - HB3 GLN 364 far 0 39 0 - 6.6-14.8 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 6.8-9.9 HG3 GLN 91 - HB3 GLN 364 far 0 48 0 - 7.4-21.2 QG2 THR 56 - QB GLU 367 far 0 94 0 - 7.5-15.8 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 7.6-11.0 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 7.7-9.2 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 7.8-9.7 QG2 THR 56 - QB GLU 67 far 0 94 0 - 9.0-11.6 HG3 GLN 91 - HB2 GLU 360 far 0 93 0 - 9.5-16.2 HG3 GLN 91 - HB2 GLU 60 far 0 93 0 - 10.0-14.3 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 9 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLU 60 OK 100 100 100 100 3.3-5.2 1.7/2238=90, 923=76...(9) HZ PHE 92 - HG3 GLU 360 far 13 73 18 - 1.8-13.3 HE22 GLN 64 - HG3 GLU 360 far 5 100 5 - 2.8-16.2 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 5.7-10.2 H PHE 50 - HG3 GLU 360 far 0 65 0 - 7.9-19.1 H PHE 50 - HG3 GLU 60 far 0 65 0 - 8.0-12.5 HZ PHE 92 - QG GLU 399 far 0 60 0 - 8.2-18.2 HZ PHE 92 - QG GLU 99 far 0 60 0 - 8.8-11.4 HE22 GLN 64 - QG GLU 399 far 0 90 0 - 9.8-18.3 Violated in 5 structures by 0.05 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 5 assignments used, quality = 1.00: HE21 GLN 64 + HG3 GLU 60 OK 100 100 100 100 2.6-4.3 914=93, 2242/1.8=80...(8) HE21 GLN 64 - HG3 GLU 360 far 5 100 5 - 1.4-15.1 H LEU 122 - QG GLU 399 far 0 86 0 - 5.9-22.9 H LEU 122 - QG GLU 99 far 0 86 0 - 6.2-10.6 H LEU 122 - HG3 GLU 360 far 0 98 0 - 6.3-20.9 Violated in 2 structures by 0.01 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.57 A increased from 4.06 A): 1 out of 4 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 3.3-4.7 2251/3.0=82, 2245/1.8=80...(14) H GLU 60 - HG3 GLU 360 far 7 100 8 - 3.9-11.2 H GLN 105 - QG GLU 99 far 0 89 0 - 8.6-9.7 H GLU 60 - QG GLU 399 far 0 90 0 - 9.6-17.2 Violated in 1 structures by 0.01 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 7 assignments used, quality = 0.00: H ARG 123 - QG GLU 99 far 2 75 3 - 4.4-9.0 H LEU 118 - HG3 GLU 360 far 0 96 0 - 5.5-20.0 H ARG 123 - QG GLU 399 far 0 75 0 - 6.4-21.3 H LEU 118 - QG GLU 399 far 0 83 0 - 6.7-23.3 H ARG 123 - HG3 GLU 360 far 0 89 0 - 7.0-19.9 H GLU 114 - HG3 GLU 360 far 0 99 0 - 7.3-20.5 H GLU 114 - QG GLU 399 far 0 87 0 - 9.7-24.9 Violated in 20 structures by 2.19 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.50 A increased from 5.03 A): 2 out of 5 assignments used, quality = 0.53: H ALA 102 + QG GLU 99 OK 42 69 88 69 5.2-6.1 2033/3.4=69 H LEU 62 + HG3 GLU 60 OK 20 87 25 93 4.4-7.4 171/2239=61, 2244/1.8=53...(5) H GLN 64 - HG3 GLU 60 poor 19 65 35 82 5.0-7.6 388/2237=45, 6.7/2238=45...(4) H LEU 62 - HG3 GLU 360 far 7 87 8 - 4.3-13.0 H GLN 64 - HG3 GLU 360 far 3 65 5 - 4.2-15.2 Violated in 3 structures by 0.01 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.89: HE21 GLN 64 + HG2 GLU 60 OK 89 100 90 99 1.7-5.2 914/1.8=75, 916/3.0=51...(9) HE21 GLN 64 - HG2 GLU 360 far 5 100 5 - 2.1-15.1 H LEU 122 - HG2 GLU 360 far 0 98 0 - 7.7-21.0 Violated in 3 structures by 0.10 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 4 assignments used, quality = 0.00: H LEU 118 - HG2 GLU 360 far 0 96 0 - 5.5-19.6 H GLU 114 - HG2 GLU 360 far 0 99 0 - 7.5-19.6 H ARG 123 - HG2 GLU 360 far 0 89 0 - 8.0-20.1 H LEU 118 - HG2 GLU 60 far 0 96 0 - 9.9-15.7 Violated in 20 structures by 5.32 A. Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.50 A increased from 5.17 A): 2 out of 4 assignments used, quality = 0.74: H LEU 62 + HG2 GLU 60 OK 61 87 85 83 4.5-6.2 171/2245=61, 177/890=34...(5) H GLN 64 + HG2 GLU 60 OK 34 65 83 63 4.0-8.2 6.7/2242=45, 2241/1.8=19 H LEU 62 - HG2 GLU 360 far 7 87 8 - 4.6-12.2 H GLN 64 - HG2 GLU 360 far 3 65 5 - 3.2-15.2 Violated in 0 structures by 0.00 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 4.47 A increased from 3.98 A): 1 out of 2 assignments used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 2.2-4.5 2250/138=84, 2251/3.0=81...(13) H GLU 60 - HG2 GLU 360 far 5 97 5 - 3.5-10.1 Violated in 1 structures by 0.01 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.5-2.9 3.0=100 H CYS 69 - HA GLU 67 far 4 89 5 - 4.0-5.2 H GLU 60 - HA GLU 360 far 2 100 3 - 3.9-11.3 H CYS 69 - HA GLU 360 far 0 99 0 - 8.6-17.5 H GLU 60 - HA GLU 367 far 0 90 0 - 8.7-18.2 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 5.25 A increased from 4.20 A): 2 out of 12 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 98 99 100 100 3.3-5.5 177/3.6=91, 176/389=78...(8) H GLN 64 + HA GLU 60 OK 96 100 98 98 2.7-5.4 911/2225=91, 180/389=75...(4) H LEU 62 - HA GLU 360 poor 20 99 20 - 3.7-9.3 H GLN 64 - HA GLU 360 far 10 100 10 - 1.0-13.4 HE1 HIS 51 - HA GLU 360 far 3 57 5 - 4.3-17.1 H LEU 45 - HA GLU 367 far 0 76 0 - 6.0-28.7 H GLN 64 - HA GLU 67 far 0 91 0 - 6.8-8.0 HE1 HIS 51 - HA GLU 60 far 0 57 0 - 7.9-13.9 H LEU 62 - HA GLU 367 far 0 88 0 - 8.4-16.7 H LEU 93 - HA GLU 360 far 0 99 0 - 8.4-11.8 H GLN 64 - HA GLU 367 far 0 91 0 - 9.8-20.1 H LEU 93 - HA GLU 60 far 0 99 0 - 10.0-12.2 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 7 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.3-3.5 3.6=100 H ALA 117 - HA GLU 360 poor 19 97 20 - 2.5-15.9 H ALA 61 - HA GLU 360 far 4 85 5 - 1.4-9.3 H ALA 117 - HA GLU 60 far 0 97 0 - 7.4-13.1 H ALA 117 - HA GLU 367 far 0 86 0 - 8.4-22.7 H GLY 94 - HA GLU 360 far 0 100 0 - 8.9-11.8 H GLY 94 - HA GLU 60 far 0 100 0 - 9.9-12.0 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 15 assignments used, quality = 0.69: H ALA 61 + HB2 GLU 60 OK 69 71 100 98 2.3-3.9 4.4=65, 2.9/1607=57...(8) H GLU 114 - QB GLU 367 far 9 87 10 - 3.7-18.4 H ALA 61 - HB2 GLU 360 far 7 71 10 - 2.7-10.3 H GLU 114 - HB3 GLN 364 far 0 47 0 - 5.5-20.5 H LEU 118 - HB2 GLU 360 far 0 85 0 - 5.8-17.9 H LEU 118 - HB3 GLN 364 far 0 42 0 - 6.1-22.0 H ALA 61 - HB3 GLN 364 far 0 33 0 - 6.3-15.7 H ALA 61 - HB3 GLN 64 far 0 33 0 - 6.4-8.2 H ALA 61 - QB GLU 367 far 0 66 0 - 7.1-15.4 H ARG 123 - HB2 GLU 360 far 0 97 0 - 7.6-17.7 H GLU 114 - HB2 GLU 360 far 0 92 0 - 7.7-18.8 H LEU 118 - QB GLU 367 far 0 80 0 - 7.7-21.2 H GLU 114 - QB GLU 67 far 0 87 0 - 8.4-15.4 H ALA 61 - QB GLU 67 far 0 66 0 - 8.7-11.1 H LEU 118 - HB2 GLU 60 far 0 85 0 - 9.9-14.5 Violated in 1 structures by 0.00 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 9 assignments used, quality = 0.87: H GLU 60 + HB2 GLU 60 OK 87 89 100 98 2.1-3.5 2251/1.8=62, 4.0=50...(12) H GLU 60 - HB2 GLU 360 far 0 89 0 - 3.9-9.9 H CYS 69 - QB GLU 67 far 0 96 0 - 4.7-5.5 H GLU 60 - HB3 GLN 364 far 0 44 0 - 5.2-14.7 H GLU 60 - QB GLU 367 far 0 84 0 - 5.6-15.5 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.6-7.7 H GLU 60 - HB3 GLN 64 far 0 44 0 - 7.2-10.0 H GLU 60 - QB GLU 67 far 0 84 0 - 8.9-11.9 H CYS 69 - QB GLU 367 far 0 96 0 - 9.0-19.2 Violated in 1 structures by 0.02 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.4-3.6 862=88, 2250/1.8=76...(13) H GLU 60 - HB3 GLU 360 far 0 97 0 - 4.4-11.6 H CYS 69 - HB3 GLU 360 far 0 100 0 - 9.5-19.5 Violated in 3 structures by 0.02 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.48 A increased from 3.58 A): 1 out of 6 assignments used, quality = 0.71: H ALA 61 + HB3 GLU 60 OK 71 71 100 100 2.9-4.4 4.4=100 H LEU 118 - HB3 GLU 360 far 11 85 13 - 4.6-18.0 H ALA 61 - HB3 GLU 360 far 7 71 10 - 2.5-10.6 H GLU 114 - HB3 GLU 360 far 0 92 0 - 6.0-18.6 H ARG 123 - HB3 GLU 360 far 0 97 0 - 6.9-17.9 H GLU 114 - HB2 GLU 81 far 0 86 0 - 7.1-10.9 Violated in 1 structures by 0.00 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 8 assignments used, quality = 0.00: H TYR 52 - HB2 GLU 360 far 11 73 15 - 2.0-11.8 H GLN 71 - QB GLU 67 far 2 91 3 - 4.8-5.9 H TYR 52 - HB2 GLU 60 far 2 73 3 - 4.8-9.5 H TYR 52 - HB3 GLN 364 far 0 34 0 - 8.1-19.7 H TYR 52 - HB3 GLN 64 far 0 34 0 - 8.3-11.5 H ARG 74 - QB GLU 67 far 0 53 0 - 8.5-9.4 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.0-10.2 H TYR 52 - QB GLU 367 far 0 69 0 - 9.8-19.6 Violated in 20 structures by 0.77 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 8 assignments used, quality = 0.99: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.1-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 63 100 73 86 3.3-4.6 908/2349=43, 907/2329=34...(5) H LEU 62 - HA ALA 361 far 0 99 0 - 4.7-11.1 H GLN 64 - HA ALA 361 far 0 100 0 - 5.6-15.1 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 5.8-11.1 HE1 HIS 51 - HA ALA 361 far 0 57 0 - 6.5-19.1 H LEU 93 - HA ALA 61 far 0 99 0 - 6.8-9.0 H LEU 93 - HA ARG 108 far 0 73 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 5.50 A increased from 4.54 A): 1 out of 5 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 100 4.9-5.7 172/3.0=96, 1671/2.1=89 H GLU 60 - HA ALA 361 far 15 97 15 - 2.9-9.9 H GLN 105 - HA ARG 108 far 2 69 3 - 6.0-8.3 H GLN 105 - HA GLN 107 far 0 91 0 - 6.7-7.3 H CYS 69 - HA ALA 61 far 0 100 0 - 8.7-10.5 Violated in 5 structures by 0.02 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 50 + HA ALA 61 OK 96 96 100 100 1.4-2.8 71=96, 266/2.1=83...(8) QE PHE 50 - HA ALA 361 far 0 96 0 - 6.2-13.0 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 3 assignments used, quality = 0.00: QE PHE 47 - HA ALA 61 far 0 57 0 - 6.5-9.1 H GLU 67 - HA ALA 61 far 0 97 0 - 7.1-8.9 H GLU 67 - HA ALA 361 far 0 97 0 - 9.1-17.4 Violated in 20 structures by 3.05 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 62 + QD2 LEU 362 OK 67 100 73 93 1.7-3.8 2269=40, 8300/8196=33...(28) Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.99 A increased from 3.55 A): 1 out of 5 assignments used, quality = 0.90: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 1.3-4.1 2361=89, 8282/8196=57...(28) QD2 LEU 93 - QD2 LEU 62 far 8 63 13 - 2.8-6.8 QD1 LEU 65 - QD2 LEU 362 far 7 90 8 - 3.2-7.0 QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 5.5-10.3 Violated in 1 structures by 0.01 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 17 assignments used, quality = 1.00: QG1 VAL 88 + QD2 LEU 62 OK 100 100 100 100 1.5-3.0 8196=99, 8199/8209=39...(26) QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 3.9-8.7 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 4.4-11.7 QG1 VAL 88 - QD2 LEU 362 far 0 100 0 - 4.5-6.5 QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 5.1-12.0 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 5.4-13.9 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 6.4-8.8 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 6.9-12.8 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 7.2-9.5 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 7.5-10.9 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 8.0-9.0 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 8.3-11.3 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 8.5-12.1 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 8.8-11.6 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 9.1-11.7 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 2 out of 8 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD2 LEU 362 OK 22 100 28 79 1.7-5.6 2.1/2260=27, 2278=18...(16) QB ALA 115 - QD2 LEU 62 far 2 97 3 - 3.4-5.6 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 3.8-10.2 HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 4.0-14.1 QB ALA 115 - QD2 LEU 362 far 0 97 0 - 6.6-8.9 HB3 LEU 45 - QD2 LEU 362 far 0 100 0 - 8.5-19.4 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 7 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.0-2.8 3.1=100 HB3 LEU 62 - QD2 LEU 362 far 10 78 13 - 2.7-7.1 HG3 GLN 91 - QD2 LEU 62 far 9 95 10 - 2.7-9.0 HG3 GLN 91 - QD2 LEU 362 far 2 95 3 - 3.3-12.3 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 6.2-9.7 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 6.6-8.8 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 14 assignments used, quality = 0.94: HB3 PRO 112 + QD2 LEU 62 OK 94 95 100 100 1.5-2.7 1.8/8210=57, 3751=49...(30) QB ALA 61 - QD2 LEU 62 far 17 100 18 - 2.3-5.6 HB3 GLU 113 - QD2 LEU 362 far 4 76 5 - 3.6-8.6 HB3 GLU 113 - QD2 LEU 62 far 2 76 3 - 3.9-6.8 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 5.0-10.0 QB ALA 61 - QD2 LEU 362 far 0 100 0 - 5.3-8.2 HB3 PRO 112 - QD2 LEU 362 far 0 95 0 - 5.4-6.5 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 6.9-12.6 QB ARG 46 - QD2 LEU 362 far 0 60 0 - 7.1-15.2 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 7.2-8.7 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 7.7-11.2 HB2 LYS 80 - QD2 LEU 362 far 0 78 0 - 7.8-13.4 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 9.2-12.7 QB ARG 46 - QD2 LEU 62 far 0 60 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 2 out of 22 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 62 OK 100 100 100 100 1.2-2.2 1.8/2265=75, 3752=55...(29) QB GLN 59 + QD2 LEU 362 OK 24 97 28 91 2.5-6.4 2.5/8211=27, 3.9/853=27...(22) QB GLN 59 - QD2 LEU 62 far 10 97 10 - 2.8-6.2 QB GLU 67 - QD2 LEU 362 far 2 78 3 - 3.9-10.5 HB2 PRO 112 - QD2 LEU 362 far 0 100 0 - 4.2-6.5 HB2 GLU 60 - QD2 LEU 362 far 0 68 0 - 4.6-10.0 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 5.1-8.7 HB3 PRO 58 - QD2 LEU 62 far 0 71 0 - 5.3-9.5 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 5.4-8.3 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 5.8-7.4 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 6.4-8.0 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 7.1-10.8 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 7.2-9.2 QB GLN 105 - QD2 LEU 62 far 0 100 0 - 7.5-13.2 HB3 PRO 58 - QD2 LEU 362 far 0 71 0 - 7.5-11.0 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 8.0-10.7 QB GLN 105 - QD2 LEU 362 far 0 100 0 - 8.0-16.7 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 8.6-11.7 QB PRO 75 - QD2 LEU 62 far 0 97 0 - 9.0-11.2 QB PRO 75 - QD2 LEU 362 far 0 97 0 - 9.4-14.4 HG3 PRO 97 - QD2 LEU 362 far 0 100 0 - 9.6-16.9 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 5.50 A increased from 4.69 A): 2 out of 10 assignments used, quality = 0.80: HG2 GLU 113 + QD2 LEU 62 OK 55 60 93 100 2.3-6.0 1.8/3834=67, ~3835=63...(7) HG2 GLN 59 + QD2 LEU 362 OK 54 99 58 96 3.1-8.8 3.5/853=69, 2208/2.1=33...(10) HG2 GLU 113 - QD2 LEU 362 poor 18 60 63 48 2.1-7.8 3832/2260=17...(5) HG2 GLN 59 - QD2 LEU 62 far 17 99 18 - 4.6-8.4 HG3 GLN 64 - QD2 LEU 62 poor 13 96 23 61 5.3-8.7 2352/938=51, 908/2313=19 QB GLU 90 - QD2 LEU 362 far 9 76 13 - 3.1-12.1 HG3 GLN 64 - QD2 LEU 362 far 7 96 8 - 4.8-11.2 QB GLU 90 - QD2 LEU 62 far 4 76 5 - 5.3-8.6 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 6.4-9.2 HB3 CYS 69 - QD2 LEU 362 far 0 93 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 4.15 A increased from 3.90 A): 3 out of 10 assignments used, quality = 0.84: HB3 PHE 92 + QD2 LEU 62 OK 65 65 100 100 1.0-4.4 2.5/147=76, 4.4/166=46...(14) HD2 ARG 66 + QD2 LEU 62 OK 43 97 50 90 1.9-7.0 3.2/8209=67, 940/948=26...(10) HB2 PHE 92 + QD2 LEU 62 OK 20 73 28 100 1.0-5.4 2.5/147=76, 429/2317=49...(15) HD2 ARG 66 - QD2 LEU 362 lone 6 97 35 19 2.1-9.3 1.8/8212=5, 2277/2.1=5...(5) HB2 CYS 49 - QD2 LEU 362 far 2 100 3 - 4.4-17.0 HB3 PHE 92 - QD2 LEU 362 far 2 65 3 - 4.6-8.6 HB2 PHE 92 - QD2 LEU 362 far 0 73 0 - 4.9-10.0 HE2 LYS 80 - QD2 LEU 362 far 0 100 0 - 8.7-16.5 HB2 CYS 49 - QD2 LEU 62 far 0 100 0 - 8.9-14.3 HE2 LYS 80 - QD2 LEU 62 far 0 100 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 62 + QD1 LEU 362 OK 66 100 73 91 1.7-3.8 2260=40, 2266/8265=18...(28) QD1 LEU 73 - QD1 LEU 362 far 0 98 0 - 8.7-12.4 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 4.55 A increased from 3.83 A): 2 out of 14 assignments used, quality = 0.98: QG1 VAL 88 + QD1 LEU 62 OK 97 100 98 100 3.5-4.8 8196/2.1=99, 2288/2.1=72...(16) QG1 VAL 88 + QD1 LEU 362 OK 38 100 40 95 4.2-6.0 3794/8265=57...(12) HB3 LEU 96 - QD1 LEU 62 far 7 90 8 - 3.3-10.7 HB3 LEU 96 - QD1 LEU 362 far 7 90 8 - 3.4-13.0 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 5.9-9.4 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 6.1-8.3 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 6.2-8.4 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 6.4-10.2 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 6.7-10.8 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 7.9-11.5 QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 8.0-11.4 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 8.1-12.2 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 8.2-12.3 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.3-3.2 3.1=100 HB3 LEU 62 - QD1 LEU 362 far 10 78 13 - 1.6-7.1 HG3 GLN 91 - QD1 LEU 362 far 5 95 5 - 3.2-10.8 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 4.9-10.4 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.1-7.9 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 5.4-9.7 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 6 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD1 LEU 362 OK 37 100 40 92 1.4-6.0 2.1/2260=31, 2279=20...(23) QB ALA 115 - QD1 LEU 62 far 5 97 5 - 2.7-5.6 HB3 LEU 93 - QD1 LEU 62 far 4 71 5 - 3.7-10.1 HB3 LEU 93 - QD1 LEU 362 far 4 71 5 - 3.9-13.2 QB ALA 115 - QD1 LEU 362 far 0 97 0 - 5.6-8.4 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 2 out of 17 assignments used, quality = 0.97: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.4 3.1=100 HB2 LEU 62 + QD1 LEU 362 OK 38 96 45 89 1.6-7.3 3.1/2260=26, 151=25...(19) QB ARG 48 - QD1 LEU 362 far 0 87 0 - 5.0-12.9 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 5.6-9.4 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 5.8-14.5 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 6.5-10.5 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 6.6-9.2 QD LYS 80 - QD1 LEU 62 far 0 76 0 - 7.5-13.3 HG3 ARG 103 - QD1 LEU 62 far 0 81 0 - 8.2-15.2 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 8.5-11.9 HG2 ARG 70 - QD1 LEU 362 far 0 83 0 - 8.7-16.0 HB3 GLU 53 - QD1 LEU 362 far 0 68 0 - 8.9-14.4 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 9.0-13.1 QD LYS 80 - QD1 LEU 362 far 0 76 0 - 9.1-15.2 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 9.2-13.6 HG3 ARG 103 - QD1 LEU 362 far 0 81 0 - 9.7-18.7 HG2 ARG 70 - QD1 LEU 62 far 0 83 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 4.56 A increased from 3.65 A): 3 out of 14 assignments used, quality = 0.99: HB3 PRO 112 + QD1 LEU 62 OK 95 95 100 100 2.7-4.5 2265/2.1=94, 3791=90...(26) QB ALA 61 + QD1 LEU 62 OK 82 100 83 99 1.8-5.3 882/4.4=66, 1603/4.0=56...(11) QB ALA 61 + QD1 LEU 362 OK 40 100 53 77 3.7-7.0 1596=21, 1595/2260=20...(10) HB3 GLU 113 - QD1 LEU 62 far 13 76 18 - 3.7-6.4 HB3 PRO 112 - QD1 LEU 362 far 12 95 13 - 4.7-6.4 HG LEU 96 - QD1 LEU 62 far 10 81 13 - 3.3-8.6 HG LEU 96 - QD1 LEU 362 far 6 81 8 - 4.4-11.6 HB3 GLU 113 - QD1 LEU 362 far 2 76 3 - 4.4-9.8 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 6.3-8.8 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 8.7-12.2 HB2 LYS 80 - QD1 LEU 362 far 0 78 0 - 9.3-15.3 QB ARG 46 - QD1 LEU 362 far 0 60 0 - 9.4-14.5 HB2 LYS 80 - QD1 LEU 62 far 0 78 0 - 9.7-13.8 HB3 ARG 103 - QD1 LEU 62 far 0 81 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 3 out of 23 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 1.8-3.4 8210/2.1=57, 3792=50...(27) QB GLN 59 + QD1 LEU 62 OK 80 97 85 97 1.6-4.2 1620/1619=40...(24) QB GLN 59 + QD1 LEU 362 OK 60 97 70 88 1.5-7.7 2.5/2196=20, 881/4.7=18...(22) HB2 GLU 60 - QD1 LEU 362 far 12 68 18 - 3.1-10.6 HB2 PRO 112 - QD1 LEU 362 far 7 100 8 - 3.2-6.1 HB3 PRO 58 - QD1 LEU 62 far 7 71 10 - 3.2-7.9 QB GLU 67 - QD1 LEU 362 far 4 78 5 - 2.2-11.6 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 4.3-7.7 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 5.6-9.0 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 5.7-7.7 HB3 PRO 58 - QD1 LEU 362 far 0 71 0 - 6.0-10.9 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 6.1-13.2 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.4-9.0 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 6.5-9.7 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 6.7-10.6 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 6.9-11.3 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 7.5-16.0 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 8.0-15.2 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 8.3-13.6 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 8.3-10.7 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 8.8-13.2 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 8.8-13.0 QB PRO 75 - QD1 LEU 362 far 0 97 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 5.46 A increased from 4.37 A): 3 out of 10 assignments used, quality = 0.98: HG2 GLN 59 + QD1 LEU 62 OK 82 87 95 99 2.7-5.8 2206/8301=56...(13) HG2 GLU 113 + QD1 LEU 62 OK 76 85 90 100 3.2-6.4 3832=82, 3.9/3837=74...(9) HG2 GLN 59 + QD1 LEU 362 OK 57 87 68 97 1.6-9.6 ~8211=42, 3.8/2196=30...(14) HG3 GLN 64 - QD1 LEU 62 far 15 100 15 - 5.0-8.8 HG3 GLN 64 - QD1 LEU 362 poor 9 100 43 22 3.2-10.2 2352/2306=11...(3) HG2 GLU 113 - QD1 LEU 362 far 8 85 10 - 3.6-9.7 QB GLU 90 - QD1 LEU 362 far 7 95 8 - 4.7-11.6 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 7.0-9.8 HB3 CYS 69 - QD1 LEU 362 far 0 73 0 - 8.1-11.4 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.50 A increased from 5.09 A): 2 out of 5 assignments used, quality = 0.89: HB2 PHE 92 + QD1 LEU 62 OK 83 85 98 100 2.3-5.8 ~147=76, ~2308=75...(15) HD2 ARG 66 + QD1 LEU 62 OK 37 99 43 88 4.2-8.3 ~8209=68, 2268/2.1=31...(7) HB2 PHE 92 - QD1 LEU 362 far 15 85 18 - 3.6-9.3 HD2 ARG 66 - QD1 LEU 362 poor 15 99 45 32 2.8-10.6 2268/2260=12...(6) HB2 CYS 49 - QD1 LEU 362 far 0 100 0 - 7.0-15.9 Violated in 4 structures by 0.05 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 2 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 QD2 LEU 62 + HG LEU 362 OK 40 100 45 89 1.7-5.6 2260/2.1=33, 2.1/2279=20...(16) Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 62 + HG LEU 362 OK 68 100 70 97 1.4-6.0 2260/2.1=39, 2272=27...(21) Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 5.06 A increased from 4.76 A): 1 out of 8 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 2.1-5.3 2261/2.1=94, 2368/3.7=75...(14) QD2 LEU 89 - HG LEU 62 far 11 65 18 - 2.8-8.6 QD1 LEU 65 - HG LEU 362 far 7 97 8 - 4.4-9.3 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 7.6-11.7 QD2 LEU 89 - HG LEU 362 far 0 65 0 - 7.7-12.8 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 8.6-14.2 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 9.0-11.3 QD1 LEU 84 - HG LEU 362 far 0 71 0 - 9.5-15.1 Violated in 2 structures by 0.03 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 11 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.4-2.8 3.0=100 HB2 LEU 62 - HG LEU 362 far 10 99 10 - 3.4-9.7 HG LEU 89 - HG LEU 62 far 0 60 0 - 5.2-10.5 QB ARG 48 - HG LEU 362 far 0 78 0 - 6.3-16.2 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 6.9-11.5 QB LEU 84 - HG LEU 62 far 0 100 0 - 7.0-9.5 HG LEU 89 - HG LEU 362 far 0 60 0 - 8.4-15.7 QB LEU 84 - HG LEU 362 far 0 100 0 - 8.6-13.8 QD LYS 80 - HG LEU 62 far 0 85 0 - 9.2-15.6 QB ARG 48 - HG LEU 62 far 0 78 0 - 9.7-13.6 HG3 ARG 103 - HG LEU 62 far 0 89 0 - 9.9-19.4 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 4.76 A increased from 4.48 A): 3 out of 10 assignments used, quality = 0.91: HB3 PRO 112 + HG LEU 62 OK 78 78 100 100 2.1-4.7 2265/2.1=92, 3791/2.1=64...(29) QB ALA 61 + HG LEU 62 OK 49 99 50 100 3.0-6.4 882/884=87, 1603/3.7=64...(9) QB ARG 66 + HG LEU 62 OK 21 71 30 99 4.2-7.1 8209/2.1=92...(10) QB ARG 66 - HG LEU 362 far 11 71 15 - 4.4-12.0 HB3 PRO 112 - HG LEU 362 far 4 78 5 - 4.9-9.6 HG LEU 96 - HG LEU 62 far 2 96 3 - 5.0-10.9 QB ALA 61 - HG LEU 362 far 0 99 0 - 5.4-10.4 HG LEU 96 - HG LEU 362 far 0 96 0 - 6.7-16.2 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 7.5-12.1 HB3 PRO 109 - HG LEU 362 far 0 100 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 4 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 62 - HG LEU 362 far 5 100 5 - 3.8-9.6 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 6.0-9.5 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 8.6-14.7 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 3 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-2.8 3.1=100 QD2 LEU 62 - HB3 LEU 362 poor 20 100 20 - 2.7-7.1 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 9.7-12.3 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 10 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 62 - HB3 LEU 362 far 0 100 0 - 4.9-10.8 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 6.2-11.4 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 6.7-8.6 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 7.4-12.5 QB LEU 84 - HB3 LEU 362 far 0 100 0 - 8.1-14.4 QD LYS 80 - HB3 LEU 62 far 0 98 0 - 8.2-14.4 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 8.2-16.4 HG3 PRO 109 - HB3 LEU 362 far 0 100 0 - 9.8-18.2 QD LYS 80 - HB3 LEU 362 far 0 98 0 - 10.0-17.4 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 4 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 62 - HB2 LEU 362 far 0 100 0 - 4.9-10.8 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 6.0-10.4 HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 9.2-15.3 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 6 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 - 6.2-8.8 HB3 LEU 62 - HA LEU 362 far 0 100 0 - 6.4-10.7 HB3 LEU 89 - HA LEU 345 far 0 66 0 - 8.2-28.0 HB3 LEU 62 - HA LEU 345 far 0 83 0 - 9.6-22.0 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 9.7-16.0 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 15 assignments used, quality = 1.00: QG1 VAL 88 + HG LEU 62 OK 100 100 100 100 2.6-4.9 8196/2.1=98, 2270/2.1=54...(15) QG1 VAL 88 - HG LEU 362 far 5 100 5 - 4.7-8.7 HB3 LEU 96 - HG LEU 62 far 5 97 5 - 4.6-12.7 QD1 LEU 93 - HG LEU 62 far 2 68 3 - 4.5-10.6 HB3 LEU 96 - HG LEU 362 far 0 97 0 - 5.8-17.8 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 7.3-10.8 QD1 LEU 93 - HG LEU 362 far 0 68 0 - 7.6-15.5 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 7.7-10.9 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 8.2-12.2 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 8.6-12.7 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 8.8-14.8 QD2 LEU 86 - HG LEU 362 far 0 85 0 - 9.3-16.1 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 9.6-15.2 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 9.8-15.3 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 9.9-12.8 Violated in 3 structures by 0.04 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 4.00 A increased from 3.55 A): 2 out of 14 assignments used, quality = 0.97: HA PRO 112 + QD2 LEU 62 OK 96 96 100 100 2.0-4.0 2.3/2265=79, 3746=75...(27) HA GLN 59 + QD2 LEU 62 OK 26 96 28 99 1.6-5.6 2196/2.1=43, 2215/4.4=40...(21) HA GLN 59 - QD2 LEU 362 far 14 96 15 - 3.6-7.1 HA GLN 91 - QD2 LEU 362 far 12 100 13 - 2.3-12.7 HA PHE 92 - QD2 LEU 62 far 12 71 18 - 1.6-5.7 HA PHE 92 - QD2 LEU 362 far 9 71 13 - 3.0-9.5 HA GLN 91 - QD2 LEU 62 far 2 100 3 - 4.5-8.9 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 5.3-6.9 HA PRO 112 - QD2 LEU 362 far 0 96 0 - 6.3-8.1 HA ARG 46 - QD2 LEU 362 far 0 95 0 - 6.5-17.3 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 7.0-10.3 HA GLN 105 - QD2 LEU 62 far 0 99 0 - 8.3-13.0 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 9.0-11.7 HA GLN 105 - QD2 LEU 362 far 0 99 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 3 out of 17 assignments used, quality = 0.98: HA GLN 59 + QD1 LEU 62 OK 93 96 100 98 1.2-3.4 2196=42, 2.9/8308=32...(23) HA PRO 112 + QD1 LEU 62 OK 48 96 50 100 1.7-4.8 3746/2.1=47, 2.3/3791=43...(23) HA GLN 59 + QD1 LEU 362 OK 42 96 53 84 1.8-7.8 2196=24, 2.9/8308=16...(22) HA GLN 91 - QD1 LEU 362 far 12 100 13 - 3.4-11.5 HA PHE 92 - QD1 LEU 362 far 11 71 15 - 1.6-8.2 HA PHE 92 - QD1 LEU 62 far 7 71 10 - 3.0-6.2 HA PRO 112 - QD1 LEU 362 far 0 96 0 - 5.1-7.6 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 5.4-8.5 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 6.6-10.0 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 6.7-12.9 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 7.1-11.7 QA GLY 127 - QD1 LEU 62 far 0 100 0 - 8.4-21.0 HA GLN 105 - QD1 LEU 362 far 0 99 0 - 9.1-16.5 HA ARG 46 - QD1 LEU 362 far 0 95 0 - 9.1-16.3 QA GLY 106 - QD1 LEU 62 far 0 90 0 - 9.3-14.3 HA GLN 71 - QD1 LEU 362 far 0 97 0 - 9.5-16.9 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.76 A increased from 4.48 A): 3 out of 12 assignments used, quality = 0.98: HA GLN 59 + HG LEU 62 OK 93 96 98 100 3.0-5.1 2215/884=72, 2196/2.1=54...(18) HA PRO 112 + HG LEU 62 OK 60 96 63 100 1.9-6.1 3746/2.1=80, 3745/2.1=72...(24) HA GLN 59 + HG LEU 362 OK 32 96 38 90 2.7-10.7 2196/2.1=31, 2195/2.1=21...(18) HA PHE 92 - HG LEU 62 far 12 71 18 - 3.5-7.3 HA PHE 92 - HG LEU 362 far 9 71 13 - 2.1-12.3 HA GLN 91 - HG LEU 362 far 7 100 8 - 2.6-16.0 HA PRO 112 - HG LEU 362 far 0 96 0 - 5.7-11.1 HB3 SER 111 - HG LEU 62 far 0 68 0 - 6.0-10.3 HA GLN 91 - HG LEU 62 far 0 100 0 - 6.7-11.2 HB3 SER 111 - HG LEU 362 far 0 68 0 - 8.0-13.6 HA GLN 105 - HG LEU 62 far 0 99 0 - 8.5-15.5 HA ARG 46 - HG LEU 362 far 0 95 0 - 9.6-19.2 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 9 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.3-3.6 3.6=100 H HIS 51 - HA LEU 62 far 2 87 3 - 4.7-11.3 H GLU 90 - HA LEU 62 far 0 100 0 - 6.3-9.3 H ALA 63 - HA LEU 362 far 0 92 0 - 6.5-10.2 H ALA 117 - HA LEU 362 far 0 89 0 - 6.5-14.6 H HIS 51 - HA LEU 362 far 0 87 0 - 6.6-17.6 H GLU 90 - HA LEU 362 far 0 100 0 - 7.8-16.7 H ALA 117 - HA LEU 62 far 0 89 0 - 8.4-10.6 H ALA 63 - HA LEU 345 far 0 71 0 - 9.8-22.6 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 7 assignments used, quality = 0.93: H LEU 65 + HA LEU 62 OK 84 85 100 99 2.8-4.4 203=78, 2400/2368=54...(11) H ARG 66 + HA LEU 62 OK 54 63 90 95 2.8-5.0 4.6/203=42, 5.0/2368=41...(10) HE ARG 44 - HA LEU 45 far 0 71 0 - 6.1-7.7 H ARG 66 - HA LEU 345 far 0 45 0 - 8.5-25.3 H LEU 65 - HA LEU 345 far 0 64 0 - 9.0-25.5 H ARG 66 - HA LEU 362 far 0 63 0 - 9.1-12.0 H LEU 65 - HA LEU 362 far 0 85 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 2 out of 10 assignments used, quality = 0.92: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.6-2.9 2.9=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.7-2.9 3.0=100 H GLN 64 - HA LEU 62 far 12 97 13 - 3.4-5.8 H LEU 93 - HA LEU 62 far 2 100 3 - 3.9-8.0 H GLN 64 - HA LEU 362 far 0 97 0 - 5.9-12.9 H LEU 62 - HA LEU 362 far 0 85 0 - 7.2-10.5 H LEU 93 - HA LEU 362 far 0 100 0 - 7.5-14.9 H GLN 64 - HA LEU 345 far 0 78 0 - 8.0-25.5 HE1 HIS 51 - HA LEU 362 far 0 85 0 - 9.5-20.2 HE1 HIS 51 - HA LEU 62 far 0 85 0 - 10.0-15.5 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.50 A increased from 5.22 A): 3 out of 11 assignments used, quality = 0.93: H ALA 116 + HB2 LEU 62 OK 75 97 78 100 3.8-8.6 2297/1.8=97, 977/3.1=78...(8) H GLN 59 + HB2 LEU 62 OK 64 68 95 99 4.9-6.2 2.9/2198=61, 838=51...(14) H GLN 59 + HB2 LEU 362 OK 20 68 35 86 4.4-11.3 ~2196=19, 838=17...(14) H ALA 116 - HB2 LEU 362 far 10 97 10 - 4.4-13.7 H LEU 89 - HB2 LEU 62 far 5 99 5 - 5.7-9.3 H LEU 68 - HB2 LEU 362 far 0 100 0 - 8.1-15.0 H LEU 68 - HB2 LEU 345 far 0 100 0 - 8.1-31.1 H LEU 68 - HB2 LEU 62 far 0 100 0 - 8.7-10.7 H SER 79 - HB2 LEU 345 far 0 70 0 - 8.9-36.3 H LEU 89 - HB2 LEU 362 far 0 99 0 - 9.0-13.6 H LEU 89 - HB2 LEU 345 far 0 98 0 - 9.7-28.0 Violated in 2 structures by 0.04 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.54 A increased from 4.27 A): 1 out of 10 assignments used, quality = 0.81: H ALA 63 + HB3 LEU 62 OK 81 81 100 100 2.1-4.3 4.6=95, 1878/1.8=81...(8) H GLY 94 - HB3 LEU 362 far 7 68 10 - 4.0-16.9 H ALA 63 - HB3 LEU 362 far 2 81 3 - 4.5-10.8 H HIS 51 - HB3 LEU 362 far 0 73 0 - 5.4-16.7 H ALA 117 - HB3 LEU 362 far 0 97 0 - 5.4-14.7 H ALA 117 - HB3 LEU 62 far 0 97 0 - 5.9-10.6 H GLU 90 - HB3 LEU 362 far 0 100 0 - 6.1-16.8 H GLU 90 - HB3 LEU 62 far 0 100 0 - 6.4-10.9 H HIS 51 - HB3 LEU 62 far 0 73 0 - 7.1-13.3 H GLY 94 - HB3 LEU 62 far 0 68 0 - 7.1-11.2 Violated in 0 structures by 0.00 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 1 out of 8 assignments used, quality = 0.24: H ALA 116 + HB3 LEU 62 OK 24 97 25 98 3.9-8.7 2.9/8139=60, 977/3.1=56...(9) H LEU 89 - HB3 LEU 62 far 15 99 15 - 4.3-8.7 H ALA 116 - HB3 LEU 362 far 2 97 3 - 4.9-13.8 H GLN 59 - HB3 LEU 362 far 2 68 3 - 5.0-12.1 H GLN 59 - HB3 LEU 62 far 0 68 0 - 6.3-7.8 H LEU 68 - HB3 LEU 62 far 0 100 0 - 7.8-10.1 H LEU 89 - HB3 LEU 362 far 0 99 0 - 7.9-14.1 H LEU 68 - HB3 LEU 362 far 0 100 0 - 8.9-15.4 Violated in 17 structures by 1.72 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 3 out of 7 assignments used, quality = 0.99: QD PHE 92 + HG LEU 62 OK 97 97 100 100 1.6-4.8 147/2.1=96, ~166=72...(22) QD PHE 92 + HG LEU 362 OK 41 97 45 93 4.4-9.9 ~8216=73, ~2302=24...(8) HE22 GLN 59 + HG LEU 362 OK 23 93 30 84 3.2-13.1 ~853=61, 857/2.1=21...(6) HE22 GLN 59 - HG LEU 62 far 12 93 13 - 4.2-8.7 H LEU 96 - HG LEU 362 far 7 99 8 - 4.3-15.9 H LEU 96 - HG LEU 62 far 0 99 0 - 6.1-10.5 HE22 GLN 107 - HG LEU 62 far 0 63 0 - 9.0-17.0 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 5.21 A increased from 4.90 A): 2 out of 10 assignments used, quality = 0.86: H ALA 63 + HG LEU 62 OK 81 81 100 100 1.5-5.2 176/884=83, 1878/3.0=80...(11) H ALA 63 + HG LEU 362 OK 27 81 50 66 3.9-10.2 2303/2.1=33, 2311/2.1=27...(5) H GLY 94 - HG LEU 362 far 9 68 13 - 3.6-16.1 H HIS 51 - HG LEU 362 far 2 73 3 - 3.7-15.7 H GLY 94 - HG LEU 62 far 2 68 3 - 5.3-10.7 H ALA 117 - HG LEU 62 far 0 97 0 - 6.0-9.3 H GLU 90 - HG LEU 62 far 0 100 0 - 6.4-10.4 H GLU 90 - HG LEU 362 far 0 100 0 - 6.6-15.7 H ALA 117 - HG LEU 362 far 0 97 0 - 6.8-14.3 H HIS 51 - HG LEU 62 far 0 73 0 - 7.1-14.9 Violated in 0 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.25 A increased from 3.77 A): 1 out of 7 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 2.4-4.7 884=85, 883/3.0=68...(15) H LEU 93 - HG LEU 62 far 15 100 15 - 2.5-8.8 H LEU 62 - HG LEU 362 far 11 85 13 - 4.3-9.4 H GLN 64 - HG LEU 62 far 7 97 8 - 4.7-7.7 H GLN 64 - HG LEU 362 far 5 97 5 - 2.7-12.4 H LEU 93 - HG LEU 362 far 0 100 0 - 5.2-15.3 HE1 HIS 51 - HG LEU 362 far 0 85 0 - 8.2-19.7 Violated in 4 structures by 0.03 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 5 out of 11 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 1.7-4.1 147/2.1=88, ~166=55...(27) QD PHE 92 + QD1 LEU 362 OK 68 100 73 94 2.2-6.5 ~8216=56, 147/2260=31...(17) HZ PHE 92 + QD1 LEU 62 OK 62 73 88 97 2.6-5.4 ~166=55, 2.2/8307=54...(11) HE22 GLN 59 + QD1 LEU 62 OK 55 100 58 96 2.2-6.0 856/8301=67, 857=36...(13) HE22 GLN 59 + QD1 LEU 362 OK 27 100 33 84 2.8-10.1 ~853=44, 857=17...(12) H LEU 96 - QD1 LEU 362 far 11 85 13 - 2.7-11.2 H LEU 96 - QD1 LEU 62 far 2 85 3 - 4.7-9.3 H PHE 50 - QD1 LEU 362 far 2 81 3 - 3.9-12.3 HZ PHE 92 - QD1 LEU 362 far 2 73 3 - 4.6-8.4 H PHE 50 - QD1 LEU 62 far 0 81 0 - 6.9-11.7 HE22 GLN 107 - QD1 LEU 62 far 0 90 0 - 7.5-13.3 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 2 out of 6 assignments used, quality = 0.93: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 1.7-3.8 166/2.1=78, 1657/1619=77...(25) QE PHE 92 + QD1 LEU 362 OK 59 83 75 95 3.0-6.5 ~8215=73, 166/2260=29...(15) QD PHE 50 - QD1 LEU 362 poor 20 100 20 - 2.1-8.7 QD PHE 50 - QD1 LEU 62 far 10 100 10 - 3.6-8.1 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 6.2-14.1 HD2 HIS 51 - QD1 LEU 362 far 0 99 0 - 6.6-14.0 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 8 assignments used, quality = 0.79: H ALA 63 + QD1 LEU 62 OK 65 65 100 99 1.7-4.6 2296/3.1=62, 1878/3.1=54...(13) H ALA 63 + QD1 LEU 362 OK 39 65 68 88 1.7-8.5 905=25, 2311/2.1=22...(16) H ALA 117 - QD1 LEU 62 far 15 100 15 - 4.9-6.5 H GLY 94 - QD1 LEU 362 far 10 83 13 - 1.5-11.4 H GLY 94 - QD1 LEU 62 far 4 83 5 - 4.2-9.3 H GLU 90 - QD1 LEU 362 far 2 99 3 - 5.2-11.4 H ALA 117 - QD1 LEU 362 far 0 100 0 - 5.7-10.7 H GLU 90 - QD1 LEU 62 far 0 99 0 - 6.1-9.2 Violated in 1 structures by 0.01 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 2 out of 8 assignments used, quality = 0.97: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.6-4.0 4.4=89, 884/2.1=88...(19) H LEU 62 + QD1 LEU 362 OK 50 95 58 92 2.6-7.2 4.4/2260=24, 889=24...(18) H GLN 64 - QD1 LEU 362 poor 19 100 50 39 1.4-9.4 180/905=20, 181/2306=10...(7) H GLN 64 - QD1 LEU 62 far 17 100 18 - 4.0-6.8 H LEU 93 - QD1 LEU 362 far 12 100 13 - 2.8-10.8 H LEU 93 - QD1 LEU 62 far 7 100 8 - 2.1-7.7 HE1 HIS 51 - QD1 LEU 62 far 0 71 0 - 7.7-14.1 HE1 HIS 51 - QD1 LEU 362 far 0 71 0 - 8.3-14.5 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 5.01 A increased from 4.22 A): 3 out of 10 assignments used, quality = 0.99: H ALA 116 + QD1 LEU 62 OK 97 97 100 100 3.0-5.0 2.9/8301=95, 978=93...(15) H GLN 59 + QD1 LEU 62 OK 66 68 98 99 3.5-5.5 2.9/2196=53, 840/1619=44...(22) H GLN 59 + QD1 LEU 362 OK 30 68 48 92 3.7-9.3 2.9/2196=30, 3.3/8303=21...(23) H LEU 68 - QD1 LEU 362 far 2 100 3 - 4.6-11.3 H LEU 89 - QD1 LEU 62 far 2 99 3 - 5.4-7.8 H ALA 116 - QD1 LEU 362 far 2 97 3 - 4.8-9.3 H LEU 89 - QD1 LEU 362 far 0 99 0 - 6.4-9.2 H GLN 101 - QD1 LEU 62 far 0 85 0 - 6.9-12.8 H GLN 101 - QD1 LEU 362 far 0 85 0 - 7.8-15.0 H LEU 68 - QD1 LEU 62 far 0 100 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.50 A increased from 5.40 A): 3 out of 4 assignments used, quality = 0.74: H LEU 65 + QD1 LEU 62 OK 41 85 50 96 4.8-6.6 2315/2.1=78, 203/4.0=69 H ARG 66 + QD1 LEU 62 OK 36 63 60 95 5.0-6.8 ~8209=65, 948/2.1=47...(9) H LEU 65 + QD1 LEU 362 OK 31 85 63 58 3.8-8.4 2315/2260=29, 202/905=21...(5) H ARG 66 - QD1 LEU 362 poor 17 63 60 45 4.1-8.9 948/2260=16...(6) Violated in 5 structures by 0.09 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 5.15 A increased from 4.85 A): 1 out of 5 assignments used, quality = 0.87: H GLU 113 + QD1 LEU 62 OK 87 87 100 100 3.1-5.5 2316/2.1=84, 1274=82...(17) H GLU 113 - QD1 LEU 362 far 4 87 5 - 4.1-9.0 H GLY 110 - QD1 LEU 62 far 0 63 0 - 6.8-10.2 H VAL 88 - QD1 LEU 62 far 0 95 0 - 7.3-9.4 H VAL 88 - QD1 LEU 362 far 0 95 0 - 7.6-10.2 Violated in 3 structures by 0.03 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 1 out of 11 assignments used, quality = 0.95: QD PHE 92 + QD2 LEU 62 OK 95 100 95 100 1.4-4.4 147=100, 2.2/166=66...(26) HE22 GLN 59 - QD2 LEU 362 far 5 100 5 - 4.1-9.2 H LEU 96 - QD2 LEU 362 far 2 85 3 - 4.1-12.8 H PHE 50 - QD2 LEU 362 far 2 81 3 - 1.4-13.5 HZ PHE 92 - QD2 LEU 62 far 2 73 3 - 4.2-6.9 QD PHE 92 - QD2 LEU 362 far 0 100 0 - 4.5-7.2 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 4.6-8.3 H PHE 50 - QD2 LEU 62 far 0 81 0 - 5.3-10.6 H LEU 96 - QD2 LEU 62 far 0 85 0 - 5.5-9.7 HZ PHE 92 - QD2 LEU 362 far 0 73 0 - 6.8-8.9 HE22 GLN 107 - QD2 LEU 62 far 0 90 0 - 9.3-14.2 Violated in 5 structures by 0.07 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 5.05 A increased from 4.26 A): 2 out of 6 assignments used, quality = 0.95: QE PHE 92 + QD2 LEU 62 OK 93 93 100 100 2.2-5.1 2.2/147=97, 166=93...(23) QE PHE 92 + QD2 LEU 362 OK 32 93 38 92 4.9-7.1 ~8306=71, 2302/2.1=32...(11) QD PHE 50 - QD2 LEU 62 far 12 97 13 - 2.7-7.6 QD PHE 50 - QD2 LEU 362 far 7 97 8 - 1.6-10.2 HD2 HIS 51 - QD2 LEU 362 far 0 100 0 - 5.8-16.0 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 6.5-13.9 Violated in 1 structures by 0.01 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.50 A increased from 5.32 A): 2 out of 4 assignments used, quality = 0.79: QE PHE 47 + QD2 LEU 62 OK 60 100 60 100 5.1-6.9 2397/2361=81...(9) H GLU 67 + QD2 LEU 62 OK 47 78 60 99 4.7-7.3 3.9/8209=85, 4.6/948=48...(11) H GLU 67 - QD2 LEU 362 far 12 78 15 - 4.5-10.8 QE PHE 47 - QD2 LEU 362 far 2 100 3 - 5.8-9.7 Violated in 5 structures by 0.12 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.92 A increased from 4.37 A): 2 out of 10 assignments used, quality = 0.88: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 1.5-4.8 3.6/779=86, 1878/3.1=72...(15) H ALA 63 + QD2 LEU 362 OK 40 81 65 76 2.6-6.8 2303/2.1=31, 904=27...(9) H GLY 94 - QD2 LEU 62 far 10 68 15 - 3.5-9.0 H GLY 94 - QD2 LEU 362 far 9 68 13 - 1.9-12.8 H GLU 90 - QD2 LEU 362 far 7 100 8 - 4.4-11.8 H HIS 51 - QD2 LEU 62 far 6 73 8 - 4.2-11.6 H GLU 90 - QD2 LEU 62 far 5 100 5 - 4.3-7.8 H HIS 51 - QD2 LEU 362 far 2 73 3 - 3.5-13.6 H ALA 117 - QD2 LEU 62 far 0 97 0 - 6.1-7.9 H ALA 117 - QD2 LEU 362 far 0 97 0 - 6.8-10.2 Violated in 0 structures by 0.00 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 0 out of 5 assignments used, quality = 0.00: H GLN 91 - QD2 LEU 62 far 15 99 15 - 2.9-7.5 H GLN 91 - QD2 LEU 362 far 12 99 13 - 3.1-11.4 H ALA 115 - QD2 LEU 62 far 6 81 8 - 4.9-6.7 H ALA 115 - QD2 LEU 362 far 0 81 0 - 7.1-10.3 H VAL 119 - QD2 LEU 62 far 0 76 0 - 8.3-10.2 Violated in 19 structures by 0.48 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 4.46 A increased from 3.76 A): 2 out of 9 assignments used, quality = 0.90: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 1.6-4.3 4.4=100 H GLN 64 + QD2 LEU 62 OK 34 97 40 87 3.1-6.4 201/938=44, 180/904=35...(9) H LEU 93 - QD2 LEU 62 far 15 100 15 - 1.2-7.6 H LEU 62 - QD2 LEU 362 far 15 85 18 - 4.2-7.6 H LEU 93 - QD2 LEU 362 far 10 100 10 - 3.9-11.7 H GLN 64 - QD2 LEU 362 poor 7 97 25 29 2.7-9.4 180/904=18, 2304/2.1=9 HE1 HIS 51 - QD2 LEU 362 far 0 85 0 - 8.4-16.7 HE1 HIS 51 - QD2 LEU 62 far 0 85 0 - 8.9-15.0 H LEU 45 - QD2 LEU 362 far 0 63 0 - 9.1-17.7 Violated in 0 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 1 out of 10 assignments used, quality = 0.22: H LEU 89 + QD2 LEU 62 OK 22 99 23 99 3.7-5.8 4.1/8196=66, 1133=48...(13) H ALA 116 - QD2 LEU 62 far 5 97 5 - 4.3-6.2 H GLN 59 - QD2 LEU 62 far 2 68 3 - 3.7-7.7 H GLN 59 - QD2 LEU 362 far 0 68 0 - 5.4-8.9 H LEU 89 - QD2 LEU 362 far 0 99 0 - 6.3-9.4 H ALA 116 - QD2 LEU 362 far 0 97 0 - 6.4-9.1 H LEU 68 - QD2 LEU 362 far 0 100 0 - 6.4-11.6 H LEU 68 - QD2 LEU 62 far 0 100 0 - 6.4-8.3 H GLN 101 - QD2 LEU 62 far 0 85 0 - 8.8-13.5 H GLN 101 - QD2 LEU 362 far 0 85 0 - 9.4-16.4 Violated in 20 structures by 0.92 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 5.46 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + QD2 LEU 62 OK 95 95 100 100 4.0-5.2 938=94, 2400/2361=81...(13) H LEU 65 - QD2 LEU 362 far 9 95 10 - 5.1-9.2 Violated in 5 structures by 0.04 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.96: H GLU 113 + QD2 LEU 62 OK 96 96 100 100 3.0-4.7 1275=87, 3.9/2265=72...(18) H GLU 113 - QD2 LEU 362 far 5 96 5 - 4.5-8.4 H VAL 88 - QD2 LEU 62 far 2 85 3 - 5.2-7.3 H VAL 88 - QD2 LEU 362 far 0 85 0 - 7.0-10.2 H GLY 110 - QD2 LEU 62 far 0 78 0 - 7.4-9.2 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 2 assignments used, quality = 0.25: H PHE 92 + QD2 LEU 62 OK 25 98 25 100 1.4-6.1 1169/8196=66...(16) H PHE 92 - QD2 LEU 362 far 12 98 13 - 3.3-10.2 Violated in 20 structures by 0.99 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 8 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 63 - HA ALA 363 far 5 100 5 - 2.7-13.0 H HIS 51 - HA ALA 363 far 2 99 3 - 3.8-19.1 H ALA 117 - HA ALA 363 far 2 65 3 - 3.9-16.4 H ALA 117 - HA ALA 63 far 0 65 0 - 6.8-14.5 H GLU 90 - HA ALA 363 far 0 93 0 - 7.6-14.7 H HIS 51 - HA ALA 63 far 0 99 0 - 8.5-13.8 H GLU 90 - HA ALA 63 far 0 93 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.50 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.94: H ARG 66 + HA ALA 63 OK 94 98 100 96 2.9-4.7 213=63, 208/3.6=47...(8) H ARG 66 - HA ALA 363 far 0 98 0 - 6.8-13.7 Violated in 1 structures by 0.01 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 7 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.1-3.6 3.6=100 H LEU 62 - HA ALA 363 far 2 95 3 - 4.1-11.6 H GLN 64 - HA ALA 363 far 2 78 3 - 4.1-15.4 H LEU 62 - HA ALA 63 far 0 95 0 - 4.8-5.7 H LEU 93 - HA ALA 363 far 0 65 0 - 6.8-13.1 H LEU 93 - HA ALA 63 far 0 65 0 - 8.3-12.5 H LEU 45 - HA ALA 363 far 0 100 0 - 9.3-24.0 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 4.39 A increased from 3.90 A): 1 out of 8 assignments used, quality = 0.84: HG2 GLN 64 + QB ALA 63 OK 84 85 100 100 2.6-4.7 2326=78, 2339/1697=67...(7) HG2 GLN 64 - QB ALA 417 poor 19 48 40 - 2.9-16.2 HB3 ASP 120 - QB ALA 117 poor 16 36 45 - 3.8-5.4 HG2 GLN 64 - QB ALA 363 far 4 85 5 - 4.4-13.6 HB3 ASP 120 - QB ALA 363 far 0 68 0 - 5.0-16.2 HB3 ASP 120 - QB ALA 63 far 0 68 0 - 7.6-13.9 HA ARG 44 - QB ALA 363 far 0 96 0 - 8.3-17.7 HG2 GLN 64 - QB ALA 117 far 0 48 0 - 9.3-14.5 Violated in 1 structures by 0.02 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 21 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.2-2.3 2.5=100 HB3 ASP 120 - HB2 GLU 360 poor 12 55 23 - 2.8-18.0 HG2 GLN 71 - QB GLU 67 far 5 53 10 - 3.4-5.2 HG2 GLN 64 - HB2 GLU 360 far 3 56 5 - 2.1-13.9 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 4.3-6.5 QB PRO 40 - QB GLN 71 far 0 83 0 - 5.1-6.1 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 5.1-7.7 HB3 ASP 120 - HB3 GLN 364 far 0 100 0 - 5.5-22.5 HA ARG 44 - QB GLU 367 far 0 64 0 - 5.8-22.3 HA ARG 44 - QB GLN 71 far 0 87 0 - 6.4-8.3 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 7.5-12.5 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 7.7-9.1 HB3 ASP 120 - QB GLU 367 far 0 67 0 - 7.8-21.8 HA ARG 44 - QB GLN 371 far 0 87 0 - 8.3-27.7 HG2 GLN 64 - QB GLN 71 far 0 90 0 - 9.3-11.9 HG2 GLN 64 - QB GLU 367 far 0 68 0 - 9.5-18.0 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 9.6-11.8 HA ARG 44 - QB GLU 67 far 0 64 0 - 9.8-11.2 QB PRO 40 - QB GLU 367 far 0 61 0 - 9.8-23.7 HG2 GLN 64 - HB3 GLN 364 far 0 100 0 - 9.8-19.7 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 11 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 3.6-7.1 HB2 GLU 60 - HB2 GLN 364 far 0 85 0 - 4.4-16.2 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.4-6.2 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 5.5-9.1 QG GLU 53 - HB2 GLN 364 far 0 99 0 - 6.8-19.4 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 7.3-12.0 HB2 LEU 118 - HB2 GLN 364 far 0 73 0 - 7.6-21.5 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 8.3-11.0 QB GLU 67 - HB2 GLN 364 far 0 76 0 - 8.8-19.1 QG GLU 90 - HB2 GLN 64 far 0 100 0 - 9.9-14.0 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 10 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 113 - HB2 GLN 364 far 2 96 3 - 3.7-16.2 HG2 GLN 59 - HB2 GLN 364 far 2 71 3 - 2.0-11.1 HG3 GLN 59 - HB2 GLN 364 far 2 63 3 - 3.0-12.0 HG2 GLU 113 - HB2 GLN 64 far 0 96 0 - 6.6-16.0 HG3 GLN 64 - HB2 GLN 364 far 0 100 0 - 8.4-19.7 HG2 GLN 59 - HB2 GLN 64 far 0 71 0 - 8.8-13.0 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 9.1-11.3 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 9.1-12.8 QB GLU 90 - HB2 GLN 64 far 0 99 0 - 9.8-12.5 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 5 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 120 - HG3 GLN 364 far 0 97 0 - 4.0-20.6 HG2 GLN 64 - HG3 GLN 364 far 0 100 0 - 7.9-17.8 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 9.7-11.6 HA ARG 44 - HG3 GLN 64 far 0 100 0 - 9.8-13.4 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 4 assignments used, quality = 0.84: QB ALA 63 + HG2 GLN 64 OK 84 92 93 99 2.6-4.7 911/907=69, 2321=64...(7) QB ALA 63 - HG2 GLN 364 far 5 92 5 - 4.4-13.6 QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.2-8.5 QG ARG 66 - HG2 GLN 364 far 0 65 0 - 7.3-14.8 Violated in 3 structures by 0.04 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 - 9.4-12.7 Violated in 20 structures by 7.32 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 - 8.6-12.2 Violated in 20 structures by 6.10 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 6 assignments used, quality = 0.84: HA ALA 61 + HG2 GLN 64 OK 84 87 98 100 2.0-4.7 2349/1.8=88, 185/912=61...(6) HB THR 56 - HG2 GLN 364 far 0 99 0 - 5.9-17.3 HA ALA 61 - HG2 GLN 364 far 0 87 0 - 6.0-15.3 HB2 SER 111 - HG2 GLN 364 far 0 97 0 - 7.0-19.9 HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.1-11.0 HA ALA 55 - HG2 GLN 364 far 0 85 0 - 9.9-18.5 Violated in 3 structures by 0.02 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.97 A increased from 4.19 A): 1 out of 5 assignments used, quality = 0.94: HA ALA 61 + HB2 GLN 64 OK 94 95 100 100 3.3-5.0 2349/2334=83...(6) HB THR 56 - HB2 GLN 364 far 0 95 0 - 7.3-19.5 HA ALA 61 - HB2 GLN 364 far 0 95 0 - 7.6-17.3 HB2 SER 111 - HB2 GLN 364 far 0 99 0 - 8.6-19.5 HB THR 56 - HB2 GLN 64 far 0 95 0 - 8.8-12.1 Violated in 1 structures by 0.00 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 28 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.5 3.0=100 HA GLN 64 + QB GLU 67 OK 43 68 85 74 2.1-4.0 2454/2.5=33, 1340=26...(5) HA TYR 52 - HB2 GLU 60 far 3 40 8 - 3.5-7.9 HA ALA 63 - QB GLU 67 far 2 49 5 - 3.5-5.8 HA GLN 64 - HB2 GLU 360 far 0 56 0 - 4.0-16.7 HA TYR 52 - HB2 GLU 360 far 0 40 0 - 4.0-11.9 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 4.3-7.9 HD2 PRO 112 - QB GLU 367 far 0 61 0 - 5.1-17.0 HA ALA 63 - HB2 GLU 360 far 0 40 0 - 5.4-15.0 HA ARG 74 - QB GLN 71 far 0 84 0 - 5.6-6.2 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.2-6.6 HA ALA 63 - QB GLU 367 far 0 49 0 - 6.4-16.0 HA PHE 50 - HB3 GLN 364 far 0 83 0 - 6.7-23.0 HA PHE 50 - QB GLU 367 far 0 49 0 - 6.7-21.3 HA PHE 50 - HB2 GLU 360 far 0 40 0 - 6.9-16.4 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 7.1-9.7 HA GLN 64 - QB GLN 71 far 0 91 0 - 7.3-9.8 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.5-9.4 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 7.7-12.2 HA ALA 63 - HB3 GLN 364 far 0 83 0 - 7.7-18.4 HD2 PRO 112 - QB GLU 67 far 0 61 0 - 8.1-12.3 HA ARG 74 - QB GLU 67 far 0 62 0 - 8.1-9.5 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 8.3-10.7 HD2 PRO 112 - HB3 GLN 364 far 0 96 0 - 8.4-18.8 HA PHE 50 - QB GLU 67 far 0 49 0 - 8.4-12.4 HD2 PRO 112 - HB2 GLU 360 far 0 50 0 - 9.3-17.9 HA ALA 63 - QB GLN 71 far 0 70 0 - 9.7-12.3 HA TYR 52 - HB3 GLN 364 far 0 83 0 - 10.0-19.5 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 0 out of 20 assignments used, quality = 0.00: HB THR 56 - HB2 GLU 60 poor 11 49 23 - 3.4-6.9 HA ALA 61 - HB2 GLU 360 far 5 49 10 - 2.8-11.9 HA ALA 61 - HB2 GLU 60 far 4 49 8 - 3.8-5.5 HA ALA 61 - HB3 GLN 64 far 2 95 3 - 3.9-6.0 HB2 SER 111 - QB GLU 367 far 0 66 0 - 4.6-19.0 HB THR 56 - HB2 GLU 360 far 0 49 0 - 5.4-12.4 HA ALA 61 - QB GLU 67 far 0 60 0 - 7.0-9.6 HB THR 56 - HB3 GLN 364 far 0 95 0 - 7.1-20.1 HA ALA 55 - HB2 GLU 360 far 0 34 0 - 7.3-13.3 HB2 SER 111 - HB3 GLN 364 far 0 99 0 - 7.5-21.2 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 7.9-9.9 HA ALA 61 - QB GLU 367 far 0 60 0 - 8.3-17.3 HA ALA 61 - HB3 GLN 364 far 0 95 0 - 8.8-18.2 HB2 SER 111 - QB GLU 67 far 0 66 0 - 8.8-14.4 HA ARG 123 - HB2 GLU 360 far 0 36 0 - 9.1-16.2 HA3 GLY 110 - QB GLU 367 far 0 44 0 - 9.3-22.8 HB THR 56 - HB3 GLN 64 far 0 95 0 - 9.3-12.5 HB2 SER 111 - HB2 GLU 360 far 0 55 0 - 9.6-20.0 HA ALA 55 - HB3 GLN 364 far 0 73 0 - 9.6-20.0 HA LEU 122 - HB2 GLU 360 far 0 54 0 - 9.8-20.4 Violated in 17 structures by 0.21 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 7 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 59 - HG2 GLN 364 far 2 83 3 - 2.9-10.2 HG2 GLU 113 - HG2 GLN 364 far 0 89 0 - 3.1-16.5 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 6.1-15.1 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 7.0-11.1 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 7.3-11.1 HG3 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.9-17.8 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.91 A increased from 2.74 A): 1 out of 12 assignments used, quality = 0.99: HB2 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.2-3.0 3.0=90, 1.8/2335=67...(8) HG2 PRO 58 - HG3 GLN 364 far 0 78 0 - 6.1-16.7 HG3 GLU 114 - HG3 GLN 364 far 0 95 0 - 6.9-22.8 HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 7.0-8.7 HB VAL 119 - HG3 GLN 364 far 0 95 0 - 7.1-19.8 QG GLU 125 - HG3 GLN 364 far 0 81 0 - 7.7-25.2 HB2 GLN 64 - HG3 GLN 364 far 0 100 0 - 8.4-19.7 QG GLU 54 - HG3 GLN 364 far 0 85 0 - 9.2-17.4 HG2 PRO 58 - HG3 GLN 64 far 0 78 0 - 9.3-13.1 HB2 LEU 89 - HG3 GLN 364 far 0 89 0 - 9.5-19.6 HG3 GLU 85 - HG3 GLN 364 far 0 73 0 - 9.7-19.6 HB2 LEU 89 - HG3 GLN 64 far 0 89 0 - 9.7-14.3 Violated in 4 structures by 0.01 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.90 A increased from 2.73 A): 1 out of 11 assignments used, quality = 0.99: HB3 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.3-2.9 3.0=89, 1.8/2334=66...(10) HB2 GLU 60 - HG3 GLN 364 far 4 85 5 - 2.9-15.2 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 3.9-7.7 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 4.8-8.8 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 5.0-7.3 QG GLU 53 - HG3 GLN 364 far 0 99 0 - 5.3-17.9 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 5.4-11.2 HB2 LEU 118 - HG3 GLN 364 far 0 73 0 - 8.1-21.9 QB GLU 67 - HG3 GLN 364 far 0 76 0 - 8.2-18.8 HB3 GLN 64 - HG3 GLN 364 far 0 100 0 - 9.6-20.5 QB GLN 71 - HG3 GLN 64 far 0 100 0 - 9.7-12.4 Violated in 2 structures by 0.00 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.2-3.8 3.5=100 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 4.8-14.5 HE22 GLN 64 - HG2 GLN 364 far 0 100 0 - 5.6-18.2 H PHE 50 - HG2 GLN 364 far 0 85 0 - 6.0-20.6 H PHE 50 - HG2 GLN 64 far 0 85 0 - 6.0-9.3 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 7.1-11.3 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 4 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-4.0 3.5=100 HE21 GLN 64 - HG2 GLN 364 far 0 100 0 - 4.8-16.9 H PHE 47 - HG2 GLN 64 far 0 99 0 - 7.1-11.6 H LEU 122 - HG2 GLN 364 far 0 96 0 - 9.1-23.0 Violated in 1 structures by 0.01 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 - HG2 GLN 64 far 2 89 3 - 5.2-8.5 QE PHE 47 - HG2 GLN 364 far 0 89 0 - 9.9-17.3 Violated in 20 structures by 2.86 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 7 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.3-2.8 907=100, 908/1.8=70...(12) H LEU 62 - HG2 GLN 64 far 2 95 3 - 3.4-6.0 HE1 HIS 51 - HG2 GLN 364 far 2 71 3 - 3.3-20.8 H LEU 62 - HG2 GLN 364 far 0 95 0 - 5.4-13.3 HE1 HIS 51 - HG2 GLN 64 far 0 71 0 - 7.0-13.9 H GLN 64 - HG2 GLN 364 far 0 100 0 - 7.4-16.7 H LEU 93 - HG2 GLN 64 far 0 100 0 - 7.7-11.7 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 2 assignments used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 2.5-4.2 939=90, 931/3.0=80...(8) H LEU 65 - HG2 GLN 364 far 0 100 0 - 9.3-16.5 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 13 assignments used, quality = 0.89: H TRP 72 + QB GLN 71 OK 89 91 100 98 2.7-3.6 3.9=76, 225/275=55...(7) QE PHE 47 - QB GLU 367 far 0 46 0 - 4.9-16.1 QE PHE 47 - QB GLU 67 far 0 46 0 - 6.3-7.2 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 6.5-7.9 H TRP 72 - QB GLU 67 far 0 68 0 - 7.1-7.9 QE PHE 47 - QB GLN 71 far 0 65 0 - 7.1-8.6 HZ2 TRP 72 - QB GLU 367 far 0 53 0 - 7.3-21.8 QE PHE 47 - HB3 GLN 364 far 0 78 0 - 9.0-19.2 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 9.1-10.2 QE PHE 47 - HB2 GLU 360 far 0 37 0 - 9.6-16.1 QE PHE 47 - QB GLN 371 far 0 65 0 - 9.7-21.1 HZ2 TRP 72 - QB GLN 371 far 0 74 0 - 9.8-27.4 H ILE 100 - HB2 GLU 360 far 0 47 0 - 9.8-14.5 Violated in 2 structures by 0.01 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 - HB2 GLN 64 far 0 78 0 - 5.5-7.8 QE PHE 47 - HB2 GLN 364 far 0 78 0 - 9.5-18.6 H TRP 72 - HB2 GLN 64 far 0 100 0 - 9.8-12.2 Violated in 20 structures by 1.73 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 8 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.4 3.6=100 H LEU 62 - HB2 GLN 364 far 0 95 0 - 4.7-14.4 H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.5-7.4 HE1 HIS 51 - HB2 GLN 364 far 0 71 0 - 5.7-23.2 H GLN 64 - HB2 GLN 364 far 0 100 0 - 7.7-17.9 H LEU 93 - HB2 GLN 64 far 0 100 0 - 8.2-11.4 HE1 HIS 51 - HB2 GLN 64 far 0 71 0 - 8.5-14.2 H LEU 93 - HB2 GLN 364 far 0 100 0 - 9.8-16.6 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 2 assignments used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.1-3.9 931=97, 201/909=66...(6) H LEU 65 - HB2 GLN 364 far 0 100 0 - 8.9-18.0 Violated in 1 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 14 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.5-2.9 2.9=100 H LEU 62 - HA TYR 52 far 2 62 3 - 4.0-9.3 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 4.2-5.4 HE1 HIS 51 - HA GLN 364 far 0 71 0 - 5.6-23.9 H LEU 62 - HA GLN 364 far 0 95 0 - 5.9-14.9 H LEU 62 - HA GLN 64 far 0 95 0 - 6.1-7.8 HE1 HIS 51 - HA TYR 352 far 0 43 0 - 6.3-17.0 H LEU 62 - HA TYR 352 far 0 62 0 - 6.6-13.4 H GLN 64 - HA TYR 352 far 0 70 0 - 7.2-17.1 H GLN 64 - HA TYR 52 far 0 70 0 - 7.2-10.8 H GLN 64 - HA GLN 364 far 0 100 0 - 8.4-18.9 H LEU 45 - HA GLN 364 far 0 78 0 - 8.8-27.9 H LEU 93 - HA TYR 52 far 0 71 0 - 9.3-11.0 HE1 HIS 51 - HA GLN 64 far 0 71 0 - 9.7-16.5 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 4 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.4-3.6 3.6=100 H LEU 65 - HA TYR 52 far 0 70 0 - 7.9-10.9 H LEU 65 - HA GLN 364 far 0 100 0 - 9.2-18.5 H LEU 65 - HA TYR 352 far 0 70 0 - 9.7-17.8 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 24 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 3.1-3.5 3.6=100 H GLN 64 - QB GLU 67 far 3 67 5 - 4.0-5.8 H GLN 64 - HB2 GLU 360 far 3 56 5 - 3.0-13.9 H LEU 62 - HB2 GLU 360 far 1 49 3 - 2.7-11.2 H LEU 62 - HB2 GLU 60 far 1 49 3 - 4.2-6.1 H LEU 45 - QB GLU 367 far 0 46 0 - 4.8-25.1 HE1 HIS 51 - HB2 GLU 360 far 0 33 0 - 4.9-15.4 H GLN 64 - HB2 GLU 60 far 0 56 0 - 5.0-7.3 HE1 HIS 51 - HB3 GLN 364 far 0 71 0 - 5.2-23.5 H LEU 62 - QB GLU 367 far 0 60 0 - 5.8-14.1 H LEU 62 - HB3 GLN 64 far 0 95 0 - 5.8-8.1 H LEU 62 - HB3 GLN 364 far 0 95 0 - 6.2-15.0 H LEU 45 - QB GLN 371 far 0 65 0 - 6.4-30.6 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 6.5-12.1 H LEU 45 - QB GLN 71 far 0 65 0 - 6.9-9.5 H LEU 62 - QB GLU 67 far 0 60 0 - 7.7-9.3 H GLN 64 - QB GLU 367 far 0 67 0 - 8.0-17.5 HE1 HIS 51 - QB GLU 367 far 0 41 0 - 8.4-23.3 HE1 HIS 51 - HB3 GLN 64 far 0 71 0 - 8.4-14.6 H LEU 93 - HB2 GLU 360 far 0 56 0 - 8.9-12.9 H GLN 64 - HB3 GLN 364 far 0 100 0 - 9.0-19.3 H LEU 93 - HB3 GLN 64 far 0 100 0 - 9.5-12.8 H LEU 93 - HB2 GLU 60 far 0 56 0 - 9.5-12.2 H GLN 64 - QB GLN 71 far 0 90 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 4.50 A increased from 3.60 A): 2 out of 9 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 3.0-4.4 4.3=100 H LEU 65 + QB GLU 67 OK 24 67 53 68 4.2-5.7 2478/2.5=45, 3.6/2331=23...(4) H LEU 65 - HB2 GLU 360 far 0 56 0 - 5.5-14.0 HE ARG 44 - QB GLU 367 far 0 68 0 - 7.1-24.9 HE ARG 44 - QB GLN 371 far 0 91 0 - 7.1-31.0 H LEU 65 - HB2 GLU 60 far 0 56 0 - 7.3-9.6 HE ARG 44 - QB GLN 71 far 0 91 0 - 8.7-11.0 H LEU 65 - QB GLN 71 far 0 90 0 - 8.9-10.2 H LEU 65 - QB GLU 367 far 0 67 0 - 9.3-16.9 Violated in 0 structures by 0.00 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 4.08 A increased from 3.84 A): 1 out of 6 assignments used, quality = 0.87: HA ALA 61 + HG3 GLN 64 OK 87 95 98 94 1.5-4.6 2329/1.8=63...(5) HB THR 56 - HG3 GLN 364 far 0 95 0 - 5.1-18.1 HA ALA 61 - HG3 GLN 364 far 0 95 0 - 6.7-16.6 HB THR 56 - HG3 GLN 64 far 0 95 0 - 6.9-10.2 HB2 SER 111 - HG3 GLN 364 far 0 99 0 - 7.5-20.8 HA ALA 55 - HG3 GLN 364 far 0 73 0 - 8.9-17.7 Violated in 3 structures by 0.06 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.3-3.4 908=100, 907/1.8=77...(10) H LEU 62 - HG3 GLN 64 far 5 99 5 - 4.1-7.3 H LEU 62 - HG3 GLN 364 far 0 99 0 - 4.9-13.7 H GLN 64 - HG3 GLN 364 far 0 100 0 - 7.3-17.5 H LEU 93 - HG3 GLN 64 far 0 99 0 - 7.8-12.3 Violated in 0 structures by 0.00 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.80 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.97: H LEU 65 + HG3 GLN 64 OK 97 100 98 100 2.1-4.7 939/1.8=87, 931/3.0=85...(6) H LEU 65 - HG3 GLN 364 far 0 100 0 - 9.2-17.4 Violated in 0 structures by 0.00 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.1-3.8 3.5=100 H PHE 50 - HG3 GLN 364 far 2 85 3 - 4.3-21.8 HZ PHE 92 - HG3 GLN 364 far 0 90 0 - 5.2-15.4 H PHE 50 - HG3 GLN 64 far 0 85 0 - 5.4-9.3 HE22 GLN 64 - HG3 GLN 364 far 0 100 0 - 5.6-19.4 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 7.5-12.3 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 2 assignments used, quality = 0.00: QE PHE 47 - HG3 GLN 64 far 0 63 0 - 5.7-8.6 QE PHE 47 - HG3 GLN 364 far 0 63 0 - 8.6-18.0 Violated in 20 structures by 3.45 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 12 assignments used, quality = 1.00: HA LEU 62 + HB3 LEU 65 OK 94 97 98 100 2.1-4.6 2368/3.1=68, 2369/3.1=65...(15) HA ARG 66 + HB3 LEU 65 OK 93 99 95 99 3.7-4.4 3.0/943=71, 3845/2364=49...(15) HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 5.2-7.2 HA LEU 84 - HB3 LEU 65 far 0 60 0 - 5.7-7.9 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 6.1-13.3 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 6.2-10.4 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 8.3-11.5 HA3 GLY 94 - HB3 LEU 365 far 0 100 0 - 8.4-21.4 HA LEU 45 - HB3 LEU 65 far 0 60 0 - 9.3-12.3 HD3 PRO 58 - HB3 LEU 365 far 0 76 0 - 9.6-15.5 HA LYS 80 - HB3 LEU 65 far 0 100 0 - 9.9-11.6 HA LEU 62 - HB3 LEU 365 far 0 97 0 - 10.0-12.8 Violated in 2 structures by 0.01 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.80 A increased from 4.27 A): 2 out of 13 assignments used, quality = 0.99: HA LEU 62 + HB2 LEU 65 OK 92 100 93 100 1.8-5.7 2368/3.1=78, 2369/3.1=70...(15) HA ARG 66 + HB2 LEU 65 OK 87 89 100 99 3.7-5.1 ~943=57, 3845/3146=50...(14) HA GLU 113 - HB2 LEU 65 far 0 92 0 - 5.5-11.7 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 5.5-8.2 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 5.7-7.8 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 6.0-13.1 HA2 GLY 94 - HB2 LEU 365 far 0 68 0 - 6.4-21.1 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 7.4-9.9 HA3 GLY 94 - HB2 LEU 365 far 0 100 0 - 8.0-21.9 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 9.1-11.1 HA ARG 66 - HB2 LEU 365 far 0 89 0 - 9.1-16.5 HA LEU 62 - HB2 LEU 365 far 0 100 0 - 9.2-14.0 HA LEU 45 - HB2 LEU 65 far 0 83 0 - 9.3-12.8 Violated in 1 structures by 0.01 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-2.6 3.1=100 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 5.0-6.3 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 6.1-8.6 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 8.0-16.2 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 8.1-9.8 HB3 LEU 65 - QD1 LEU 365 far 0 100 0 - 8.4-12.8 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 9.0-14.9 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 13 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.0-7.5 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 5.2-10.9 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 6.0-10.0 HB2 LEU 65 - QD1 LEU 365 far 0 100 0 - 7.4-13.4 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 8.1-16.0 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 8.1-10.5 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 8.2-9.4 QB ARG 46 - QD1 LEU 365 far 0 81 0 - 8.7-17.8 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 8.7-11.1 HB3 GLU 81 - QD1 LEU 365 far 0 99 0 - 9.6-17.0 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 9.7-11.8 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 9.8-13.1 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 6 assignments used, quality = 0.96: HB2 PHE 50 + QD2 LEU 65 OK 92 100 93 100 1.7-4.8 2.4/281=77, 1.8/2370=76...(12) HB2 PHE 47 + QD2 LEU 65 OK 48 89 55 98 3.4-5.5 2.4/2404=70, 3.0/2379=46...(8) HB2 PHE 50 - QD2 LEU 365 far 0 100 0 - 6.0-15.9 QD ARG 46 - QD2 LEU 65 far 0 100 0 - 6.0-9.1 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 8.3-10.9 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 9.4-11.8 Violated in 1 structures by 0.01 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.76 A increased from 4.23 A): 2 out of 8 assignments used, quality = 0.83: HB3 PHE 92 + QD2 LEU 65 OK 76 76 100 100 3.2-4.7 2.5/2402=83, 3.0/3229=71...(16) HB2 PHE 92 + QD2 LEU 65 OK 30 63 48 100 3.9-5.8 2.5/2402=83, 3.0/3229=71...(16) HD2 ARG 66 - QD2 LEU 365 far 5 92 5 - 4.8-13.8 HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 5.7-8.4 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 5.7-7.9 HB2 CYS 49 - QD2 LEU 365 far 0 99 0 - 6.1-21.5 HB3 PHE 92 - QD2 LEU 365 far 0 76 0 - 7.9-11.9 HB2 PHE 92 - QD2 LEU 365 far 0 63 0 - 8.8-12.7 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 5 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.3-4.1 2261=76, 2262/8282=56...(27) QD2 LEU 62 - QD1 LEU 365 far 5 99 5 - 3.2-7.0 QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 7.1-9.1 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 9.1-11.2 Violated in 4 structures by 0.03 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 8 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 - 4.9-7.7 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 5.6-7.5 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.7-9.1 HG LEU 65 - QD1 LEU 365 far 0 99 0 - 7.9-13.5 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 8.1-11.1 QD2 LEU 68 - QD1 LEU 365 far 0 90 0 - 9.8-14.5 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 7 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 0 92 0 - 4.8-9.2 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 5.9-8.8 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 7.6-9.5 QD1 LEU 65 - HG LEU 365 far 0 100 0 - 7.9-13.5 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 9.5-12.4 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 7 assignments used, quality = 0.95: QG1 VAL 88 + HB3 LEU 65 OK 95 96 100 100 1.3-2.8 3146/1.8=81, 8282/3.1=63...(14) QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.1-9.5 QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 7.4-9.1 QG1 VAL 88 - HB3 LEU 365 far 0 96 0 - 8.8-11.4 QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 9.7-19.1 HB3 LEU 96 - HB3 LEU 65 far 0 100 0 - 9.9-15.1 Violated in 3 structures by 0.04 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.86: QG1 VAL 88 + HB2 LEU 65 OK 86 87 100 99 1.7-3.8 2364/1.8=75, 3146=68...(11) QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 7.4-9.9 QG1 VAL 88 - HB2 LEU 365 far 0 87 0 - 8.2-12.7 HB3 LEU 96 - HB2 LEU 65 far 0 100 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.50 A increased from 5.01 A): 1 out of 5 assignments used, quality = 0.90: QD2 LEU 62 + HB2 LEU 65 OK 90 100 90 100 2.9-6.3 2261/3.1=91, 2367/1.8=89...(15) QD2 LEU 62 - HB2 LEU 365 far 7 100 8 - 5.6-9.3 QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 6.4-9.9 HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 8.8-12.7 Violated in 5 structures by 0.16 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 1 out of 5 assignments used, quality = 0.93: QD2 LEU 62 + HB3 LEU 65 OK 93 98 95 100 3.3-5.2 2261/3.1=81...(16) QD2 LEU 62 - HB3 LEU 365 far 0 98 0 - 6.0-8.1 QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 6.4-8.9 HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 9.0-12.1 Violated in 5 structures by 0.19 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 1 out of 19 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.3-2.4 2369/2.1=65, 779/2361=55...(23) HA ARG 66 - QD1 LEU 65 far 5 97 5 - 4.1-5.7 HD3 PRO 112 - QD1 LEU 65 far 4 89 5 - 4.4-6.2 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 5.1-10.1 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 5.2-8.4 HA3 GLY 94 - QD1 LEU 365 far 0 100 0 - 5.5-16.6 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 5.9-8.4 HA LEU 62 - QD1 LEU 365 far 0 99 0 - 6.1-10.5 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 6.6-7.7 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 7.3-13.0 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 7.3-10.8 HA ARG 66 - QD1 LEU 365 far 0 97 0 - 7.7-13.6 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.1-10.5 HD2 PRO 97 - QD1 LEU 365 far 0 60 0 - 8.5-15.8 HA2 GLY 110 - QD1 LEU 65 far 0 57 0 - 8.9-11.1 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 8.9-10.6 HA LEU 45 - QD1 LEU 365 far 0 68 0 - 9.3-21.1 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 9.6-11.7 HA LYS 80 - QD1 LEU 65 far 0 100 0 - 10.0-11.4 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 14 assignments used, quality = 0.92: HA LEU 62 + QD2 LEU 65 OK 92 95 98 100 1.9-4.5 2368/2.1=76, 203/937=51...(18) HA GLU 113 - QD2 LEU 365 far 0 100 0 - 5.3-10.5 HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 5.5-7.6 HA ARG 66 - QD2 LEU 65 far 0 99 0 - 5.5-6.1 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 6.0-10.6 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 6.3-8.6 HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 6.3-14.1 HA LEU 62 - QD2 LEU 365 far 0 95 0 - 6.5-11.3 HA ARG 66 - QD2 LEU 365 far 0 99 0 - 6.8-15.3 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 7.5-11.5 HA3 GLY 94 - QD2 LEU 365 far 0 99 0 - 7.9-17.0 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 9.3-11.5 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 9.4-11.9 HD2 PRO 97 - QD2 LEU 365 far 0 73 0 - 10.0-16.0 Violated in 5 structures by 0.06 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.8-3.7 2.4/281=76, 2011=70...(11) HB2 CYS 69 - QD2 LEU 65 far 0 96 0 - 6.1-7.5 HB3 PHE 50 - QD2 LEU 365 far 0 100 0 - 7.3-16.8 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 8.3-10.2 Violated in 1 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 8 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.2-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 65 far 5 95 5 - 3.9-6.6 HB3 LEU 62 - QD2 LEU 365 far 0 95 0 - 4.3-10.9 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 6.6-8.3 HB3 LEU 65 - QD2 LEU 365 far 0 78 0 - 8.5-13.5 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 8.8-16.2 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 9.0-10.9 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 9 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 68 - QD2 LEU 65 far 0 81 0 - 4.1-5.9 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 5.7-7.7 HG LEU 65 - QD2 LEU 365 far 0 96 0 - 7.2-14.4 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 7.5-11.7 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 8.0-10.3 QD2 LEU 68 - QD2 LEU 365 far 0 81 0 - 8.5-16.6 QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 9.3-16.3 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 11 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 - 4.5-7.6 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 5.5-7.7 QD1 LEU 65 - QD2 LEU 365 far 0 100 0 - 6.9-10.7 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.9-8.2 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.4-8.9 QD2 LEU 45 - QD2 LEU 365 far 0 83 0 - 8.2-20.6 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 8.9-12.9 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 9.0-15.2 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 62 - QD2 LEU 65 far 17 100 18 - 2.5-5.7 QD2 LEU 62 - QD2 LEU 365 far 2 100 3 - 2.7-8.3 QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 6.6-9.3 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 7.8-10.2 Violated in 19 structures by 0.95 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 5.50 A increased from 4.50 A): 1 out of 5 assignments used, quality = 0.96: QD2 LEU 62 + HG LEU 65 OK 96 98 98 100 3.2-6.0 8281/2.1=98, 2367/3.0=77...(12) QD2 LEU 62 - HG LEU 365 far 5 98 5 - 4.2-9.0 QD1 LEU 73 - HG LEU 65 far 0 100 0 - 6.9-10.4 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 8.9-13.2 Violated in 3 structures by 0.04 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 6.8-9.3 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 8.4-10.7 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 9.2-12.7 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 7 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 7.0-9.8 QB ARG 46 - HG LEU 65 far 0 65 0 - 8.1-10.2 QB ARG 70 - HG LEU 65 far 0 65 0 - 8.2-9.4 HB2 LEU 65 - HG LEU 365 far 0 100 0 - 8.9-16.7 QB ARG 70 - HG LEU 365 far 0 65 0 - 9.3-17.8 QB ARG 46 - HG LEU 365 far 0 65 0 - 9.7-22.8 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 = 0.94: QD1 LEU 68 + HA LEU 65 OK 94 97 100 97 1.7-3.5 2485=95, 2511/2386=27...(5) Violated in 0 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.91: HA PHE 47 + QD2 LEU 65 OK 91 100 100 91 3.2-4.6 101/2404=69, 5.6/2405=42...(5) HA3 GLY 57 - QD2 LEU 365 far 0 99 0 - 6.9-12.2 HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 9.6-12.0 Violated in 1 structures by 0.01 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 1 out of 11 assignments used, quality = 0.95: HA LEU 62 + HG LEU 65 OK 95 95 100 100 1.7-4.6 2368/2.1=97, 2369/2.1=96...(14) HA ARG 66 - HG LEU 65 poor 20 99 20 - 5.2-6.5 HA GLU 113 - HG LEU 365 far 2 100 3 - 5.7-12.9 HA GLU 113 - HG LEU 65 far 0 100 0 - 6.8-11.4 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 6.8-8.9 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 7.6-10.2 HA LEU 62 - HG LEU 365 far 0 95 0 - 7.9-14.1 HA3 GLY 94 - HG LEU 365 far 0 99 0 - 8.1-21.7 HA ARG 66 - HG LEU 365 far 0 99 0 - 8.6-16.9 HD3 PRO 58 - HG LEU 365 far 0 81 0 - 8.6-14.6 HD3 PRO 112 - HG LEU 365 far 0 96 0 - 9.1-14.8 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 6 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.6-3.1 315=97, 2405/3.1=81...(22) H GLU 67 + HB3 LEU 65 OK 88 93 95 99 4.4-5.2 954=73, 210/943=70...(9) HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 6.0-9.3 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 8.4-11.4 QE PHE 47 - HB3 LEU 365 far 0 100 0 - 8.4-16.3 H TRP 72 - HB3 LEU 65 far 0 63 0 - 8.8-10.0 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 1 assignment used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 2.3-3.6 3.9=100 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 6 assignments used, quality = 1.00: QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 1.5-3.7 315/1.8=93, 319/3.1=80...(19) H GLU 67 + HB2 LEU 65 OK 91 99 93 99 4.2-5.7 954/1.8=76, 210/4.2=74...(9) HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 6.1-10.2 QE PHE 47 - HB2 LEU 365 far 0 96 0 - 7.9-17.2 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 8.3-12.3 H GLU 67 - HB2 LEU 365 far 0 99 0 - 8.6-17.0 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 2.2-3.6 3.9=100 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 3 assignments used, quality = 0.00: HE22 GLN 59 - HA LEU 365 far 0 71 0 - 6.1-15.6 QD PHE 92 - HA LEU 65 far 0 81 0 - 7.0-8.8 QD PHE 92 - HA LEU 365 far 0 81 0 - 9.7-12.9 Violated in 20 structures by 1.92 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.5-2.3 102=74, 2404/793=71...(12) QD PHE 47 - HA LEU 365 far 0 98 0 - 9.6-19.8 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 6 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 1.8-3.4 2.2/2386=75, 315/3.0=75...(11) H GLU 67 + HA LEU 65 OK 76 83 100 92 3.7-4.4 210/3.6=63, 954/3.0=44...(9) H TRP 72 - HA LEU 65 far 0 78 0 - 7.3-8.6 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 9.0-10.8 QE PHE 47 - HA LEU 365 far 0 100 0 - 9.2-18.3 H GLU 67 - HA LEU 365 far 0 83 0 - 9.5-18.8 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 2.7-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.4-3.6 3.6=100 H ARG 66 - HA LEU 365 far 0 73 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.50 A increased from 5.34 A): 2 out of 7 assignments used, quality = 0.70: H GLN 64 + HB2 LEU 65 OK 47 99 48 99 4.2-6.7 201/930=91, 208/4.2=63...(7) H LEU 62 + HB2 LEU 65 OK 43 90 48 100 3.9-7.9 887/3.1=75, 3.7/8142=73...(14) H LEU 93 - HB2 LEU 65 far 0 100 0 - 6.3-8.0 H LEU 62 - HB2 LEU 365 far 0 90 0 - 8.9-14.1 H GLN 64 - HB2 LEU 365 far 0 99 0 - 9.0-15.8 H LEU 93 - HB2 LEU 365 far 0 100 0 - 9.5-18.1 H LEU 45 - HB2 LEU 65 far 0 71 0 - 9.5-13.0 Violated in 10 structures by 0.13 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.50 A increased from 5.31 A): 2 out of 6 assignments used, quality = 0.92: H GLN 64 + HB3 LEU 65 OK 79 99 80 99 4.5-6.2 201/933=91, 208/943=66...(7) H LEU 62 + HB3 LEU 65 OK 63 90 70 100 4.2-7.3 887/3.1=75, 4.4/2367=62...(12) H LEU 93 - HB3 LEU 65 far 0 100 0 - 6.2-7.9 H GLN 64 - HB3 LEU 365 far 0 99 0 - 8.4-14.8 H LEU 45 - HB3 LEU 65 far 0 71 0 - 9.1-12.3 H LEU 62 - HB3 LEU 365 far 0 90 0 - 9.2-13.2 Violated in 3 structures by 0.04 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 6 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 2.2-4.7 2405/2.1=98, 2397/2.1=96...(16) H GLU 67 + HG LEU 65 OK 44 83 55 97 5.0-6.9 210/4.8=58, 954/3.0=57...(7) H GLU 67 - HG LEU 365 far 0 83 0 - 8.1-16.5 QE PHE 47 - HG LEU 365 far 0 100 0 - 9.0-17.4 HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 9.4-13.1 H TRP 72 - HG LEU 65 far 0 78 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.50 A increased from 5.41 A): 2 out of 8 assignments used, quality = 0.91: H LEU 62 + HG LEU 65 OK 75 90 83 100 3.2-7.0 887/2.1=84, 2.9/2380=75...(12) H GLN 64 + HG LEU 65 OK 66 99 68 99 3.3-6.8 181/2393=85, 208/4.8=57...(7) H LEU 93 - HG LEU 65 far 17 100 18 - 5.2-7.5 H GLN 64 - HG LEU 365 far 0 99 0 - 7.7-14.8 H LEU 62 - HG LEU 365 far 0 90 0 - 8.2-13.3 HE1 HIS 51 - HG LEU 365 far 0 78 0 - 8.3-23.3 H LEU 45 - HG LEU 65 far 0 71 0 - 9.6-12.8 H LEU 93 - HG LEU 365 far 0 100 0 - 9.8-18.0 Violated in 2 structures by 0.03 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 1.5-4.1 935=89, 2400/2.1=77...(11) H LEU 65 - HG LEU 365 far 0 89 0 - 8.6-15.0 Violated in 0 structures by 0.00 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 2 out of 12 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 1.5-3.5 3230=95, 3229/2.1=43...(21) HA GLN 91 + QD1 LEU 65 OK 38 85 48 93 3.5-5.6 3.6/2401=35, 3.6/8284=35...(10) HA PRO 112 - QD1 LEU 65 far 5 98 5 - 3.5-5.0 HA GLN 91 - QD1 LEU 365 far 0 85 0 - 5.1-15.8 HA PHE 92 - QD1 LEU 365 far 0 100 0 - 6.1-12.1 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 6.8-11.9 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 7.1-9.2 HA ARG 46 - QD1 LEU 365 far 0 99 0 - 7.9-20.2 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 8.4-14.6 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 8.8-10.5 HA GLN 105 - QD1 LEU 65 far 0 92 0 - 9.1-12.1 QA GLY 121 - QD1 LEU 365 far 0 96 0 - 9.9-15.3 Violated in 1 structures by 0.00 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.80 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.92: QD PHE 92 + QD1 LEU 65 OK 92 92 100 100 2.3-4.1 2402/2.1=62, 2.5/8285=58...(21) HE22 GLN 59 - QD1 LEU 365 far 13 85 15 - 3.2-10.3 H LEU 96 - QD1 LEU 65 far 0 100 0 - 5.9-8.0 H LEU 96 - QD1 LEU 365 far 0 100 0 - 6.4-14.0 QD PHE 92 - QD1 LEU 365 far 0 92 0 - 7.0-9.1 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 7.0-9.8 Violated in 2 structures by 0.02 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 4.47 A increased from 3.76 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 2.6-4.3 284=100, 281/2.1=95...(14) QE PHE 92 + QD1 LEU 65 OK 36 76 48 100 4.0-5.9 2.2/2395=86, ~2402=53...(15) QD PHE 50 - QD1 LEU 365 far 5 100 5 - 4.9-12.1 QE PHE 92 - QD1 LEU 365 far 0 76 0 - 6.5-8.9 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 6.5-11.5 HD2 HIS 51 - QD1 LEU 365 far 0 97 0 - 7.5-17.8 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 6 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 3.3-4.3 2405/2.1=78, 315/3.1=59...(20) H GLU 67 - QD1 LEU 65 far 4 83 5 - 3.9-6.2 H GLU 67 - QD1 LEU 365 far 0 83 0 - 7.8-13.1 QE PHE 47 - QD1 LEU 365 far 0 100 0 - 8.2-13.6 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 9.1-10.7 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.4-10.6 Violated in 2 structures by 0.01 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 5.23 A increased from 4.18 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 47 + QD1 LEU 65 OK 98 98 100 100 4.3-5.2 2404/2.1=99, 2.2/2397=96...(18) HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 8.1-10.3 QD PHE 47 - QD1 LEU 365 far 0 98 0 - 9.0-14.3 Violated in 1 structures by 0.01 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 9 assignments used, quality = 0.99: H LEU 62 + QD1 LEU 65 OK 90 90 100 100 2.5-4.4 887=71, 2.9/2368=70...(22) H LEU 93 + QD1 LEU 65 OK 87 100 88 99 3.6-5.8 3.6/3230=68, 421/2401=55...(10) H GLN 64 + QD1 LEU 65 OK 43 99 45 97 2.8-5.4 201/936=65, 180/906=42...(9) H LEU 62 - QD1 LEU 365 far 0 90 0 - 6.3-9.3 H GLN 64 - QD1 LEU 365 far 0 99 0 - 6.4-11.9 H LEU 93 - QD1 LEU 365 far 0 100 0 - 7.7-13.9 HE1 HIS 51 - QD1 LEU 365 far 0 78 0 - 8.6-17.8 HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 9.4-11.9 H LEU 45 - QD1 LEU 65 far 0 71 0 - 9.8-11.2 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 1.5-3.7 936=88, 2408/2.1=68...(13) H LEU 65 - QD1 LEU 365 far 0 89 0 - 7.5-12.0 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 2 assignments used, quality = 0.99: H PHE 92 + QD1 LEU 65 OK 99 99 100 100 1.6-3.4 1170=79, 3.0/3230=74...(21) H PHE 92 - QD1 LEU 365 far 0 99 0 - 7.0-13.0 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 6 assignments used, quality = 0.34: QD PHE 92 + QD2 LEU 65 OK 34 92 38 100 3.9-5.6 2395/2.1=80, 3.7/3229=48...(17) HE22 GLN 59 - QD2 LEU 365 far 15 85 18 - 3.7-10.4 H LEU 96 - QD2 LEU 65 far 0 100 0 - 5.7-8.2 QD PHE 92 - QD2 LEU 365 far 0 92 0 - 6.9-10.0 H LEU 96 - QD2 LEU 365 far 0 100 0 - 8.4-14.3 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 8.5-11.4 Violated in 19 structures by 0.68 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.5-3.5 281=100, 2.4/2370=65...(15) HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 5.3-9.8 QD PHE 50 - QD2 LEU 365 far 0 100 0 - 5.4-13.7 QE PHE 92 - QD2 LEU 65 far 0 76 0 - 5.6-7.1 HD2 HIS 51 - QD2 LEU 365 far 0 97 0 - 6.9-19.2 QE PHE 92 - QD2 LEU 365 far 0 76 0 - 6.9-8.9 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 3 assignments used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 2.4-4.0 303=80, 2.2/2405=65...(18) HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 8.2-11.6 QD PHE 47 - QD2 LEU 365 far 0 98 0 - 9.0-16.0 Violated in 3 structures by 0.04 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 2.2-3.9 319=92, 2.2/2404=70...(20) H GLU 67 - QD2 LEU 65 far 0 83 0 - 4.8-6.1 H GLU 67 - QD2 LEU 365 far 0 83 0 - 6.0-15.2 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.2-9.5 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 8.4-10.1 QE PHE 47 - QD2 LEU 365 far 0 100 0 - 8.9-15.0 Violated in 2 structures by 0.02 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 2 out of 8 assignments used, quality = 0.97: H ALA 63 + QD2 LEU 65 OK 87 95 93 100 3.8-6.7 3.6/2369=82, 906/2.1=82...(6) H HIS 51 + QD2 LEU 65 OK 79 90 88 100 4.0-6.7 4.5/281=80, 4.5/2370=73...(7) H ALA 63 - QD2 LEU 365 far 9 95 10 - 5.0-11.7 H GLU 90 - QD2 LEU 65 far 2 99 3 - 5.9-7.5 H ALA 117 - QD2 LEU 365 far 2 85 3 - 6.0-13.0 H HIS 51 - QD2 LEU 365 far 0 90 0 - 7.2-17.2 H THR 56 - QD2 LEU 365 far 0 71 0 - 8.6-15.2 H ALA 117 - QD2 LEU 65 far 0 85 0 - 9.4-11.5 Violated in 2 structures by 0.03 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 3 out of 9 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 99 100 100 99 3.2-5.3 181/2408=81, 208/947=51...(8) H LEU 62 + QD2 LEU 65 OK 91 98 93 100 3.8-6.0 887/2.1=86, 2.9/2369=85...(18) H LEU 93 + QD2 LEU 65 OK 30 100 30 99 4.2-6.5 3.6/3229=72, 421/1171=70...(7) H GLN 64 - QD2 LEU 365 far 3 100 3 - 5.3-13.7 H LEU 62 - QD2 LEU 365 far 0 98 0 - 6.4-10.7 HE1 HIS 51 - QD2 LEU 365 far 0 60 0 - 7.0-18.6 H LEU 45 - QD2 LEU 65 far 0 87 0 - 7.8-9.3 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 8.7-11.1 H LEU 93 - QD2 LEU 365 far 0 100 0 - 9.8-14.3 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 3 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 1.7-3.5 937=88, 2400/2.1=75...(10) H LEU 65 - QD2 LEU 365 far 0 89 0 - 7.1-13.9 HE ARG 44 - QD2 LEU 65 far 0 95 0 - 9.8-11.9 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 2 assignments used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 2.4-4.4 1171=99, 2401/2.1=95...(18) H PHE 92 - QD2 LEU 365 far 0 99 0 - 8.8-14.2 Violated in 0 structures by 0.00 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLN 91 - QG ARG 366 far 4 83 5 - 3.0-14.3 QB ARG 66 - QG ARG 366 far 0 100 0 - 4.4-12.1 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 5.6-9.2 HB2 LYS 80 - QG ARG 366 far 0 92 0 - 6.4-15.5 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 6.8-9.2 HB3 PRO 109 - QG ARG 366 far 0 63 0 - 7.4-19.2 HB3 PRO 109 - QG ARG 66 far 0 63 0 - 8.6-14.1 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 6 assignments used, quality = 1.00: QG2 VAL 88 + QG ARG 66 OK 100 100 100 100 3.4-4.6 3144=98, 3145/2.1=82...(17) QG2 VAL 88 - QG ARG 366 far 0 100 0 - 5.8-10.5 QG1 VAL 119 - QG ARG 366 far 0 78 0 - 8.7-13.7 QG1 VAL 119 - QG ARG 66 far 0 78 0 - 9.5-13.4 Violated in 2 structures by 0.03 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 11 assignments used, quality = 1.00: QG1 VAL 88 + QG ARG 66 OK 100 100 100 100 3.4-4.7 3147/2.1=98, 2.1/2411=83...(19) QG1 VAL 88 - QG ARG 366 far 2 100 3 - 5.1-9.7 QD2 LEU 86 - QG ARG 366 far 0 92 0 - 6.6-14.3 QD2 LEU 118 - QG ARG 366 far 0 97 0 - 6.8-17.0 QD1 LEU 118 - QG ARG 366 far 0 65 0 - 7.9-17.7 QD2 LEU 118 - QG ARG 66 far 0 97 0 - 8.9-14.0 QD2 LEU 86 - QG ARG 66 far 0 92 0 - 9.4-10.7 QD1 LEU 118 - QG ARG 66 far 0 65 0 - 9.6-13.5 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 9.8-12.1 Violated in 4 structures by 0.02 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.50 A increased from 5.28 A): 2 out of 11 assignments used, quality = 0.93: QD1 LEU 65 + QG ARG 66 OK 87 100 88 100 4.1-6.7 946/942=81, 8282/2412=75...(10) QD1 LEU 84 + QG ARG 66 OK 43 96 65 70 4.3-6.7 2431/3.4=37, 2427/2.1=27...(4) QD1 LEU 65 - QG ARG 366 far 15 100 15 - 4.4-10.2 QD1 LEU 87 - QG ARG 66 far 10 96 10 - 5.7-8.6 QD1 LEU 87 - QG ARG 366 far 2 96 3 - 5.8-11.9 QD2 LEU 45 - QG ARG 366 far 0 78 0 - 6.1-19.8 QD2 LEU 89 - QG ARG 66 far 0 93 0 - 7.1-10.3 QD2 LEU 89 - QG ARG 366 far 0 93 0 - 7.3-13.8 QD1 LEU 84 - QG ARG 366 far 0 96 0 - 8.6-12.7 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 6 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100 HD3 ARG 66 - QG ARG 366 far 2 100 3 - 4.6-14.3 HB3 PHE 47 - QG ARG 366 far 0 99 0 - 5.6-18.6 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 6.2-8.7 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 6.8-11.9 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 9.0-9.8 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 9 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 ARG 66 - QG ARG 366 far 2 100 3 - 4.1-14.7 HB2 CYS 49 - QG ARG 366 far 2 97 3 - 3.6-21.4 HE2 LYS 80 - QG ARG 366 far 0 97 0 - 6.4-17.7 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 7.1-13.4 HA CYS 69 - QG ARG 66 far 0 73 0 - 7.3-8.1 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 7.3-11.6 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 7.5-9.9 HA CYS 69 - QG ARG 366 far 0 73 0 - 7.7-16.8 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 1 out of 14 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.8-3.4 3.4=100 HA LEU 62 - QG ARG 66 poor 20 78 25 - 4.0-7.5 HA GLU 113 - QG ARG 66 far 7 100 8 - 4.2-10.2 HA GLU 113 - QG ARG 366 lone 7 100 43 15 3.0-13.7 1289/2.5=6, 1290/2.5=5...(4) HD3 PRO 112 - QG ARG 366 far 0 100 0 - 5.6-14.5 HA LEU 62 - QG ARG 366 far 0 78 0 - 5.8-10.7 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 5.9-8.5 HA LYS 80 - QG ARG 66 far 0 95 0 - 6.1-9.2 HA ARG 66 - QG ARG 366 far 0 100 0 - 7.2-12.5 HA3 GLY 94 - QG ARG 366 far 0 92 0 - 8.2-18.0 HA LYS 80 - QG ARG 366 far 0 95 0 - 8.8-17.8 HD3 PRO 58 - QG ARG 366 far 0 96 0 - 9.0-16.7 HA2 GLY 110 - QG ARG 366 far 0 90 0 - 9.6-20.5 HA2 GLY 110 - QG ARG 66 far 0 90 0 - 9.9-14.6 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 10 assignments used, quality = 0.99: HA ALA 63 + QG ARG 66 OK 97 100 100 97 1.6-4.7 2422/2.5=70, 2319/942=66...(4) HA GLN 64 + QG ARG 66 OK 59 76 95 82 3.3-5.6 214/4.0=52, 213/942=25...(6) HA ALA 63 - QG ARG 366 far 7 100 8 - 3.1-12.6 HA GLU 114 - QG ARG 366 far 5 97 5 - 4.0-17.9 HA GLU 85 - QG ARG 66 far 0 73 0 - 6.0-8.2 HA GLU 114 - QG ARG 66 far 0 97 0 - 6.6-14.1 HA GLN 64 - QG ARG 366 far 0 76 0 - 6.8-16.0 HA GLU 85 - QG ARG 366 far 0 73 0 - 7.0-15.7 HA TYR 52 - QG ARG 366 far 0 100 0 - 9.4-18.0 HA TYR 52 - QG ARG 66 far 0 100 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 9 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-3.4 3.2=100 HG2 GLN 91 - HD3 ARG 366 far 4 83 5 - 2.6-17.2 QB ARG 66 - HD3 ARG 366 far 0 100 0 - 4.4-13.3 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 5.5-10.5 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 5.7-10.0 HB3 PRO 109 - HD3 ARG 366 far 0 63 0 - 6.2-20.8 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 7.0-19.6 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 8.9-11.7 HB3 PRO 109 - HD3 ARG 66 far 0 63 0 - 9.7-16.4 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 17 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100 QG ARG 48 - HD3 ARG 366 far 9 71 13 - 3.2-18.4 QG ARG 66 - HD3 ARG 366 far 0 100 0 - 4.6-14.3 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 5.6-11.4 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 6.7-11.5 QB ALA 95 - HD3 ARG 366 far 0 85 0 - 6.9-14.2 HG2 LYS 80 - HD3 ARG 366 far 0 60 0 - 7.0-20.7 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 7.9-10.7 HG LEU 45 - HD3 ARG 366 far 0 78 0 - 7.9-27.8 QB ALA 43 - HD3 ARG 366 far 0 90 0 - 8.3-20.8 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.2-12.1 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 9.2-12.0 HG2 LYS 80 - HD2 ARG 378 far 0 35 0 - 9.3-20.9 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 1 out of 11 assignments used, quality = 0.92: HA ALA 63 + HD3 ARG 66 OK 92 100 100 92 2.1-5.3 2422/1.8=74, 2418/2.5=42...(4) HA GLN 64 - HD3 ARG 66 poor 15 87 28 61 4.4-7.9 214/2434=36, 2418/2.5=26...(4) HA ALA 63 - HD3 ARG 366 far 5 100 5 - 5.0-15.9 HA GLU 114 - HD3 ARG 366 far 2 92 3 - 3.5-20.2 HA GLU 85 - HD3 ARG 366 far 0 60 0 - 5.7-16.2 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 6.5-9.9 HA GLU 114 - HD3 ARG 66 far 0 92 0 - 6.6-16.1 HA GLU 85 - HD3 ARG 66 far 0 60 0 - 7.0-10.3 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 8.5-13.3 HA GLN 64 - HD3 ARG 366 far 0 87 0 - 8.6-19.8 HA GLU 85 - HD2 ARG 78 far 0 35 0 - 8.8-11.3 Violated in 5 structures by 0.03 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 5.12 A increased from 4.82 A): 1 out of 11 assignments used, quality = 0.94: HA ALA 63 + HD2 ARG 66 OK 94 100 100 94 1.9-5.6 2421/1.8=74, 2319/940=48...(4) HA GLN 64 - HD2 ARG 66 far 15 87 18 - 3.7-7.7 HA ALA 63 - HD2 ARG 366 far 12 100 13 - 4.0-15.4 HA GLU 114 - HD2 ARG 366 far 2 92 3 - 5.1-20.7 HA GLU 85 - HD2 ARG 66 far 0 60 0 - 5.8-9.7 HA GLU 114 - HD2 ARG 66 far 0 92 0 - 6.1-17.0 HA GLU 85 - HD2 ARG 366 far 0 60 0 - 6.5-16.5 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 6.5-9.9 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 8.6-13.1 HA GLN 64 - HD2 ARG 366 far 0 87 0 - 8.7-18.3 HA GLU 85 - HD2 ARG 78 far 0 34 0 - 8.8-11.3 Violated in 4 structures by 0.05 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 9 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-2.9 3.2=100 HG2 GLN 91 - HD2 ARG 366 far 2 83 3 - 3.6-15.9 QB ARG 66 - HD2 ARG 366 far 0 100 0 - 4.5-14.2 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 5.5-10.2 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 5.7-10.0 HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 6.3-19.8 HB3 PRO 109 - HD2 ARG 366 far 0 63 0 - 7.3-21.1 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 7.4-11.2 HB3 PRO 109 - HD2 ARG 66 far 0 63 0 - 8.3-16.8 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 16 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 66 - HD2 ARG 366 far 2 100 3 - 4.1-14.7 QG ARG 48 - HD2 ARG 366 far 2 71 3 - 3.5-17.3 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 4.6-10.3 QB ALA 95 - HD2 ARG 366 far 0 85 0 - 6.0-13.5 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 6.7-11.5 HG2 LYS 80 - HD2 ARG 366 far 0 60 0 - 7.7-20.7 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 7.9-10.7 QB ALA 43 - HD2 ARG 366 far 0 90 0 - 8.2-19.4 HG LEU 45 - HD2 ARG 366 far 0 78 0 - 8.3-26.4 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 8.4-11.8 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 8.6-12.1 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 9.2-13.2 HG2 LYS 80 - HD2 ARG 378 far 0 34 0 - 9.3-20.9 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 6 assignments used, quality = 1.00: QG2 VAL 88 + QB ARG 66 OK 100 100 100 100 2.0-3.1 3145=84, 2.1/3147=82...(19) QG2 VAL 88 - QB ARG 366 far 0 100 0 - 6.7-9.7 QG1 VAL 119 - QB ARG 66 far 0 78 0 - 9.5-12.3 QG1 VAL 119 - QB ARG 366 far 0 78 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 11 assignments used, quality = 1.00: QG1 VAL 88 + QB ARG 66 OK 100 100 100 100 2.1-3.1 3147=100, 2.1/2425=72...(22) QD2 LEU 86 - QB ARG 366 far 0 92 0 - 5.5-13.9 QG1 VAL 88 - QB ARG 366 far 0 100 0 - 5.7-9.2 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 8.3-9.5 QD2 LEU 118 - QB ARG 366 far 0 97 0 - 8.4-17.1 QD1 LEU 118 - QB ARG 366 far 0 65 0 - 9.3-17.6 QD2 LEU 118 - QB ARG 66 far 0 97 0 - 9.3-13.1 QD1 LEU 118 - QB ARG 66 far 0 65 0 - 9.4-12.3 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 5.24 A increased from 4.41 A): 3 out of 11 assignments used, quality = 1.00: QD1 LEU 65 + QB ARG 66 OK 100 100 100 100 3.1-5.4 8282/3147=89, 946/941=84...(12) QD1 LEU 84 + QB ARG 66 OK 65 96 98 70 3.9-5.5 2431/2.5=39, ~8248=27...(4) QD1 LEU 87 + QB ARG 66 OK 35 96 68 54 4.6-7.9 3098/2448=32...(3) QD1 LEU 65 - QB ARG 366 far 7 100 8 - 5.1-10.9 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 5.9-9.1 QD2 LEU 45 - QB ARG 366 far 0 78 0 - 6.0-20.2 QD1 LEU 87 - QB ARG 366 far 0 96 0 - 6.1-12.8 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 8.2-13.2 QD1 LEU 84 - QB ARG 366 far 0 96 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-3.4 3.2=100 HD3 ARG 66 - QB ARG 366 far 2 100 3 - 4.4-13.3 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 5.5-7.4 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 6.2-11.5 HB3 PHE 47 - QB ARG 366 far 0 99 0 - 6.4-18.3 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 8.9-9.7 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 7 assignments used, quality = 1.00: QG2 VAL 88 + HA ARG 66 OK 100 100 100 100 1.5-2.4 8234=99, 3145/2.5=57...(22) QG2 VAL 88 - HA GLU 413 far 0 57 0 - 6.0-12.2 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 6.1-8.6 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.3-8.7 QG1 VAL 119 - HA GLU 413 far 0 38 0 - 7.4-14.8 QG2 VAL 88 - HA ARG 366 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 1 out of 16 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 66 OK 100 100 100 100 2.2-3.9 2.1/8234=92, 3147/2.5=83...(26) QG1 VAL 88 - HA GLU 113 far 4 58 8 - 4.1-6.3 QG1 VAL 88 - HA GLU 413 far 0 58 0 - 5.0-10.3 HB3 LEU 96 - HA GLU 413 far 0 48 0 - 5.1-19.5 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 6.5-7.9 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.7-7.3 QD2 LEU 86 - HA ARG 366 far 0 92 0 - 7.3-17.4 QD1 ILE 100 - HA GLU 413 far 0 34 0 - 7.7-16.3 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 7.9-9.1 QD2 LEU 86 - HA GLU 413 far 0 48 0 - 8.0-16.3 QG1 VAL 88 - HA ARG 366 far 0 100 0 - 8.2-12.1 HB3 LEU 96 - HA GLU 113 far 0 48 0 - 8.7-13.7 QD1 LEU 118 - HA GLU 413 far 0 31 0 - 8.8-16.6 QG2 ILE 100 - HA GLU 413 far 0 57 0 - 9.4-17.9 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 9.7-11.8 Violated in 1 structures by 0.02 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 4.74 A increased from 3.99 A): 3 out of 17 assignments used, quality = 0.94: QD1 LEU 84 + HA ARG 66 OK 80 96 100 84 3.3-4.8 3002/2546=46...(7) QD1 LEU 87 + HA ARG 66 OK 59 96 83 75 3.6-7.0 8273=31, 2560/2541=19...(11) QD1 LEU 65 + HA ARG 66 OK 30 100 30 100 4.1-5.7 946/3.0=75, 8282/2430=67...(13) QD2 LEU 89 - HA GLU 413 far 4 49 8 - 4.7-13.8 QD1 LEU 65 - HA GLU 113 far 3 58 5 - 5.2-8.4 QD1 LEU 65 - HA GLU 413 far 1 58 3 - 5.1-10.1 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 5.6-7.0 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 7.4-9.8 QD2 LEU 45 - HA ARG 366 far 0 78 0 - 7.6-24.2 QD1 LEU 65 - HA ARG 366 far 0 100 0 - 7.7-13.6 QD1 LEU 87 - HA GLU 413 far 0 51 0 - 7.8-14.0 QD1 LEU 87 - HA ARG 366 far 0 96 0 - 8.6-16.0 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 8.6-13.2 QD1 LEU 84 - HA GLU 413 far 0 51 0 - 8.8-16.7 QD1 LEU 84 - HA GLU 113 far 0 51 0 - 9.2-12.5 QD2 LEU 45 - HA GLU 413 far 0 38 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 1 out of 7 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.8-2.7 4.0=100 QE PHE 47 - QG ARG 66 poor 20 87 25 92 5.1-6.5 316/3144=59...(7) QE PHE 47 - QG ARG 366 far 9 87 10 - 3.2-13.1 HH2 TRP 72 - QG ARG 366 far 2 97 3 - 5.6-16.9 H GLU 67 - QG ARG 366 far 0 100 0 - 6.8-14.3 HZ2 TRP 72 - QG ARG 366 far 0 78 0 - 7.3-18.7 HH2 TRP 72 - QG ARG 66 far 0 97 0 - 9.7-11.1 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 2 assignments used, quality = 0.00: HE22 GLN 64 - HD3 ARG 66 far 0 89 0 - 7.3-12.5 HE22 GLN 64 - HD3 ARG 366 far 0 89 0 - 7.7-20.1 Violated in 20 structures by 4.76 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 5 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 2.4-5.4 952/3.2=91, 949/1.8=89...(9) HH2 TRP 72 - HD3 ARG 366 far 7 100 8 - 4.9-20.0 QE PHE 47 - HD3 ARG 366 far 6 63 10 - 1.9-16.0 QE PHE 47 - HD3 ARG 66 far 0 63 0 - 7.0-8.9 H GLU 67 - HD3 ARG 366 far 0 98 0 - 8.1-17.5 Violated in 1 structures by 0.03 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 - HD2 ARG 66 far 0 89 0 - 7.6-11.9 HE22 GLN 64 - HD2 ARG 366 far 0 89 0 - 8.0-19.9 Violated in 20 structures by 5.10 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 7 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 1.2-5.3 952/3.2=93, 949=89...(13) QE PHE 47 - HD2 ARG 366 far 8 76 10 - 3.2-14.7 HH2 TRP 72 - HD2 ARG 366 far 5 99 5 - 5.0-18.6 QE PHE 47 - HD2 ARG 66 far 4 76 5 - 5.8-8.5 HZ2 TRP 72 - HD2 ARG 366 far 0 65 0 - 6.7-20.3 H GLU 67 - HD2 ARG 366 far 0 100 0 - 7.7-15.9 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 8.8-11.3 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 7 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 2.7-3.6 3.9=100 QE PHE 47 - QB ARG 366 far 6 76 8 - 3.8-12.9 QE PHE 47 - QB ARG 66 far 0 76 0 - 4.6-5.7 HH2 TRP 72 - QB ARG 366 far 0 99 0 - 5.2-17.5 HZ2 TRP 72 - QB ARG 366 far 0 65 0 - 6.7-18.7 H GLU 67 - QB ARG 366 far 0 100 0 - 6.9-13.3 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 8.6-10.2 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 13 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.4-3.5 3.6=100 QE PHE 47 + HA ARG 66 OK 72 76 100 95 3.4-4.6 316/8234=53, 311/2541=33...(12) H GLU 67 - HA GLU 413 far 9 57 15 - 4.4-17.1 QE PHE 47 - HA ARG 366 far 0 76 0 - 6.2-16.4 QE PHE 47 - HA GLU 413 far 0 37 0 - 6.3-12.5 H GLU 67 - HA GLU 113 far 0 57 0 - 6.8-13.1 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 7.6-9.1 HH2 TRP 72 - HA ARG 366 far 0 99 0 - 7.8-21.8 QE PHE 47 - HA GLU 113 far 0 37 0 - 8.5-11.9 HZ2 TRP 72 - HA ARG 366 far 0 65 0 - 9.0-23.2 HH2 TRP 72 - HA GLU 413 far 0 56 0 - 9.1-17.8 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 9.2-10.7 H GLU 67 - HA ARG 366 far 0 100 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 5.34 A increased from 4.75 A): 1 out of 5 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.5-5.2 941/3.2=98, 942/2.5=98...(11) H GLU 81 - HD2 ARG 78 far 2 39 5 - 5.5-8.9 H GLU 81 - HD3 ARG 366 far 0 65 0 - 7.3-21.7 H ARG 66 - HD3 ARG 366 far 0 100 0 - 7.4-15.3 H GLU 81 - HD3 ARG 66 far 0 65 0 - 7.5-11.7 Violated in 1 structures by 0.02 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 3 assignments used, quality = 0.00: H VAL 88 - HD3 ARG 366 far 0 57 0 - 6.0-14.9 H VAL 88 - HD3 ARG 66 far 0 57 0 - 7.4-10.3 H VAL 88 - HD2 ARG 78 far 0 34 0 - 9.4-11.2 Violated in 20 structures by 3.56 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 5 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 2.5-4.8 941/3.2=92, 942/2.5=91...(10) H GLU 81 - HD2 ARG 78 far 1 46 3 - 5.5-8.9 H ARG 66 - HD2 ARG 366 far 0 97 0 - 6.9-13.7 H GLU 81 - HD2 ARG 66 far 0 78 0 - 7.2-11.2 H GLU 81 - HD2 ARG 366 far 0 78 0 - 7.3-21.5 Violated in 1 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 4 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.7-3.8 4.3=100 H ARG 66 - QG ARG 366 far 0 97 0 - 5.9-12.2 H GLU 81 - QG ARG 366 far 0 78 0 - 6.9-17.3 H GLU 81 - QG ARG 66 far 0 78 0 - 7.6-10.2 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 5 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.7-2.8 3.0=100 H ARG 66 - HA GLU 413 far 0 53 0 - 4.8-14.9 H ARG 66 - HA GLU 113 far 0 53 0 - 5.5-10.5 H GLU 81 - HA ARG 66 far 0 78 0 - 8.3-9.2 H ARG 66 - HA ARG 366 far 0 97 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.35 A increased from 4.09 A): 2 out of 9 assignments used, quality = 0.81: H LEU 68 + HA ARG 66 OK 64 99 70 93 4.1-5.3 963/3.6=67, 973/4.7=50...(7) H ALA 116 + HA GLU 113 OK 48 48 100 99 3.3-4.2 2.9/1623=72, 544/3.0=51...(12) H LEU 89 - HA ARG 66 far 2 95 3 - 4.8-6.8 H LEU 68 - HA GLU 413 far 0 55 0 - 5.4-18.1 H GLN 101 - HA GLU 413 far 0 35 0 - 7.1-21.9 H LEU 89 - HA GLU 113 far 0 50 0 - 7.5-8.8 H LEU 89 - HA GLU 413 far 0 50 0 - 8.0-13.5 H LEU 68 - HA GLU 113 far 0 55 0 - 8.8-14.9 H ALA 116 - HA GLU 413 far 0 48 0 - 8.9-14.5 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 4 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.0-2.7 3.3=100 H GLU 81 - QB ARG 66 far 0 78 0 - 6.5-8.7 H ARG 66 - QB ARG 366 far 0 97 0 - 6.8-11.5 H GLU 81 - QB ARG 366 far 0 78 0 - 7.5-17.3 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 5.50 A increased from 4.88 A): 1 out of 2 assignments used, quality = 0.47: H VAL 88 + QB ARG 66 OK 47 57 83 99 5.1-6.2 4.0/3147=89, 4.0/2425=83...(5) H VAL 88 - QB ARG 366 far 0 57 0 - 6.7-12.8 Violated in 17 structures by 0.37 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 114 - HG3 GLU 367 far 0 92 0 - 6.7-26.1 HB2 PRO 58 - HG3 GLU 367 far 0 87 0 - 8.3-21.4 HG2 GLU 85 - HG3 GLU 367 far 0 92 0 - 8.7-21.4 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 10 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 59 - HG3 GLU 367 far 2 96 3 - 3.3-14.7 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 3.8-6.3 QB GLU 114 - HG3 GLU 367 far 0 99 0 - 4.1-22.7 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 4.9-6.6 HB2 PRO 112 - HG3 GLU 367 far 0 73 0 - 7.3-18.0 HB2 GLU 60 - HG3 GLU 367 far 0 100 0 - 8.9-20.7 QB GLU 85 - HG3 GLU 367 far 0 100 0 - 9.2-21.0 HG2 PRO 109 - HG3 GLU 367 far 0 90 0 - 9.4-26.3 QB GLN 59 - HG3 GLU 67 far 0 96 0 - 9.8-13.8 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 5 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.1-4.3 2457/1.8=82, 281/268=61...(9) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 7.7-9.8 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 8.5-11.5 QG2 VAL 119 - HG3 GLU 367 far 0 99 0 - 9.1-19.7 Violated in 0 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.96: HG2 GLN 71 + HG3 GLU 67 OK 96 99 98 99 2.6-4.8 3.5/270=69, 3.5/268=66...(7) HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 6.4-8.6 HA ARG 44 - HG3 GLU 367 far 0 81 0 - 8.1-27.4 HB3 ASP 120 - HG3 GLU 367 far 0 99 0 - 8.4-26.9 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 9.2-11.7 Violated in 1 structures by 0.04 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.96 A increased from 4.41 A): 1 out of 8 assignments used, quality = 0.98: HA GLN 64 + HG3 GLU 67 OK 98 100 100 98 3.9-5.1 2454/1.8=91, 214/2468=50...(4) HD2 PRO 112 - HG3 GLU 367 far 0 93 0 - 6.4-21.1 HA ALA 63 - HG3 GLU 67 far 0 87 0 - 6.6-8.9 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 8.4-10.9 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 9.4-12.1 HA PHE 50 - HG3 GLU 367 far 0 78 0 - 9.4-25.9 HD2 PRO 58 - HG3 GLU 367 far 0 63 0 - 9.6-22.8 HA ALA 63 - HG3 GLU 367 far 0 87 0 - 9.6-20.2 Violated in 4 structures by 0.02 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 7 assignments used, quality = 0.94: HA GLN 64 + HG2 GLU 67 OK 94 100 100 94 2.3-4.3 2453/1.8=62, 214/950=45...(6) HA ALA 63 - HG2 GLU 67 far 0 76 0 - 5.9-7.9 HD2 PRO 112 - HG2 GLU 367 far 0 98 0 - 7.7-20.1 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 7.8-11.3 HA PHE 50 - HG2 GLU 367 far 0 89 0 - 8.1-24.7 HA ALA 63 - HG2 GLU 367 far 0 76 0 - 9.1-19.1 HA ARG 74 - HG2 GLU 67 far 0 99 0 - 9.7-10.8 Violated in 1 structures by 0.02 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 5.04 A increased from 4.25 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + HG2 GLU 67 OK 99 99 100 100 3.8-4.9 2452/1.8=90, 3.5/2473=77...(10) HG2 GLN 64 - HG2 GLU 67 far 5 93 5 - 5.0-7.3 HB3 ASP 120 - HG2 GLU 367 far 0 99 0 - 8.2-25.7 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 9.0-11.2 HA ARG 44 - HG2 GLU 367 far 0 81 0 - 9.0-26.7 Violated in 0 structures by 0.00 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 5.50 A increased from 4.63 A): 2 out of 6 assignments used, quality = 0.92: QG ARG 66 + HG2 GLU 67 OK 89 89 100 100 4.1-5.6 2462/2.5=99, 4.0/950=85...(5) QB ALA 63 + HG2 GLU 67 OK 26 71 48 78 5.0-6.8 4.8/2454=66, 934/2478=35 QB ALA 63 - HG2 GLU 367 far 0 71 0 - 7.0-16.6 QG ARG 74 - HG2 GLU 67 far 0 96 0 - 9.2-10.1 QG ARG 66 - HG2 GLU 367 far 0 89 0 - 9.2-17.3 Violated in 0 structures by 0.00 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 1.7-3.5 2451/1.8=78, 2.1/2458=68...(9) HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.3-8.9 QG2 VAL 119 - HG2 GLU 367 far 0 99 0 - 7.9-18.9 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 8.1-10.9 HG LEU 65 - HG2 GLU 367 far 0 100 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 99 2.7-4.4 2.1/2457=86, ~2451=65...(6) QD1 LEU 68 - HG2 GLU 367 far 0 93 0 - 8.8-20.8 Violated in 0 structures by 0.00 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.50 A increased from 5.00 A): 1 out of 6 assignments used, quality = 0.84: QG ARG 66 + HG3 GLU 67 OK 84 89 95 100 4.3-6.0 2462/2.5=99, 4.0/2468=76...(5) QB ALA 63 - HG3 GLU 67 far 5 71 8 - 5.6-7.7 QB ALA 63 - HG3 GLU 367 far 0 71 0 - 7.7-17.7 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 7.8-10.4 QG ARG 66 - HG3 GLU 367 far 0 89 0 - 9.0-18.0 Violated in 10 structures by 0.15 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 19 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 67 76 100 88 2.2-3.0 3.0=64, 1765/2465=19...(12) HG3 GLU 60 - HB2 GLU 360 far 2 76 3 - 2.7-12.1 HB2 PRO 58 - HB2 GLU 360 far 0 82 0 - 3.3-12.9 HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 3.4-5.6 HG3 GLU 60 - HB3 GLN 364 far 0 48 0 - 5.2-18.1 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 5.6-8.7 HG2 GLU 114 - QB GLU 367 far 0 92 0 - 5.6-21.1 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 5.9-7.6 HG2 GLU 85 - QB GLU 367 far 0 92 0 - 6.3-18.4 HB2 PRO 58 - QB GLU 367 far 0 87 0 - 6.6-16.8 HB2 PRO 58 - HB3 GLN 364 far 0 53 0 - 7.0-16.9 HG2 GLU 67 - HB2 GLU 360 far 0 98 0 - 7.1-19.2 HG2 GLU 114 - HB3 GLN 364 far 0 57 0 - 7.2-24.8 HG3 GLU 60 - QB GLU 367 far 0 81 0 - 8.2-17.9 HG2 GLU 85 - QB GLU 67 far 0 92 0 - 9.4-11.6 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 9.4-12.0 HG2 GLU 114 - HB2 GLU 360 far 0 87 0 - 9.5-21.9 HG2 GLU 85 - HB3 GLN 364 far 0 57 0 - 9.9-18.9 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 28 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100 HG2 PRO 58 - HB2 GLU 360 far 12 97 13 - 2.9-14.2 HB2 GLN 64 - HB2 GLU 360 far 0 66 0 - 4.4-16.2 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.4-6.2 HG3 GLU 114 - QB GLU 367 far 0 96 0 - 4.5-22.0 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 4.9-14.2 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 4.9-6.6 HG3 GLU 114 - HB3 GLN 364 far 0 61 0 - 5.5-23.9 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 5.5-9.1 HG3 GLU 85 - QB GLU 367 far 0 100 0 - 5.5-19.7 HG2 PRO 58 - HB3 GLN 364 far 0 68 0 - 6.1-17.9 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 6.2-8.5 QG GLU 54 - HB2 GLU 360 far 0 96 0 - 6.5-12.8 HG2 PRO 58 - QB GLU 367 far 0 100 0 - 6.8-18.2 HB2 LEU 89 - QB GLU 367 far 0 99 0 - 7.6-19.0 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 7.7-11.1 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 8.3-12.4 HB VAL 119 - HB3 GLN 364 far 0 61 0 - 8.4-21.3 HB2 GLN 64 - QB GLU 367 far 0 71 0 - 8.8-19.1 HG3 GLU 67 - HB2 GLU 360 far 0 97 0 - 8.9-20.7 HG2 PRO 97 - HB2 GLU 360 far 0 64 0 - 8.9-13.4 HG3 GLU 114 - HB2 GLU 360 far 0 91 0 - 9.1-20.6 HB2 LEU 89 - HB2 GLU 360 far 0 95 0 - 9.4-18.2 HG3 GLU 85 - HB3 GLN 364 far 0 68 0 - 9.5-20.1 QG GLU 54 - HB3 GLN 364 far 0 66 0 - 9.5-19.3 HG3 GLU 85 - QB GLU 67 far 0 100 0 - 9.7-12.7 HG2 PRO 97 - HB2 GLU 60 far 0 64 0 - 9.8-14.2 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 17 assignments used, quality = 0.80: QG ARG 66 + QB GLU 67 OK 80 89 100 90 2.6-3.5 4.0/951=51, 2459/2.5=28...(10) QB ALA 63 - QB GLU 67 poor 14 71 20 - 3.5-5.4 QB ALA 63 - HB2 GLU 360 far 3 66 5 - 3.1-12.2 QB ALA 63 - HB3 GLN 64 far 1 41 3 - 4.2-5.2 QB ALA 63 - HB2 GLU 60 far 0 66 0 - 4.5-6.4 QB ALA 63 - QB GLU 367 far 0 71 0 - 5.0-14.2 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.2-7.4 QB ALA 63 - HB3 GLN 364 far 0 41 0 - 6.0-15.8 QG ARG 66 - HB2 GLU 360 far 0 84 0 - 6.4-15.2 QG ARG 66 - QB GLU 367 far 0 89 0 - 6.9-14.3 QG ARG 66 - HB3 GLN 364 far 0 54 0 - 7.3-17.1 QG ARG 74 - QB GLU 67 far 0 96 0 - 7.9-9.2 HG12 ILE 100 - HB2 GLU 360 far 0 97 0 - 8.2-12.2 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.6-12.3 HG12 ILE 100 - HB2 GLU 60 far 0 97 0 - 9.1-13.3 HB3 LEU 122 - HB2 GLU 360 far 0 97 0 - 9.6-19.1 Violated in 2 structures by 0.03 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.57 A increased from 4.06 A): 2 out of 19 assignments used, quality = 0.98: QD2 LEU 68 + QB GLU 67 OK 96 99 98 100 3.7-5.1 970/4.0=63, 2457/2.5=62...(10) QD2 LEU 68 + HB3 GLN 64 OK 45 66 100 69 3.0-4.8 2.1/2464=40, ~2497=31, ~2499=26 HG LEU 65 - HB3 GLN 64 far 7 68 10 - 3.3-7.5 QG2 VAL 119 - HB2 GLU 360 lone 1 95 48 2 2.3-11.1 1759/8118=1 HG LEU 65 - HB2 GLU 360 far 0 98 0 - 5.6-14.7 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 6.0-9.1 HG LEU 65 - QB GLU 67 far 0 100 0 - 6.0-8.3 QG2 VAL 119 - HB3 GLN 364 far 0 65 0 - 7.2-16.9 QD2 LEU 68 - HB2 GLU 360 far 0 96 0 - 7.3-17.3 HG LEU 65 - QB GLU 367 far 0 100 0 - 7.3-15.7 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 7.3-11.9 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 7.3-10.2 QD2 LEU 68 - QB GLU 367 far 0 99 0 - 7.7-19.3 QG2 VAL 119 - QB GLU 367 far 0 99 0 - 7.8-16.1 QD2 LEU 87 - QB GLU 367 far 0 71 0 - 8.0-15.8 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 9.0-11.8 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 9.3-12.3 HG LEU 65 - HB3 GLN 364 far 0 68 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 7 assignments used, quality = 0.85: QD1 LEU 68 + HB3 GLN 64 OK 61 67 100 91 1.7-3.5 279/276=43, 2513/3.6=41...(6) QD1 LEU 68 + QB GLU 67 OK 60 100 63 97 4.1-5.6 971/4.0=57, 2.1/2463=45...(9) QD1 LEU 68 - HB2 GLU 360 far 0 97 0 - 5.5-15.0 QD1 LEU 68 - QB GLU 367 far 0 100 0 - 6.6-17.4 QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 7.3-10.0 QD1 LEU 68 - HB3 GLN 364 far 0 67 0 - 9.1-19.7 Violated in 0 structures by 0.00 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 19 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 99 1.5-3.9 2233/1.8=69, 2229/3.0=58...(15) QG2 THR 56 - HB2 GLU 360 far 2 90 3 - 3.5-9.7 QG2 THR 56 - HB3 GLN 364 far 1 60 3 - 4.1-15.6 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 5.0-18.2 HB3 LEU 62 - QB GLU 367 far 0 87 0 - 5.3-13.9 HB3 LEU 62 - HB2 GLU 360 far 0 82 0 - 5.5-13.6 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 6.1-9.0 QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.5-8.7 HB3 LEU 62 - HB3 GLN 364 far 0 53 0 - 6.6-14.8 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 6.8-9.9 HG3 GLN 91 - HB3 GLN 364 far 0 54 0 - 7.4-21.2 QG2 THR 56 - QB GLU 367 far 0 95 0 - 7.5-15.8 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 7.6-11.0 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 7.7-9.2 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 7.8-9.7 QG2 THR 56 - QB GLU 67 far 0 95 0 - 9.0-11.6 HG3 GLN 91 - HB2 GLU 360 far 0 84 0 - 9.5-16.2 HG3 GLN 91 - HB2 GLU 60 far 0 84 0 - 10.0-14.3 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 25 assignments used, quality = 0.89: HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.5 3.0=100 HA GLN 64 + QB GLU 67 OK 65 100 88 74 2.1-4.0 2454/2.5=35, 214/951=29...(6) HA TYR 52 - HB2 GLU 60 far 7 71 10 - 3.5-7.9 HA ALA 63 - QB GLU 67 far 4 76 5 - 3.5-5.8 HA GLN 64 - HB2 GLU 360 far 0 97 0 - 4.0-16.7 HA TYR 52 - HB2 GLU 360 far 0 71 0 - 4.0-11.9 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 4.3-7.9 HD2 PRO 112 - QB GLU 367 far 0 98 0 - 5.1-17.0 HA ALA 63 - HB2 GLU 360 far 0 71 0 - 5.4-15.0 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.2-6.6 HA ALA 63 - QB GLU 367 far 0 76 0 - 6.4-16.0 HA PHE 50 - HB3 GLN 364 far 0 54 0 - 6.7-23.0 HA PHE 50 - QB GLU 367 far 0 89 0 - 6.7-21.3 HA PHE 50 - HB2 GLU 360 far 0 84 0 - 6.9-16.4 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 7.1-9.7 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.5-9.4 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 7.7-12.2 HA ALA 63 - HB3 GLN 364 far 0 44 0 - 7.7-18.4 HD2 PRO 112 - QB GLU 67 far 0 98 0 - 8.1-12.3 HA ARG 74 - QB GLU 67 far 0 99 0 - 8.1-9.5 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 8.3-10.7 HD2 PRO 112 - HB3 GLN 364 far 0 64 0 - 8.4-18.8 HA PHE 50 - QB GLU 67 far 0 89 0 - 8.4-12.4 HD2 PRO 112 - HB2 GLU 360 far 0 94 0 - 9.3-17.9 HA TYR 52 - HB3 GLN 364 far 0 44 0 - 10.0-19.5 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 = 1.00: HE22 GLN 71 + HG3 GLU 67 OK 100 100 100 100 3.1-4.3 268=100, 1.7/270=96...(8) Violated in 0 structures by 0.00 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.36 A increased from 4.10 A): 1 out of 5 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.5-4.4 951/2.5=94, 950/1.8=92...(11) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 7.0-8.4 QE PHE 47 - HG3 GLU 367 far 0 81 0 - 8.0-20.3 HH2 TRP 72 - HG3 GLU 367 far 0 99 0 - 9.3-25.1 HZ2 TRP 72 - HG3 GLU 367 far 0 71 0 - 9.9-27.0 Violated in 3 structures by 0.01 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 1.8-3.7 270=100, 1.7/268=84...(8) H LEU 118 - HG3 GLU 367 far 0 65 0 - 7.8-25.6 H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.74 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLU 67 OK 100 100 100 100 3.3-4.9 268/1.8=93, 1.7/2473=93...(8) Violated in 2 structures by 0.01 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 2.5-3.6 950=99, 951/2.5=86...(10) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.2-7.3 QE PHE 47 - HG2 GLU 367 far 0 65 0 - 7.7-19.7 HH2 TRP 72 - HG2 GLU 367 far 0 100 0 - 9.6-24.7 Violated in 0 structures by 0.00 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 71 + HG2 GLU 67 OK 100 100 100 100 2.1-4.0 270/1.8=82, 1.7/2471=58...(8) H ALA 43 - HG2 GLU 67 far 0 99 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 8 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.8-2.9 3.0=100 H GLU 67 - HA GLU 360 far 0 88 0 - 5.5-15.9 QE PHE 47 - HA GLU 367 far 0 65 0 - 5.8-18.5 HH2 TRP 72 - HA GLU 367 far 0 100 0 - 6.4-22.9 QE PHE 47 - HA GLU 67 far 0 65 0 - 6.5-7.5 H GLU 67 - HA GLU 60 far 0 88 0 - 7.6-10.4 QE PHE 47 - HA GLU 360 far 0 54 0 - 8.4-14.2 QE PHE 47 - HA GLU 60 far 0 54 0 - 9.6-11.7 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 2 assignments used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.4-4.0 973/2.5=96, 3.6/191=83...(5) H ALA 116 - HG3 GLU 367 far 2 92 3 - 5.5-22.1 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 2 assignments used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 1.6-2.8 217/950=78, 973/2.5=77...(6) H ALA 116 - HG2 GLU 367 far 0 65 0 - 6.7-21.0 Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.50 A increased from 5.25 A): 1 out of 2 assignments used, quality = 0.75: H LEU 65 + HG2 GLU 67 OK 75 90 98 85 4.9-5.9 3.6/2454=81, 2348/2.5=16 HE ARG 44 - HG2 GLU 367 far 0 96 0 - 9.8-29.8 Violated in 5 structures by 0.05 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 12 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.3 951=100, 950/2.5=47...(13) QE PHE 47 - QB GLU 367 far 0 92 0 - 4.9-16.1 H GLU 67 - HB3 GLN 64 far 0 67 0 - 5.0-5.8 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.3-7.2 HH2 TRP 72 - QB GLU 367 far 0 93 0 - 6.4-20.1 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 6.5-7.9 HZ2 TRP 72 - QB GLU 367 far 0 85 0 - 7.3-21.8 H GLU 67 - HB2 GLU 360 far 0 97 0 - 7.5-17.3 QE PHE 47 - HB3 GLN 364 far 0 57 0 - 9.0-19.2 QE PHE 47 - HB2 GLU 360 far 0 87 0 - 9.6-16.1 H ILE 100 - HB2 GLU 360 far 0 73 0 - 9.8-14.5 H GLU 67 - HB3 GLN 364 far 0 67 0 - 10.0-21.1 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.89 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.88: H GLN 71 + HA GLU 67 OK 88 89 100 99 3.8-4.8 220=79, 222/196=59...(7) H TYR 52 - HA GLU 360 far 7 49 15 - 1.1-12.8 H ARG 74 - HA GLU 67 far 0 71 0 - 7.4-8.3 H TYR 52 - HA GLU 60 far 0 49 0 - 7.5-10.2 Violated in 0 structures by 0.00 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 2 78 3 - 4.8-5.9 H ARG 74 - QB GLU 67 far 0 83 0 - 8.5-9.4 H GLN 71 - HB3 GLN 64 far 0 46 0 - 9.0-10.2 Violated in 20 structures by 1.09 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.84 A increased from 3.41 A): 1 out of 9 assignments used, quality = 0.68: HB2 PHE 47 + QD2 LEU 68 OK 68 68 100 100 2.6-3.7 2.4/2530=51, 3.0/2487=50...(14) QD ARG 46 - QD2 LEU 68 far 7 99 8 - 2.1-6.1 HB2 PHE 50 - QD2 LEU 68 far 0 96 0 - 4.8-7.8 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 5.5-7.5 QD ARG 46 - QD2 LEU 368 far 0 99 0 - 7.7-26.2 HB2 PHE 50 - QD2 LEU 368 far 0 96 0 - 9.1-20.8 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 9.2-10.3 QD ARG 124 - QD2 LEU 368 far 0 68 0 - 9.5-26.4 HD2 ARG 70 - QD2 LEU 368 far 0 85 0 - 9.9-24.0 Violated in 0 structures by 0.00 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.99: HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 100 1.8-3.8 2.4/2511=67, 3.0/2486=61...(12) HB2 PHE 50 + QD1 LEU 68 OK 49 100 50 97 2.6-5.2 2.4/279=66, 1.8/2009=55...(6) QD ARG 46 - QD1 LEU 68 far 2 98 3 - 2.0-6.6 HB2 PHE 50 - QD1 LEU 368 far 0 100 0 - 8.0-18.8 QD ARG 46 - QD1 LEU 368 far 0 98 0 - 9.1-24.4 HA LEU 73 - QD1 LEU 68 far 0 63 0 - 9.9-11.1 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 7 assignments used, quality = 0.94: HA LEU 65 + QD1 LEU 68 OK 94 97 100 97 1.7-3.5 2378=94, 102/306=32...(5) HA GLN 59 - QD1 LEU 368 far 0 63 0 - 4.8-11.5 HA ALA 116 - QD1 LEU 368 far 0 100 0 - 6.9-15.4 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 8.6-11.1 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 8.7-10.1 HA ALA 115 - QD1 LEU 368 far 0 98 0 - 9.2-18.2 QD PRO 38 - QD1 LEU 68 far 0 100 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 100 1.6-2.4 1975=86, 2487/2.1=53...(10) HA3 GLY 57 - QD1 LEU 368 far 0 100 0 - 5.7-14.9 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 4 assignments used, quality = 0.99: HA PHE 47 + QD2 LEU 68 OK 99 100 100 100 2.6-4.5 1975/2.1=79, 3.0/2483=69...(9) HA3 GLY 57 - QD2 LEU 368 far 0 97 0 - 7.2-17.4 HA PRO 109 - QD2 LEU 368 far 0 63 0 - 9.3-23.6 HA PRO 126 - QD2 LEU 368 far 0 100 0 - 9.6-32.0 Violated in 5 structures by 0.03 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.88: HG2 GLN 71 + HA LEU 68 OK 88 99 100 89 1.9-3.5 271/2516=61, 2507/809=59...(4) HG2 GLN 64 - HA LEU 68 far 0 96 0 - 6.0-9.4 HA ARG 44 - HA LEU 68 far 0 85 0 - 6.3-8.1 QB PRO 40 - HA LEU 68 far 0 78 0 - 8.0-9.2 HB3 ASP 120 - HA LEU 368 far 0 100 0 - 9.9-27.1 Violated in 0 structures by 0.00 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 2.0-3.2 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 4.9-7.7 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 2.0-2.9 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 2 assignments used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 PRO 58 - HB3 LEU 368 far 0 73 0 - 10.0-19.1 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 4 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB3 LEU 368 far 0 76 0 - 7.5-20.3 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 8.8-11.9 HB2 GLU 113 - HB3 LEU 68 far 0 76 0 - 9.7-18.3 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 QB ALA 117 - HB2 LEU 368 far 0 100 0 - 6.1-18.9 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 7.0-9.7 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 7.3-9.7 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 8 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 5.5-7.8 QB ALA 117 - HA LEU 368 far 0 100 0 - 5.9-21.3 QB ALA 63 - HA LEU 68 far 0 65 0 - 7.4-9.2 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 8.6-10.1 QB ALA 63 - HA LEU 368 far 0 65 0 - 9.0-17.9 HB2 ARG 44 - HA LEU 368 far 0 83 0 - 9.1-31.4 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 6 assignments used, quality = 0.89: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 3.1-4.8 2.4/2511=92, 3.0/2486=86...(12) HB2 CYS 49 - QD1 LEU 68 far 5 60 8 - 3.6-7.2 HD3 ARG 66 - QD1 LEU 368 far 2 93 3 - 4.5-18.0 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 6.5-8.9 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 6.7-8.5 HB2 CYS 49 - QD1 LEU 368 far 0 60 0 - 7.0-24.1 Violated in 0 structures by 0.00 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 5.05 A increased from 4.76 A): 2 out of 6 assignments used, quality = 0.92: HG2 GLN 64 + QD1 LEU 68 OK 90 99 100 90 2.1-5.3 907/2513=57, 1.8/2499=55...(5) HG2 GLN 71 + QD1 LEU 68 OK 21 95 23 98 5.3-6.6 2507/2.1=71, 2488/4.0=64...(5) HA ARG 44 - QD1 LEU 68 far 16 93 18 - 5.5-6.9 HB3 ASP 120 - QD1 LEU 368 far 0 100 0 - 6.1-19.7 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 8.7-10.1 HG2 GLN 64 - QD1 LEU 368 far 0 99 0 - 9.3-17.4 Violated in 0 structures by 0.00 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 3.0-4.4 2009=100, 2.4/279=88...(5) HB2 CYS 69 - QD1 LEU 68 far 0 95 0 - 6.0-7.3 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 8.3-9.8 HB3 PHE 50 - QD1 LEU 368 far 0 100 0 - 9.2-19.6 Violated in 0 structures by 0.00 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 5.08 A increased from 4.78 A): 2 out of 7 assignments used, quality = 0.90: HG3 GLN 64 + QD1 LEU 68 OK 83 90 100 92 1.9-5.1 1.8/2497=66...(5) HB3 CYS 69 + QD1 LEU 68 OK 39 97 50 79 4.7-6.2 4.0/2515=64, 2542/306=42 HG2 GLN 59 - QD1 LEU 368 far 10 100 10 - 3.5-11.5 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 7.8-9.5 HG3 GLN 64 - QD1 LEU 368 far 0 90 0 - 8.2-18.2 QB GLU 90 - QD1 LEU 368 far 0 65 0 - 9.6-17.2 HG2 GLN 59 - QD1 LEU 68 far 0 100 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-2.8 3.1=100 HG3 PRO 58 - QD1 LEU 368 far 0 73 0 - 5.9-14.4 QG GLU 53 - QD1 LEU 368 far 0 85 0 - 7.7-17.6 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 7.8-11.6 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 6 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 113 - QD1 LEU 368 far 0 76 0 - 6.0-16.3 HB2 GLU 113 - QD1 LEU 68 far 0 76 0 - 7.9-15.1 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 8.2-11.0 HB2 GLU 125 - QD1 LEU 368 far 0 85 0 - 8.9-28.2 QG PRO 126 - QD1 LEU 368 far 0 63 0 - 9.7-27.0 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 8 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 2.0-2.9 3.1=100 QB ALA 117 - QD1 LEU 368 far 5 100 5 - 3.8-15.3 QB ALA 63 - QD1 LEU 368 far 0 65 0 - 5.0-13.6 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.4-6.4 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 7.3-9.7 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 7.4-9.0 HG3 ARG 70 - QD1 LEU 368 far 0 99 0 - 9.6-21.5 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 8 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 QB ALA 117 - QD2 LEU 368 far 5 100 5 - 3.2-17.4 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 5.9-9.0 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 7.6-9.0 HB2 ARG 44 - QD2 LEU 368 far 0 92 0 - 8.6-27.2 HG3 ARG 70 - QD2 LEU 368 far 0 97 0 - 8.8-22.6 HB3 LYS 80 - QD2 LEU 368 far 0 85 0 - 9.5-19.9 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 4.02 A increased from 3.39 A): 1 out of 11 assignments used, quality = 0.85: QB ALA 43 + QD2 LEU 68 OK 85 87 100 98 2.9-3.9 1633=87, 2.1/1582=52...(8) QG ARG 48 - QD2 LEU 368 far 0 65 0 - 5.4-20.5 HG LEU 45 - QD2 LEU 368 far 0 73 0 - 5.6-29.0 QG ARG 66 - QD2 LEU 68 far 0 100 0 - 5.6-7.0 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 5.8-10.8 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 5.9-9.1 QG ARG 66 - QD2 LEU 368 far 0 100 0 - 6.3-16.4 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.5-9.0 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 7.5-9.8 QB ALA 95 - QD2 LEU 368 far 0 81 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 0 out of 9 assignments used, quality = 0.00: QB ARG 46 - QD2 LEU 68 far 11 71 15 - 1.8-4.7 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.2-6.6 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 5.3-7.2 HG LEU 118 - QD2 LEU 368 far 0 92 0 - 7.7-21.5 QB ARG 70 - QD2 LEU 368 far 0 60 0 - 8.3-19.8 QB ARG 46 - QD2 LEU 368 far 0 71 0 - 8.4-24.5 QB ARG 123 - QD2 LEU 368 far 0 73 0 - 8.8-21.4 HB3 GLU 125 - QD2 LEU 368 far 0 93 0 - 8.9-28.6 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 10.0-11.6 Violated in 20 structures by 1.03 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 9 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 QB GLN 71 - QD2 LEU 68 poor 17 68 25 - 3.4-5.2 HB3 GLN 64 - QD2 LEU 68 poor 6 68 35 25 3.0-4.8 ~2497=15, ~2499=12 HG3 PRO 58 - QD2 LEU 368 far 0 60 0 - 5.9-16.9 QG GLU 53 - QD2 LEU 368 far 0 93 0 - 8.9-19.7 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 9.1-13.2 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 9.1-12.7 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.9-12.2 QG GLU 90 - QD2 LEU 368 far 0 65 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.63 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + QD2 LEU 68 OK 99 100 100 99 3.0-4.6 2488/809=63, 3.5/281=58...(8) HG2 GLN 64 - QD2 LEU 68 far 6 78 8 - 4.0-6.7 HB3 ASP 120 - QD2 LEU 368 far 0 92 0 - 5.7-22.2 HA ARG 44 - QD2 LEU 68 far 0 60 0 - 5.7-7.4 Violated in 0 structures by 0.00 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 5.02 A increased from 4.47 A): 1 out of 9 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 3.3-5.0 1.8/2483=99, 2.4/2530=82...(15) HB2 CYS 49 - QD2 LEU 68 far 4 85 5 - 3.5-9.1 HD3 ARG 66 - QD2 LEU 368 far 2 73 3 - 5.0-19.7 HD2 ARG 66 - QD2 LEU 68 far 2 65 3 - 5.1-9.6 HD2 ARG 66 - QD2 LEU 368 far 2 65 3 - 5.4-18.4 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 6.1-9.4 HB2 CYS 49 - QD2 LEU 368 far 0 85 0 - 6.4-25.9 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 9.1-10.6 HB3 PHE 47 - QD2 LEU 368 far 0 65 0 - 9.8-24.6 Violated in 0 structures by 0.00 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.99 A increased from 4.43 A): 1 out of 7 assignments used, quality = 0.82: H PHE 50 + QD1 LEU 68 OK 82 83 100 99 3.7-5.0 778=82, 4.5/279=63...(5) HE22 GLN 59 - QD1 LEU 368 far 7 100 8 - 4.0-14.2 QD PHE 92 - QD1 LEU 68 far 0 100 0 - 6.8-8.8 H PHE 50 - QD1 LEU 368 far 0 83 0 - 7.0-20.8 HZ PHE 92 - QD1 LEU 368 far 0 76 0 - 7.2-14.5 QD PHE 92 - QD1 LEU 368 far 0 100 0 - 8.1-11.8 H LEU 96 - QD1 LEU 68 far 0 83 0 - 9.0-11.5 Violated in 1 structures by 0.00 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 4.12 A increased from 3.66 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.9-4.1 279=100, 2.2/269=74...(7) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 5.5-11.0 HD2 HIS 51 - QD1 LEU 368 far 0 87 0 - 7.6-21.9 QD PHE 50 - QD1 LEU 368 far 0 100 0 - 8.2-16.3 Violated in 0 structures by 0.00 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.65: QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.8-3.3 306=51, 3.7/2486=50...(16) QE PHE 50 - QD1 LEU 68 poor 17 83 20 - 4.0-5.2 QD PHE 47 - QD1 LEU 368 far 0 65 0 - 8.8-18.6 QE PHE 50 - QD1 LEU 368 far 0 83 0 - 9.6-15.5 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 5 assignments used, quality = 0.98: H PHE 47 + QD1 LEU 68 OK 98 99 100 99 3.5-4.7 2.9/2486=80, 4.6/2511=56...(6) HE21 GLN 64 - QD1 LEU 68 far 5 99 5 - 5.2-6.8 HE21 GLN 64 - QD1 LEU 368 far 0 99 0 - 8.2-17.4 H LEU 122 - QD1 LEU 368 far 0 95 0 - 9.5-21.9 H PHE 47 - QD1 LEU 368 far 0 99 0 - 9.5-23.8 Violated in 2 structures by 0.01 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 7 assignments used, quality = 0.85: H GLN 64 + QD1 LEU 68 OK 85 97 100 87 4.0-5.4 907/2497=54...(4) H LEU 45 - QD1 LEU 68 far 0 99 0 - 6.6-7.9 H LEU 62 - QD1 LEU 68 far 0 100 0 - 6.6-7.9 H LEU 62 - QD1 LEU 368 far 0 100 0 - 7.7-13.8 H GLN 64 - QD1 LEU 368 far 0 97 0 - 8.1-17.0 H LEU 93 - QD1 LEU 68 far 0 92 0 - 8.6-10.0 H LEU 45 - QD1 LEU 368 far 0 99 0 - 9.8-26.0 Violated in 1 structures by 0.00 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 2.4-3.7 971=93, 2534/2.1=81...(10) H ALA 116 - QD1 LEU 368 far 0 81 0 - 6.6-15.5 H LEU 89 - QD1 LEU 68 far 0 85 0 - 8.1-9.7 H LEU 68 - QD1 LEU 368 far 0 93 0 - 9.9-20.2 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.56 A increased from 4.05 A): 1 out of 3 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 3.5-4.5 5.0=78, 987/3.1=75...(7) H GLU 60 - QD1 LEU 368 far 0 85 0 - 6.0-13.3 H GLU 60 - QD1 LEU 68 far 0 85 0 - 8.0-10.3 Violated in 1 structures by 0.00 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.88: H GLN 71 + HA LEU 68 OK 88 100 100 88 3.4-4.0 271/2488=57, 220/4.8=41...(4) 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 2 assignments used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.7-2.9 3.0=100 H ALA 116 - HA LEU 368 far 0 92 0 - 9.3-21.6 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 2 assignments used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100 H GLU 60 - HA LEU 368 far 0 99 0 - 9.5-19.1 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 2 assignments used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 1.5-3.3 301=99, 2523/1.8=82...(14) QD PHE 47 - HB2 LEU 368 far 0 100 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.48 A increased from 5.15 A): 2 out of 5 assignments used, quality = 0.99: QE PHE 47 + HB2 LEU 68 OK 97 97 100 100 3.5-5.4 2.2/301=99, 2524/1.8=82...(10) H GLU 67 + HB2 LEU 68 OK 51 60 98 87 4.1-6.0 217/4.0=52, ~2463=30...(6) H TRP 72 - HB2 LEU 68 poor 8 95 38 23 5.1-7.0 2531/3.1=18, 2524/1.8=6 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 8.7-10.5 QE PHE 47 - HB2 LEU 368 far 0 97 0 - 9.8-20.4 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 3 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.0-3.6 4.0=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 8.3-11.5 H ALA 116 - HB2 LEU 368 far 0 92 0 - 9.3-18.6 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 2 assignments used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.2-3.6 4.2=100 H GLU 60 - HB2 LEU 368 far 0 99 0 - 8.4-18.5 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 1.4-3.1 301/1.8=96, 306/3.1=79...(12) 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 = 0.90: QE PHE 47 + HB3 LEU 68 OK 90 90 100 100 3.7-5.1 2.2/2523=84, ~301=77...(12) H TRP 72 - HB3 LEU 68 lone 6 99 35 18 5.1-6.3 2531/3.1=14, 2520/1.8=4 HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 8.2-9.6 Violated in 1 structures by 0.01 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.3-3.6 4.0=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.0-10.7 H ALA 116 - HB3 LEU 368 far 0 81 0 - 9.9-19.6 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 2.1-3.4 4.2=100 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.50 A increased from 5.32 A): 2 out of 5 assignments used, quality = 0.85: QE PHE 47 + HG LEU 68 OK 71 83 85 100 4.8-6.1 ~306=79, ~2511=77...(11) H GLU 67 + HG LEU 68 OK 48 99 50 96 3.4-6.9 217/2528=79, 956/2.1=50...(6) HH2 TRP 72 - HG LEU 68 far 0 96 0 - 8.7-10.7 H GLU 67 - HG LEU 368 far 0 99 0 - 9.3-22.1 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 9.9-12.1 Violated in 7 structures by 0.02 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.53 A increased from 4.03 A): 1 out of 4 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 1.8-4.6 2534/2.1=87, 2514/2.1=79...(8) H ALA 116 - HG LEU 368 far 0 66 0 - 7.2-19.9 H LEU 68 - QG PRO 38 far 0 85 0 - 9.9-12.3 H LEU 89 - HG LEU 68 far 0 71 0 - 10.0-12.1 Violated in 4 structures by 0.01 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.89: H GLY 39 + QG PRO 38 OK 82 85 100 97 1.8-2.9 640/2.0=67, 4.8=55...(10) H CYS 69 + HG LEU 68 OK 37 97 40 95 3.7-5.1 987/3.0=60, 2515/2.1=54...(6) H GLU 60 - HG LEU 368 far 0 83 0 - 8.6-18.2 H CYS 69 - QG PRO 38 far 0 98 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 3.9-4.5 306/2.1=90, 2.4/2483=84...(16) QD PHE 47 - QD2 LEU 368 far 0 100 0 - 8.6-20.2 Violated in 1 structures by 0.00 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 5.50 A increased from 4.46 A): 3 out of 6 assignments used, quality = 0.99: QE PHE 47 + QD2 LEU 68 OK 87 100 88 100 5.7-6.2 2.2/2530=93, ~306=79...(15) H GLU 67 + QD2 LEU 68 OK 76 76 100 100 4.3-5.7 4.6/970=75, 5.0/2457=56...(10) H TRP 72 + QD2 LEU 68 OK 59 85 73 95 5.2-6.5 1652/1633=76...(5) H GLU 67 - QD2 LEU 368 far 0 76 0 - 8.7-20.4 QE PHE 47 - QD2 LEU 368 far 0 100 0 - 9.1-18.9 HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 0 out of 3 assignments used, quality = 0.00: H ARG 46 - QD2 LEU 68 far 7 89 8 - 3.9-6.8 H ARG 46 - QD2 LEU 368 far 0 89 0 - 7.9-27.7 H LEU 87 - QD2 LEU 68 far 0 98 0 - 9.7-10.8 Violated in 20 structures by 1.41 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 5.32 A increased from 4.73 A): 1 out of 7 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 3.0-5.4 2.9/2487=86, 4.1/2483=78...(9) HE21 GLN 59 - QD2 LEU 368 far 7 90 8 - 4.2-15.7 HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 6.5-8.4 H GLY 57 - QD2 LEU 368 far 0 87 0 - 8.6-18.1 H PHE 47 - QD2 LEU 368 far 0 90 0 - 8.7-25.6 H LEU 122 - QD2 LEU 368 far 0 97 0 - 9.4-24.5 H ALA 95 - QD2 LEU 68 far 0 83 0 - 9.4-11.8 Violated in 4 structures by 0.01 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 2.5-3.9 970=85, 3.0/809=75...(10) H ALA 116 - QD2 LEU 368 far 0 68 0 - 6.0-17.9 Violated in 1 structures by 0.00 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 4.79 A increased from 3.83 A): 1 out of 4 assignments used, quality = 0.83: H CYS 69 + QD2 LEU 68 OK 83 83 100 100 4.3-4.7 5.0=90, 3.6/809=87...(9) H LEU 65 - QD2 LEU 68 far 14 83 18 - 5.1-6.1 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 9.5-11.6 HE ARG 44 - QD2 LEU 368 far 0 73 0 - 9.8-27.8 Violated in 1 structures by 0.00 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.91: HB2 TRP 72 + HA CYS 69 OK 80 81 100 99 1.9-3.2 1.8/2553=71, 122/123=58...(7) HB2 PHE 47 + HA CYS 69 OK 55 65 95 89 2.8-4.9 ~200=38, ~2542=33...(6) Violated in 0 structures by 0.00 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 0 63 0 - 5.2-5.9 Violated in 20 structures by 1.23 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 47 + HA CYS 69 OK 97 97 100 100 3.7-4.7 311/3.0=68, 91/3.0=62...(14) H TRP 72 + HA CYS 69 OK 94 95 100 99 2.9-3.6 247=94, 228/2553=46...(7) HZ2 TRP 72 - HA CYS 69 far 0 99 0 - 5.2-6.1 H GLU 67 - HA CYS 69 far 0 60 0 - 6.4-7.0 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 92 99 100 93 2.8-3.6 315/247=61, 4.0/2555=46...(5) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.6 3.6=100 H GLU 41 - HA CYS 69 far 0 81 0 - 8.5-9.6 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 2 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.7-2.9 3.0=100 H LEU 65 - HA CYS 69 far 0 57 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.92 A increased from 4.63 A): 1 out of 9 assignments used, quality = 0.97: HA ARG 66 + HB3 CYS 69 OK 97 99 100 98 3.2-4.9 2546/1.8=73...(8) HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.3-7.7 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 6.8-9.1 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 7.6-9.5 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 7.9-9.4 HA ARG 48 - HB3 CYS 369 far 0 63 0 - 8.4-25.3 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 9.1-10.4 HA GLU 81 - HB3 CYS 369 far 0 65 0 - 9.6-19.4 HA GLU 113 - HB3 CYS 369 far 0 99 0 - 9.8-17.1 Violated in 2 structures by 0.00 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 2.8-4.1 2.2/311=88, 2547/1.8=75...(13) QD PHE 47 - HB3 CYS 369 far 0 92 0 - 9.7-20.8 Violated in 0 structures by 0.00 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 3.3-3.9 4.6=94, 194/986=68...(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 2.1-2.8 986=99, 984/1.8=80...(8) Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 5.20 A increased from 4.89 A): 1 out of 6 assignments used, quality = 0.99: HA ARG 66 + HB2 CYS 69 OK 99 99 100 99 4.4-5.4 2541/1.8=87, 8158/4.0=66...(8) HA LYS 80 - HB2 CYS 69 far 0 90 0 - 6.2-8.1 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 7.2-9.3 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 7.8-10.4 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 7.9-9.5 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 8.2-9.7 Violated in 4 structures by 0.05 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 5.26 A increased from 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + HB2 CYS 69 OK 99 99 100 100 3.7-5.3 2.2/312=90, 2542/1.8=83...(11) Violated in 1 structures by 0.00 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 2 out of 5 assignments used, quality = 0.96: QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 1.9-3.2 311=83, 312/1.8=72...(12) HH2 TRP 72 + HB3 CYS 69 OK 65 96 98 70 3.4-5.0 ~213=42, 2550/1.8=36...(4) H GLU 67 - HB3 CYS 69 far 5 100 5 - 4.6-6.8 HZ2 TRP 72 - HB3 CYS 69 far 2 81 3 - 5.1-6.7 QE PHE 47 - HB3 CYS 369 far 0 89 0 - 9.3-19.7 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.97: QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 2.6-4.3 312=89, 311/1.8=83...(11) HH2 TRP 72 + HB2 CYS 69 OK 77 96 100 80 3.9-5.2 ~213=43, 200=36...(5) HZ2 TRP 72 - HB2 CYS 69 far 4 81 5 - 4.7-6.0 H GLU 67 - HB2 CYS 69 far 0 100 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 2 out of 2 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 2.9-3.9 4.6=84, 2544/1.8=72...(10) H LEU 73 + HB2 CYS 69 OK 42 63 98 69 3.4-4.2 4.0/8276=54, 2539/3.0=22 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 3.4-3.6 984=96, 986/1.8=85...(7) 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 2 assignments used, quality = 0.97: HB3 TRP 72 + HA CYS 69 OK 97 97 100 100 3.6-4.8 2637=85, 228/247=67...(7) HD3 ARG 78 - HA CYS 69 far 0 100 0 - 9.5-13.4 Violated in 2 structures by 0.03 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + HA CYS 69 OK 100 100 100 100 4.3-5.6 2557/3.0=76, 992/3.6=64...(8) ?HB3 LEU 73 + HA CYS 69 OK 42 99 100 42 3.3-4.8 2561/3.0=26, 2557/3.0=12 Violated in 0 structures by 0.00 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.79 A increased from 4.04 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + HA CYS 69 OK 100 100 100 100 3.3-4.8 8276/3.0=95, 991/3.6=85...(7) QG1 VAL 88 - HA CYS 69 far 0 68 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 3 out of 4 assignments used, quality = 0.98: QD1 LEU 84 + HA CYS 69 OK 77 81 100 95 3.9-5.3 3002/3.0=68, 8321/3.6=64...(5) ?HB3 LEU 73 + HA CYS 69 OK 75 96 100 78 3.3-4.8 209/123=42, 2636/2638=26...(6) QD1 LEU 87 + HA CYS 69 OK 73 81 100 90 2.2-5.4 216/213=57, 209/123=26...(8) QD1 LEU 65 - HA CYS 69 far 0 99 0 - 6.8-8.4 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 3 assignments used, quality = 0.99: QG2 VAL 88 + HB3 CYS 69 OK 99 100 100 99 2.3-3.8 2561/1.8=58...(10) ?HB3 LEU 73 - HB3 CYS 69 poor 13 99 30 45 4.3-5.5 2561/1.8=25, 2554/3.0=20 QG2 VAL 88 - HB3 CYS 369 far 0 100 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 5.42 A increased from 4.33 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + HB3 CYS 69 OK 100 100 100 100 4.3-5.5 8276/1.8=100...(5) QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 9.3-10.9 Violated in 1 structures by 0.01 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + HB3 CYS 69 OK 99 100 100 99 3.7-4.9 3002/1.8=93...(6) QD1 LEU 87 + HB3 CYS 69 OK 89 100 100 89 1.9-4.3 1123/1116=51...(9) ?HB3 LEU 73 + HB3 CYS 69 OK 25 95 68 39 4.3-5.5 2556/3.0=23, 2563/1.8=15 QD1 LEU 65 - HB3 CYS 69 far 2 97 3 - 4.9-6.6 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 7.8-10.8 QD2 LEU 45 - HB3 CYS 369 far 0 93 0 - 8.4-27.1 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HB2 CYS 69 OK 98 100 100 98 3.1-4.0 2557/1.8=66, 316/312=43...(8) ?HB3 LEU 73 + HB2 CYS 69 OK 34 99 100 34 2.6-4.3 2554/3.0=20, 2557/1.8=11 Violated in 0 structures by 0.00 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 5.42 A increased from 4.33 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HB3 CYS 69 OK 100 100 100 100 4.3-5.5 8276/1.8=100...(5) QG1 VAL 88 + HB3 CYS 69 OK 64 68 95 100 4.7-5.9 2.1/2557=85, 4.0/1116=68...(7) QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 9.3-10.9 QG1 VAL 88 - HB3 CYS 369 far 0 68 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + HB2 CYS 69 OK 99 100 100 100 2.3-3.8 3002=96, 8321/4.6=56...(7) QD1 LEU 87 + HB2 CYS 69 OK 84 100 100 84 1.7-3.7 2560/1.8=33...(9) ?HB3 LEU 73 + HB2 CYS 69 OK 35 95 100 36 2.6-4.3 2556/3.0=23, 2560/1.8=11 QD1 LEU 65 - HB2 CYS 69 far 0 97 0 - 5.5-7.7 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 8.5-11.1 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 8.9-10.6 QD2 LEU 45 - HB2 CYS 369 far 0 93 0 - 9.2-27.5 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 3 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 CYS 69 OK 99 100 100 99 2.6-4.3 2555/3.0=80, 2559/1.8=76...(6) QG1 VAL 88 - HB2 CYS 69 far 0 68 0 - 5.5-6.5 QD1 LEU 93 - HB2 CYS 69 far 0 100 0 - 8.9-11.7 Violated in 1 structures by 0.00 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 2.7-4.3 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 7 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 44 - HD3 ARG 370 far 0 68 0 - 4.2-31.4 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 8.4-9.6 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 9.0-12.9 QB ALA 117 - HD3 ARG 370 far 0 99 0 - 9.0-24.2 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 5.44 A increased from 4.58 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HD3 ARG 70 OK 100 100 100 100 2.2-5.4 2574/3.0=93, 2572/3.0=90...(9) QD2 LEU 45 - HD3 ARG 370 far 5 93 5 - 3.0-29.1 QD1 LEU 87 - HD3 ARG 70 far 2 100 3 - 5.9-9.8 QD1 LEU 87 - HD3 ARG 370 far 0 100 0 - 9.1-19.0 Violated in 0 structures by 0.00 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 8 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-2.9 3.0=100 QD LYS 80 - HD3 ARG 70 far 2 100 3 - 3.4-9.7 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 4.7-8.3 QE MET 83 - HD3 ARG 70 far 0 63 0 - 5.0-7.2 HB2 LEU 45 - HD3 ARG 370 far 0 97 0 - 6.7-34.1 QD LYS 80 - HD3 ARG 370 far 0 100 0 - 7.4-18.7 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 4 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.1-3.2 3.2=100 QG PRO 75 - HD3 ARG 70 far 5 100 5 - 2.1-5.2 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 5.4-7.0 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 5.28 A increased from 4.45 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + HD2 ARG 70 OK 100 100 100 100 1.9-5.3 2574/3.0=91, 2572/3.0=87...(9) QD2 LEU 45 - HD2 ARG 370 far 7 93 8 - 3.4-28.1 QD1 LEU 87 - HD2 ARG 70 far 2 100 3 - 4.8-9.5 QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 8.7-10.8 QD1 LEU 87 - HD2 ARG 370 far 0 100 0 - 9.3-18.2 Violated in 1 structures by 0.00 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 8 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.4-2.9 3.0=100 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 7.1-8.6 QB ALA 117 - HD2 ARG 370 far 0 97 0 - 8.0-22.8 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 8.6-11.1 QB ALA 63 - HD2 ARG 370 far 0 90 0 - 9.1-18.4 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 4.14 A increased from 3.90 A): 1 out of 7 assignments used, quality = 0.87: QD1 LEU 84 + HG3 ARG 70 OK 87 89 98 100 3.6-4.3 2574/1.8=84, 2573/2.5=71...(10) QD2 LEU 45 - HG3 ARG 370 far 2 80 3 - 3.6-27.0 QD1 LEU 87 - HG3 ARG 70 far 0 89 0 - 6.7-9.2 QD1 LEU 87 - HG3 ARG 370 far 0 89 0 - 7.9-17.2 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 9.6-11.1 Violated in 1 structures by 0.01 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + QB ARG 70 OK 100 100 100 100 2.0-2.7 2996/2.5=79, 2574/2.5=68...(11) QD2 LEU 45 - QB ARG 370 far 5 93 5 - 4.1-23.7 QD1 LEU 87 - QB ARG 70 far 0 100 0 - 4.6-7.0 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 7.0-8.3 QD1 LEU 87 - QB ARG 370 far 0 100 0 - 7.8-15.4 QD1 LEU 65 - QB ARG 370 far 0 97 0 - 8.7-14.4 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 9.8-13.1 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.81 A increased from 3.58 A): 1 out of 6 assignments used, quality = 0.74: QD1 LEU 84 + HG2 ARG 70 OK 74 77 98 99 3.0-3.8 2572/1.8=65, 2573/2.5=61...(9) QD2 LEU 45 - HG2 ARG 370 far 0 68 0 - 4.7-28.3 QD1 LEU 87 - HG2 ARG 70 far 0 77 0 - 5.5-8.6 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 8.6-11.5 QD1 LEU 87 - HG2 ARG 370 far 0 77 0 - 9.2-18.6 Violated in 0 structures by 0.00 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 9 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 0 46 0 - 4.5-8.5 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 5.8-9.3 HB2 ARG 44 - HG2 ARG 370 far 0 54 0 - 7.0-30.5 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 9.0-11.8 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 9.3-11.2 QB ALA 117 - HG2 ARG 370 far 0 78 0 - 9.4-23.8 QB ALA 63 - HG2 ARG 370 far 0 48 0 - 9.5-18.2 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 4 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 1.9-2.4 3.2=100 QG PRO 75 - HD2 ARG 70 far 7 100 8 - 2.3-5.8 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 5.8-8.4 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 9.2-13.2 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 9 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QD LYS 80 - HD2 ARG 70 far 2 100 3 - 3.3-9.5 QB LEU 84 - HD2 ARG 70 far 2 97 3 - 3.4-7.8 QE MET 83 - HD2 ARG 70 far 0 63 0 - 5.5-7.8 HB2 LEU 45 - HD2 ARG 370 far 0 97 0 - 7.1-33.2 QD LYS 80 - HD2 ARG 370 far 0 100 0 - 8.2-18.4 QB LEU 84 - HD2 ARG 370 far 0 97 0 - 10.0-18.2 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 3.3-4.3 214=99, 1193/3.0=88...(12) 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 10 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 far 7 89 8 - 2.6-7.4 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 5.7-6.4 QE MET 83 - HG3 ARG 70 far 0 51 0 - 6.0-7.2 QD LYS 80 - HG3 ARG 370 far 0 89 0 - 7.0-16.2 HB2 LEU 45 - HG3 ARG 370 far 0 85 0 - 7.2-32.3 QB LEU 84 - HG3 ARG 370 far 0 85 0 - 9.7-18.3 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 10.0-13.7 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 6 assignments used, quality = 0.97: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.1 2.5=100 QG PRO 75 + HG3 ARG 70 OK 77 90 93 93 2.8-4.0 2.2/2682=47, 2.2/2678=46...(12) QB GLU 76 - HG3 ARG 70 far 0 89 0 - 6.4-8.2 HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 6.6-19.4 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 9.5-11.7 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.61 A increased from 2.46 A): 1 out of 16 assignments used, quality = 1.00: HG2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.4-2.5 2.5=100 QD LYS 80 - QB ARG 70 far 2 100 3 - 2.3-6.8 HG3 ARG 123 - HB2 GLU 353 far 2 85 3 - 3.2-18.6 QB LEU 84 - QB ARG 70 far 0 97 0 - 3.7-4.7 QE MET 83 - QB ARG 70 far 0 63 0 - 4.8-5.8 HB2 LEU 45 - QB ARG 370 far 0 97 0 - 7.2-28.3 QD LYS 80 - QB ARG 370 far 0 100 0 - 7.2-14.7 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 8.0-15.6 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 8.6-12.2 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 8.9-11.2 HB2 LEU 62 - QB ARG 370 far 0 99 0 - 9.2-16.7 QB LEU 84 - QB ARG 370 far 0 97 0 - 9.7-14.8 HB2 LEU 62 - QB ARG 70 far 0 99 0 - 9.9-12.7 HB2 LEU 62 - HB2 GLU 53 far 0 85 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.95 A increased from 4.17 A): 1 out of 8 assignments used, quality = 0.75: QG2 THR 56 + HB2 GLU 53 OK 75 77 98 100 2.7-5.2 2081/1.8=95, 2078/2.5=88...(13) ?HB3 LEU 73 - QB ARG 70 far 11 88 13 - 5.0-6.9 QG2 THR 56 - HB2 GLU 353 far 6 77 8 - 2.5-11.8 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 7.4-20.4 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 8.7-11.6 HB3 LEU 62 - QB ARG 370 far 0 89 0 - 9.2-16.3 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 9.2-10.8 Violated in 1 structures by 0.01 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-3.2 3.2=100 HD3 PRO 75 + QB ARG 70 OK 97 97 100 100 2.1-3.5 2688/2.5=55...(16) QD ARG 74 - QB ARG 70 far 2 65 3 - 4.2-7.1 HD2 ARG 44 - QB ARG 370 far 0 92 0 - 4.7-24.5 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 10 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-2.4 3.2=100 QD ARG 124 - HB2 GLU 353 far 0 83 0 - 5.4-21.9 QD ARG 46 - QB ARG 370 far 0 73 0 - 5.6-25.2 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 5.7-9.1 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.8-7.4 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 7.8-14.6 QD ARG 103 - HB2 GLU 353 far 0 77 0 - 8.5-21.5 QD ARG 46 - QB ARG 70 far 0 73 0 - 8.8-11.5 HB2 PHE 50 - HB2 GLU 353 far 0 46 0 - 9.1-18.9 HB2 PHE 50 - QB ARG 370 far 0 60 0 - 9.6-21.2 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 4 assignments used, quality = 0.93: HD3 PRO 75 + HG2 ARG 70 OK 74 76 98 99 1.9-2.6 2678/1.8=56...(13) HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-2.9 3.0=100 QD ARG 74 - HG2 ARG 70 far 1 54 3 - 4.1-6.4 HD2 ARG 44 - HG2 ARG 370 far 0 73 0 - 4.7-29.1 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 4 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.2-3.0 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.7-7.7 QD ARG 46 - HG2 ARG 370 far 0 59 0 - 6.8-29.8 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 10.0-14.0 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 4 assignments used, quality = 0.97: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.3-3.0 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 82 89 93 99 2.9-3.8 2678=57, 1.8/2682=54...(13) HD2 ARG 44 - HG3 ARG 370 far 4 85 5 - 3.5-27.5 QD ARG 74 - HG3 ARG 70 far 0 65 0 - 5.4-8.0 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 2.4-2.9 3.0=100 QD ARG 46 - HG3 ARG 370 far 0 60 0 - 5.7-29.2 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 8.3-9.3 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 3.5-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 2 out of 5 assignments used, quality = 1.00: HD2 PRO 75 + HD3 ARG 70 OK 100 100 100 100 2.1-4.1 2682/3.0=78, ~2678=55...(14) HA GLN 71 + HD3 ARG 70 OK 85 89 98 99 2.4-4.2 2.9/273=72, ~274=53...(7) HB3 SER 111 - HD3 ARG 370 far 0 100 0 - 9.4-25.7 HA ARG 46 - HD3 ARG 370 far 0 92 0 - 9.5-32.8 HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 5.47 A increased from 4.60 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 67 + HD3 ARG 70 OK 100 100 100 100 4.7-5.6 2593/1.8=98, 2596/3.0=78...(5) HA GLU 76 - HD3 ARG 70 far 0 83 0 - 6.1-8.9 Violated in 1 structures by 0.00 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 5 assignments used, quality = 0.99: HD2 PRO 75 + HD2 ARG 70 OK 95 100 95 100 2.8-5.2 2682/3.0=70, 2687/214=56...(13) HA GLN 71 + HD2 ARG 70 OK 74 81 95 96 2.6-4.0 2.9/274=54, ~273=47...(7) HA ARG 46 - HD2 ARG 370 far 0 85 0 - 8.6-31.5 HB3 SER 111 - HD2 ARG 370 far 0 99 0 - 8.8-24.6 HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 9.7-14.2 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 2 assignments used, quality = 0.91: HA GLU 67 + HD2 ARG 70 OK 91 100 100 92 3.2-4.6 2596/3.0=52, 2591/1.8=48...(5) HA GLU 76 - HD2 ARG 70 far 0 73 0 - 7.3-10.3 Violated in 1 structures by 0.01 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.89: HD2 PRO 75 + HG3 ARG 70 OK 89 89 100 100 2.7-4.4 2682=100, 1.8/2678=84...(13) HA GLN 71 - HG3 ARG 70 far 4 56 8 - 4.2-5.5 HA ARG 46 - HG3 ARG 370 far 0 60 0 - 6.8-31.1 HB3 SER 111 - HG3 ARG 370 far 0 84 0 - 7.2-24.3 Violated in 0 structures by 0.00 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.87: HA GLU 67 + HG3 ARG 70 OK 87 89 100 98 2.2-4.6 2593/3.0=77, 2591/3.0=58...(5) HA GLU 76 - HG3 ARG 70 far 0 60 0 - 7.6-9.5 Violated in 3 structures by 0.01 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.33 A increased from 5.02 A): 1 out of 3 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 3.5-5.3 989/3.2=96, 2599/1.8=90...(13) H LEU 73 - HD3 ARG 70 far 3 60 5 - 5.8-7.1 H GLU 41 - HD3 ARG 370 far 0 100 0 - 8.5-34.4 Violated in 0 structures by 0.00 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: HE ARG 44 - HD3 ARG 370 far 7 89 8 - 4.1-31.7 H ARG 66 - HD3 ARG 70 far 0 68 0 - 8.0-10.4 Violated in 20 structures by 4.51 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 1 out of 5 assignments used, quality = 0.99: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.8-4.9 989/3.2=88, 3.0/214=77...(12) H LEU 73 - HD2 ARG 70 far 0 76 0 - 5.6-7.1 H GLU 41 - HD2 ARG 370 far 0 99 0 - 9.2-33.6 H GLY 128 - HD2 ARG 370 far 0 60 0 - 9.4-44.3 H ALA 115 - HD2 ARG 370 far 0 78 0 - 9.9-25.5 Violated in 1 structures by 0.01 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HE ARG 44 - HD2 ARG 370 far 9 89 10 - 4.5-31.0 H ARG 66 - HD2 ARG 70 far 0 68 0 - 6.4-9.5 H LEU 65 - HD2 ARG 70 far 0 81 0 - 8.7-11.2 Violated in 20 structures by 2.55 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 0 out of 6 assignments used, quality = 0.00: H GLU 67 - HD2 ARG 70 far 2 100 3 - 5.3-7.3 HZ2 TRP 72 - HD2 ARG 370 far 0 83 0 - 6.5-26.9 QE PHE 47 - HD2 ARG 70 far 0 90 0 - 6.6-9.5 HH2 TRP 72 - HD2 ARG 370 far 0 95 0 - 6.9-25.3 QE PHE 47 - HD2 ARG 370 far 0 90 0 - 7.4-20.9 HH2 TRP 72 - HD2 ARG 70 far 0 95 0 - 9.5-12.1 Violated in 20 structures by 1.36 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 0 out of 5 assignments used, quality = 0.00: HZ2 TRP 72 - HD3 ARG 370 far 0 83 0 - 6.4-27.9 HH2 TRP 72 - HD3 ARG 370 far 0 95 0 - 6.7-26.4 H GLU 67 - HD3 ARG 70 far 0 100 0 - 6.7-8.3 QE PHE 47 - HD3 ARG 370 far 0 90 0 - 7.1-22.1 QE PHE 47 - HD3 ARG 70 far 0 90 0 - 8.2-10.2 Violated in 20 structures by 2.45 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 3.1-4.7 989/2.5=95, 5.0=83...(13) H LEU 73 - HG3 ARG 70 far 0 49 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 5.50 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.83: H ARG 74 + HG3 ARG 70 OK 83 87 95 100 4.9-6.0 3659/1.8=92, 2610/3.8=83...(9) H ARG 48 - HG3 ARG 370 far 0 51 0 - 7.7-27.1 Violated in 18 structures by 0.23 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.33 A increased from 5.01 A): 1 out of 2 assignments used, quality = 0.98: H ARG 74 + HD3 ARG 70 OK 98 99 100 100 4.4-5.3 3659/3.0=78, 2606/1.8=72...(9) H ARG 48 - HD3 ARG 370 far 0 63 0 - 7.0-29.4 Violated in 1 structures by 0.02 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.50 A increased from 5.26 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + HD2 ARG 70 OK 100 100 100 100 4.5-5.8 3659/3.0=84, 314/214=80...(8) H ARG 48 - HD2 ARG 370 far 0 89 0 - 7.8-28.1 Violated in 17 structures by 0.08 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.54 A increased from 4.27 A): 1 out of 1 assignment used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.5-4.5 989/2.5=93, 3.0/1193=78...(11) Violated in 0 structures by 0.00 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.77: H ARG 74 + HG2 ARG 70 OK 77 78 100 99 3.2-4.3 314/1193=73, 2604/1.8=63...(8) H ARG 48 - HG2 ARG 370 far 0 58 0 - 9.1-28.7 Violated in 0 structures by 0.00 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.7-2.8 3.0=100 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 2 assignments used, quality = 1.00: H ARG 74 + HA ARG 70 OK 100 100 100 100 2.2-3.2 314=100, 290/319=43...(15) H ARG 48 - HA ARG 370 far 0 71 0 - 9.6-28.3 Violated in 0 structures by 0.00 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 2.2-2.3 2.5=100 QB GLU 67 - HG2 GLN 71 far 2 81 3 - 3.4-5.2 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.2-6.0 QB GLU 114 - HG2 GLN 371 far 0 60 0 - 7.3-24.7 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 7.7-9.1 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 11 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.3-2.5 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 99 2.3-2.9 3.0=97, 2334/1.8=42...(9) HG3 GLN 59 - HB3 GLN 364 far 4 90 5 - 2.0-13.7 HG2 GLU 113 - HB3 GLN 364 far 2 83 3 - 2.8-18.0 HG2 GLU 113 - HB3 GLN 64 far 0 83 0 - 7.5-16.6 HG2 GLU 113 - QB GLN 371 far 0 96 0 - 7.6-20.7 HG3 GLN 59 - QB GLN 371 far 0 100 0 - 7.6-19.9 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 7.8-10.8 HG3 GLN 64 - HB3 GLN 364 far 0 49 0 - 9.6-20.5 HG3 GLN 59 - HB3 GLN 64 far 0 90 0 - 9.7-13.8 HG3 GLN 64 - QB GLN 71 far 0 60 0 - 9.7-12.4 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 5 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 - 6.1-8.5 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 6.2-10.8 HG2 GLN 64 - HG3 GLN 71 far 0 95 0 - 8.2-12.8 HA ARG 44 - HG3 GLN 371 far 0 83 0 - 8.5-29.7 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 4 assignments used, quality = 0.00: QG ARG 74 - HG2 GLN 71 far 0 63 0 - 5.5-6.4 QB ALA 63 - HG2 GLN 71 far 0 98 0 - 8.5-10.4 QB ALA 63 - HG2 GLN 371 far 0 98 0 - 9.5-19.0 Violated in 20 structures by 1.22 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 5 assignments used, quality = 0.00: QG ARG 74 - HG3 GLN 71 far 3 63 5 - 4.5-5.7 QB ALA 63 - HG3 GLN 71 far 0 98 0 - 9.3-11.2 QB ALA 63 - HG3 GLN 371 far 0 98 0 - 9.9-20.1 Violated in 20 structures by 0.86 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 77 - QG GLN 82 far 0 80 0 - 6.0-9.5 QG1 VAL 88 - HG3 GLN 71 far 0 89 0 - 8.6-11.0 QG1 VAL 88 - QG GLN 82 far 0 88 0 - 9.1-9.8 QD1 LEU 93 - QG GLN 382 far 0 96 0 - 9.5-22.5 Violated in 20 structures by 3.36 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 88 - HG2 GLN 71 far 0 78 0 - 8.4-9.8 QD2 LEU 118 - HG2 GLN 371 far 0 93 0 - 9.7-25.0 Violated in 20 structures by 2.79 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 75 - QG GLN 82 far 0 99 0 - 5.8-7.5 HA PRO 75 - HG3 GLN 71 far 0 99 0 - 9.7-10.7 Violated in 20 structures by 3.13 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 3.4-3.5 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 5 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 3.3-4.7 2341/2.5=88, 193/271=79...(5) QE PHE 47 - HG2 GLN 71 far 0 90 0 - 6.8-8.5 HZ2 TRP 72 - HG2 GLN 371 far 0 96 0 - 8.9-28.6 QE PHE 47 - HG2 GLN 371 far 0 90 0 - 8.9-21.7 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 9.9-11.7 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 2.1-2.4 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 6.7-9.0 H ALA 42 - HG2 GLN 71 far 0 100 0 - 9.5-11.4 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 1.7-2.7 271=97, 272/1.8=73...(10) 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 3.5-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 5.02 A increased from 4.46 A): 1 out of 6 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 2.6-5.0 2341/2.5=94, 2622/1.8=88...(4) QE PHE 47 - HG3 GLN 71 far 0 90 0 - 7.0-9.9 HZ2 TRP 72 - HG3 GLN 371 far 0 96 0 - 8.5-28.6 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 8.6-13.1 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 9.0-12.4 QE PHE 47 - HG3 GLN 371 far 0 90 0 - 9.6-22.5 Violated in 1 structures by 0.00 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 6 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.4-3.4 3.5=100 H GLN 82 + QG GLN 82 OK 60 65 100 93 2.2-3.7 4.2=71, 2.9/305=42...(5) H ALA 43 - HG3 GLN 71 far 0 87 0 - 5.2-9.9 H GLU 85 - QG GLN 82 far 0 100 0 - 5.5-6.5 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.9-12.1 H GLN 82 - QG GLN 382 far 0 65 0 - 9.7-24.5 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 1.8-3.5 272=87, 271/1.8=76...(7) H ARG 74 - HG3 GLN 71 far 0 65 0 - 5.6-6.3 H ARG 74 - QG GLN 82 far 0 65 0 - 9.3-11.9 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 4 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.3-2.8 3.2=100 H TYR 52 - HB3 GLN 364 far 0 67 0 - 8.1-19.7 H TYR 52 - HB3 GLN 64 far 0 67 0 - 8.3-11.5 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.0-10.2 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 2.8-2.9 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 3.3-3.5 3.6=100 H GLU 67 - HA GLN 71 far 0 60 0 - 8.1-8.9 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.2-9.8 HZ2 TRP 72 - HA GLN 371 far 0 99 0 - 9.5-30.2 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 10 assignments used, quality = 0.83: H TRP 72 + QB GLN 71 OK 83 85 100 98 2.7-3.6 3.9=76, 193/275=51...(7) H GLU 67 - HB3 GLN 64 far 0 63 0 - 5.0-5.8 H GLU 67 - QB GLN 71 far 0 76 0 - 6.3-7.7 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 6.5-7.9 QE PHE 47 - QB GLN 71 far 0 100 0 - 7.1-8.6 QE PHE 47 - HB3 GLN 364 far 0 90 0 - 9.0-19.2 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 9.1-10.2 QE PHE 47 - QB GLN 371 far 0 100 0 - 9.7-21.1 HZ2 TRP 72 - QB GLN 371 far 0 100 0 - 9.8-27.4 H GLU 67 - HB3 GLN 364 far 0 63 0 - 10.0-21.1 Violated in 2 structures by 0.01 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 8 assignments used, quality = 0.99: QB ALA 43 + HB3 TRP 72 OK 99 100 100 100 1.6-1.9 1632/3.0=70, 2635/1.8=56...(12) QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.6-6.3 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 6.6-10.1 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 6.7-9.8 HG2 LYS 80 - HB3 TRP 372 far 0 99 0 - 9.0-25.5 QG ARG 66 - HB3 TRP 372 far 0 76 0 - 9.2-21.2 HG LEU 45 - HB3 TRP 372 far 0 100 0 - 9.6-38.5 Violated in 0 structures by 0.00 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.50 A increased from 5.27 A): 2 out of 4 assignments used, quality = 0.89: ?HB3 LEU 73 + HB3 TRP 72 OK 86 98 93 95 5.3-6.2 2636/1.8=72, 754/2641=52...(5) HG LEU 73 + HB3 TRP 72 OK 25 100 25 98 4.8-7.8 1936/2641=75...(8) QD1 LEU 45 - HB3 TRP 72 far 3 57 5 - 5.3-8.2 QD1 LEU 45 - HB3 TRP 372 far 0 57 0 - 9.1-33.9 Violated in 1 structures by 0.00 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 10 assignments used, quality = 0.97: QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 1.8-2.6 2633/1.8=90, 1632/3.0=81...(10) ?HB3 LEU 73 - HB2 TRP 72 lone 9 46 98 19 4.3-5.1 258/5.3=13, 125/122=6 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 6.4-9.7 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 7.6-10.8 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 7.8-9.2 HG LEU 45 - HB2 TRP 372 far 0 100 0 - 8.7-36.8 QG ARG 66 - HB2 TRP 372 far 0 63 0 - 8.8-19.7 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 9.0-10.0 HG2 LYS 80 - HB2 TRP 372 far 0 100 0 - 9.7-23.9 QG ARG 48 - HB2 TRP 372 far 0 100 0 - 9.9-28.2 Violated in 0 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 = 0.95: ?HB3 LEU 73 + HB2 TRP 72 OK 93 97 100 96 4.3-5.1 2634/1.8=74, 754/2646=51...(5) HG LEU 73 + HB2 TRP 72 OK 34 99 35 98 3.4-7.0 1936/2646=70...(8) Violated in 0 structures by 0.00 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.97: HA CYS 69 + HB3 TRP 72 OK 97 97 100 100 3.6-4.8 2553=94, 2638/1.8=76...(7) Violated in 2 structures by 0.01 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.90: HA CYS 69 + HB2 TRP 72 OK 90 90 100 100 1.9-3.2 2637/1.8=82, 123/122=70...(7) Violated in 0 structures by 0.00 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 3.0-3.2 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 3.3-3.5 228=99, 229/1.8=87...(10) HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.3-6.4 QE PHE 47 - HB3 TRP 72 far 0 89 0 - 6.9-7.6 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 = 0.98: H LEU 73 + HB3 TRP 72 OK 98 99 100 100 3.9-4.1 750=87, 2646/1.8=74...(8) H CYS 49 - HB3 TRP 72 far 0 63 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.50 A increased from 5.25 A): 2 out of 2 assignments used, quality = 0.97: H ARG 74 + HB3 TRP 72 OK 95 95 100 100 5.5-5.9 993=94, 2647/1.8=87...(6) H GLN 71 + HB3 TRP 72 OK 52 60 100 86 5.4-5.8 4.6/228=76, ~2925=43 Violated in 0 structures by 0.00 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.61: H ARG 44 + HB3 TRP 72 OK 61 63 100 97 2.0-3.3 3.6/2633=83, 647/3.9=43...(8) H ARG 48 - HB3 TRP 72 far 0 63 0 - 7.4-8.2 Violated in 0 structures by 0.00 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 3.9-3.9 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 2.1-2.4 229=99, 228/1.8=84...(8) QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.0-6.5 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.1 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 2.7-3.1 4.5=91, 2641/1.8=80...(8) H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.0-10.0 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 = 0.97: H ARG 74 + HB2 TRP 72 OK 97 98 100 99 4.5-5.1 291/229=75, 289/2646=74...(5) H ARG 48 - HB2 TRP 72 far 0 60 0 - 7.0-7.9 Violated in 2 structures by 0.01 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 1 out of 8 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 3.2-4.4 8122/4.3=77, 1635/4.1=75...(14) HB3 ARG 74 - HA LEU 73 far 0 71 0 - 5.4-6.0 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 6.5-10.0 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.7-7.7 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 7.2-10.6 QB LEU 84 - HA LEU 73 far 0 89 0 - 7.6-9.0 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 8.6-10.3 QB ARG 48 - HA LEU 73 far 0 97 0 - 9.7-11.4 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...(9) QD2 LEU 87 - HA LEU 73 far 8 65 13 - 4.5-5.9 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HA LEU 73 lone 12 91 100 13 2.2-3.0 194/1853=13 QD1 LEU 86 - HA LEU 73 far 0 92 0 - 5.4-7.1 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 2 assignments used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.3-2.5 3.0=100 HA ARG 74 - HB3 GLU 341 far 0 91 0 - 9.6-36.6 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 12 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLN 64 - HB3 GLU 413 lone 2 68 38 6 1.6-19.1 1339/3.0=6 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 4.5-5.9 HA PRO 98 - HB3 GLU 413 far 0 38 0 - 6.0-26.9 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 6.0-7.9 HA ALA 102 - HB3 GLU 413 far 0 75 0 - 6.4-27.2 HA GLN 64 - HB3 GLU 113 far 0 68 0 - 6.9-16.3 HD2 PRO 112 - HB3 GLU 413 far 0 75 0 - 8.8-14.5 HA ARG 74 - HB3 GLU 413 far 0 75 0 - 9.7-25.1 HD2 PRO 112 - HB3 GLU 381 far 0 86 0 - 9.7-19.3 HA ARG 74 - HB3 GLU 381 far 0 86 0 - 9.9-20.2 HA GLN 64 - HB3 GLU 381 far 0 79 0 - 9.9-20.4 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 3.0-4.1 4.3=93, 1265/2.1=92...(4) Violated in 0 structures by 0.00 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.0-2.6 3.4=100 HA ARG 74 - HG LEU 345 far 0 58 0 - 8.1-36.1 HA GLN 64 - HG LEU 345 far 0 46 0 - 8.2-29.9 HD2 PRO 112 - HG LEU 345 far 0 59 0 - 8.8-27.2 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.67 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.47: HA ARG 70 + QG ARG 74 OK 47 57 100 82 3.2-4.8 3.6/286=51, 2610/4.2=35...(4) HA ARG 70 - HG LEU 345 far 0 28 0 - 8.1-33.9 HA MET 83 - HG LEU 345 far 0 49 0 - 8.2-36.5 HA MET 83 - QG ARG 74 far 0 90 0 - 9.6-10.2 Violated in 1 structures by 0.01 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 1 out of 7 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 far 0 85 0 - 4.0-4.7 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 5.5-9.2 HD2 ARG 44 - QG ARG 374 far 0 93 0 - 6.9-29.8 HD3 PRO 75 - HG LEU 345 far 0 44 0 - 7.6-34.3 QD ARG 74 - HG LEU 345 far 0 60 0 - 9.2-35.2 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 9.2-12.0 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 6 assignments used, quality = 0.00: HG2 GLU 41 - HG LEU 45 far 3 57 5 - 4.9-8.6 HB VAL 88 - HG LEU 345 far 0 60 0 - 8.7-29.3 HB2 LEU 87 - QG ARG 74 far 0 100 0 - 9.3-10.5 HG2 GLU 41 - QG ARG 74 far 0 99 0 - 9.3-12.0 HG2 GLU 41 - QG ARG 374 far 0 99 0 - 9.5-35.2 HB2 LEU 87 - HG LEU 45 far 0 60 0 - 9.7-12.9 Violated in 20 structures by 1.59 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 - 7.5-12.2 HB2 LEU 87 - QD ARG 74 far 0 95 0 - 9.6-11.0 Violated in 20 structures by 4.49 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 - 4.6-6.5 HG LEU 45 - QD ARG 374 far 0 63 0 - 9.2-35.2 QG ARG 66 - QD ARG 74 far 0 100 0 - 9.5-12.1 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 12 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 3.9-7.3 QB ARG 48 - HG LEU 45 far 0 44 0 - 4.4-7.3 QE MET 83 - QG ARG 74 far 0 63 0 - 4.7-5.2 HG LEU 84 - HG LEU 345 far 0 47 0 - 5.6-32.1 QE MET 83 - HG LEU 345 far 0 31 0 - 7.1-31.3 HG LEU 84 - QG ARG 74 far 0 89 0 - 7.2-8.5 HG LEU 87 - QG ARG 74 far 0 99 0 - 7.8-9.3 HB3 GLU 41 - QG ARG 374 far 0 99 0 - 8.0-34.3 HB3 ARG 74 - HG LEU 345 far 0 59 0 - 8.4-38.2 QB ARG 48 - QG ARG 374 far 0 85 0 - 9.0-25.9 HG LEU 87 - HG LEU 45 far 0 58 0 - 9.8-13.2 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 8 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 far 9 60 15 - 3.2-6.8 HB3 GLU 81 - HG LEU 345 far 1 47 3 - 3.0-31.8 HB3 GLU 81 - QG ARG 374 far 0 89 0 - 8.8-19.7 QB ARG 46 - QG ARG 74 far 0 100 0 - 9.2-11.4 QB ARG 46 - HG LEU 345 far 0 60 0 - 9.4-34.2 HB3 GLU 113 - QG ARG 374 far 0 100 0 - 9.5-24.0 QB ARG 46 - QG ARG 374 far 0 100 0 - 9.8-28.9 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 1 out of 9 assignments used, quality = 0.99: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.0-3.3 3.2=100 HD3 PRO 75 - HB3 ARG 74 far 2 73 3 - 4.3-4.7 HD2 ARG 70 - HB3 ARG 74 far 0 68 0 - 5.2-7.5 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 5.4-7.6 HD2 ARG 70 - HB3 GLU 341 far 0 58 0 - 7.1-34.1 HD2 ARG 44 - HB3 ARG 374 far 0 85 0 - 7.9-33.1 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 8.4-12.0 HD3 PRO 75 - HB3 GLU 341 far 0 63 0 - 9.5-34.7 QD ARG 74 - HB3 GLU 341 far 0 91 0 - 9.9-35.8 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 1 out of 13 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 1.9-3.2 3.2=100 HA LEU 73 - HB2 ARG 74 lone 7 63 60 19 4.2-4.8 ~2669=19 HD2 ARG 70 - HB3 GLU 413 far 0 54 0 - 4.7-21.9 HD3 PRO 75 - HB2 ARG 74 far 0 60 0 - 5.0-5.1 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 6.5-8.1 HD2 ARG 44 - HB3 GLU 381 far 0 57 0 - 6.7-27.4 HD2 ARG 70 - HB3 GLU 381 far 0 63 0 - 8.1-21.3 HD3 PRO 97 - HB3 GLU 413 far 0 38 0 - 8.2-22.3 HD2 ARG 44 - HB3 GLU 413 far 0 48 0 - 8.7-20.9 HD3 PRO 75 - HB3 GLU 381 far 0 46 0 - 8.9-18.7 HD3 PRO 75 - HB3 GLU 413 far 0 38 0 - 9.1-23.2 HD2 ARG 44 - HB2 ARG 374 far 0 73 0 - 9.2-33.9 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 9.4-11.1 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 15 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 4 75 5 - 3.1-11.3 QG ARG 66 - HB3 GLU 413 lone 1 75 30 6 1.7-14.2 2417/3.0=2, ~1289=2, ~1290=1 HG LEU 45 - HB3 GLU 381 far 1 48 3 - 3.0-31.8 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 5.7-17.1 QB ALA 95 - HB3 GLU 413 far 0 46 0 - 6.6-13.3 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.7-8.5 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 8.2-11.2 QB ALA 43 - HB3 GLU 413 far 0 52 0 - 8.3-20.0 HG12 ILE 100 - HB3 GLU 413 far 0 70 0 - 8.5-23.1 QG ARG 74 - HB3 GLU 381 far 0 86 0 - 8.8-19.7 QB ALA 43 - HB3 GLU 381 far 0 61 0 - 9.0-19.9 QG ARG 74 - HB3 GLU 413 far 0 75 0 - 9.5-24.0 QB ALA 95 - HB3 GLU 113 far 0 46 0 - 9.8-12.4 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 9 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 - 3.9-7.3 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.1-6.7 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.4-8.9 QG ARG 74 - HB3 GLU 341 far 0 93 0 - 8.0-34.3 HG LEU 45 - HB3 ARG 374 far 0 63 0 - 8.4-38.2 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 9.3-12.4 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 3 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB3 GLU 341 far 0 78 0 - 5.5-31.0 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 7.9-9.0 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 22 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 3.7-5.7 QE MET 83 - HB2 ARG 74 far 0 63 0 - 3.9-4.5 QB ARG 48 - HB3 GLU 413 far 0 57 0 - 4.3-16.6 HG LEU 86 - HB3 GLU 381 far 0 85 0 - 5.1-23.0 HB3 GLU 41 - HB3 GLU 381 far 0 84 0 - 5.5-31.0 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 5.8-9.1 HG3 PRO 112 - HB3 GLU 413 far 0 56 0 - 6.9-12.5 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 7.2-10.3 HG LEU 84 - HB3 GLU 413 far 0 61 0 - 7.4-18.9 QE MET 83 - HB3 GLU 81 far 0 48 0 - 7.6-8.6 QB ARG 48 - HB3 GLU 381 far 0 67 0 - 7.7-24.6 HG LEU 87 - HB3 GLU 381 far 0 84 0 - 7.7-21.8 HG LEU 87 - HB3 GLU 413 far 0 73 0 - 7.8-17.2 HG LEU 84 - HB3 GLU 113 far 0 61 0 - 8.3-14.5 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 8.4-9.2 HG LEU 84 - HB3 GLU 381 far 0 71 0 - 8.4-18.8 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 8.7-10.0 HG LEU 86 - HB3 GLU 413 far 0 75 0 - 9.2-20.5 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 9.4-11.4 HG3 PRO 112 - HB3 GLU 381 far 0 65 0 - 9.4-17.1 HB ILE 100 - HB3 GLU 413 far 0 67 0 - 9.7-22.5 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 0 assignments used, quality = 0.00: Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.35 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.54: H LEU 73 + QD ARG 74 OK 54 89 100 60 4.0-5.4 289/5.2=59, ~2663=3 H ARG 78 - QD ARG 74 far 0 87 0 - 7.0-8.1 Violated in 1 structures by 0.01 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 - 6.9-7.6 Violated in 20 structures by 3.47 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 5.35 A increased from 4.76 A): 1 out of 5 assignments used, quality = 0.78: H TRP 72 + HA ARG 74 OK 78 93 100 84 4.5-5.3 291/3.0=83, 237/1265=8 HZ2 TRP 72 - HA ARG 374 far 0 100 0 - 8.7-28.6 H GLU 67 - HA ARG 74 far 0 63 0 - 9.1-10.3 QE PHE 47 - HA ARG 74 far 0 98 0 - 9.2-10.5 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 9.5-10.1 Violated in 1 structures by 0.00 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 0 97 0 - 5.9-6.8 H LEU 84 - HB3 ARG 74 far 0 97 0 - 8.8-9.5 Violated in 20 structures by 2.61 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 5 assignments used, quality = 0.00: H LEU 84 - HG LEU 345 far 0 43 0 - 5.6-33.7 H CYS 49 - HG LEU 45 far 0 60 0 - 5.9-8.0 H ARG 78 - QG ARG 74 far 0 100 0 - 7.0-7.7 H LEU 84 - QG ARG 74 far 0 83 0 - 8.3-8.9 H ARG 78 - HG LEU 345 far 0 60 0 - 9.6-39.6 Violated in 20 structures by 2.27 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): 2 out of 4 assignments used, quality = 1.00: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 70 + HD2 PRO 75 OK 75 83 95 96 2.1-4.1 3.0/2682=43, ~2678=27...(14) QD ARG 74 - HD2 PRO 75 far 2 97 3 - 3.9-5.6 HD2 ARG 44 - HD2 PRO 375 far 0 100 0 - 5.0-29.7 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 = 0.77: HB3 ARG 78 + HA PRO 75 OK 77 96 90 90 3.5-5.5 1645/1643=71...(3) HG3 ARG 70 - HA PRO 75 far 0 96 0 - 6.3-7.2 Violated in 4 structures by 0.16 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 4.43 A increased from 3.73 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 84 + HD3 PRO 75 OK 100 100 100 100 3.8-4.5 2.1/8315=97, ~3006=57...(4) HB3 ARG 74 + HD3 PRO 75 OK 75 76 100 99 4.3-4.7 2684/1.8=90, 4.8=80...(4) HG LEU 87 - HD3 PRO 75 far 0 96 0 - 7.0-8.5 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 9.0-12.6 HB3 GLU 41 - HD3 PRO 375 far 0 71 0 - 9.5-34.7 HG LEU 87 - HD3 PRO 375 far 0 96 0 - 9.8-23.8 HG LEU 86 - HD3 PRO 375 far 0 92 0 - 9.9-24.6 Violated in 0 structures by 0.00 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 1 out of 6 assignments used, quality = 1.00: HG3 ARG 70 + HD3 PRO 75 OK 100 100 100 100 2.9-3.8 2682/1.8=78...(13) ?HB3 LEU 73 - HD3 PRO 75 far 1 58 3 - 4.4-6.3 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.9-9.0 HB2 ARG 44 - HD3 PRO 375 far 0 60 0 - 8.4-31.0 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 9.3-10.0 QB ALA 63 - HD3 PRO 375 far 0 87 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.45: HB2 LEU 73 + HD3 PRO 75 OK 45 95 50 94 3.9-6.2 1.8/2681=63, 4.6/2704=56...(5) ?HB3 LEU 73 - HD3 PRO 75 far 16 91 18 - 4.4-6.3 Violated in 16 structures by 0.83 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HD3 PRO 75 OK 100 100 100 100 1.8-2.5 8315=100, 3006/1.8=73...(13) ?HB3 LEU 73 - HD3 PRO 75 far 2 95 3 - 4.4-6.3 QD1 LEU 87 - HD3 PRO 75 far 0 100 0 - 5.1-7.3 QD2 LEU 45 - HD3 PRO 375 far 0 92 0 - 6.3-28.2 QD1 LEU 87 - HD3 PRO 375 far 0 100 0 - 9.7-19.3 Violated in 0 structures by 0.00 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.50 A increased from 5.08 A): 1 out of 2 assignments used, quality = 0.74: ?HB3 LEU 73 + HD3 PRO 75 OK 74 100 75 98 4.4-6.3 999/2704=91, 753/2703=44...(6) QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 8.2-9.7 Violated in 17 structures by 0.41 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: HG3 ARG 70 + HD2 PRO 75 OK 100 100 100 100 2.7-4.4 2594=81, 2678/1.8=76...(13) HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 7.6-9.4 HB2 ARG 44 - HD2 PRO 375 far 0 60 0 - 7.7-31.6 Violated in 1 structures by 0.01 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.91: QD1 LEU 84 + HD2 PRO 75 OK 91 93 98 100 3.3-4.1 3006=93, 8315/1.8=90...(12) QD2 LEU 45 - HD2 PRO 375 far 0 73 0 - 5.5-29.0 QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 6.6-8.6 Violated in 1 structures by 0.05 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.62: HB3 ARG 74 + HD2 PRO 75 OK 62 76 100 82 3.0-3.7 4.8=52, 4.0/2706=39...(4) HG LEU 84 - HD2 PRO 75 far 0 100 0 - 5.1-6.1 HB3 GLU 41 - HD2 PRO 375 far 0 71 0 - 8.2-35.3 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 8.6-10.0 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 10.0-24.2 Violated in 0 structures by 0.00 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 3 out of 6 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 2.4-4.5 2.5/2687=50, 2.5/2682=49...(15) QB GLU 76 + HD2 PRO 75 OK 30 100 35 85 4.1-4.6 3.2/310=40, 1017/304=24...(7) HB2 GLU 81 - HD2 PRO 375 far 0 87 0 - 7.5-18.8 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 8.6-9.9 HB2 GLU 113 - HD2 PRO 375 far 0 81 0 - 9.5-25.2 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 - 7.8-9.1 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 = 1.00: HA ARG 70 + HD2 PRO 75 OK 100 100 100 100 2.9-3.8 2688/1.8=77...(11) Violated in 1 structures by 0.02 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD3 PRO 75 OK 99 99 100 100 1.8-2.4 2996/8315=74...(13) Violated in 0 structures by 0.00 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 4 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 - 5.3-6.1 HA ARG 46 - HD3 PRO 375 far 0 81 0 - 7.6-31.9 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 8.3-9.4 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): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 - HA PRO 75 far 0 100 0 - 4.9-6.4 QB ARG 66 - HA PRO 75 far 0 99 0 - 8.5-10.7 Violated in 20 structures by 2.28 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 - 4.6-6.8 HB3 ARG 74 - HA PRO 75 far 0 99 0 - 4.9-5.4 HG LEU 87 - HA PRO 75 far 0 100 0 - 8.1-9.4 HG LEU 86 - HA PRO 75 far 0 100 0 - 8.5-11.8 Violated in 20 structures by 1.27 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.84: QG2 VAL 77 + HA PRO 75 OK 84 95 100 89 3.2-3.7 1007/3.5=51...(5) QG1 VAL 77 - HA PRO 75 far 2 100 3 - 4.4-5.9 QD2 LEU 86 - HA PRO 375 far 0 98 0 - 7.5-22.0 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 8.4-9.8 QG1 VAL 88 - HA PRO 75 far 0 99 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.98: QD1 LEU 84 + HA PRO 75 OK 98 98 100 100 3.1-4.3 3007=97, 2697/2.2=82...(7) QD1 LEU 87 - HA PRO 75 far 0 98 0 - 5.9-7.3 QD2 LEU 45 - HA PRO 375 far 0 85 0 - 8.6-29.5 Violated in 1 structures by 0.01 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.82 A increased from 3.06 A): 1 out of 4 assignments used, quality = 0.78: HB2 LYS 80 + QB PRO 75 OK 78 100 100 78 2.5-3.9 3.3/2879=42...(4) QB ARG 66 - QB PRO 75 far 0 99 0 - 6.3-8.5 HB2 LYS 80 - QB PRO 375 far 0 100 0 - 8.7-18.7 QB ARG 66 - QB PRO 375 far 0 99 0 - 9.1-16.6 Violated in 1 structures by 0.01 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.97: QD1 LEU 84 + QB PRO 75 OK 97 98 100 99 1.8-3.4 8315/2.9=77, 3007/2.2=65...(7) QD1 LEU 87 - QB PRO 75 far 0 98 0 - 5.3-7.0 QD2 LEU 45 - QB PRO 375 far 0 85 0 - 6.5-24.7 QD1 LEU 87 - QB PRO 375 far 0 98 0 - 8.1-17.3 QD1 LEU 65 - QB PRO 75 far 0 100 0 - 10.0-11.8 Violated in 1 structures by 0.02 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 - 7.0-10.8 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 16 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 19 58 35 92 3.2-6.1 3.0/1217=65, ~3301=27...(7) HA PRO 112 - HG LEU 93 far 4 73 5 - 2.1-8.2 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.1-7.3 HA ARG 46 - QG PRO 375 far 0 81 0 - 6.0-28.1 HA GLN 71 - QG PRO 75 far 0 76 0 - 6.2-7.0 HB3 SER 79 - QG PRO 75 far 0 100 0 - 6.6-7.8 HB3 SER 111 - HG LEU 93 far 0 95 0 - 7.5-12.0 HA PRO 112 - HG LEU 393 far 0 73 0 - 7.7-19.5 HA ILE 100 - HG LEU 93 far 0 94 0 - 7.9-11.9 HB3 SER 111 - HG LEU 393 far 0 95 0 - 8.6-23.0 QA GLY 121 - HG LEU 393 far 0 66 0 - 8.8-22.1 HB3 SER 79 - QG PRO 375 far 0 100 0 - 9.1-21.4 HB3 SER 111 - QG PRO 375 far 0 99 0 - 9.5-21.9 HB3 SER 111 - QG PRO 75 far 0 99 0 - 9.5-12.4 QA GLY 121 - HG LEU 93 far 0 66 0 - 9.6-13.7 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 4 assignments used, quality = 0.97: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100 HD3 ARG 70 - QB PRO 75 far 4 71 5 - 3.9-6.9 HD2 ARG 44 - QB PRO 375 far 2 99 3 - 4.9-26.3 QD ARG 74 - QB PRO 75 far 0 99 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 HD3 ARG 70 + QG PRO 75 OK 41 83 50 98 2.1-5.2 ~2682=38, 2675/2.2=37...(13) HD2 ARG 44 - QG PRO 375 far 5 100 5 - 4.3-25.3 QD ARG 74 - QG PRO 75 far 0 97 0 - 5.3-6.8 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.36 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.97: H LEU 73 + HD3 PRO 75 OK 97 100 98 99 4.8-5.3 290/2704=82, 4.0/2679=67...(5) Violated in 4 structures by 0.05 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD3 PRO 75 OK 100 100 100 100 3.2-4.0 2706/1.8=69, 4.8=62...(14) Violated in 0 structures by 0.00 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 4.0-4.2 310/1.8=93, 2719/2.2=86...(8) Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.36 A increased from 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD2 PRO 75 OK 100 100 100 100 3.7-4.3 2704/1.8=83, 4.8=75...(12) Violated in 0 structures by 0.00 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 - 5.8-6.2 Violated in 20 structures by 1.32 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.75: H ARG 78 + HA PRO 75 OK 75 83 100 90 2.8-3.2 1738/2694=54, 306/3.5=46...(4) H LEU 84 - HA PRO 75 poor 19 100 28 69 4.5-5.3 3025/3007=54, 1647/1643=32 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 3.1-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 4.19 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 1.6-4.1 766/2.1=80, 3294/2.1=75...(11) H LEU 62 - HG LEU 93 far 0 85 0 - 6.9-11.3 H LEU 45 - QG PRO 375 far 0 71 0 - 7.2-27.4 Violated in 0 structures by 0.00 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 3.2-3.6 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 10 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 92 95 100 98 2.4-2.5 3.2=70, 425/424=31...(18) QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 4.1-8.3 QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 4.8-7.1 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 5.4-6.3 QD1 ILE 100 - HG13 ILE 400 far 0 99 0 - 6.1-13.9 QG2 ILE 100 - HG13 ILE 400 far 0 95 0 - 6.8-16.6 QD2 LEU 118 - HG13 ILE 400 far 0 63 0 - 9.3-22.2 QQG VAL 104 - HG13 ILE 400 far 0 92 0 - 9.5-17.0 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 9.7-11.3 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 5 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 0 99 0 - 4.9-7.4 HG12 ILE 100 - QD1 ILE 400 far 0 100 0 - 6.4-13.8 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 7.0-10.9 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 9.3-12.1 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 2 assignments used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 HG13 ILE 100 - QD1 ILE 400 far 0 99 0 - 6.1-13.9 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 4 assignments used, quality = 0.00: QD1 LEU 65 - QD1 ILE 100 far 0 98 0 - 7.8-10.6 QD2 LEU 89 - QD1 ILE 100 far 0 71 0 - 8.3-10.2 QD1 LEU 65 - QD1 ILE 400 far 0 98 0 - 9.4-12.4 QD2 LEU 89 - QD1 ILE 400 far 0 71 0 - 9.8-15.2 Violated in 20 structures by 5.39 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 0 out of 14 assignments used, quality = 0.00: HB3 PRO 58 - QD1 ILE 100 poor 19 97 33 61 2.6-5.3 232/3485=31...(6) QB GLU 99 - QD1 ILE 100 far 4 85 5 - 3.6-4.4 HB2 GLN 101 - QD1 ILE 100 far 0 99 0 - 4.4-5.5 HB3 PRO 58 - QD1 ILE 400 far 0 97 0 - 5.4-13.3 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 6.0-11.2 QB GLU 99 - QD1 ILE 400 far 0 85 0 - 6.0-14.2 HB2 GLN 101 - QD1 ILE 400 far 0 99 0 - 6.4-14.8 HG3 GLN 101 - QD1 ILE 100 far 0 96 0 - 6.7-7.8 HG3 GLN 101 - QD1 ILE 400 far 0 96 0 - 8.1-16.9 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 8.4-9.6 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 8.8-12.6 QG PRO 126 - QD1 ILE 400 far 0 100 0 - 9.6-20.4 QB GLN 105 - QD1 ILE 400 far 0 57 0 - 9.8-18.2 HB2 GLU 125 - QD1 ILE 400 far 0 99 0 - 9.8-20.1 Violated in 16 structures by 0.34 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 9 assignments used, quality = 0.98: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 1.8-3.2 2.3/2728=63, 3386/2.1=50...(20) HB VAL 119 + QD1 ILE 100 OK 41 73 85 66 2.5-4.9 ~3953=32, ~1610=26...(4) HG2 PRO 97 - QD1 ILE 400 far 0 97 0 - 5.1-13.8 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 6.7-10.7 QG GLU 125 - QD1 ILE 400 far 0 97 0 - 7.4-18.7 HB VAL 119 - QD1 ILE 400 far 0 73 0 - 7.5-15.0 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 9.0-11.5 HB2 GLN 64 - QD1 ILE 400 far 0 97 0 - 9.1-15.2 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.05 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 3.6-5.1 3.0/2728=93, 3396=88...(18) HB2 PRO 97 - QD1 ILE 400 far 7 97 8 - 3.5-14.5 HB3 PHE 50 - QD1 ILE 400 far 0 78 0 - 9.6-15.0 Violated in 1 structures by 0.00 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.5-2.1 1.8/2731=50, 2.3/2726=44...(21) QD ARG 103 - QD1 ILE 100 far 0 99 0 - 4.3-7.7 HD3 PRO 97 - QD1 ILE 400 far 0 100 0 - 5.5-12.4 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 6.4-9.9 QD ARG 124 - QD1 ILE 400 far 0 89 0 - 7.4-18.5 HB2 PHE 50 - QD1 ILE 400 far 0 81 0 - 8.3-14.0 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 2 assignments used, quality = 0.96: QD ARG 123 + QD1 ILE 100 OK 96 100 100 96 1.7-4.0 4026=73, 4.2/3484=29...(12) QD ARG 123 - QD1 ILE 400 far 0 100 0 - 4.8-11.7 Violated in 2 structures by 0.01 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 5.27 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.89: HA VAL 119 + QD1 ILE 100 OK 89 92 100 97 3.4-5.2 ~3953=59, 3948/3472=56...(5) HA VAL 119 - QD1 ILE 400 far 0 92 0 - 7.7-16.4 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 16 assignments used, quality = 1.00: HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 2.5-3.1 1.8/2728=80, 3412=52...(22) HA GLU 54 + QD1 ILE 100 OK 27 92 53 56 1.6-5.2 2183/3485=38...(3) HD3 PRO 58 - QD1 ILE 400 far 7 100 8 - 3.2-12.9 HD3 PRO 58 - QD1 ILE 100 far 7 100 8 - 3.9-6.0 HD3 PRO 98 - QD1 ILE 400 far 4 85 5 - 2.7-15.3 HA GLU 54 - QD1 ILE 400 far 2 92 3 - 4.0-11.3 HD2 PRO 97 - QD1 ILE 400 far 0 100 0 - 4.3-11.5 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 5.3-6.2 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 7.5-8.5 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 7.5-8.5 HA GLU 113 - QD1 ILE 400 far 0 87 0 - 7.7-16.3 HA3 GLY 94 - QD1 ILE 400 far 0 63 0 - 8.0-14.8 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 8.7-12.4 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 9.9-15.5 QA GLY 128 - QD1 ILE 400 far 0 78 0 - 10.0-24.1 HD2 PRO 126 - QD1 ILE 400 far 0 99 0 - 10.0-21.4 Violated in 0 structures by 0.00 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 4.15 A increased from 3.49 A): 1 out of 3 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 3.9-4.1 4.2=100 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 7.9-9.8 HA ILE 100 - QD1 ILE 400 far 0 99 0 - 8.7-16.4 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 3.0-3.5 3.9=94, 1617/3.2=65...(17) Violated in 0 structures by 0.00 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 2.3-3.2 1005=97, 1011/1.8=85...(6) 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 2.1-2.7 3.2=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 2.2-4.2 1011=99, 1005/1.8=90...(5) Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 4.04 A increased from 3.40 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 3.6-4.0 3.7=100 HB2 PRO 38 - HA GLU 376 far 0 81 0 - 9.6-40.0 HG2 GLU 41 - HA GLU 376 far 0 63 0 - 9.9-39.5 Violated in 1 structures by 0.00 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.71 A increased from 3.50 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.5-3.7 3.7=100 HG2 GLU 81 - HA GLU 376 far 0 73 0 - 8.5-24.4 Violated in 0 structures by 0.00 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.3 2.5=100 HG2 GLU 41 - QB GLU 376 far 0 63 0 - 8.9-36.0 HB2 PRO 38 - QB GLU 376 far 0 81 0 - 9.4-37.3 HG2 PRO 40 - QB GLU 376 far 0 81 0 - 9.9-32.2 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 2 assignments used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.4-2.5 2.5=100 HG2 GLU 81 - QB GLU 376 far 0 73 0 - 8.1-20.6 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 6 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.6-4.0 3.7=100 HA ARG 103 - QG GLU 125 far 2 71 3 - 3.7-13.9 HA ARG 103 - QG GLU 425 far 0 71 0 - 6.6-30.7 HA LEU 118 - QG GLU 125 far 0 81 0 - 6.8-13.6 HA LEU 118 - QG GLU 425 far 0 81 0 - 8.6-30.7 HA GLU 60 - QG GLU 425 far 0 50 0 - 9.3-20.9 Violated in 3 structures by 0.01 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.86 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 3.5-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 8 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 - 4.4-17.9 QG GLN 105 - QG GLU 425 far 0 80 0 - 5.1-25.4 HB2 PRO 98 - QG GLU 425 far 0 81 0 - 5.9-25.8 HG2 GLU 60 - QG GLU 425 far 0 74 0 - 6.9-22.4 QG GLN 105 - QG GLU 125 far 0 80 0 - 7.9-17.2 HG2 GLN 101 - QG GLU 425 far 0 64 0 - 8.9-25.4 HG2 GLN 101 - QG GLU 125 far 0 64 0 - 9.0-17.9 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 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 4.25 A increased from 3.58 A): 2 out of 15 assignments used, quality = 1.00: QG2 VAL 77 + HG3 GLU 76 OK 100 100 100 100 3.1-4.1 8159=89, ~2779=67...(9) QG1 VAL 77 + HG3 GLU 76 OK 70 93 75 100 3.0-5.8 2779/1.8=91, 2.1/8159=65...(7) QD2 LEU 122 - QG GLU 125 far 5 60 8 - 2.1-8.2 QD1 LEU 122 - QG GLU 125 far 2 62 3 - 3.4-10.0 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 4.9-8.8 QQG VAL 104 - QG GLU 125 far 0 68 0 - 6.3-11.8 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 6.7-10.7 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 6.9-13.1 QQG VAL 104 - QG GLU 425 far 0 68 0 - 7.0-20.7 QD2 LEU 122 - QG GLU 425 far 0 60 0 - 7.1-26.5 QG2 ILE 100 - QG GLU 425 far 0 76 0 - 7.3-21.0 QD1 ILE 100 - QG GLU 425 far 0 78 0 - 7.4-18.7 QD1 LEU 122 - QG GLU 425 far 0 62 0 - 7.8-24.9 QD2 LEU 118 - QG GLU 425 far 0 50 0 - 8.4-26.1 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 3 assignments used, quality = 1.00: QG2 VAL 77 + HG2 GLU 76 OK 98 100 100 99 2.1-2.9 2.1/2779=66, 8159/1.8=55...(9) QG1 VAL 77 + HG2 GLU 76 OK 68 93 75 97 2.5-4.7 2779=79, ~8159=36...(8) 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 5 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 3.2-4.2 1015/1.8=90, 1017/2.5=85...(5) H ARG 123 - QG GLU 125 far 3 62 5 - 4.8-8.0 H ARG 123 - QG GLU 425 far 0 62 0 - 8.1-28.0 H ALA 117 - QG GLU 125 far 0 54 0 - 9.5-16.5 H ALA 117 - QG GLU 425 far 0 54 0 - 9.5-28.6 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 3.5-3.8 3.9=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 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 4.37 A increased from 3.88 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 3.2-4.2 1024=100, 1738/2.1=80...(8) H LEU 84 - HB VAL 77 far 0 83 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 10 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.6-4.9 147/8196=86...(12) H PHE 50 - QG1 VAL 388 far 2 70 3 - 3.7-16.2 HE22 GLN 59 - QG1 VAL 388 far 0 99 0 - 5.7-11.6 H LEU 96 - QG1 VAL 388 far 0 91 0 - 6.2-15.1 H PHE 50 - QG1 VAL 88 far 0 70 0 - 6.7-9.3 QD PHE 92 - QG1 VAL 388 far 0 100 0 - 6.7-9.3 HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 7.2-8.3 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 7.5-10.3 H LEU 96 - QG1 VAL 88 far 0 91 0 - 8.6-10.4 HZ PHE 92 - QG1 VAL 388 far 0 62 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 5.50 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.76: QD PHE 47 + QG1 VAL 88 OK 76 84 90 100 3.9-5.7 8237/2.1=100, ~316=78...(11) QD PHE 47 - QG1 VAL 388 far 0 84 0 - 7.2-13.1 Violated in 11 structures by 0.20 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 2 out of 11 assignments used, quality = 1.00: QE PHE 47 + QG1 VAL 88 OK 99 99 100 100 2.3-4.1 2.2/8203=87, 316/2.1=86...(20) H GLU 67 + QG1 VAL 88 OK 41 93 45 100 4.2-5.5 3.9/3147=70, 3.6/2430=63...(10) QE PHE 47 - QG1 VAL 388 far 0 99 0 - 6.2-12.3 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 7.1-8.1 H GLU 67 - QG1 VAL 388 far 0 93 0 - 8.2-12.4 H TRP 72 - QG1 VAL 88 far 0 62 0 - 8.6-9.7 HH2 TRP 72 - QG1 VAL 388 far 0 73 0 - 8.7-17.2 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 8.7-10.7 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 8.8-9.9 H TRP 72 - QG1 VAL 77 far 0 63 0 - 8.9-10.4 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 3.2-3.7 1737/2.1=83, 4.0=80...(11) H GLY 94 - QG1 VAL 388 far 0 88 0 - 4.4-15.1 H ALA 61 - QG1 VAL 88 far 0 100 0 - 6.1-8.1 H GLY 94 - QG1 VAL 88 far 0 88 0 - 6.4-7.5 H ALA 61 - QG1 VAL 388 far 0 100 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 4.44 A increased from 3.95 A): 1 out of 6 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 2.4-4.2 4.3=100 H CYS 49 - QG1 VAL 388 far 2 88 3 - 3.8-17.6 H LEU 84 - QG1 VAL 88 far 0 100 0 - 6.4-7.3 H LEU 84 - QG1 VAL 77 far 0 100 0 - 7.0-9.7 H CYS 49 - QG1 VAL 88 far 0 88 0 - 7.7-10.0 H ARG 108 - QG1 VAL 88 far 0 62 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 2.1-3.2 4.1=93, 3159/2.1=62...(13) H SER 79 - QG1 VAL 77 far 0 99 0 - 4.7-7.1 H LEU 68 - QG1 VAL 88 far 0 82 0 - 5.0-6.8 H ALA 116 - QG1 VAL 88 far 0 65 0 - 5.7-7.1 H LEU 89 - QG1 VAL 388 far 0 70 0 - 7.6-12.1 H ALA 116 - QG1 VAL 388 far 0 65 0 - 7.9-12.3 H LEU 68 - QG1 VAL 388 far 0 82 0 - 9.6-13.1 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 4.9-5.6 1035/1729=84...(9) Violated in 2 structures by 0.01 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG1 VAL 88 OK 97 97 100 100 1.7-3.4 945=92, 944/2.1=73...(25) H ARG 66 - QG1 VAL 388 far 0 97 0 - 7.7-11.3 Violated in 0 structures by 0.00 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 3.5-3.8 4.0=94, 3161/2.1=84...(17) H VAL 88 - QG1 VAL 388 far 0 97 0 - 8.2-13.2 Violated in 0 structures by 0.00 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.5-3.9 1169=99, 2317/8196=66...(14) H PHE 92 - QG1 VAL 388 far 0 100 0 - 5.5-12.8 Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 5.50 A increased from 4.82 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 4.7-5.7 1007/2.1=99, 294/2763=89...(7) Violated in 4 structures by 0.03 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 3.0=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 3.5-3.5 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 3.0-3.5 1016=95, 1737/2.1=85...(10) Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 4.57 A increased from 3.66 A): 2 out of 3 assignments used, quality = 0.97: HG2 ARG 78 + HB VAL 77 OK 85 90 95 99 3.7-5.5 2.9/2776=71, 1.8/2792=55...(9) QE MET 83 + HB VAL 77 OK 83 97 95 90 3.9-5.5 1645/2776=62...(7) HB3 ARG 74 - HB VAL 77 far 0 95 0 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.74: HB3 ARG 78 + HB VAL 77 OK 74 100 75 99 3.4-6.1 1729/2.1=81...(9) HB3 LYS 80 - HB VAL 77 far 0 71 0 - 9.9-12.4 Violated in 17 structures by 0.65 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 - 9.2-10.4 Violated in 20 structures by 6.34 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 9 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 7 95 8 - 2.8-8.0 HG3 GLU 113 - QG1 VAL 388 far 0 95 0 - 4.2-9.2 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 5.3-7.9 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 7.9-8.8 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.5-11.0 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 8.5-13.5 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 8.6-9.8 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 9.1-12.5 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 12 assignments used, quality = 0.55: HG2 GLU 76 + QG1 VAL 77 OK 55 85 75 87 2.5-4.7 ~8159=26, 2754/2.1=26...(9) HG2 GLU 85 - QG1 VAL 88 poor 15 77 20 - 3.3-4.7 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 6.3-8.2 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 7.0-9.8 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.1-8.9 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 7.9-14.2 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.0-10.6 HG2 GLU 85 - QG1 VAL 388 far 0 77 0 - 8.2-11.8 HG2 GLN 101 - QG1 VAL 388 far 0 99 0 - 8.2-17.4 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 8.5-10.9 HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 9.2-14.4 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 9.3-13.0 Violated in 7 structures by 0.39 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 3.2-4.4 2946/1.8=94, ~2953=68...(8) Violated in 0 structures by 0.00 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.9-3.9 3.9=100 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 2.0-3.6 3.9=100 HE2 LYS 80 - HB3 ARG 78 far 2 78 3 - 5.4-8.6 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 2.3-3.0 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 5 assignments used, quality = 1.00: QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 2.6-4.4 1729/2.9=69...(14) QG1 VAL 77 + HG3 ARG 78 OK 91 99 93 99 2.7-4.4 2.1/2792=45, 4.3/2831=42...(14) QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 7.5-10.0 QD2 LEU 86 - HG3 ARG 378 far 0 99 0 - 8.0-26.1 Violated in 0 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 2.4-3.6 4.1=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 2.5-4.0 4.1=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 3 assignments used, quality = 0.00: HA PRO 97 - HB3 GLU 53 far 0 56 0 - 5.7-8.4 HA HIS 51 - HB3 GLU 53 far 0 58 0 - 6.2-9.1 HA HIS 51 - HB3 GLU 353 far 0 58 0 - 9.6-17.6 Violated in 20 structures by 2.33 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 7 assignments used, quality = 0.96: 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 59 97 65 94 1.9-5.2 1645/2.9=54, 1642/3.0=35...(14) QB LEU 84 - HG3 ARG 78 far 0 60 0 - 6.4-10.4 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 7.1-11.4 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 7.1-10.5 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 7.5-10.1 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.50 A increased from 5.30 A): 1 out of 1 assignment used, quality = 0.95: HB VAL 77 + HG3 ARG 78 OK 95 100 95 100 2.3-6.3 2776/2.9=90, ~1729=68...(12) Violated in 6 structures by 0.07 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 2.2-2.9 3.0=100 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 9.6-12.4 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 3 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 - 7.1-10.9 HE2 LYS 80 - HD3 ARG 378 far 0 95 0 - 8.1-23.2 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 HB3 TRP 72 - HD3 ARG 366 far 0 57 0 - 9.0-24.8 HB3 TRP 72 - HD2 ARG 366 far 0 54 0 - 9.7-23.1 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 = 0.98: 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 75 97 83 94 1.6-5.3 1642/1.8=57, 1645/3.9=52...(9) HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 5.0-8.7 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 6.1-9.8 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 6.3-10.8 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 6.4-9.2 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 8.1-11.0 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 3 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.9-3.8 3.9=100 HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 9.7-12.8 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 2.2-2.9 3.0=100 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 6.6-11.4 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 3 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.9-3.9 3.9=100 HG3 ARG 70 - HD3 ARG 78 far 0 100 0 - 8.3-13.8 Violated in 1 structures by 0.01 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 poor 17 98 25 70 4.5-6.5 2809/1.8=51, 3062/2812=40 Violated in 20 structures by 0.82 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 5.10 A increased from 4.80 A): 2 out of 6 assignments used, quality = 0.99: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 2.8-5.2 1729/3.9=74...(12) QG1 VAL 77 + HD3 ARG 78 OK 68 99 70 98 2.5-6.2 4.3/1021=51, ~2792=43...(11) QD2 LEU 86 - HD3 ARG 78 far 0 99 0 - 6.6-8.4 QD2 LEU 86 - HD3 ARG 378 far 0 99 0 - 8.7-26.5 QG1 VAL 88 - HD3 ARG 78 far 0 97 0 - 9.7-13.1 Violated in 2 structures by 0.00 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 3 out of 33 assignments used, quality = 0.98: HG3 MET 83 + HD2 ARG 78 OK 95 99 98 98 2.8-5.0 3.3/1642=67, 2953/3.9=60...(7) QB GLU 67 + HD3 ARG 66 OK 45 48 95 99 2.3-6.2 2235/2.5=82, ~949=46...(7) QB GLU 67 + HD2 ARG 66 OK 39 46 85 99 2.2-5.9 2235/2.5=82, ~2459=42...(8) HB2 LEU 68 - HD2 ARG 66 far 1 51 3 - 5.0-10.8 QB GLU 114 - HD3 ARG 366 far 1 34 3 - 2.8-18.4 QB GLU 114 - HD2 ARG 366 far 1 32 3 - 4.2-18.9 QB GLU 114 - HD2 ARG 66 far 1 32 3 - 4.8-14.7 QB GLU 114 - HD3 ARG 66 far 0 34 0 - 5.6-14.5 QB GLU 85 - HD3 ARG 366 far 0 50 0 - 5.8-16.8 HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 5.8-9.8 QG GLU 90 - HD3 ARG 366 far 0 70 0 - 6.1-17.1 QB GLU 85 - HD2 ARG 366 far 0 48 0 - 6.2-16.9 QG GLU 90 - HD2 ARG 366 far 0 67 0 - 6.3-15.7 HB3 GLN 64 - HD3 ARG 366 far 0 70 0 - 6.4-21.1 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 6.5-9.0 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 6.5-10.8 HB3 GLN 64 - HD2 ARG 366 far 0 68 0 - 6.7-19.6 HB2 LEU 68 - HD2 ARG 366 far 0 51 0 - 6.8-18.7 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 6.9-9.9 QB GLU 85 - HD2 ARG 66 far 0 48 0 - 7.0-10.3 HB2 LEU 68 - HD3 ARG 366 far 0 53 0 - 7.0-20.3 QB GLU 67 - HD2 ARG 366 far 0 46 0 - 7.1-15.9 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 7.2-11.5 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 7.7-11.6 QB GLU 85 - HD3 ARG 66 far 0 50 0 - 7.9-11.1 QB GLU 67 - HD3 ARG 366 far 0 48 0 - 8.0-17.4 HB2 GLU 60 - HD3 ARG 366 far 0 55 0 - 8.7-18.7 QG GLU 90 - HD2 ARG 378 far 0 100 0 - 8.9-29.1 HB2 GLU 60 - HD2 ARG 366 far 0 53 0 - 9.1-17.9 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 9.3-13.6 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 9.5-13.2 QG GLU 53 - HD2 ARG 366 far 0 64 0 - 9.5-21.5 QG GLU 53 - HD3 ARG 366 far 0 67 0 - 9.6-22.1 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 25 assignments used, quality = 0.98: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.6-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 75 97 83 94 2.9-4.2 1645/2806=49, 1642=48...(9) QB ARG 48 - HD3 ARG 366 far 9 71 13 - 1.6-19.8 QB ARG 48 - HD2 ARG 366 far 7 68 10 - 2.3-18.6 QB LEU 84 - HD2 ARG 66 far 2 34 5 - 3.5-6.5 QB LEU 84 - HD3 ARG 66 far 0 35 0 - 4.4-7.4 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 5.8-8.0 QB LEU 84 - HD3 ARG 366 far 0 35 0 - 6.1-14.0 HG LEU 87 - HD3 ARG 366 far 0 45 0 - 6.2-18.9 QB LEU 84 - HD2 ARG 366 far 0 34 0 - 6.2-15.0 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 6.4-8.7 HG LEU 87 - HD2 ARG 366 far 0 43 0 - 6.9-17.3 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 7.2-10.4 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 7.2-9.1 QE MET 83 - HD2 ARG 66 far 0 62 0 - 7.8-11.4 HG LEU 86 - HD3 ARG 366 far 0 50 0 - 8.0-20.1 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 8.1-10.0 HB2 LEU 45 - HD2 ARG 366 far 0 34 0 - 8.2-26.5 HB2 LEU 45 - HD3 ARG 366 far 0 35 0 - 8.5-27.9 HG LEU 86 - HD2 ARG 366 far 0 48 0 - 8.8-18.8 QE MET 83 - HD3 ARG 66 far 0 65 0 - 8.9-11.9 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 9.4-11.9 HG LEU 86 - HD2 ARG 66 far 0 48 0 - 9.5-15.5 HB2 LEU 86 - HD3 ARG 366 far 0 52 0 - 9.7-19.5 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 10.0-12.6 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 12 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 5.4-9.5 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 6.5-10.1 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 6.6-10.6 HB2 ARG 44 - HD3 ARG 366 far 0 46 0 - 6.6-24.9 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 6.9-20.8 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 7.2-19.9 HB2 ARG 44 - HD2 ARG 366 far 0 44 0 - 8.0-23.4 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 22 assignments used, quality = 0.99: HB3 ARG 78 + HD2 ARG 78 OK 99 100 100 100 2.0-3.6 3.9=83, 1.8/2807=71...(11) QB ALA 63 - HD3 ARG 66 poor 16 57 28 - 2.7-6.4 QB ALA 63 - HD2 ARG 66 poor 11 54 20 - 2.5-6.2 QB ALA 63 - HD2 ARG 366 far 3 54 5 - 3.8-13.0 QB ALA 63 - HD3 ARG 366 far 1 57 3 - 3.4-13.3 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 4.9-9.1 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 5.0-9.2 QB ALA 117 - HD3 ARG 366 far 0 66 0 - 5.9-18.0 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 6.6-10.5 HB3 LEU 68 - HD3 ARG 366 far 0 57 0 - 6.8-22.0 HB3 LEU 68 - HD2 ARG 366 far 0 54 0 - 7.0-20.4 QB ALA 117 - HD2 ARG 366 far 0 63 0 - 7.2-18.2 QB ALA 117 - HD2 ARG 66 far 0 63 0 - 7.3-15.8 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 7.6-15.0 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 7.9-10.7 HG3 ARG 70 - HD2 ARG 366 far 0 67 0 - 8.3-19.6 HG3 ARG 70 - HD2 ARG 78 far 0 100 0 - 8.9-12.7 HG3 ARG 70 - HD3 ARG 366 far 0 70 0 - 9.1-18.9 Violated in 2 structures by 0.02 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 14 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.0 3.9=89, 1.8/2806=76...(8) QB GLN 91 - HD3 ARG 366 far 5 50 10 - 1.8-16.1 QB GLN 91 - HD2 ARG 366 far 2 48 5 - 2.8-14.9 HB3 LEU 87 - HD3 ARG 366 far 0 58 0 - 5.0-18.5 HB3 LEU 87 - HD2 ARG 366 far 0 56 0 - 5.8-17.0 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 7.0-10.5 HG LEU 89 - HD3 ARG 366 far 0 41 0 - 7.7-19.2 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 7.9-14.5 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 8.1-18.0 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 8.5-10.8 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 8.6-13.1 HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 9.6-11.6 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 5.02 A increased from 4.47 A): 4 out of 22 assignments used, quality = 0.97: QG2 VAL 77 + HD2 ARG 78 OK 90 97 93 100 3.4-5.7 1729/3.9=73...(12) QG1 VAL 88 + HD2 ARG 66 OK 48 62 78 100 2.7-6.4 8199/3.2=90, 2412/2.5=76...(16) QG1 VAL 88 + HD3 ARG 66 OK 31 65 48 100 3.9-6.1 8199/3.2=90, 2412/2.5=76...(14) QG1 VAL 77 + HD2 ARG 78 OK 24 99 25 99 3.7-6.7 4.3/1020=52, ~2792=42...(11) QG1 VAL 88 - HD3 ARG 366 poor 16 65 25 - 4.7-10.5 QG1 VAL 88 - HD2 ARG 366 far 9 62 15 - 5.2-11.1 QD2 LEU 86 - HD3 ARG 366 far 0 69 0 - 6.2-15.2 QD2 LEU 118 - HD3 ARG 366 far 0 53 0 - 6.7-19.7 QD2 LEU 86 - HD2 ARG 366 far 0 66 0 - 6.7-14.8 QD2 LEU 86 - HD2 ARG 78 far 0 99 0 - 6.9-7.9 QD2 LEU 86 - HD2 ARG 378 far 0 99 0 - 8.0-25.9 QD2 LEU 118 - HD2 ARG 366 far 0 51 0 - 8.1-19.8 QQG VAL 104 - HD3 ARG 366 far 0 45 0 - 8.9-16.0 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 9.2-12.8 QD2 LEU 118 - HD2 ARG 66 far 0 51 0 - 9.3-17.1 QQG VAL 104 - HD2 ARG 66 far 0 43 0 - 9.5-14.5 QQG VAL 104 - HD2 ARG 366 far 0 43 0 - 9.9-15.1 QD2 LEU 118 - HD3 ARG 66 far 0 53 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 5.50 A increased from 4.50 A): 1 out of 9 assignments used, quality = 0.92: QD1 LEU 86 + HD2 ARG 78 OK 92 98 95 99 4.4-5.8 2801/1.8=98, 3056/2803=30 QD1 LEU 86 - HD3 ARG 366 far 0 67 0 - 8.5-16.6 QD1 LEU 86 - HD2 ARG 366 far 0 64 0 - 8.7-15.7 QD1 LEU 86 - HD2 ARG 378 far 0 98 0 - 9.1-25.4 QD1 LEU 86 - HD2 ARG 66 far 0 64 0 - 9.7-13.0 Violated in 4 structures by 0.15 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; 5.50 A increased from 5.28 A): 1 out of 1 assignment used, quality = 0.83: HA MET 83 + HD3 ARG 78 OK 83 89 100 94 2.5-5.7 3062/2801=77, ~1067=60 Violated in 7 structures by 0.04 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 - HD2 ARG 366 far 0 62 0 - 7.8-20.8 HA HIS 51 - HD3 ARG 366 far 0 65 0 - 8.5-21.7 Violated in 20 structures by 13.89 A. 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 - 7.1-11.2 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 8 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 353 far 0 63 0 - 6.2-17.2 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 6.4-14.0 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 8.6-11.1 QB ALA 117 - HB3 GLU 53 far 0 73 0 - 9.4-17.4 QB ALA 117 - HB3 GLU 353 far 0 73 0 - 9.7-18.5 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 3.01 A increased from 2.83 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QG ARG 124 - HB3 GLU 353 far 0 46 0 - 4.8-22.4 Violated in 2 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 4.49 A increased from 3.99 A): 2 out of 13 assignments used, quality = 0.99: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 2.1-4.4 1729/2.9=74...(13) QG1 VAL 77 + HG2 ARG 78 OK 49 99 50 99 1.6-5.3 4.3/2829=50, ~1729=47...(13) QD1 ILE 100 - HB3 GLU 53 far 3 65 5 - 4.4-8.6 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 5.9-13.0 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 6.7-14.9 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 6.7-11.3 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 7.3-10.4 QD2 LEU 122 - HB3 GLU 353 far 0 42 0 - 7.5-20.8 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 7.5-10.0 QD2 LEU 86 - HG2 ARG 378 far 0 99 0 - 9.3-26.4 QD1 LEU 122 - HB3 GLU 353 far 0 44 0 - 9.5-18.5 QQG VAL 104 - HB3 GLU 53 far 0 50 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 4 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 - 5.2-6.6 QB TYR 52 - HB3 GLU 353 far 0 54 0 - 5.7-12.3 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 9.8-12.6 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 2.6-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 6.9-10.1 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 2.3-3.0 2.9=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 8.2-9.2 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 6 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 2.1-3.7 1645=100, 3.3/2946=45...(16) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-3.0 2.9=100 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.0-9.1 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 7.3-9.1 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 7.7-9.2 HB2 LEU 45 - HB3 ARG 378 far 0 83 0 - 10.0-37.5 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 2.3-3.9 3.3/1645=94, 2780/1.8=84...(9) HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 8.9-11.2 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 2.6-3.2 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 5.5-7.6 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 1.8-3.3 4.7=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 - 6.0-7.5 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 1.5-2.0 4.7=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 3 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.5-4.1 1026/2.9=80, 3.0/272=78...(13) H LEU 84 - HG2 ARG 78 far 0 87 0 - 5.4-9.0 H ARG 124 - HB3 GLU 353 far 0 42 0 - 6.4-21.9 Violated in 0 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.95: H SER 79 + HG2 ARG 78 OK 95 96 100 100 3.5-4.3 1035/2.9=76, 4.9=74...(7) H GLU 60 - HB3 GLU 53 far 1 50 3 - 4.7-12.8 H GLU 60 - HB3 GLU 353 far 0 50 0 - 5.3-15.0 Violated in 0 structures by 0.00 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 2.7-4.1 4.9=83, 1026/2.9=81...(14) H LEU 84 - HG3 ARG 78 far 12 98 13 - 4.7-8.8 Violated in 0 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 99 4.2-6.0 295/2831=77, 1019/2.9=73...(6) Violated in 4 structures by 0.07 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 2.1-4.2 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 8 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 1.8-4.9 1020=95, 1026/2806=85...(13) H LEU 84 - HD2 ARG 78 far 12 98 13 - 4.6-6.9 H CYS 49 - HD3 ARG 366 far 5 65 8 - 4.8-23.2 H CYS 49 - HD2 ARG 366 far 2 62 3 - 4.3-21.9 H LEU 84 - HD2 ARG 66 far 0 64 0 - 6.8-10.3 H LEU 84 - HD3 ARG 66 far 0 67 0 - 7.7-11.2 H LEU 84 - HD2 ARG 366 far 0 64 0 - 9.4-18.8 H LEU 84 - HD3 ARG 366 far 0 67 0 - 9.4-17.6 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 20 assignments used, quality = 0.00: H GLU 114 - HD3 ARG 366 poor 13 39 33 - 2.5-18.0 H GLN 82 - HD2 ARG 78 far 12 99 13 - 3.7-6.7 H GLU 114 - HD2 ARG 366 far 5 37 13 - 3.5-18.6 H GLU 114 - HD3 ARG 66 far 1 39 3 - 5.5-13.9 H GLU 114 - HD2 ARG 66 far 1 37 3 - 4.4-14.3 HE21 GLN 71 - HD2 ARG 66 far 0 66 0 - 6.2-10.7 H GLU 85 - HD2 ARG 66 far 0 56 0 - 6.2-9.4 H GLU 85 - HD2 ARG 78 far 0 90 0 - 6.3-9.2 H GLU 85 - HD3 ARG 366 far 0 58 0 - 6.7-17.2 HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 6.7-11.0 H GLU 85 - HD3 ARG 66 far 0 58 0 - 7.1-10.6 H GLU 85 - HD2 ARG 366 far 0 56 0 - 7.5-18.1 H LEU 118 - HD3 ARG 366 far 0 46 0 - 8.0-21.4 H GLN 82 - HD2 ARG 66 far 0 66 0 - 8.5-12.1 H GLN 82 - HD3 ARG 366 far 0 68 0 - 8.8-21.2 H GLN 82 - HD2 ARG 366 far 0 66 0 - 9.1-22.3 H GLN 82 - HD3 ARG 66 far 0 68 0 - 9.2-13.1 HE21 GLN 71 - HD3 ARG 366 far 0 68 0 - 9.4-23.3 H LEU 118 - HD2 ARG 366 far 0 44 0 - 9.6-21.5 HE21 GLN 71 - HD2 ARG 366 far 0 66 0 - 9.8-21.6 Violated in 4 structures by 0.04 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 2.5-5.5 1021=95, 1020/1.8=85...(12) H LEU 84 - HD3 ARG 78 far 12 98 13 - 4.3-8.0 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 3.3-4.9 1029/1.8=92, 1030=91...(9) 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 5 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 1.9-3.7 1029=95, 2830/3.0=86...(10) H GLU 60 - HD3 ARG 366 far 0 45 0 - 7.2-16.6 H GLU 60 - HD2 ARG 366 far 0 43 0 - 7.2-17.3 H GLU 60 - HD2 ARG 66 far 0 43 0 - 8.1-13.0 H GLU 60 - HD3 ARG 66 far 0 45 0 - 8.7-12.3 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 4 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 2.6-3.0 3.0=100 HA VAL 77 - HB3 SER 79 far 0 73 0 - 8.9-9.9 HB2 SER 79 - HB3 SER 379 far 0 100 0 - 9.6-26.9 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 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 9.3-10.2 HB3 SER 79 - HB2 SER 379 far 0 99 0 - 9.6-26.9 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 2.6-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 7.2-8.3 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 2 assignments used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 3.1-4.1 4.1=100 H LYS 80 - HB3 SER 379 far 0 96 0 - 9.6-26.7 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 2 assignments used, quality = 0.98: H GLU 81 + HB3 SER 79 OK 98 99 100 99 2.5-3.8 346=88, 334/4.1=76...(5) H GLU 81 - HB3 SER 379 far 0 99 0 - 8.4-25.0 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 2.2-3.5 3.6=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 4 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 80 - HB3 LYS 380 far 0 100 0 - 5.5-19.8 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 9 assignments used, quality = 1.00: QD1 LEU 84 + HB3 LYS 80 OK 100 100 100 100 2.7-4.9 2860/1.8=77, 2861/3.0=74...(11) QD2 LEU 45 - HB3 LYS 380 far 0 96 0 - 5.8-26.1 QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 6.0-8.7 QD1 LEU 87 - HB3 LYS 380 far 0 100 0 - 7.4-17.6 QD1 LEU 84 - HB3 LYS 380 far 0 100 0 - 9.1-15.0 QD1 LEU 65 - HB3 LYS 80 far 0 96 0 - 9.7-11.9 QD2 LEU 89 - HB3 LYS 80 far 0 100 0 - 9.7-13.6 Violated in 3 structures by 0.01 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 4 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 far 0 90 0 - 4.5-7.3 HB2 LYS 80 - HB3 LYS 380 far 0 100 0 - 6.8-21.0 QB ARG 66 - HB3 LYS 380 far 0 90 0 - 6.8-16.9 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 2 out of 13 assignments used, quality = 0.85: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 1.9-3.6 3.3=100 QB LEU 84 + HB3 LYS 80 OK 39 98 45 89 2.8-5.0 2.3/2849=39, ~2860=28...(11) HB2 LEU 45 - HB3 LYS 380 far 2 98 3 - 4.0-31.4 QD LYS 80 - HB3 LYS 380 far 0 76 0 - 4.4-18.7 QE MET 83 - HB3 LYS 80 far 0 98 0 - 4.4-6.4 HG2 ARG 70 - HB3 LYS 80 far 0 83 0 - 4.5-8.5 HB2 LEU 86 - HB3 LYS 380 far 0 100 0 - 6.9-21.2 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 7.1-11.2 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 8.3-11.7 QB ARG 48 - HB3 LYS 380 far 0 87 0 - 8.3-24.8 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 8.4-17.1 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 4 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 LYS 80 - QD LYS 380 far 10 100 10 - 2.6-19.6 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 5.14 A increased from 4.56 A): 1 out of 10 assignments used, quality = 0.99: QD1 LEU 84 + QD LYS 80 OK 99 100 100 99 2.0-5.2 2849/3.3=69, 2860/3.3=68...(8) QD1 LEU 87 - QD LYS 380 far 7 100 8 - 5.2-16.1 QD1 LEU 87 - QD LYS 80 far 2 100 3 - 5.3-9.1 QD2 LEU 45 - QD LYS 380 far 2 96 3 - 5.1-23.9 ?HB3 LEU 73 - QD LYS 80 far 2 95 3 - 4.7-10.9 QD1 LEU 84 - QD LYS 380 far 0 100 0 - 6.9-12.8 QD1 LEU 65 - QD LYS 380 far 0 96 0 - 8.6-16.1 QD1 LEU 65 - QD LYS 80 far 0 96 0 - 9.5-12.0 QD2 LEU 89 - QD LYS 380 far 0 100 0 - 9.8-17.3 Violated in 1 structures by 0.00 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 13 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 QB LEU 84 - HG3 LYS 80 poor 19 96 28 74 3.3-5.9 ~2853=24, ~2849=23...(6) QD LYS 80 - HG3 LYS 380 far 10 100 10 - 2.6-19.6 HB2 LEU 45 - HG3 LYS 380 far 2 96 3 - 1.8-30.4 HB2 LEU 86 - HG3 LYS 380 far 2 81 3 - 4.2-19.6 HG2 ARG 70 - HG3 LYS 80 far 0 100 0 - 4.9-8.4 QB LEU 84 - HG3 LYS 380 far 0 96 0 - 7.6-15.2 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 8.5-11.9 HB2 LEU 86 - HG3 LYS 80 far 0 81 0 - 9.6-11.9 HG LEU 89 - HG3 LYS 380 far 0 96 0 - 9.7-21.9 HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 9.8-17.8 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 2 assignments used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.1-3.8 3.9=100 HE3 LYS 80 - HG2 LYS 380 far 12 100 13 - 3.8-25.0 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 7 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.7 3.9=100 HE2 LYS 80 - HG2 LYS 380 far 2 100 3 - 4.7-23.5 HD2 ARG 66 - HG2 LYS 80 far 2 97 3 - 4.6-10.3 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 6.7-11.5 HD2 ARG 66 - HG2 LYS 380 far 0 97 0 - 7.7-20.7 HD2 ARG 78 - HG2 LYS 380 far 0 92 0 - 9.3-20.9 HB2 CYS 49 - HG2 LYS 380 far 0 100 0 - 9.6-31.0 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 6 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-4.3 4.8=100 HD2 ARG 66 - HB3 LYS 80 far 5 97 5 - 5.4-9.5 HE2 LYS 80 - HB3 LYS 380 far 0 100 0 - 6.3-22.3 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 6.5-10.1 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 6.9-20.8 HB2 CYS 49 - HB3 LYS 380 far 0 100 0 - 8.1-30.6 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 2 assignments used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.0-4.3 4.8=100 HE3 LYS 80 - HB3 LYS 380 far 5 100 5 - 5.3-23.3 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 4 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 80 - HB2 LYS 380 far 0 100 0 - 5.7-19.8 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.95 A increased from 4.66 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + HB2 LYS 80 OK 100 100 100 100 2.7-5.1 2849/1.8=83, 2861/3.0=76...(12) QD2 LEU 45 - HB2 LYS 380 far 2 96 3 - 4.6-24.9 QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 6.2-9.5 QD1 LEU 87 - HB2 LYS 380 far 0 100 0 - 6.8-16.6 QD1 LEU 84 - HB2 LYS 380 far 0 100 0 - 8.9-14.1 QD1 LEU 65 - HB2 LYS 380 far 0 96 0 - 9.0-16.2 QD1 LEU 65 - HB2 LYS 80 far 0 96 0 - 9.4-12.7 QD2 LEU 89 - HB2 LYS 80 far 0 100 0 - 9.6-14.0 Violated in 1 structures by 0.01 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HA LYS 80 OK 100 100 100 100 1.8-2.9 1636/8127=84...(16) QD1 LEU 87 - HA LYS 80 far 0 100 0 - 5.3-7.2 QD2 LEU 45 - HA LYS 380 far 0 96 0 - 5.9-26.7 QD1 LEU 87 - HA LYS 380 far 0 100 0 - 8.9-18.7 QD1 LEU 65 - HA LYS 80 far 0 96 0 - 10.0-11.4 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 11 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 QD LYS 80 - HE3 LYS 380 far 15 100 15 - 3.4-22.0 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 4.6-9.8 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 5.5-7.4 HB2 LEU 45 - HE3 LYS 380 far 0 96 0 - 5.8-33.0 HB2 LEU 86 - HE3 LYS 380 far 0 81 0 - 7.1-22.5 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 7.2-11.3 QB LEU 84 - HE3 LYS 380 far 0 96 0 - 8.2-18.5 HB2 LEU 86 - HE3 LYS 80 far 0 81 0 - 9.4-14.1 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 9 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-3.8 3.9=94, 2870/1.8=76...(9) HG2 LYS 80 - HE3 LYS 380 far 5 100 5 - 3.8-25.0 HG LEU 45 - HE3 LYS 380 far 0 97 0 - 5.7-34.5 QG ARG 46 - HE3 LYS 380 far 0 78 0 - 6.0-29.0 QG ARG 48 - HE3 LYS 380 far 0 99 0 - 7.3-26.0 QB ALA 43 - HE3 LYS 380 far 0 90 0 - 8.3-22.7 QB ALA 43 - HE3 LYS 80 far 0 90 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.53 A increased from 4.27 A): 1 out of 4 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.9-4.5 4.8=84, 1.8/2872=83...(14) HB2 LYS 80 - HE3 LYS 380 far 5 100 5 - 4.8-23.1 QB ARG 66 - HE3 LYS 80 far 0 90 0 - 7.5-9.8 QB ARG 66 - HE3 LYS 380 far 0 90 0 - 7.6-18.5 Violated in 3 structures by 0.01 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.2-4.1 3.9=100 HG3 LYS 80 - HE3 LYS 380 far 2 99 3 - 4.6-23.7 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 6 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HE3 LYS 380 far 0 100 0 - 4.6-25.4 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 7.1-11.1 HD2 ARG 66 - HE3 LYS 380 far 0 97 0 - 7.9-22.6 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 8.2-12.1 HD2 ARG 78 - HE3 LYS 380 far 0 92 0 - 8.9-23.2 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 2 assignments used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 80 - HE2 LYS 380 far 0 100 0 - 4.6-25.4 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.48 A increased from 4.22 A): 1 out of 4 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-4.6 1.8/2871=84, 4.8=82...(15) HB2 LYS 80 - HE2 LYS 380 far 0 100 0 - 6.0-22.1 QB ARG 66 - HE2 LYS 380 far 0 90 0 - 6.5-17.8 QB ARG 66 - HE2 LYS 80 far 0 90 0 - 6.9-9.9 Violated in 1 structures by 0.01 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 13 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.2-2.5 2.5=100 QE MET 83 - HE2 LYS 80 far 2 76 3 - 2.3-7.1 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 4.1-7.1 QD LYS 80 - HE2 LYS 380 far 0 98 0 - 4.6-20.7 HB2 LEU 45 - HE2 LYS 380 far 0 100 0 - 4.9-34.1 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 5.0-9.4 HB2 LEU 86 - HE2 LYS 380 far 0 93 0 - 6.3-22.8 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 6.9-10.1 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 7.4-17.6 HB2 LEU 86 - HE2 LYS 80 far 0 93 0 - 7.9-13.4 QE MET 83 - HE2 LYS 380 far 0 76 0 - 9.3-16.9 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 9 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-3.7 3.9=91, 2863/1.8=73...(10) HG LEU 45 - HE2 LYS 380 far 2 97 3 - 4.3-35.6 ?HB3 LEU 73 - HE2 LYS 80 far 1 45 3 - 4.1-12.5 HG2 LYS 80 - HE2 LYS 380 far 0 100 0 - 4.7-23.5 QG ARG 46 - HE2 LYS 380 far 0 78 0 - 6.2-29.9 QB ALA 43 - HE2 LYS 380 far 0 90 0 - 8.0-23.7 QG ARG 48 - HE2 LYS 380 far 0 99 0 - 8.6-26.7 QB ALA 43 - HE2 LYS 80 far 0 90 0 - 9.4-14.6 Violated in 5 structures by 0.03 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 2.2-4.3 2872/1.8=73, 1.8/2868=70...(15) ?HB3 LEU 73 - HE2 LYS 80 far 2 60 3 - 4.1-12.5 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 5.4-8.6 HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 5.5-9.0 HB3 LYS 80 - HE2 LYS 380 far 0 81 0 - 6.3-22.3 HB2 ARG 44 - HE2 LYS 380 far 0 89 0 - 7.0-31.5 HG3 ARG 70 - HE2 LYS 380 far 0 98 0 - 8.7-19.1 Violated in 2 structures by 0.00 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 1 out of 8 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 2.0-4.3 2871/1.8=78, 4.8=73...(13) ?HB3 LEU 73 - HE3 LYS 80 far 1 59 3 - 4.9-12.9 HG3 ARG 70 - HE3 LYS 80 far 0 100 0 - 5.2-9.2 HB3 LYS 80 - HE3 LYS 380 far 0 63 0 - 5.3-23.3 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 5.3-10.1 HB2 ARG 44 - HE3 LYS 380 far 0 73 0 - 5.4-30.3 HG3 ARG 70 - HE3 LYS 380 far 0 100 0 - 9.2-19.7 Violated in 0 structures by 0.00 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.92: QB PRO 75 + HE3 LYS 80 OK 92 100 100 92 1.7-4.5 2696/2864=63...(3) QB PRO 75 - HE3 LYS 380 far 0 100 0 - 7.1-20.2 HB3 PRO 38 - HE3 LYS 380 far 0 98 0 - 8.0-34.0 HG3 PRO 40 - HE3 LYS 380 far 0 78 0 - 8.7-29.9 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 10 assignments used, quality = 0.79: QB PRO 75 + HE2 LYS 80 OK 79 81 100 98 1.9-4.1 2879/2.5=91...(3) QG GLU 90 - HE2 LYS 380 far 0 57 0 - 7.1-24.5 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 7.1-9.2 QB PRO 75 - HE2 LYS 380 far 0 81 0 - 7.7-19.2 HB3 PRO 38 - HE2 LYS 380 far 0 57 0 - 7.9-34.5 QB GLU 67 - HE2 LYS 380 far 0 96 0 - 8.7-18.8 HG3 PRO 40 - HE2 LYS 380 far 0 100 0 - 9.4-30.5 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 9.7-12.9 QB GLU 85 - HE2 LYS 380 far 0 95 0 - 9.7-20.8 QB GLU 114 - HE2 LYS 80 far 0 100 0 - 9.7-17.0 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 4 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.3-4.0 3.9=100 ?HB3 LEU 73 - HE2 LYS 80 far 2 97 3 - 4.1-12.5 HG3 LYS 80 - HE2 LYS 380 far 0 99 0 - 5.0-22.3 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.90 A increased from 4.61 A): 2 out of 6 assignments used, quality = 0.88: HA SER 79 + HE3 LYS 80 OK 84 100 98 87 2.7-5.1 3.6/1037=61, 2877/1.8=59 HB2 SER 79 + HE3 LYS 80 OK 22 100 28 80 3.7-7.0 4.1/1037=56, ~2877=36 HA GLU 41 - HE3 LYS 380 far 0 68 0 - 6.5-30.8 HB2 SER 79 - HE3 LYS 380 far 0 100 0 - 7.3-27.6 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 7.4-11.2 HA SER 79 - HE3 LYS 380 far 0 100 0 - 7.9-26.1 Violated in 0 structures by 0.00 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 6 assignments used, quality = 0.91: HA SER 79 + HE2 LYS 80 OK 84 100 98 87 2.2-4.9 3.6/1039=55, 2876/1.8=52...(5) HB2 SER 79 + HE2 LYS 80 OK 40 100 50 80 3.5-5.9 4.1/1039=49, ~2876=32...(5) HA GLU 41 - HE2 LYS 380 far 0 85 0 - 7.7-32.1 HA VAL 77 - HE2 LYS 80 far 0 78 0 - 8.2-10.4 HB2 SER 79 - HE2 LYS 380 far 0 100 0 - 8.6-26.1 HA SER 79 - HE2 LYS 380 far 0 100 0 - 9.0-24.9 Violated in 1 structures by 0.01 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 12 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 1.9-3.6 3.3=100 HG3 ARG 70 - QD LYS 80 far 7 100 8 - 2.6-7.4 HB3 LYS 80 - QD LYS 380 far 0 63 0 - 4.4-18.7 HB2 ARG 44 - QD LYS 380 far 0 73 0 - 5.4-26.5 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 6.0-9.3 HG3 ARG 70 - QD LYS 380 far 0 100 0 - 7.0-16.2 QB ALA 63 - QD LYS 380 far 0 76 0 - 7.6-16.4 HB3 ARG 78 - QD LYS 380 far 0 100 0 - 8.6-19.9 HB3 LEU 68 - QD LYS 80 far 0 97 0 - 8.6-13.2 QB ALA 63 - QD LYS 80 far 0 76 0 - 9.4-12.2 Violated in 5 structures by 0.01 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 13 assignments used, quality = 0.67: QB PRO 75 + QD LYS 80 OK 67 81 100 83 1.9-4.2 2696/3.3=45, 2874/2.5=43...(4) QB PRO 75 - QD LYS 380 far 0 81 0 - 5.8-16.3 QG GLU 90 - QD LYS 380 far 0 57 0 - 5.8-20.2 QB GLU 85 - QD LYS 80 far 0 95 0 - 5.8-8.7 HB3 PRO 38 - QD LYS 380 far 0 57 0 - 6.4-29.7 QB GLU 67 - QD LYS 80 far 0 96 0 - 7.1-10.3 QB GLU 85 - QD LYS 380 far 0 95 0 - 7.4-17.8 QB GLU 67 - QD LYS 380 far 0 96 0 - 8.4-16.8 HG3 PRO 40 - QD LYS 380 far 0 100 0 - 8.4-25.8 QB GLU 114 - QD LYS 380 far 0 100 0 - 8.7-21.0 QB GLU 114 - QD LYS 80 far 0 100 0 - 8.7-15.6 HB2 PRO 112 - QD LYS 380 far 0 96 0 - 9.2-17.5 HB2 PRO 112 - QD LYS 80 far 0 96 0 - 9.6-13.4 Violated in 4 structures by 0.05 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HE2 LYS 80 - QD LYS 380 far 0 100 0 - 4.6-20.7 HD2 ARG 66 - QD LYS 80 far 0 100 0 - 5.8-9.9 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 6.1-9.9 HD2 ARG 66 - QD LYS 380 far 0 100 0 - 6.4-18.0 HD2 ARG 78 - QD LYS 380 far 0 78 0 - 7.1-19.2 HB2 CYS 49 - QD LYS 380 far 0 100 0 - 8.7-28.5 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 2 assignments used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HE3 LYS 80 - QD LYS 380 poor 20 100 20 - 3.4-22.0 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 6 assignments used, quality = 0.00: HB2 LEU 87 - HG3 LYS 380 far 2 93 3 - 4.9-21.4 HG2 GLU 41 - HG3 LYS 380 far 0 100 0 - 7.2-32.3 HG3 GLU 76 - HG3 LYS 80 far 0 60 0 - 7.6-12.7 HB VAL 88 - HG3 LYS 80 far 0 97 0 - 7.8-11.0 HB VAL 88 - HG3 LYS 380 far 0 97 0 - 9.1-16.4 HB2 LEU 87 - HG3 LYS 80 far 0 93 0 - 9.2-13.4 Violated in 20 structures by 3.80 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 8 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 45 - HG3 LYS 380 far 2 97 3 - 2.9-31.8 QG ARG 46 - HG3 LYS 380 far 2 78 3 - 3.6-27.2 HG2 LYS 80 - HG3 LYS 380 far 0 100 0 - 4.0-22.3 QG ARG 48 - HG3 LYS 380 far 0 99 0 - 5.5-24.0 QB ALA 43 - HG3 LYS 380 far 0 90 0 - 6.3-21.2 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 6 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 44 - HG3 LYS 380 far 0 100 0 - 4.8-27.7 HB3 LYS 80 - HG3 LYS 380 far 0 100 0 - 5.5-19.8 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 7.3-11.6 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 4 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 80 - HG2 LYS 380 far 3 100 3 - 4.0-22.3 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 6 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 - 6.4-10.9 HB2 ARG 44 - HB2 LYS 380 far 0 100 0 - 6.7-27.6 HB3 LYS 80 - HB2 LYS 380 far 0 100 0 - 6.8-21.0 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 8 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 QG ARG 46 - HB3 LYS 380 far 2 78 3 - 3.6-27.6 HG2 LYS 80 - HB3 LYS 380 far 0 100 0 - 4.6-21.2 HG LEU 45 - HB3 LYS 380 far 0 97 0 - 4.7-32.8 QG ARG 48 - HB3 LYS 380 far 0 99 0 - 6.8-23.8 QB ALA 43 - HB3 LYS 380 far 0 90 0 - 8.2-21.9 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 2 assignments used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.8-3.9 4.7=95, 1048/1.8=86...(7) H GLU 81 - HB2 LYS 380 far 0 99 0 - 7.6-22.0 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 2 assignments used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 2.3-4.4 4.7=100 H GLU 81 - HB3 LYS 380 far 0 99 0 - 7.3-22.0 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 5 assignments used, quality = 0.00: HH2 TRP 72 - HG3 LYS 380 far 2 78 3 - 4.6-22.8 HZ2 TRP 72 - HG3 LYS 380 far 0 97 0 - 5.2-23.9 QE PHE 47 - HG3 LYS 380 far 0 99 0 - 6.2-18.6 H GLU 67 - HG3 LYS 80 far 0 96 0 - 8.0-11.2 QE PHE 47 - HG3 LYS 80 far 0 99 0 - 9.5-12.3 Violated in 20 structures by 5.26 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 3 assignments used, quality = 0.00: H LEU 89 - HG3 LYS 380 far 0 96 0 - 8.3-17.5 H LEU 68 - HG3 LYS 80 far 0 89 0 - 9.3-12.8 H LEU 89 - HG3 LYS 80 far 0 96 0 - 9.5-12.5 Violated in 20 structures by 5.11 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.8-3.6 1039=96, 1037/1.8=89...(15) H LYS 80 - HE2 LYS 380 far 0 96 0 - 7.6-23.9 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 3 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 2.1-4.4 2896/2.5=81, 1044=81...(10) H GLU 81 - HE2 LYS 380 far 0 100 0 - 7.0-24.4 H ARG 66 - HE2 LYS 80 far 0 60 0 - 9.6-13.8 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 2 assignments used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-3.6 1037=99, 1039/1.8=96...(14) H LYS 80 - HE3 LYS 380 far 0 100 0 - 6.3-25.0 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 2 assignments used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 1.7-5.3 1049/3.3=78, 1048/3.3=74...(7) H GLU 81 - QD LYS 380 far 5 99 5 - 5.2-20.9 Violated in 3 structures by 0.03 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.8-4.2 5.1=100 H LYS 80 - QD LYS 380 far 5 100 5 - 5.8-20.4 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 2 assignments used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-3.6 4.0=100 H LYS 80 - HB3 LYS 380 far 0 100 0 - 7.7-23.3 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 2 assignments used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-3.6 4.0=100 H LYS 80 - HB2 LYS 380 far 0 100 0 - 7.9-23.1 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 2 assignments used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.4-3.6 3.6=100 H GLU 81 - HA LYS 380 far 0 99 0 - 9.8-21.0 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 2.7-2.9 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 3.1-4.3 1648/8127=83, 336/3.6=63...(10) 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 3 assignments used, quality = 0.99: H LEU 84 + HA LYS 80 OK 99 99 100 100 1.9-3.7 3025/2861=77...(13) H ARG 78 - HA LYS 80 far 3 65 5 - 5.7-6.3 H CYS 49 - HA LYS 380 far 0 68 0 - 9.1-28.4 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 3 assignments used, quality = 1.00: H GLN 82 + HA LYS 80 OK 99 99 100 100 3.8-4.2 335/3.6=83, 1060/3.0=79...(7) H GLU 85 + HA LYS 80 OK 76 90 90 94 4.2-5.7 355/2904=54, 4.9/2861=53...(6) H ALA 42 - HA LYS 380 far 0 85 0 - 9.6-31.9 Violated in 0 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.85 A increased from 3.63 A): 1 out of 7 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 3.0-3.8 3.6=100 HA GLU 81 - HG2 GLU 85 poor 14 58 85 28 2.0-4.7 2916/1085=17, 294=13 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 5.1-7.7 HA GLU 81 - HG2 GLU 381 far 0 96 0 - 5.3-24.1 HA ARG 48 - HG2 GLU 385 far 0 60 0 - 6.4-22.4 HA2 GLY 110 - HG2 GLU 81 far 0 68 0 - 7.0-12.8 HA GLU 81 - HG2 GLU 385 far 0 58 0 - 8.6-19.6 Violated in 0 structures by 0.00 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.87 A increased from 3.44 A): 1 out of 3 assignments used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 3.6-3.7 3.6=100 HA GLU 81 - HG3 GLU 381 far 0 96 0 - 6.8-24.0 HA2 GLY 110 - HG3 GLU 81 far 0 68 0 - 7.2-12.4 Violated in 0 structures by 0.00 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 10 assignments used, quality = 0.95: H GLN 82 + HG2 GLU 81 OK 90 100 95 95 2.3-4.1 1058/1.8=65, 1062/3.0=49...(5) H GLU 85 + HG2 GLU 85 OK 48 49 100 98 2.0-3.6 1085=85, 3037/1.8=51...(6) H GLN 82 - HG2 GLU 85 far 0 65 0 - 4.9-7.1 H GLU 85 - HG2 GLU 81 far 0 85 0 - 5.1-6.9 H GLU 114 - HG2 GLU 85 far 0 41 0 - 5.8-7.3 H GLN 82 - HG2 GLU 381 far 0 100 0 - 6.5-24.2 H ALA 42 - HG2 GLU 381 far 0 78 0 - 8.2-30.0 H GLU 85 - HG2 GLU 381 far 0 85 0 - 8.3-21.4 H GLU 114 - HG2 GLU 81 far 0 73 0 - 8.9-13.0 H ALA 43 - HG2 GLU 381 far 0 100 0 - 9.7-27.7 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 4 assignments used, quality = 0.99: H GLU 81 + HG2 GLU 81 OK 99 100 100 100 2.0-4.4 1051/1.8=88, 1052=77...(4) H GLU 81 - HG2 GLU 381 far 5 100 5 - 4.4-25.1 H GLU 81 - HG2 GLU 85 far 0 65 0 - 4.8-7.4 H GLU 81 - HG2 GLU 385 far 0 65 0 - 9.3-21.2 Violated in 3 structures by 0.04 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.9-3.7 1051=83, 2912/1.8=81...(5) H GLU 81 - HG3 GLU 381 far 0 100 0 - 5.7-25.2 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 6 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 2.3-3.8 1058=99, 1062/3.0=65...(4) H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.7-6.7 H GLN 82 - HG3 GLU 381 far 0 100 0 - 8.0-24.1 H ALA 42 - HG3 GLU 381 far 0 78 0 - 9.5-31.1 H GLU 114 - HG3 GLU 81 far 0 73 0 - 9.5-13.2 H GLU 85 - HG3 GLU 381 far 0 85 0 - 9.8-21.2 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 2 assignments used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.9 2.9=100 H GLU 81 - HA GLU 381 far 0 100 0 - 6.9-22.7 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 6 assignments used, quality = 0.98: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.3-3.4 3.6=100 H GLU 85 + HA GLU 81 OK 62 97 100 64 2.8-3.5 355/2917=42, 356/2918=32 H ALA 42 - HA GLU 381 far 0 95 0 - 8.4-28.8 H ALA 43 - HA GLU 381 far 0 100 0 - 8.7-26.3 H GLN 82 - HA GLU 381 far 0 95 0 - 9.0-21.9 H GLU 85 - HA GLU 381 far 0 97 0 - 9.6-18.6 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.96 A increased from 4.17 A): 1 out of 3 assignments used, quality = 0.90: H LEU 84 + HA GLU 81 OK 90 100 100 90 4.3-4.9 337/2.9=65, 353/2918=60 H CYS 49 - HA GLU 381 far 0 85 0 - 7.5-26.0 H ARG 78 - HA GLU 81 far 0 83 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.89: H MET 83 + HA GLU 81 OK 89 90 100 99 4.8-5.3 338/3.6=82, 336/2.9=75...(4) Violated in 4 structures by 0.02 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 2 out of 14 assignments used, quality = 0.97: H GLN 82 + HB3 GLU 81 OK 96 100 100 96 3.3-3.9 4.4=68, 1058/3.0=58...(4) H GLU 114 + HB3 GLU 113 OK 28 28 100 99 2.2-3.9 2922/1.8=81, 4.2=76...(5) HE21 GLN 71 - HB3 GLU 413 far 0 43 0 - 4.8-23.2 H GLU 85 - HB3 GLU 81 far 0 85 0 - 4.8-5.8 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.1-8.7 H GLU 114 - HB3 GLU 81 far 0 73 0 - 7.6-11.4 H GLU 85 - HB3 GLU 113 far 0 34 0 - 8.0-11.3 H GLN 82 - HB3 GLU 381 far 0 100 0 - 8.0-21.7 H ALA 42 - HB3 GLU 381 far 0 78 0 - 8.1-29.0 H GLU 85 - HB3 GLU 381 far 0 85 0 - 8.8-18.7 H ALA 43 - HB3 GLU 381 far 0 100 0 - 8.9-26.6 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.1-11.4 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 9.4-11.3 H GLU 85 - HB3 GLU 413 far 0 34 0 - 9.5-16.2 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 3.7=100 H GLU 81 - HB3 GLU 381 far 0 100 0 - 5.5-22.7 H GLU 81 - HB3 GLU 113 far 0 47 0 - 9.9-13.2 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 3 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-3.3 3.7=100 H GLU 81 - HB2 GLU 381 far 0 100 0 - 4.6-22.8 H GLU 81 - HB2 GLU 113 far 0 66 0 - 8.8-12.3 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 1 out of 15 assignments used, quality = 0.39: H GLU 114 + HB2 GLU 113 OK 39 42 100 93 2.1-3.8 4.2=63, 3826/1.8=39...(5) H GLN 82 - HB2 GLU 81 far 2 100 3 - 3.8-4.4 H LEU 118 - HB3 GLU 360 far 0 77 0 - 4.6-18.0 H GLU 85 - HB2 GLU 81 far 0 85 0 - 4.9-5.7 HE21 GLN 71 - HB2 GLU 413 far 0 62 0 - 4.9-23.5 H GLU 114 - HB3 GLU 360 far 0 68 0 - 6.0-18.6 H ALA 42 - HB2 GLU 381 far 0 78 0 - 6.7-28.2 H GLN 82 - HB2 GLU 381 far 0 100 0 - 6.9-21.8 H GLU 85 - HB2 GLU 113 far 0 50 0 - 7.0-10.1 H GLU 114 - HB2 GLU 81 far 0 73 0 - 7.1-10.9 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.6-8.9 H GLU 85 - HB2 GLU 381 far 0 85 0 - 7.7-19.0 H ALA 43 - HB2 GLU 381 far 0 100 0 - 7.7-25.8 H GLN 82 - HB2 GLU 113 far 0 66 0 - 9.7-12.7 H GLU 85 - HB2 GLU 413 far 0 50 0 - 9.8-16.9 Violated in 2 structures by 0.01 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 - 8.3-9.2 Violated in 20 structures by 3.26 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.57: HA TRP 72 + HA GLN 71 OK 57 58 100 98 4.5-4.6 ~2632=64, ~2341=64...(5) 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 1.8-3.5 272=83, 2624/1.8=71...(7) H ARG 74 - HG3 GLN 71 far 0 75 0 - 5.6-6.3 H ARG 74 - QG GLN 82 far 0 76 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.92: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.9-2.9 2.9=100 H GLU 85 - HA GLN 82 far 7 99 8 - 4.1-5.1 HE21 GLN 71 - HA GLN 71 far 0 59 0 - 5.0-5.5 H ALA 43 - HA GLN 71 far 0 58 0 - 6.5-8.9 H GLU 85 - HA LEU 89 far 0 79 0 - 6.6-8.0 H ALA 42 - HA GLN 71 far 0 54 0 - 8.8-11.1 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 6 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.4-3.4 3.5=100 H GLN 82 + QG GLN 82 OK 71 76 100 93 2.2-3.7 4.2=71, 2.9/305=42...(5) H ALA 43 - HG3 GLN 71 far 0 93 0 - 5.2-9.9 H GLU 85 - QG GLN 82 far 0 100 0 - 5.5-6.5 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.9-12.1 H GLN 82 - QG GLN 382 far 0 76 0 - 9.7-24.5 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 - 9.7-11.2 Violated in 20 structures by 6.94 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 - 5.0-6.0 Violated in 20 structures by 1.99 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: H SER 79 + QG GLN 82 OK 90 100 100 90 2.4-4.0 1031=63, 322/4.2=46...(4) Violated in 0 structures by 0.00 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.80: H PHE 92 + HA LEU 89 OK 80 82 100 97 3.2-3.7 4.1/1386=69, 406/3.6=61...(8) H PHE 92 - HA LEU 389 far 0 82 0 - 8.9-17.4 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; 3.97 A increased from 3.74 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QE MET 83 OK 100 100 100 100 2.6-3.9 2.1/8122=95, 2.1/1635=89...(23) Violated in 0 structures by 0.00 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.71: QD2 LEU 73 + QB LEU 84 OK 71 95 75 100 3.4-5.4 3067/2.3=78, 2.1/2939=65...(23) QD2 LEU 73 - QB LEU 384 far 0 95 0 - 8.4-15.3 Violated in 9 structures by 0.27 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 1 out of 7 assignments used, quality = 0.89: QD1 LEU 73 + QB LEU 84 OK 89 99 90 100 3.0-5.1 2997/2.3=97, 2.1/2938=80...(22) QD2 LEU 62 - QB LEU 84 far 0 96 0 - 5.2-7.1 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 6.5-10.6 HB3 ARG 44 - QB LEU 384 far 0 81 0 - 8.4-23.3 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 9.8-12.8 QD1 LEU 73 - QB LEU 384 far 0 99 0 - 10.0-14.2 Violated in 4 structures by 0.10 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 1.9-3.9 1923=75, 2997/4.0=75...(18) ?HB3 LEU 73 - HA LEU 84 poor 12 39 30 - 4.1-5.9 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 6.9-8.8 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 8.5-11.9 QD2 LEU 62 - HA LEU 384 far 0 96 0 - 8.8-11.2 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 2.0-3.8 2.1/2940=93, 2938/2.5=92...(14) 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 2.3-3.0 2.9=100 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 7.2-9.7 HG3 GLU 81 - HG2 MET 383 far 0 100 0 - 9.2-21.9 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 4 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 - 6.9-7.6 QG GLU 90 - HG2 MET 83 far 0 97 0 - 9.3-12.5 QG GLU 90 - HG2 MET 383 far 0 97 0 - 9.4-27.3 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 4 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 7.7-9.6 QG ARG 46 - HG2 MET 383 far 0 92 0 - 9.6-31.6 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 = 0.84: HB3 ARG 78 + HG2 MET 83 OK 84 85 100 99 2.3-3.9 2953/1.8=61, 1645/3.3=60...(9) HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 2 out of 10 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.6-3.3 3.3=100 HG2 ARG 78 + HG2 MET 83 OK 26 100 28 94 1.9-4.9 2.9/2946=48, 2.9/2780=33...(12) HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 4.6-6.6 QD LYS 80 - HG2 MET 383 far 0 63 0 - 6.0-18.3 QB LEU 84 - HG2 MET 83 far 0 93 0 - 6.4-7.0 QD LYS 80 - HG2 MET 83 far 0 63 0 - 6.9-9.2 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 8.4-9.4 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 9.0-10.2 HB2 LEU 45 - HG2 MET 383 far 0 93 0 - 9.8-36.9 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 5.49 A increased from 4.88 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 83 OK 100 100 100 100 4.7-5.5 3004/2.9=98, 1636/3.3=97...(10) QD1 LEU 87 + HG2 MET 83 OK 88 100 90 98 4.0-6.1 3133/2949=65...(9) ?HB3 LEU 73 - HG2 MET 83 poor 20 95 35 60 5.4-7.0 8186/2949=24...(5) QD2 LEU 45 - HG2 MET 383 far 0 95 0 - 8.9-31.1 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 3.0-5.3 2956/1.8=91, 2937/3.3=84...(28) Violated in 2 structures by 0.01 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 - 5.6-7.5 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 8.1-9.6 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 2.9-3.4 3.3=100 HG2 ARG 78 - HG3 MET 83 far 10 99 10 - 3.5-6.4 HG LEU 86 - HG3 MET 83 far 6 60 10 - 4.1-6.6 HB2 LEU 86 - HG3 MET 83 far 2 96 3 - 4.1-5.8 QB LEU 84 - HG3 MET 83 far 0 81 0 - 6.3-6.9 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 8.2-9.5 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 5 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.5-3.0 2.9=100 ?HB3 LEU 73 - HG3 MET 83 far 5 40 13 - 3.8-5.5 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 6.2-8.2 QG ARG 46 - HG3 MET 383 far 0 92 0 - 9.9-31.1 QB GLN 91 - HG3 MET 83 far 0 76 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.80 A increased from 4.52 A): 1 out of 3 assignments used, quality = 0.80: HB3 ARG 78 + HG3 MET 83 OK 80 85 95 100 3.8-5.5 2946/1.8=92, 1645/3.3=72...(8) HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 9.7-11.4 Violated in 4 structures by 0.12 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 5.07 A increased from 4.77 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HG3 MET 83 OK 100 100 100 100 4.3-5.2 3004/2.9=94, 1636/3.3=93...(10) QD1 LEU 87 + HG3 MET 83 OK 94 100 95 99 3.1-5.5 3133/2956=64...(10) ?HB3 LEU 73 + HG3 MET 83 OK 58 95 100 60 3.8-5.5 8186/2956=24...(6) QD2 LEU 45 - HG3 MET 383 far 0 95 0 - 9.6-30.4 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 3 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.7-5.2 1635/3.3=95, 2.1/2956=89...(27) ?HB3 LEU 73 - HG3 MET 83 poor 14 39 100 35 3.8-5.5 1777/2956=19...(4) HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 9.0-11.7 Violated in 1 structures by 0.01 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 1.7-4.5 2937/3.3=73, 2949/1.8=66...(27) 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 2 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 - 6.2-8.5 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 5 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.5-3.0 2.9=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.0-6.9 QG GLU 90 - HB3 MET 383 far 0 97 0 - 7.8-25.4 QG GLU 90 - HB3 MET 83 far 0 97 0 - 9.6-12.5 QB GLN 71 - HB3 MET 83 far 0 98 0 - 9.6-11.5 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 2.3-3.0 2.9=100 HB2 CYS 69 - HB3 MET 83 far 5 100 5 - 4.4-7.8 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 8.4-11.6 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 80 93 88 98 2.6-6.0 3134/2964=65...(9) ?HB3 LEU 73 + HB3 MET 83 OK 47 100 48 100 3.5-6.6 1895/2963=87...(7) Violated in 2 structures by 0.01 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 5.50 A increased from 4.77 A): 2 out of 2 assignments used, quality = 0.93: QD2 LEU 87 + HG2 MET 83 OK 89 93 100 95 4.3-5.8 3134/2949=65...(8) ?HB3 LEU 73 + HG2 MET 83 OK 35 100 35 100 5.4-7.0 1898/1.8=95, 1897/3.3=93...(6) Violated in 1 structures by 0.00 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 2.8-3.8 3004/1.8=95, 1636/4.1=65...(13) QD1 LEU 87 + HB3 MET 83 OK 65 100 68 97 2.6-5.9 3115/2963=45...(11) ?HB3 LEU 73 - HB3 MET 83 poor 13 95 23 61 3.5-6.6 1918/2963=20...(6) QD2 LEU 45 - HB3 MET 383 far 0 95 0 - 8.4-29.4 QD1 LEU 65 - HB3 MET 83 far 0 97 0 - 9.6-11.8 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 1.7-4.7 1635/4.1=72, 2.1/2964=69...(26) ?HB3 LEU 73 - HB3 MET 83 poor 9 39 23 - 3.5-6.6 HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 9.1-13.6 Violated in 1 structures by 0.00 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.99 A increased from 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.6-5.0 2.1/2963=83, 2970/1.8=78...(23) Violated in 2 structures by 0.00 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 5 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 far 7 40 18 - 3.0-5.4 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 6.1-8.1 QG ARG 46 - HB2 MET 383 far 0 92 0 - 7.6-29.6 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.3-10.8 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 5 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.3-3.0 2.9=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.0-6.8 QG GLU 90 - HB2 MET 383 far 0 97 0 - 7.6-25.2 QG GLU 90 - HB2 MET 83 far 0 97 0 - 8.8-11.8 QB GLN 71 - HB2 MET 83 far 0 98 0 - 9.5-10.4 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 5 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.5-3.1 3004=85, 1636/2977=77...(12) QD1 LEU 87 + HB2 MET 83 OK 97 100 100 97 3.0-4.8 3133/2970=47...(11) ?HB3 LEU 73 + HB2 MET 83 OK 43 95 85 53 3.0-5.4 8186/2970=20...(5) QD2 LEU 45 - HB2 MET 383 far 0 95 0 - 7.5-29.0 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 9.7-11.1 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 1.4-3.7 2963/1.8=88...(26) ?HB3 LEU 73 - HB2 MET 83 poor 11 39 98 30 3.0-5.4 1777/2970=17...(3) HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 8.7-12.8 QD2 LEU 62 - HB2 MET 83 far 0 96 0 - 9.9-12.3 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 1.4-3.8 2973/3.0=80, 2964/1.8=79...(24) 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 4 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.2-2.8 3.9=80, 2981/3.0=43...(13) QB GLU 85 - HA MET 83 far 0 65 0 - 4.6-5.7 QG GLU 90 - HA MET 83 far 0 97 0 - 7.6-10.3 QG GLU 90 - HA MET 383 far 0 97 0 - 7.7-26.1 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 5.49 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 73 + HA MET 83 OK 99 99 100 100 2.8-5.7 1924=99, 2.1/2973=97...(16) ?HB3 LEU 73 - HA MET 83 poor 16 39 43 - 5.5-6.7 Violated in 1 structures by 0.01 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 4.24 A increased from 3.99 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HA MET 83 OK 100 100 100 100 2.6-4.4 1784=79, 3068/3062=54...(20) Violated in 2 structures by 0.01 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 45 - HA MET 383 far 0 65 0 - 8.3-29.5 Violated in 20 structures by 2.46 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 5.10 A increased from 4.08 A): 1 out of 6 assignments used, quality = 0.97: QD2 LEU 86 + HA MET 83 OK 97 98 100 99 4.2-5.2 2.1/3062=89, 4.3/382=67...(5) ?HB3 LEU 73 - HA MET 83 far 7 100 8 - 5.5-6.7 QG2 VAL 77 - HA MET 83 far 0 95 0 - 5.9-6.9 QG1 VAL 77 - HA MET 83 far 0 100 0 - 6.0-9.4 QG1 VAL 88 - HA MET 83 far 0 99 0 - 8.0-8.8 QD2 LEU 86 - HA MET 383 far 0 98 0 - 9.1-23.7 Violated in 2 structures by 0.01 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.92 A increased from 3.48 A): 3 out of 7 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 4.0-4.3 8130=80, 2977/3.0=63...(11) HB2 LEU 86 + HA MET 83 OK 81 96 98 87 2.3-4.4 3055/3062=58, 4.0/382=45...(4) HG LEU 86 + HA MET 83 OK 31 60 58 90 3.3-5.4 2.1/3062=69, 2.1/2975=44...(4) HG2 ARG 78 - HA MET 83 far 7 99 8 - 4.2-7.6 QB LEU 84 - HA MET 83 far 0 81 0 - 5.2-5.6 HB2 LEU 45 - HA MET 383 far 0 81 0 - 9.3-34.8 HB3 ARG 74 - HA MET 83 far 0 81 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.99: QE MET 83 + HB2 MET 83 OK 99 100 100 99 1.7-2.4 8124=81, 1636/3004=50...(10) HG2 ARG 78 - HB2 MET 83 far 10 99 10 - 3.1-7.5 HG LEU 86 - HB2 MET 83 far 2 60 3 - 4.1-7.7 QB LEU 84 - HB2 MET 83 far 0 81 0 - 4.3-4.9 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 4.7-6.6 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 7.4-8.0 HB2 LEU 45 - HB2 MET 383 far 0 81 0 - 7.7-34.5 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 3.6-3.6 3.6=100 H ARG 78 - HA MET 83 far 0 85 0 - 6.9-7.7 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 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.91 A increased from 4.63 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 4.5-4.9 1078/2.9=92, 3.6/2971=80...(13) H ARG 78 - HG3 MET 83 far 0 85 0 - 5.7-6.4 Violated in 0 structures by 0.00 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 3.7-4.5 1068/1.8=91, 3.0/2971=77...(13) Violated in 3 structures by 0.01 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.50 A increased from 5.38 A): 1 out of 2 assignments used, quality = 0.81: H GLN 82 + HG2 MET 83 OK 81 92 90 99 5.0-6.3 347/1068=93, 1646/3.3=53 H GLU 85 - HG2 MET 83 far 0 99 0 - 6.6-7.4 Violated in 13 structures by 0.25 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 5.03 A increased from 4.74 A): 2 out of 2 assignments used, quality = 1.00: H LEU 84 + HG2 MET 83 OK 97 97 100 100 4.5-4.9 1078/2.9=91, 2980/1.8=80...(11) H ARG 78 + HG2 MET 83 OK 96 97 100 99 4.7-5.5 1022=84, 4.1/2946=67...(6) Violated in 0 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 2.8-3.8 1068=100, 2981/1.8=67...(12) Violated in 0 structures by 0.00 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 2.4-3.2 1078/1.8=91, 4.6=77...(14) H ARG 78 + HB3 MET 83 OK 34 97 53 66 4.3-6.5 1022/2.9=43, 1025/4.1=41 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 2.1-3.6 4.0=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 2.4-2.9 1078=95, 348/4.0=60...(14) H ARG 78 - HB2 MET 83 far 0 85 0 - 5.0-6.3 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 2.2-3.4 4.0=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 5 assignments used, quality = 0.99: HA LYS 80 + HB3 MET 83 OK 98 100 100 98 3.1-4.8 8127/4.1=70, 2903/4.0=48...(7) HA LEU 84 + HB3 MET 83 OK 67 71 95 99 3.8-5.2 ~1078=57, 3.0/2985=52...(12) HA ARG 66 - HB3 MET 83 far 0 96 0 - 7.6-9.6 HD3 PRO 112 - HB3 MET 83 far 0 87 0 - 9.6-10.9 HA LEU 45 - HB3 MET 383 far 0 71 0 - 9.7-33.8 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 5 assignments used, quality = 0.97: HA LYS 80 + HB2 MET 83 OK 89 100 90 99 2.7-5.2 8127/2977=78...(7) HA LEU 84 + HB2 MET 83 OK 70 71 100 99 3.7-4.6 3.0/1078=79, 4.0/3004=57...(10) HA ARG 66 - HB2 MET 83 far 0 96 0 - 7.1-8.3 HA LEU 45 - HB2 MET 383 far 0 71 0 - 9.0-33.2 HD3 PRO 112 - HB2 MET 83 far 0 87 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 1 out of 8 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 far 10 100 10 - 2.2-6.2 QD2 LEU 45 - HG LEU 384 far 0 93 0 - 6.2-25.6 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 6.9-9.6 QD1 LEU 87 - HG LEU 384 far 0 100 0 - 8.2-17.8 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 9.0-11.2 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 4.38 A increased from 3.89 A): 1 out of 6 assignments used, quality = 0.90: QD1 LEU 73 + HG LEU 84 OK 90 100 90 100 2.2-5.2 2997/2.1=99, 2939/321=69...(16) ?HB3 LEU 73 - HG LEU 84 far 4 39 10 - 4.4-8.0 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 6.5-9.2 QD2 LEU 62 - HG LEU 384 far 0 99 0 - 7.6-13.3 HB3 ARG 44 - HG LEU 384 far 0 89 0 - 8.5-27.2 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 8.9-14.3 Violated in 4 structures by 0.10 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.70 A increased from 2.40 A): 2 out of 16 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.3-2.6 2.3=100 QE MET 83 + QD1 LEU 84 OK 87 93 98 95 2.5-3.1 1636=64, 1635/2997=37...(15) HG2 ARG 70 - QD1 LEU 84 far 7 92 8 - 3.0-3.8 ?HB3 LEU 73 - QD1 LEU 84 far 3 28 10 - 2.7-4.8 QD LYS 80 - QD1 LEU 84 far 2 87 3 - 2.0-5.2 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 5.3-8.5 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.3-7.3 HB2 LEU 45 - QD1 LEU 384 far 0 100 0 - 5.5-26.6 QB ARG 48 - QD1 LEU 384 far 0 76 0 - 6.1-20.7 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 6.9-12.8 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 8.6-19.3 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 8.8-10.2 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 9.0-10.7 QB LEU 84 - QD1 LEU 384 far 0 100 0 - 9.4-13.1 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 11 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 0 95 0 - 4.3-5.0 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.9-8.1 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 5.6-6.4 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 6.6-8.9 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 7.8-19.0 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 8.3-19.3 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.5-10.2 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 8.8-15.1 HG2 GLN 91 - QD1 LEU 384 far 0 90 0 - 8.9-19.3 HB3 GLU 41 - QD1 LEU 384 far 0 68 0 - 9.2-28.1 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 = 0.96: HA ARG 70 + QD1 LEU 84 OK 96 98 100 97 1.7-2.4 3.0/8321=45, 2.5/2573=44...(13) Violated in 0 structures by 0.00 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + QD1 LEU 84 OK 97 100 100 97 1.6-3.0 2.1/3067=41, 1918=40...(19) ?HB3 LEU 73 - QD1 LEU 84 far 4 39 10 - 2.7-4.8 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 6.7-8.5 HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 7.3-23.9 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 7.7-11.7 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 7.8-10.6 QD1 LEU 73 - QD1 LEU 384 far 0 100 0 - 9.8-15.0 Violated in 2 structures by 0.04 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 4.20 A increased from 3.74 A): 1 out of 8 assignments used, quality = 0.88: QG1 VAL 88 + QB LEU 84 OK 88 95 100 94 3.6-4.5 2.1/3001=73, 4.0/3015=37...(7) QD2 LEU 86 - QB LEU 384 far 5 100 5 - 4.7-16.6 QD2 LEU 86 - QB LEU 84 far 0 100 0 - 5.7-6.9 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 7.2-8.3 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 8.3-10.6 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 8.5-11.3 QQG VAL 104 - QB LEU 84 far 0 78 0 - 9.8-11.0 Violated in 5 structures by 0.03 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 7 assignments used, quality = 0.00: HB3 LEU 65 - QB LEU 84 far 0 100 0 - 5.1-6.5 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.3-6.3 HB3 LEU 89 - QB LEU 84 far 0 89 0 - 5.9-7.4 HB3 LEU 89 - QB LEU 384 far 0 89 0 - 7.4-17.2 HB3 LEU 86 - QB LEU 384 far 0 96 0 - 8.2-17.4 HB3 LEU 93 - QB LEU 384 far 0 85 0 - 9.1-20.8 Violated in 20 structures by 1.51 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.86 A increased from 4.10 A): 1 out of 5 assignments used, quality = 0.76: HB2 MET 83 + QB LEU 84 OK 76 76 100 100 4.3-4.9 3004/2.3=96...(15) HG3 GLU 113 - QB LEU 84 far 3 65 5 - 4.4-11.3 HG3 GLU 81 - QB LEU 84 far 0 76 0 - 5.6-6.5 HG3 GLU 113 - QB LEU 384 far 0 65 0 - 6.9-13.6 HG3 GLU 81 - QB LEU 384 far 0 76 0 - 8.6-18.1 Violated in 3 structures by 0.01 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.65: HB VAL 88 + QB LEU 84 OK 65 71 100 92 3.1-4.0 2.1/2998=71...(7) HB2 LEU 87 - QB LEU 84 far 4 81 5 - 4.3-6.9 HB2 LEU 87 - QB LEU 384 far 0 81 0 - 7.0-18.4 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.8-9.3 HB VAL 88 - QB LEU 384 far 0 71 0 - 9.9-14.8 Violated in 1 structures by 0.01 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.80: HB2 CYS 69 + QD1 LEU 84 OK 80 97 100 83 2.3-3.8 4.6/8321=39, 3005/2.3=30...(7) HG2 MET 83 - QD1 LEU 84 far 0 100 0 - 4.7-5.5 HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 7.7-23.6 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 8.1-9.0 Violated in 3 structures by 0.02 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 67 - QD1 LEU 84 far 0 89 0 - 6.8-8.5 HG2 GLU 76 - QD1 LEU 84 far 0 57 0 - 6.9-8.1 Violated in 20 structures by 3.08 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.82: HB2 MET 83 + QD1 LEU 84 OK 82 85 100 96 2.5-3.1 1078/3025=47...(12) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 6.0-7.7 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 6.9-13.3 HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 6.9-15.2 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 7.5-8.8 HG3 GLU 81 - QD1 LEU 384 far 0 85 0 - 9.1-15.9 Violated in 0 structures by 0.00 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.50 A increased from 5.17 A): 1 out of 2 assignments used, quality = 0.72: HB2 CYS 69 + QB LEU 84 OK 72 73 100 98 3.5-5.3 3002/2.3=87, 4.6/8249=57...(6) HG2 MET 83 - QB LEU 84 far 0 87 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 4.04 A increased from 3.59 A): 1 out of 7 assignments used, quality = 0.97: HD2 PRO 75 + QD1 LEU 84 OK 97 100 98 100 3.3-4.1 1.8/8315=95, 2683=86...(12) HA ARG 46 - QD1 LEU 384 far 0 73 0 - 5.4-24.9 HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 5.6-7.0 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 5.8-6.4 HB3 SER 111 - QD1 LEU 84 far 0 97 0 - 7.2-9.1 HA PRO 112 - QD1 LEU 84 far 0 71 0 - 9.2-10.7 HB3 SER 111 - QD1 LEU 384 far 0 97 0 - 9.5-17.2 Violated in 2 structures by 0.05 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 4.20 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 75 + QD1 LEU 84 OK 98 99 100 100 3.1-4.3 2695=80, 2.2/2697=73...(7) Violated in 1 structures by 0.03 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 67 - QB LEU 84 far 0 93 0 - 5.1-7.0 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.4-6.7 HA LEU 86 - QB LEU 384 far 0 99 0 - 7.3-17.4 HA GLU 76 - QB LEU 84 far 0 100 0 - 9.1-10.5 HA GLU 60 - QB LEU 384 far 0 71 0 - 9.4-16.3 HA GLU 67 - QB LEU 384 far 0 93 0 - 9.8-17.1 Violated in 20 structures by 1.59 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.35 A increased from 3.87 A): 1 out of 5 assignments used, quality = 0.99: H LEU 86 + QB LEU 84 OK 99 99 100 100 3.9-4.4 358/1087=69, 383/2.5=67...(10) HZ PHE 47 - QB LEU 84 far 0 90 0 - 5.8-6.9 HZ PHE 47 - QB LEU 384 far 0 90 0 - 7.3-17.6 H LEU 86 - QB LEU 384 far 0 99 0 - 9.2-16.9 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 9.3-10.6 Violated in 2 structures by 0.02 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 5.15 A increased from 4.34 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + QB LEU 84 OK 97 97 100 100 4.4-5.1 3017/2.5=84, 363/3009=74...(9) H LEU 87 - QB LEU 384 far 0 97 0 - 7.6-17.1 Violated in 0 structures by 0.00 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 1.8-2.4 1087=93, 354/1079=68...(11) H GLN 82 - QB LEU 84 far 4 73 5 - 4.1-4.9 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 8.6-10.4 H ALA 43 - QB LEU 384 far 0 92 0 - 8.8-24.1 H ALA 42 - QB LEU 384 far 0 100 0 - 9.2-26.4 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 3 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.7 1079=99, 3025/2.3=58...(15) H CYS 49 - QB LEU 384 far 0 71 0 - 5.2-22.5 H ARG 78 - QB LEU 84 far 0 68 0 - 7.8-9.0 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 4.2-4.8 353/1079=88, 1074/2.3=69...(8) Violated in 2 structures by 0.00 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.93: H VAL 88 + QB LEU 84 OK 93 93 100 100 3.7-4.5 3020/2.5=77, 3.9/3001=74...(9) H VAL 88 - QB LEU 384 far 0 93 0 - 8.1-15.9 Violated in 0 structures by 0.00 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.95: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.5-4.0 383=86, 358/3.6=84...(10) HZ PHE 47 + HA LEU 84 OK 25 73 40 85 5.1-6.3 3099/3128=54...(4) HD1 TRP 72 - HA LEU 84 far 0 65 0 - 8.6-9.5 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 3.2-3.8 1104/3123=60...(10) 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 3 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.5-3.6 3.6=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.4-6.7 HE21 GLN 71 - HA LEU 84 far 0 97 0 - 9.7-11.1 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 3 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.7-2.8 3.0=100 H CYS 49 - HA LEU 384 far 0 71 0 - 7.8-26.8 H ARG 78 - HA LEU 84 far 0 68 0 - 8.7-9.6 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 3.1-3.7 1123/3123=75...(10) Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.92 A increased from 4.14 A): 1 out of 4 assignments used, quality = 0.97: H GLU 85 + HG LEU 84 OK 97 97 100 100 3.3-4.9 1087/2.5=95, 3024/2.1=87...(6) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 8.1-11.7 H ALA 43 - HG LEU 384 far 0 73 0 - 9.2-28.3 H ALA 42 - HG LEU 384 far 0 99 0 - 9.7-30.8 Violated in 1 structures by 0.00 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 4.00 A increased from 3.56 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + HG LEU 84 OK 100 100 100 100 1.8-4.0 1079/321=90, 3025/2.1=85...(10) H CYS 49 - HG LEU 384 far 0 71 0 - 7.0-26.8 H ARG 78 - HG LEU 84 far 0 68 0 - 7.1-9.7 Violated in 1 structures by 0.00 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 5.14 A increased from 4.57 A): 1 out of 4 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 93 93 100 100 4.6-5.2 3009/2.3=86, 358/3024=73...(8) HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 5.7-7.0 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 6.7-7.8 HZ PHE 47 - QD1 LEU 384 far 0 73 0 - 8.8-18.3 Violated in 2 structures by 0.01 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.33 A increased from 4.08 A): 1 out of 5 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 4.0-4.3 1087/2.3=89, 354/3025=74...(10) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 7.0-8.4 H ALA 43 - QD1 LEU 84 far 0 73 0 - 9.3-10.7 H ALA 43 - QD1 LEU 384 far 0 73 0 - 9.5-24.9 H ALA 42 - QD1 LEU 384 far 0 99 0 - 9.7-27.0 Violated in 1 structures by 0.00 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.8-2.5 1079/2.3=75, 1080=58...(18) H ARG 78 - QD1 LEU 84 far 0 68 0 - 5.6-6.5 H CYS 49 - QD1 LEU 384 far 0 71 0 - 7.4-23.1 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.48 A increased from 4.22 A): 2 out of 2 assignments used, quality = 0.91: H GLN 71 + QD1 LEU 84 OK 77 93 83 100 4.3-5.1 3.6/2996=75, 222/8321=64...(9) H ARG 74 + QD1 LEU 84 OK 62 63 100 99 3.3-4.5 4.8/8315=57, 4.8/3006=48...(14) Violated in 0 structures by 0.00 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 4 assignments used, quality = 0.00: H ARG 66 - QD1 LEU 84 far 0 87 0 - 5.6-6.9 H LEU 65 - QD1 LEU 84 far 0 60 0 - 7.6-8.9 HE ARG 44 - QD1 LEU 384 far 0 71 0 - 8.3-25.4 HE ARG 44 - QD1 LEU 84 far 0 71 0 - 9.1-10.6 Violated in 20 structures by 1.50 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 45 - HG3 GLU 381 far 2 78 3 - 4.2-27.0 QD1 LEU 84 - HG3 GLU 81 far 0 96 0 - 6.0-7.7 QD1 LEU 87 - HG3 GLU 381 far 0 96 0 - 8.0-19.4 QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 8.3-10.1 QD1 LEU 84 - HG3 GLU 381 far 0 96 0 - 9.1-15.9 QD2 LEU 89 - HG3 GLU 81 far 0 93 0 - 9.2-12.6 QD2 LEU 89 - HG3 GLU 381 far 0 93 0 - 9.4-19.7 Violated in 20 structures by 2.25 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 18 assignments used, quality = 0.00: QD2 LEU 45 - HG2 GLU 381 far 2 78 3 - 4.0-26.0 QD2 LEU 45 - HG2 GLU 385 far 1 44 3 - 4.0-23.3 QD1 LEU 84 - HG2 GLU 85 far 0 58 0 - 5.1-6.8 QD2 LEU 89 - HG2 GLU 85 far 0 56 0 - 5.2-7.3 QD1 LEU 87 - HG2 GLU 85 far 0 58 0 - 5.4-7.8 QD1 LEU 84 - HG2 GLU 81 far 0 96 0 - 6.3-7.8 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 6.6-7.9 QD1 LEU 87 - HG2 GLU 381 far 0 96 0 - 6.7-18.3 QD1 LEU 65 - HG2 GLU 385 far 0 65 0 - 7.5-14.0 QD2 LEU 89 - HG2 GLU 385 far 0 56 0 - 7.5-16.0 QD1 LEU 87 - HG2 GLU 385 far 0 58 0 - 7.8-17.0 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 8.0-10.0 QD1 LEU 84 - HG2 GLU 381 far 0 96 0 - 8.0-15.7 QD2 LEU 89 - HG2 GLU 381 far 0 93 0 - 8.4-19.7 QD2 LEU 89 - HG2 GLU 81 far 0 93 0 - 8.9-13.0 QD1 LEU 84 - HG2 GLU 385 far 0 58 0 - 9.4-15.5 Violated in 20 structures by 0.61 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 0 out of 8 assignments used, quality = 0.00: QG1 VAL 88 - HG3 GLU 85 poor 20 98 20 - 4.1-5.2 QD2 LEU 86 - HG3 GLU 385 far 0 68 0 - 6.5-19.4 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 6.5-10.0 QD1 LEU 93 - HG3 GLU 385 far 0 85 0 - 6.7-20.1 QD2 LEU 86 - HG3 GLU 85 far 0 68 0 - 7.0-8.1 QD1 LEU 118 - HG3 GLU 85 far 0 90 0 - 8.4-9.5 QG1 VAL 88 - HG3 GLU 385 far 0 98 0 - 8.5-12.2 QD2 LEU 118 - HG3 GLU 85 far 0 100 0 - 9.0-9.9 Violated in 20 structures by 0.72 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.90 A increased from 4.35 A): 1 out of 15 assignments used, quality = 0.93: QG1 VAL 88 + HG2 GLU 85 OK 93 98 100 95 3.3-4.7 3032/326=79, 3033/2.5=65 QD2 LEU 86 - HG2 GLU 381 far 4 37 10 - 4.0-19.9 QD2 LEU 86 - HG2 GLU 385 far 0 68 0 - 6.5-18.8 QD1 LEU 93 - HG2 GLU 385 far 0 85 0 - 6.8-19.6 QD1 LEU 93 - HG2 GLU 381 far 0 49 0 - 7.1-22.7 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 7.5-9.8 QD2 LEU 86 - HG2 GLU 85 far 0 68 0 - 7.5-8.0 QD1 LEU 93 - HG2 GLU 85 far 0 85 0 - 7.8-10.4 QG1 VAL 88 - HG2 GLU 385 far 0 98 0 - 8.2-11.8 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 8.8-11.6 QD1 LEU 118 - HG2 GLU 85 far 0 90 0 - 9.2-10.4 QG1 VAL 88 - HG2 GLU 381 far 0 61 0 - 9.5-15.7 QD2 LEU 118 - HG2 GLU 85 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.87: QG1 VAL 88 + HA GLU 85 OK 87 90 100 96 2.7-3.7 2.1/3151=72, 4.0/3045=41...(6) QD1 LEU 93 - HA GLU 85 far 0 96 0 - 6.3-9.2 QD1 LEU 93 - HA GLU 385 far 0 96 0 - 8.2-19.4 QD1 LEU 118 - HA GLU 85 far 0 98 0 - 8.7-9.9 QG1 VAL 88 - HA GLU 385 far 0 90 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 5.16 A increased from 4.59 A): 1 out of 8 assignments used, quality = 0.90: QG1 VAL 88 + QB GLU 85 OK 90 90 100 100 4.4-5.4 3032/2.5=95, 3031/2.5=76...(7) QD1 LEU 93 - QB GLU 85 far 2 96 3 - 5.4-8.9 QD1 LEU 93 - QB GLU 385 far 0 96 0 - 7.7-18.9 QD1 LEU 118 - QB GLU 85 far 0 98 0 - 8.2-9.3 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 8.8-9.9 QG1 VAL 88 - QB GLU 385 far 0 90 0 - 9.1-12.5 QG1 VAL 77 - QB GLU 85 far 0 83 0 - 9.5-12.3 Violated in 3 structures by 0.02 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 5.50 A increased from 4.82 A): 2 out of 10 assignments used, quality = 0.37: HA SER 79 + HG2 GLU 81 OK 21 52 88 46 4.3-7.7 342/5.0=27, 344/4.9=25 HB2 SER 79 + HG2 GLU 81 OK 20 52 88 44 2.1-6.5 344/4.9=26, 342/5.0=24 HB2 SER 79 - HG2 GLU 381 far 0 52 0 - 6.5-27.0 HA SER 79 - HG2 GLU 381 far 0 52 0 - 7.7-25.5 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 8.2-10.7 HA GLU 41 - HG2 GLU 381 far 0 65 0 - 8.3-29.2 HA SER 79 - HG2 GLU 85 far 0 89 0 - 8.6-11.1 HA PRO 109 - HG2 GLU 85 far 0 100 0 - 8.6-10.5 HA PRO 109 - HG2 GLU 81 far 0 65 0 - 9.8-15.9 HA GLU 41 - HG2 GLU 385 far 0 100 0 - 9.8-26.9 Violated in 3 structures by 0.08 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: HA PRO 109 - HG3 GLU 85 far 0 100 0 - 7.4-9.0 HB2 SER 79 - HG3 GLU 85 far 0 89 0 - 8.4-10.7 Violated in 20 structures by 3.28 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 5.15 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.72: H SER 111 + HG3 GLU 85 OK 72 100 100 72 3.6-5.0 3041/2.5=70, 4.8/3758=6 Violated in 1 structures by 0.00 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 4.40 A increased from 3.91 A): 1 out of 4 assignments used, quality = 0.82: H GLU 85 + HG3 GLU 85 OK 82 83 100 100 3.4-4.4 1085/1.8=78, 3.0/325=78...(5) H GLU 114 - HG3 GLU 85 far 2 76 3 - 4.6-6.4 H GLN 82 - HG3 GLU 85 far 0 100 0 - 6.5-7.2 HE21 GLN 71 - HG3 GLU 385 far 0 97 0 - 9.7-23.6 Violated in 2 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 85 far 2 99 3 - 5.2-6.3 H SER 111 - HG2 GLU 81 far 0 64 0 - 7.9-12.7 Violated in 20 structures by 1.21 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 8 assignments used, quality = 0.97: H GLU 85 + HG2 GLU 85 OK 94 96 100 98 2.0-3.6 1085=75, 3.0/326=60...(7) H GLN 82 + HG2 GLU 81 OK 53 60 95 93 2.3-4.1 1058/1.8=63, 1062/3.0=47...(7) H GLN 82 - HG2 GLU 85 far 0 97 0 - 4.9-7.1 H GLU 85 - HG2 GLU 81 far 0 58 0 - 5.1-6.9 H GLN 82 - HG2 GLU 381 far 0 60 0 - 6.5-24.2 H ALA 42 - HG2 GLU 381 far 0 55 0 - 8.2-30.0 H GLU 85 - HG2 GLU 381 far 0 58 0 - 8.3-21.4 H ALA 43 - HG2 GLU 381 far 0 65 0 - 9.7-27.7 Violated in 0 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 5.26 A increased from 4.20 A): 1 out of 1 assignment used, quality = 0.80: H SER 111 + QB GLU 85 OK 80 99 100 80 4.5-5.2 3036/2.5=74, 3.8/3738=11...(4) Violated in 1 structures by 0.00 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.0-2.3 3.4=100 H GLN 82 - QB GLU 85 lone 1 100 40 2 4.0-4.8 2.9/220=2 H GLU 114 - QB GLU 85 far 0 90 0 - 5.8-7.3 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 3 assignments used, quality = 0.00: H GLU 113 - QB GLU 85 far 2 100 3 - 4.6-6.6 H GLY 110 - QB GLU 85 far 0 99 0 - 5.6-6.5 H GLU 113 - QB GLU 385 far 0 100 0 - 9.6-14.7 Violated in 20 structures by 0.57 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 GLU 114 - HA GLU 85 far 0 76 0 - 6.5-8.1 H GLN 82 - HA GLU 85 far 0 100 0 - 6.5-7.2 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 3.4-4.1 372=98, 1121/3151=62...(5) Violated in 3 structures by 0.01 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.3-3.0 2.9=100 HB3 LEU 89 + HA LEU 86 OK 25 100 35 72 3.8-4.6 1886=44, 1146/408=30 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 8.7-10.1 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 9.2-13.1 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 2.1-2.5 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 5 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-3.2 3.1=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 6.8-8.0 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 7.9-9.3 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 0 out of 11 assignments used, quality = 0.00: QD1 LEU 87 - QD2 LEU 86 far 15 99 15 - 1.8-3.9 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 5.0-6.8 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 5.3-16.5 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 5.5-6.7 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 6.4-8.4 QD1 LEU 87 - QD2 LEU 386 far 0 99 0 - 7.4-19.6 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 7.5-10.8 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 8.3-9.9 QD2 LEU 45 - QD2 LEU 386 far 0 90 0 - 9.0-24.5 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 9.4-16.0 Violated in 19 structures by 0.93 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 1 out of 16 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 poor 18 54 43 79 1.8-4.7 2.5/4008=21, ~4007=17...(15) HG LEU 87 - QD2 LEU 86 far 5 100 5 - 1.8-5.0 HG2 ARG 123 - QD2 LEU 122 far 2 72 3 - 3.3-7.3 HB ILE 100 - QD2 LEU 122 far 0 77 0 - 3.8-7.6 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 4.1-8.6 HG LEU 84 - QD2 LEU 386 far 0 99 0 - 4.6-18.9 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 6.0-7.5 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 6.2-8.9 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 6.5-10.4 HG3 PRO 112 - QD2 LEU 386 far 0 97 0 - 6.9-16.5 HB3 GLU 53 - QD2 LEU 422 far 0 58 0 - 7.5-20.8 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 7.6-9.3 QB ARG 48 - QD2 LEU 386 far 0 63 0 - 9.3-22.7 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 9.4-12.8 HB3 ARG 74 - QD2 LEU 386 far 0 95 0 - 10.0-23.1 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 9 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 5.1-6.1 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 7.4-9.1 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 7.7-11.9 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 8.7-10.9 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 8.8-17.4 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 9.3-12.3 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 4.65 A increased from 3.72 A): 1 out of 11 assignments used, quality = 0.73: HB2 LEU 87 + QD2 LEU 86 OK 73 78 100 93 2.2-4.9 3.9/1105=62, ~3114=27...(10) QG GLU 125 - QD2 LEU 122 far 14 78 18 - 2.1-8.2 HB2 PRO 126 - QD2 LEU 122 far 4 76 5 - 4.3-12.6 QB GLN 107 - QD2 LEU 122 lone 0 76 43 1 4.4-7.2 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 5.8-7.8 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 6.4-10.0 QG GLU 125 - QD2 LEU 422 far 0 78 0 - 7.1-26.5 HB VAL 88 - QD2 LEU 386 far 0 87 0 - 8.0-19.0 QB GLN 107 - QD2 LEU 86 far 0 99 0 - 9.1-12.6 HG2 PRO 97 - QD2 LEU 422 far 0 56 0 - 9.5-21.3 HB2 PRO 126 - QD2 LEU 422 far 0 76 0 - 9.6-32.5 Violated in 3 structures by 0.03 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 2.1-2.5 3.1=100 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.8-7.6 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 8.8-10.6 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 9 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 5 100 5 - 2.7-5.3 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 6.2-8.4 HG LEU 84 - QD1 LEU 386 far 0 99 0 - 6.4-18.8 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 7.8-9.1 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 8.1-11.2 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 9.2-11.0 HG3 PRO 112 - QD1 LEU 386 far 0 97 0 - 9.4-16.7 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 9.5-11.1 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 14 assignments used, quality = 0.94: HB2 LEU 86 + QD1 LEU 86 OK 94 99 100 95 2.1-2.6 3.1=83, 3073/4.3=21...(11) QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.1-5.7 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 5.4-7.8 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 5.6-6.9 QB LEU 84 - QD1 LEU 386 far 0 90 0 - 6.6-16.6 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 7.8-9.1 QE MET 83 - QD1 LEU 386 far 0 100 0 - 7.9-19.1 HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 7.9-20.9 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 9.2-10.9 HG3 PRO 109 - QD1 LEU 86 far 0 76 0 - 9.3-12.0 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 9.5-11.1 HB2 ARG 108 - QD1 LEU 86 far 0 99 0 - 9.7-13.5 HG2 ARG 78 - QD1 LEU 386 far 0 100 0 - 9.8-26.2 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.92: HG3 MET 83 + QD1 LEU 86 OK 92 99 100 92 2.1-3.8 1.8/3058=65, 3.9/3062=56...(4) QG GLU 90 - QD1 LEU 86 far 0 89 0 - 5.1-6.9 QG GLU 90 - QD1 LEU 386 far 0 89 0 - 8.4-23.3 Violated in 0 structures by 0.00 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 7.0-9.0 HG3 GLU 85 - QD1 LEU 86 far 0 100 0 - 7.8-8.6 HG3 GLU 85 - QD1 LEU 386 far 0 100 0 - 9.0-19.3 HG2 PRO 40 - QD1 LEU 86 far 0 98 0 - 9.7-11.2 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 10.0-12.8 Violated in 20 structures by 3.09 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.72: HG2 MET 83 + QD1 LEU 86 OK 72 73 100 97 2.7-4.7 1.8/3056=88, 3.9/3062=67 HB2 CYS 69 - QD1 LEU 86 far 0 87 0 - 5.3-6.8 HD3 ARG 44 - QD1 LEU 86 far 0 97 0 - 5.8-7.0 Violated in 2 structures by 0.01 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 4 83 5 - 4.5-6.5 HA ARG 44 - QD1 LEU 86 far 0 85 0 - 7.9-9.0 QB PRO 40 - QD1 LEU 86 far 0 90 0 - 7.9-9.2 HB3 TRP 72 - QD1 LEU 86 far 0 97 0 - 8.8-10.1 Violated in 20 structures by 1.23 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 7 assignments used, quality = 0.00: HE2 LYS 80 - QD1 LEU 386 far 7 99 8 - 3.5-20.2 HD2 ARG 78 - QD1 LEU 86 far 7 68 10 - 4.4-5.8 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 7.0-8.1 HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 7.5-11.3 HD2 ARG 66 - QD1 LEU 386 far 0 100 0 - 8.7-15.7 HD2 ARG 78 - QD1 LEU 386 far 0 68 0 - 9.1-25.4 HD2 ARG 66 - QD1 LEU 86 far 0 100 0 - 9.7-13.0 Violated in 18 structures by 0.90 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 73 - QD1 LEU 86 far 0 100 0 - 5.4-7.1 HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 8.8-12.4 HD2 ARG 70 - QD1 LEU 386 far 0 100 0 - 9.3-21.5 Violated in 20 structures by 2.94 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.83: HA MET 83 + QD1 LEU 86 OK 83 90 100 92 1.8-3.4 3.9/3056=39...(7) HD2 PRO 109 - QD1 LEU 86 far 0 89 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 8 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 - 5.3-6.3 QE MET 83 - HB3 LEU 86 far 0 100 0 - 5.6-6.5 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 7.0-10.0 QB LEU 84 - HB3 LEU 386 far 0 90 0 - 8.2-17.4 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 8.9-11.3 HG3 PRO 109 - HB3 LEU 86 far 0 76 0 - 9.1-12.6 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 6 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.3-3.0 3.0=100 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 3.8-6.4 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.1-8.0 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 7.0-10.6 HG LEU 84 - HB3 LEU 386 far 0 100 0 - 8.7-19.7 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.58 A increased from 4.07 A): 1 out of 1 assignment used, quality = 0.80: QD2 LEU 73 + HB3 LEU 86 OK 80 83 100 97 3.0-4.7 3068/3.1=62...(7) Violated in 4 structures by 0.06 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 5.50 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 86 OK 100 100 100 100 2.5-5.9 3068/2.1=100...(12) Violated in 2 structures by 0.04 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 84 OK 100 100 100 100 1.7-3.8 2.1/8312=84, 2938/2.3=48...(20) QD2 LEU 73 - QD1 LEU 384 far 0 100 0 - 8.3-15.9 Violated in 3 structures by 0.05 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 3.72 A increased from 2.98 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + QD1 LEU 86 OK 97 100 100 97 2.3-3.7 1784/3062=39...(11) QD2 LEU 73 - QD1 LEU 386 far 0 100 0 - 9.2-19.5 Violated in 2 structures by 0.01 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 5 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 - 6.0-6.7 HB3 LEU 45 - HB2 LEU 386 far 0 63 0 - 8.1-34.5 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 8.7-11.3 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 2.0-2.6 4.0=99, 3073/1.8=76...(14) HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 6.2-7.9 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 72 - HB3 LEU 86 far 17 97 18 - 5.2-7.4 HZ2 TRP 72 - HB3 LEU 86 far 0 78 0 - 5.7-7.8 QE PHE 47 - HB3 LEU 86 far 0 87 0 - 6.6-8.0 Violated in 17 structures by 0.67 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 2.1-3.5 4.0=94, 1096/1.8=80...(15) HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 6.5-8.4 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 72 - HB2 LEU 86 far 6 85 8 - 5.3-7.8 HZ2 TRP 72 - HB2 LEU 86 far 0 93 0 - 5.8-8.3 QE PHE 47 - HB2 LEU 86 far 0 97 0 - 6.7-8.5 Violated in 20 structures by 1.26 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.52: H LEU 86 + HG LEU 86 OK 52 100 53 99 3.0-4.5 1096/3.0=53, 3077/2.1=49...(14) HZ PHE 47 - HG LEU 86 far 0 95 0 - 5.6-8.4 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 8.8-11.9 Violated in 18 structures by 0.56 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.74 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 1.8-4.8 1105/2.1=88, 359/3075=81...(13) Violated in 3 structures by 0.00 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 4.29 A increased from 3.61 A): 1 out of 4 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 3.5-4.3 1098=98, 3075/2.1=88...(12) HZ PHE 47 - QD2 LEU 86 far 2 95 3 - 4.6-5.8 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 7.2-9.4 H LEU 86 - QD2 LEU 386 far 0 100 0 - 8.6-21.7 Violated in 1 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.57 A increased from 4.06 A): 3 out of 6 assignments used, quality = 0.90: HH2 TRP 72 + QD2 LEU 86 OK 66 85 100 78 2.7-4.9 ~3081=41, 2.5/193=32...(5) HZ2 TRP 72 + QD2 LEU 86 OK 59 93 85 75 3.2-5.5 193=41, 3081/2.1=33...(5) H ARG 103 + QD2 LEU 122 OK 28 54 55 94 3.9-6.4 3994/2.1=59...(9) H ILE 100 - QD2 LEU 122 far 6 63 10 - 4.6-8.2 QE PHE 47 - QD2 LEU 86 lone 1 97 30 2 4.4-6.0 1787/8187=2 H GLU 67 - QD2 LEU 386 far 0 98 0 - 8.8-17.4 Violated in 0 structures by 0.00 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 0 out of 7 assignments used, quality = 0.00: H ARG 124 - QD2 LEU 122 far 4 78 5 - 4.0-6.3 H LEU 73 - QD2 LEU 86 far 0 97 0 - 6.8-8.8 H ARG 108 - QD2 LEU 122 far 0 68 0 - 7.1-10.0 H ARG 78 - QD2 LEU 386 far 0 73 0 - 8.9-24.3 H ARG 108 - QD2 LEU 86 far 0 93 0 - 9.0-12.8 H ARG 78 - QD2 LEU 86 far 0 73 0 - 9.6-10.6 H CYS 49 - QD2 LEU 86 far 0 71 0 - 9.6-11.7 Violated in 20 structures by 1.72 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 4.44 A increased from 3.74 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.5-4.2 4.3=100 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 6.6-7.5 HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 5.23 A increased from 4.64 A): 1 out of 3 assignments used, quality = 0.91: HZ2 TRP 72 + QD1 LEU 86 OK 91 98 100 93 4.1-5.1 198/3068=70, 193/2.1=41...(6) QE PHE 47 - QD1 LEU 86 far 0 95 0 - 6.5-7.2 H TRP 72 - QD1 LEU 86 far 0 97 0 - 8.4-9.8 Violated in 0 structures by 0.00 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 3.4-4.6 1105/2.1=92, 1108/3.1=79...(7) 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 2.2-3.9 4.3=100 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 2.2-4.2 4.3=90, 1108/1.8=80...(10) Violated in 2 structures by 0.01 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 2.8-2.9 3.0=100 H ILE 100 - HA ARG 103 far 0 67 0 - 6.9-7.6 QE PHE 47 - HA LEU 86 far 0 95 0 - 7.2-7.8 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 7.9-9.0 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 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.92 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.68: H GLU 90 + HA LEU 86 OK 68 73 100 93 4.0-4.8 408=70, 4.3/1886=54, 412/3088=49 Violated in 0 structures by 0.00 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 5.22 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.94: H LEU 89 + HA LEU 86 OK 94 97 100 97 4.6-5.0 366/3.6=71, 1131/1886=67...(4) H GLY 127 - HA ARG 103 far 0 34 0 - 5.9-18.0 H GLN 101 - HA ARG 103 far 0 47 0 - 6.5-6.9 H SER 79 - HA LEU 86 far 0 78 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 4.21 A increased from 3.75 A): 1 out of 2 assignments used, quality = 0.78: HZ3 TRP 72 + QD2 LEU 87 OK 78 78 100 100 3.3-4.0 2.4/3090=86, 215=65...(11) HE3 TRP 72 - QD2 LEU 87 far 17 99 18 - 4.4-5.2 Violated in 2 structures by 0.01 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 1 out of 5 assignments used, quality = 0.95: HH2 TRP 72 + QD2 LEU 87 OK 95 100 95 100 1.8-3.9 204=90, 2.5/8227=42...(13) QE PHE 47 - QD2 LEU 87 far 11 65 18 - 3.1-4.9 H GLU 67 - QD2 LEU 87 far 0 99 0 - 6.3-9.5 H GLU 67 - QD2 LEU 387 far 0 99 0 - 9.2-17.3 QE PHE 47 - QD2 LEU 387 far 0 65 0 - 9.8-18.4 Violated in 4 structures by 0.11 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 1.3-2.5 1106=89, 1104/2.1=68...(14) Violated in 0 structures by 0.00 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 5.50 A increased from 4.96 A): 1 out of 2 assignments used, quality = 0.81: H GLU 90 + QD2 LEU 87 OK 81 100 88 93 5.1-6.2 407/847=81, 405/3093=63 H ALA 63 - QD2 LEU 87 far 0 93 0 - 9.0-12.2 Violated in 14 structures by 0.21 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 1.5-4.1 1123/2.1=81, 3.6/847=68...(12) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.97 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.57: HE3 TRP 72 + QD1 LEU 87 OK 57 57 100 100 2.7-5.1 8228/2.1=69, 2.5/216=67...(13) Violated in 1 structures by 0.00 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 7 assignments used, quality = 1.00: HH2 TRP 72 + QD1 LEU 87 OK 97 97 100 100 1.6-4.1 3090/2.1=90, 205=80...(16) QE PHE 47 + QD1 LEU 87 OK 84 85 100 99 2.7-4.3 2.2/8274=70, ~3099=44...(19) HZ2 TRP 72 + QD1 LEU 87 OK 28 76 38 100 1.8-5.3 2.5/205=60, 190/2.1=58...(12) H GLU 67 - QD1 LEU 87 far 0 100 0 - 5.9-9.1 QE PHE 47 - QD1 LEU 387 far 0 85 0 - 8.5-18.0 H GLU 67 - QD1 LEU 387 far 0 100 0 - 9.0-15.8 HH2 TRP 72 - QD1 LEU 387 far 0 97 0 - 9.4-22.9 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 1.3-2.3 1104=99, 1106/2.1=73...(16) H ARG 46 - QD1 LEU 87 far 0 60 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.86: H LEU 84 + QD1 LEU 87 OK 86 89 98 100 3.3-4.9 3.0/3123=87, 3.2/3117=50...(17) H ARG 78 - QD1 LEU 87 far 0 100 0 - 7.8-9.3 H CYS 49 - QD1 LEU 87 far 0 100 0 - 8.2-10.0 H CYS 49 - QD1 LEU 387 far 0 100 0 - 9.7-24.1 Violated in 3 structures by 0.07 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 1.3-4.0 1123=97, 3093/2.1=79...(18) Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.61 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.91: HZ PHE 47 + HG LEU 87 OK 91 92 100 99 3.7-4.4 296=62, 3105/3.0=60...(10) H LEU 86 - HG LEU 87 far 5 100 5 - 4.0-5.9 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 6.1-6.9 Violated in 1 structures by 0.01 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 2.3-3.8 1104/2.1=77, 1106/2.1=72...(11) H ARG 46 - HG LEU 87 far 0 60 0 - 9.7-10.8 Violated in 1 structures by 0.01 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 3.8-4.6 1123/2.1=92, 3093/2.1=88...(9) Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.92: HZ PHE 47 + HB3 LEU 87 OK 92 92 100 100 2.1-4.3 3105/1.8=82, 3099/3.0=73...(8) H LEU 86 - HB3 LEU 87 far 0 100 0 - 5.7-6.3 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 7.6-8.5 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 3.4-4.2 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): 1 out of 3 assignments used, quality = 0.78: HZ PHE 47 + HB2 LEU 87 OK 78 78 100 100 1.7-2.7 3103/1.8=74, 3099/3.0=67...(11) H LEU 86 - HB2 LEU 87 far 7 96 8 - 5.0-6.2 HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 7.7-8.5 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 2.7-3.5 3.9=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 2.1-3.5 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 3.1-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 - QD2 LEU 87 poor 19 95 50 39 2.4-4.3 3126/2.1=13...(5) QD1 LEU 84 - QD2 LEU 87 poor 17 100 23 76 2.3-4.9 3067/3134=25...(11) QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 4.9-7.7 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 6.4-7.9 QD1 LEU 84 - QD2 LEU 387 far 0 100 0 - 6.5-15.9 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 7.0-10.4 QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 7.2-24.4 QD1 LEU 87 - QD2 LEU 387 far 0 100 0 - 8.8-19.0 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.71 A increased from 3.13 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.6-3.8 2.1/3134=76, 3115/2.1=66...(33) ?HB3 LEU 73 + QD2 LEU 87 OK 20 39 95 56 2.4-4.3 1777/3134=16...(9) HB3 ARG 44 - QD2 LEU 87 far 0 81 0 - 4.8-8.5 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 6.0-9.1 QD1 LEU 73 - QD2 LEU 387 far 0 99 0 - 8.0-18.4 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 2 out of 10 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 49 100 58 85 1.2-3.8 3.0/3114=33...(12) HG LEU 84 - QD2 LEU 87 far 2 92 3 - 3.6-7.0 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 5.5-8.0 HG LEU 84 - QD2 LEU 387 far 0 92 0 - 6.4-17.6 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 6.4-10.1 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 7.4-22.5 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 8.2-14.5 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 8.2-9.8 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 HB VAL 88 - QD2 LEU 87 far 12 100 13 - 3.2-6.5 HB VAL 88 - QD2 LEU 387 far 0 100 0 - 9.7-17.6 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 1 out of 18 assignments used, quality = 0.44: HB2 LEU 86 + QD2 LEU 87 OK 44 98 65 69 1.8-4.7 3084/1106=27...(8) QB LEU 84 - QD2 LEU 87 poor 19 100 20 97 3.2-5.6 2.5/3124=37, 3117/2.1=31...(17) QD LYS 80 - QD2 LEU 387 far 5 93 5 - 3.0-15.8 QE MET 83 - QD2 LEU 87 far 0 87 0 - 3.9-5.3 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 5.5-8.0 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 5.7-8.9 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 6.2-9.4 QB LEU 84 - QD2 LEU 387 far 0 100 0 - 6.3-15.1 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 6.6-9.3 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 6.6-10.0 HB2 LEU 45 - QD2 LEU 387 far 0 100 0 - 7.4-28.5 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 7.4-22.5 HG2 ARG 70 - QD2 LEU 387 far 0 97 0 - 7.5-19.8 QE MET 83 - QD2 LEU 387 far 0 87 0 - 8.5-18.2 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 8.8-12.1 HG3 PRO 109 - QD2 LEU 87 far 0 99 0 - 8.9-11.9 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 9.2-11.6 Violated in 19 structures by 0.41 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 3.47 A increased from 2.92 A): 1 out of 7 assignments used, quality = 0.96: QD1 LEU 73 + QD1 LEU 87 OK 96 99 98 100 1.7-3.8 2.1/3133=60, 3110/2.1=51...(31) ?HB3 LEU 73 - QD1 LEU 87 poor 13 39 70 48 1.5-4.2 8223/2.1=15...(9) HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 4.4-8.0 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.6-9.3 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 7.0-11.7 QD1 LEU 73 - QD1 LEU 387 far 0 99 0 - 9.5-18.7 HB3 ARG 44 - QD1 LEU 387 far 0 81 0 - 9.9-25.1 Violated in 2 structures by 0.06 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 2 out of 4 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 OK 22 100 33 68 1.5-4.2 3127/2.1=25...(8) HG LEU 65 - QD1 LEU 87 far 0 63 0 - 4.8-9.2 QD2 LEU 87 - QD1 LEU 387 far 0 100 0 - 8.8-19.0 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.70 A increased from 3.12 A): 2 out of 18 assignments used, quality = 0.92: QB LEU 84 + QD1 LEU 87 OK 85 100 85 100 2.9-5.3 2.5/3123=69, 322=44...(19) HB2 LEU 86 + QD1 LEU 87 OK 47 98 55 86 1.5-5.6 3114/2.1=58...(7) QE MET 83 - QD1 LEU 87 far 15 87 18 - 3.8-5.3 QD LYS 80 - QD1 LEU 387 far 0 93 0 - 5.2-16.1 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 5.2-7.6 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 5.3-9.1 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 5.5-8.6 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 6.2-8.2 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 6.4-10.0 QB ARG 48 - QD1 LEU 387 far 0 65 0 - 7.2-21.7 QB LEU 84 - QD1 LEU 387 far 0 100 0 - 7.4-15.5 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 8.3-12.1 HG3 PRO 109 - QD1 LEU 87 far 0 99 0 - 9.1-11.3 HG2 ARG 70 - QD1 LEU 387 far 0 97 0 - 9.2-18.6 HB2 LEU 45 - QD1 LEU 387 far 0 100 0 - 9.2-27.5 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 9.3-11.4 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 9.3-15.4 Violated in 3 structures by 0.09 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 2 out of 11 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 86 + QD1 LEU 87 OK 41 100 55 74 1.4-5.3 3076/1104=23...(9) HG LEU 84 - QD1 LEU 87 poor 16 92 23 76 2.2-6.2 3.7/3123=35, 2.5/322=26...(8) HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 4.6-10.0 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 5.2-7.6 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 6.9-14.6 QB ARG 48 - QD1 LEU 387 far 0 81 0 - 7.2-21.7 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 7.5-9.4 HG LEU 84 - QD1 LEU 387 far 0 92 0 - 8.2-17.8 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 9.0-11.7 HG LEU 86 - QD1 LEU 387 far 0 100 0 - 10.0-21.9 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 4 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.1-3.2 3.1=100 HB VAL 88 + QD1 LEU 87 OK 40 97 65 63 2.6-6.3 3.9/1123=36...(7) HB2 LEU 87 - QD1 LEU 387 far 0 99 0 - 9.6-22.0 HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 9.7-13.1 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 9 assignments used, quality = 0.96: HA LEU 84 + QD1 LEU 87 OK 96 100 98 99 1.5-3.8 3124/2.1=49, 318=48...(14) HA LEU 62 - QD1 LEU 87 far 0 81 0 - 6.3-10.1 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 8.1-10.0 HA2 GLY 94 - QD1 LEU 387 far 0 100 0 - 8.1-23.6 HA3 GLY 94 - QD1 LEU 387 far 0 63 0 - 9.2-24.2 HA LEU 45 - QD1 LEU 387 far 0 100 0 - 9.4-26.9 HA2 GLY 94 - QD1 LEU 87 far 0 100 0 - 9.7-11.6 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.8-12.2 HA LEU 62 - QD1 LEU 387 far 0 81 0 - 9.9-16.8 Violated in 3 structures by 0.11 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 1.6-4.3 3123/2.1=86, 3128/2.1=60...(16) HA LEU 62 - QD2 LEU 87 far 0 81 0 - 6.7-10.2 HA LEU 45 - QD2 LEU 387 far 0 100 0 - 7.6-27.3 HA LEU 45 - QD2 LEU 87 far 0 100 0 - 8.2-10.5 HA LEU 84 - QD2 LEU 387 far 0 100 0 - 8.9-19.0 HA2 GLY 94 - QD2 LEU 87 far 0 100 0 - 9.9-12.1 HA2 GLY 94 - QD2 LEU 387 far 0 100 0 - 10.0-23.4 Violated in 2 structures by 0.02 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HG LEU 87 OK 99 99 100 100 1.3-4.4 3115/2.1=82, 3110/2.1=74...(29) ?HB3 LEU 73 + HG LEU 87 OK 22 39 100 57 2.5-4.5 8223/2.1=18...(7) HB3 ARG 44 - HG LEU 87 far 12 81 15 - 4.7-8.4 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 8.2-10.6 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + HG LEU 87 OK 25 95 78 34 2.5-4.5 3109/2.1=13...(4) QD1 LEU 84 - HG LEU 87 far 0 100 0 - 4.3-5.0 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 6.7-8.2 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 7.8-10.8 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 8.2-9.9 QD1 LEU 84 - HG LEU 387 far 0 100 0 - 8.3-19.3 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 2 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 OK 63 100 90 70 2.5-4.5 1894/3132=32...(4) HG LEU 65 - HG LEU 87 far 0 63 0 - 6.8-10.0 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 5 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 3.4-4.3 3123/2.1=93, 3124/2.1=82...(15) HA LYS 80 - HG LEU 87 far 0 73 0 - 7.4-9.0 HA LEU 45 - HG LEU 87 far 0 100 0 - 9.0-10.4 HA LYS 80 - HG LEU 387 far 0 73 0 - 9.5-22.8 HA LEU 62 - HG LEU 87 far 0 92 0 - 9.6-11.5 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 6 assignments used, quality = 0.00: QD LYS 80 - HB2 LEU 387 far 0 81 0 - 4.8-20.4 HG LEU 89 - HB2 LEU 87 far 0 97 0 - 6.9-9.8 HG2 ARG 70 - HB2 LEU 387 far 0 73 0 - 8.2-22.8 HG2 ARG 70 - HB2 LEU 87 far 0 73 0 - 8.5-11.4 QD LYS 80 - HB2 LEU 87 far 0 81 0 - 8.8-12.6 Violated in 20 structures by 1.80 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.50 A increased from 5.21 A): 1 out of 6 assignments used, quality = 0.97: QD1 LEU 73 + HB2 LEU 87 OK 97 100 98 100 3.1-6.1 3115/3.1=83, 3110/3.1=76...(28) ?HB3 LEU 73 - HB2 LEU 87 poor 14 39 85 42 4.5-6.6 8223/3.1=18, 3125/3.0=18 HB3 ARG 44 - HB2 LEU 87 lone 0 92 25 1 5.3-9.4 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 6.9-9.1 QD2 LEU 62 - HB2 LEU 387 far 0 99 0 - 7.2-13.3 QD1 LEU 73 - HB2 LEU 387 far 0 100 0 - 9.2-21.1 Violated in 6 structures by 0.10 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 5.50 A increased from 4.41 A): 1 out of 12 assignments used, quality = 0.97: HA LEU 84 + HB2 LEU 87 OK 97 97 100 100 3.2-5.4 3123/3.1=85, 3128/3.0=83...(13) HA ARG 66 - HB2 LEU 87 poor 11 65 38 47 5.0-7.6 8273/3.1=30...(4) HA GLU 113 - HB2 LEU 387 far 0 71 0 - 7.4-15.7 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 7.4-9.8 HA ARG 66 - HB2 LEU 387 far 0 65 0 - 7.6-19.5 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 8.1-10.6 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 8.3-10.5 HA LYS 80 - HB2 LEU 387 far 0 89 0 - 8.3-22.9 HA LEU 62 - HB2 LEU 387 far 0 99 0 - 9.6-18.2 HA LEU 84 - HB2 LEU 387 far 0 97 0 - 9.7-22.6 HA2 GLY 94 - HB2 LEU 87 far 0 90 0 - 9.8-11.7 HA2 GLY 94 - HB2 LEU 387 far 0 90 0 - 10.0-25.6 Violated in 0 structures by 0.00 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 87 OK 100 100 100 100 1.5-2.9 3134/2.1=94, 3133/2.1=89...(24) Violated in 0 structures by 0.00 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 100 100 100 100 1.6-2.9 3134/2.1=78, 2.1/3115=67...(34) Violated in 0 structures by 0.00 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD2 LEU 87 OK 100 100 100 100 1.4-1.8 3133/2.1=57, 2.1/3110=49...(31) QD2 LEU 73 - QD2 LEU 387 far 0 100 0 - 9.0-18.9 Violated in 0 structures by 0.00 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 10 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 0 83 0 - 5.8-7.8 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 7.0-9.5 QD2 LEU 86 - HB VAL 388 far 0 83 0 - 8.0-19.0 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 8.0-12.9 QD1 LEU 118 - HB VAL 88 far 0 78 0 - 8.8-11.5 QD1 LEU 93 - HB VAL 388 far 0 71 0 - 8.8-18.5 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 8.9-18.1 QG1 VAL 88 - HB VAL 388 far 0 100 0 - 9.0-11.6 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 7 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 - 7.5-8.9 QG2 VAL 88 - QG1 VAL 388 far 0 100 0 - 7.9-9.7 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 9.7-12.5 QG2 VAL 88 - QG1 VAL 77 far 0 99 0 - 9.7-11.4 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 13 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 - 4.9-6.1 QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 6.2-15.8 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 7.3-8.5 QG1 VAL 88 - QG2 VAL 388 far 0 100 0 - 7.9-9.7 QD1 LEU 93 - QG2 VAL 388 far 0 71 0 - 8.1-15.2 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 8.4-9.3 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 8.8-10.1 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 9.6-11.2 QG1 VAL 77 - QG2 VAL 88 far 0 99 0 - 9.7-11.4 QD2 LEU 118 - QG2 VAL 388 far 0 100 0 - 9.7-15.9 HB3 LEU 96 - QG2 VAL 388 far 0 97 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 0 out of 11 assignments used, quality = 0.00: QB LEU 84 - HA VAL 88 far 2 81 3 - 4.9-5.8 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 5.6-8.4 HG LEU 89 - HA VAL 88 far 0 100 0 - 6.1-7.9 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.1-8.8 HB2 LEU 62 - HA VAL 388 far 0 87 0 - 7.3-12.7 HG2 ARG 70 - HA VAL 88 far 0 97 0 - 7.7-11.1 QD LYS 80 - HA VAL 388 far 0 99 0 - 8.1-18.5 QB LEU 84 - HA VAL 388 far 0 81 0 - 8.5-15.7 QD LYS 80 - HA VAL 88 far 0 99 0 - 8.7-12.6 HG3 PRO 109 - HA VAL 88 far 0 93 0 - 9.3-11.0 Violated in 20 structures by 0.58 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 5.25 A increased from 4.67 A): 2 out of 8 assignments used, quality = 0.94: QB ARG 66 + HA VAL 88 OK 83 85 98 100 4.6-5.7 8199/3.2=93, 2425/676=76...(22) HB3 PRO 112 + HA VAL 88 OK 63 63 100 100 4.4-5.3 ~3794=63, ~3777=58...(14) QB ALA 61 - HA VAL 88 far 14 95 15 - 5.0-7.7 QB ARG 66 - HA VAL 388 far 0 85 0 - 6.0-12.5 HB3 PRO 112 - HA VAL 388 far 0 63 0 - 8.0-14.4 HB2 LYS 80 - HA VAL 388 far 0 99 0 - 8.7-18.2 HB2 LYS 80 - HA VAL 88 far 0 99 0 - 9.5-12.8 HB3 PRO 109 - HA VAL 88 far 0 99 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 65 + HA VAL 88 OK 96 97 100 100 2.6-4.4 2405/95=66, 291/88=59...(9) QD2 LEU 65 - HA VAL 388 far 0 97 0 - 8.8-14.4 HG2 ARG 44 - HA VAL 88 far 0 89 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.50 A increased from 5.12 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 62 + HA VAL 88 OK 97 97 100 100 3.7-5.9 2262/3.2=94, 2314/3.6=78...(11) QD2 LEU 62 - HA VAL 388 far 5 97 5 - 5.9-9.1 QD1 LEU 73 - HA VAL 88 far 5 90 5 - 5.8-8.2 HB3 ARG 44 - HA VAL 88 far 0 100 0 - 8.4-11.7 Violated in 5 structures by 0.06 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 1 out of 4 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 18 100 30 61 3.0-4.4 4.2/1121=27...(6) HB2 LEU 87 - QG2 VAL 388 far 0 100 0 - 7.1-16.9 HB VAL 88 - QG2 VAL 388 far 0 100 0 - 9.6-12.9 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 6 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 - 5.2-5.9 HB2 LEU 87 - QG1 VAL 388 far 0 100 0 - 7.7-15.5 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 7.9-14.2 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.0-10.6 HB VAL 88 - QG1 VAL 388 far 0 99 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 4.19 A increased from 3.52 A): 1 out of 13 assignments used, quality = 0.99: QG ARG 66 + QG2 VAL 88 OK 99 99 100 100 3.4-4.6 2411=97, 2.1/3145=82...(17) QG ARG 48 - QG2 VAL 388 far 2 85 3 - 4.8-17.7 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 5.3-8.6 QB ALA 95 - QG2 VAL 388 far 0 95 0 - 5.8-12.8 QG ARG 66 - QG2 VAL 388 far 0 99 0 - 5.8-10.5 HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 6.0-8.4 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 6.4-8.0 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 7.2-8.7 HG LEU 45 - QG2 VAL 388 far 0 90 0 - 7.4-24.7 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 8.0-9.0 HG2 LYS 80 - QG2 VAL 388 far 0 76 0 - 8.6-14.7 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 9.0-16.7 Violated in 2 structures by 0.03 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 1 out of 9 assignments used, quality = 0.94: QB ARG 66 + QG2 VAL 88 OK 94 95 100 100 2.0-3.1 3147/2.1=61, 2.5/8234=60...(18) HG LEU 84 - QG2 VAL 88 poor 12 60 40 49 2.6-4.8 ~3001=23, ~2998=22...(4) HG3 PRO 112 - QG2 VAL 88 far 9 68 13 - 3.4-5.5 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 4.1-6.6 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 5.5-8.1 HG2 GLN 91 - QG2 VAL 388 far 0 97 0 - 5.7-16.1 QB ARG 66 - QG2 VAL 388 far 0 95 0 - 6.7-9.7 HG3 PRO 112 - QG2 VAL 388 far 0 68 0 - 7.0-10.6 HB2 LYS 80 - QG2 VAL 388 far 0 71 0 - 8.4-13.2 Violated in 0 structures by 0.00 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.60 A increased from 3.20 A): 1 out of 15 assignments used, quality = 0.76: HB2 LEU 65 + QG1 VAL 88 OK 76 78 100 97 1.7-3.8 1.8/2364=60, 3.1/8282=52...(11) QB GLU 76 - QG1 VAL 77 far 2 77 3 - 4.2-5.9 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.2-8.9 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 6.0-6.9 QG PRO 75 - QG1 VAL 77 far 0 86 0 - 6.8-7.5 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 7.5-8.8 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 7.8-9.3 HG LEU 93 - QG1 VAL 388 far 0 63 0 - 7.9-15.8 HB2 LEU 65 - QG1 VAL 388 far 0 78 0 - 8.2-12.7 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 8.3-9.2 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 8.3-9.9 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 8.7-11.1 QB ARG 70 - QG1 VAL 388 far 0 97 0 - 9.0-13.0 HB3 GLU 81 - QG1 VAL 388 far 0 60 0 - 9.0-14.5 HB3 GLN 101 - QG1 VAL 388 far 0 87 0 - 10.0-19.5 Violated in 2 structures by 0.02 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 10 assignments used, quality = 1.00: QB ARG 66 + QG1 VAL 88 OK 100 100 100 100 2.1-3.1 2426=57, 3145/2.1=55...(22) HG2 GLN 91 - QG1 VAL 88 far 4 87 5 - 3.4-5.6 HG2 GLN 91 - QG1 VAL 388 far 0 87 0 - 5.0-14.2 QB ARG 66 - QG1 VAL 388 far 0 100 0 - 5.7-9.2 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 7.0-9.8 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 7.0-8.1 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 8.3-10.6 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 8.6-10.8 HG LEU 96 - QG1 VAL 388 far 0 87 0 - 8.7-14.9 HB2 LYS 80 - QG1 VAL 388 far 0 89 0 - 8.9-13.1 Violated in 4 structures by 0.03 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 4.71 A increased from 3.77 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + QG2 VAL 88 OK 97 100 98 100 2.9-4.8 2262/2.1=99...(16) QD1 LEU 73 + QG2 VAL 88 OK 62 99 90 70 3.9-5.7 1103/1107=38...(5) ?HB3 LEU 73 - QG2 VAL 88 far 1 41 3 - 5.1-7.0 QD2 LEU 62 - QG2 VAL 388 far 0 100 0 - 5.4-7.7 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 7.7-10.6 HB3 ARG 44 - QG2 VAL 388 far 0 99 0 - 8.8-21.5 Violated in 0 structures by 0.00 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.99 A increased from 3.54 A): 1 out of 2 assignments used, quality = 0.99: HG2 PRO 112 + QG2 VAL 88 OK 99 100 100 99 3.1-4.2 3789/2.1=64, ~3777=52...(11) HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 7.9-10.4 Violated in 4 structures by 0.06 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 1 out of 9 assignments used, quality = 0.31: HD2 ARG 66 + QG2 VAL 88 OK 31 96 33 100 2.1-5.5 3.2/3145=64, 2.5/3144=62...(14) HA CYS 69 - QG2 VAL 88 far 5 92 5 - 4.3-5.6 HB2 CYS 49 - QG2 VAL 388 far 2 83 3 - 1.7-21.7 HB2 PHE 92 - QG2 VAL 88 far 0 100 0 - 5.6-6.6 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 6.1-9.9 HD2 ARG 66 - QG2 VAL 388 far 0 96 0 - 6.4-12.4 HB2 PHE 92 - QG2 VAL 388 far 0 100 0 - 8.2-13.6 HE2 LYS 80 - QG2 VAL 388 far 0 83 0 - 8.8-16.9 HB2 CYS 49 - QG2 VAL 88 far 0 83 0 - 9.8-12.1 Violated in 17 structures by 0.61 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.93: HA GLU 85 + QG2 VAL 88 OK 93 100 100 93 1.8-3.7 3032/2.1=66...(5) HA ALA 63 - QG2 VAL 88 far 0 63 0 - 4.4-6.8 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.1-7.5 HA ALA 63 - QG2 VAL 388 far 0 63 0 - 6.7-10.8 HA GLU 114 - QG2 VAL 388 far 0 93 0 - 7.7-16.1 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 8.8-10.7 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 8.8-11.2 HA ALA 43 - QG2 VAL 388 far 0 68 0 - 9.1-21.1 HA ALA 42 - QG2 VAL 388 far 0 93 0 - 9.7-24.5 Violated in 5 structures by 0.01 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 0 out of 5 assignments used, quality = 0.00: H GLY 128 - HB2 PRO 126 lone 0 89 55 1 2.3-6.9 H ARG 70 - HB VAL 88 far 0 96 0 - 5.1-7.6 H GLY 121 - HB2 PRO 126 far 0 80 0 - 7.2-16.7 H ALA 115 - HB VAL 88 far 0 100 0 - 7.8-10.1 H VAL 104 - HB2 PRO 126 far 0 80 0 - 9.3-18.7 Violated in 14 structures by 0.62 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.96: HZ PHE 47 + HA VAL 88 OK 96 96 100 100 1.7-2.9 88=91, 2.2/95=67...(12) H LEU 86 - HA VAL 88 far 0 100 0 - 6.2-6.9 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 7 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 1.8-2.8 95=96, 2.2/88=85...(17) HH2 TRP 72 - HA VAL 88 far 0 63 0 - 5.4-6.9 H GLU 67 - HA VAL 88 far 0 87 0 - 5.9-6.7 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 7.7-9.1 H TRP 72 - HA VAL 88 far 0 73 0 - 8.9-9.7 H GLU 67 - HA VAL 388 far 0 87 0 - 9.2-16.2 QE PHE 47 - HA VAL 388 far 0 100 0 - 9.7-17.2 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 3 assignments used, quality = 0.98: H GLN 91 + HA VAL 88 OK 98 99 100 98 3.4-3.9 1159/3.2=66, 85/88=65...(6) H GLN 91 - HA VAL 388 far 0 99 0 - 8.8-19.5 H ALA 115 - HA VAL 88 far 0 76 0 - 9.0-10.0 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 3.5-3.6 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 5.8-6.9 H ALA 116 - HA VAL 88 far 0 93 0 - 8.9-10.6 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 2.7-2.8 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 2 assignments used, quality = 0.91: H PHE 92 + HA VAL 88 OK 91 92 100 99 3.4-4.2 1169/3.2=70, 413/3155=63...(7) H PHE 92 - HA VAL 388 far 0 92 0 - 9.5-17.7 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 = 0.80: H LEU 89 + HB VAL 88 OK 80 81 100 100 1.9-4.0 4.5=92, 3166/2.1=83...(5) H LEU 68 - HB VAL 88 far 2 90 3 - 4.9-8.6 H ALA 116 - HB VAL 88 far 0 76 0 - 8.4-10.6 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 2.3-3.1 3.9=94, 3161/2.1=82...(9) 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 2 assignments used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.6-2.6 1121=92, 3.0/676=55...(13) H VAL 88 - QG2 VAL 388 far 0 92 0 - 8.3-14.4 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 2 assignments used, quality = 0.97: H ARG 66 + QG2 VAL 88 OK 97 97 100 100 2.2-3.8 944=97, 3.0/8234=80...(18) H ARG 66 - QG2 VAL 388 far 0 97 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.69: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 1.7-3.9 4.1=100 H LEU 68 + QG2 VAL 88 OK 22 73 48 63 4.4-5.9 4.6/8235=29...(4) H LEU 89 - QG2 VAL 388 far 0 60 0 - 8.4-13.8 H SER 79 - QG2 VAL 88 far 0 100 0 - 8.4-10.2 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 8 assignments used, quality = 1.00: QE PHE 47 + QG2 VAL 88 OK 98 98 100 100 1.8-3.5 316=96, 2.2/8237=79...(20) H GLU 67 + QG2 VAL 88 OK 77 97 80 99 3.9-5.3 3.6/8234=67, 210/944=54...(10) HH2 TRP 72 - QG2 VAL 88 far 0 83 0 - 5.1-6.5 QE PHE 47 - QG2 VAL 388 far 0 98 0 - 6.0-13.9 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 6.8-8.1 HH2 TRP 72 - QG2 VAL 388 far 0 83 0 - 7.5-18.6 HZ2 TRP 72 - QG2 VAL 388 far 0 95 0 - 8.8-20.0 H GLU 67 - QG2 VAL 388 far 0 97 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.95 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.87: QD PHE 47 + QG2 VAL 88 OK 87 87 100 100 3.4-5.3 2.2/316=91, 3.8/294=66...(12) QD PHE 47 - QG2 VAL 388 far 0 87 0 - 6.7-14.8 Violated in 3 structures by 0.03 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 2.1-3.2 4.1=86, 1130/2.1=68...(13) H SER 79 - QG1 VAL 77 far 0 95 0 - 4.7-7.1 H LEU 68 - QG1 VAL 88 far 0 90 0 - 5.0-6.8 H ALA 116 - QG1 VAL 88 far 0 76 0 - 5.7-7.1 H LEU 89 - QG1 VAL 388 far 0 81 0 - 7.6-12.1 H ALA 116 - QG1 VAL 388 far 0 76 0 - 7.9-12.3 H LEU 68 - QG1 VAL 388 far 0 90 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 3.5-3.8 4.0=94, 3161/2.1=82...(16) H VAL 88 - QG1 VAL 388 far 0 76 0 - 8.2-13.2 Violated in 0 structures by 0.00 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.88: HB2 PHE 92 + HA LEU 89 OK 88 100 98 90 2.2-2.9 2.5/3192=46, 3185/3.9=44...(6) HE2 LYS 80 - HA GLN 82 far 0 52 0 - 6.9-8.4 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 7.2-11.8 HB2 CYS 49 - HA LEU 389 far 0 71 0 - 7.2-24.1 HD2 ARG 66 - HA LEU 389 far 0 89 0 - 7.6-14.6 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 9.6-13.8 HD2 ARG 66 - HA GLN 382 far 0 67 0 - 9.7-22.1 Violated in 0 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 2 out of 14 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.6-3.2 3.1=100 QD1 LEU 87 +?HB3 LEU 73 OK 21 51 90 46 1.5-4.2 3133/1781=42, 3095/191=5 QD1 LEU 84 -?HB3 LEU 73 poor 10 51 43 45 2.7-4.8 3067/1781=45 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 5.0-6.3 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.3-6.6 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 7.5-9.1 QD2 LEU 45 - HB3 LEU 389 far 0 96 0 - 8.0-24.9 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 9.0-14.9 QD1 LEU 84 - HB3 LEU 389 far 0 100 0 - 9.5-18.7 QD2 LEU 89 - HB3 LEU 389 far 0 100 0 - 9.6-17.7 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 17 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-2.8 3.0=100 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 4.4-6.6 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 5.9-7.4 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 6.0-6.7 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 6.0-10.4 QB LEU 84 - HB3 LEU 389 far 0 96 0 - 7.4-17.2 HB2 ARG 108 - HB3 LEU 89 far 0 83 0 - 8.1-11.3 QD LYS 80 - HB3 LEU 389 far 0 100 0 - 8.4-19.2 HG LEU 89 - HB3 LEU 389 far 0 96 0 - 9.1-21.3 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 9.2-15.3 QD LYS 80 - HB3 LEU 89 far 0 100 0 - 9.8-13.5 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 10 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 lone 2 96 43 4 3.1-5.6 3758/3754=2, 5.2/1088=2 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 5.2-8.6 HG3 GLU 85 - HB3 LEU 389 far 0 96 0 - 6.9-18.7 QB GLN 107 - HB3 LEU 89 far 0 63 0 - 8.4-11.8 HG3 GLU 114 - HB3 LEU 389 far 0 100 0 - 9.4-22.4 HB2 LEU 89 - HB3 LEU 389 far 0 100 0 - 9.9-19.3 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 6 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 62 - HB2 LEU 89 far 0 76 0 - 4.5-9.3 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 6.2-7.8 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 6.3-8.4 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 7.8-14.5 HB3 LEU 89 - HB2 LEU 389 far 0 100 0 - 9.9-19.3 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 6 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 6.2-11.4 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 6.4-8.9 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 7.6-9.7 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 8.2-16.4 HB3 LEU 89 - HG LEU 389 far 0 100 0 - 9.1-21.3 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 7 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 - 5.7-7.3 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 6.2-8.2 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 9.0-10.7 QD2 LEU 45 - HG LEU 389 far 0 96 0 - 9.1-25.5 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 9.3-15.7 QD2 LEU 89 - HG LEU 389 far 0 100 0 - 9.9-18.6 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 8 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HG3 GLU 85 - HG LEU 89 far 8 85 10 - 3.4-7.5 HG3 GLU 114 - HG LEU 89 far 5 99 5 - 4.4-9.2 QB GLN 107 - HG LEU 89 far 0 81 0 - 6.3-10.3 HG3 GLU 85 - HG LEU 389 far 0 85 0 - 6.8-19.5 HG3 GLU 114 - HG LEU 389 far 0 99 0 - 8.2-23.6 HB2 LEU 89 - HG LEU 389 far 0 96 0 - 9.0-21.0 HG3 GLU 67 - HG LEU 389 far 0 73 0 - 9.2-25.0 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 5.24 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + HA LEU 89 OK 99 100 100 99 1.9-5.2 2314/3.0=83, 147/3192=63...(8) QD2 LEU 62 - HA LEU 389 far 5 100 5 - 5.2-9.3 QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.2-8.3 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 8.9-10.4 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 9.0-11.7 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 11 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.9-2.3 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 4.3-7.2 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 4.9-10.3 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 6.8-8.8 HB3 LEU 89 - QD1 LEU 389 far 0 100 0 - 8.4-19.1 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 8.6-15.0 HB3 LEU 86 - QD1 LEU 345 far 0 61 0 - 9.7-29.0 HB3 LEU 65 - QD1 LEU 45 far 0 54 0 - 9.9-13.6 HB3 LEU 89 - QD1 LEU 345 far 0 60 0 - 10.0-26.1 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 20 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, 4.0/688=26...(13) HG3 PRO 109 - QD1 LEU 89 poor 17 96 68 27 1.9-5.3 3183/2.1=11...(4) QD LYS 80 - QD1 LEU 345 far 1 60 3 - 2.8-25.7 HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 4.1-6.8 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 4.5-7.8 QB LEU 84 - QD1 LEU 345 far 0 45 0 - 4.8-23.5 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 5.1-7.4 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 5.3-10.6 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 6.2-7.5 HG2 ARG 70 - QD1 LEU 345 far 0 58 0 - 6.4-29.9 QB LEU 84 - QD1 LEU 389 far 0 85 0 - 7.5-15.2 QD LYS 80 - QD1 LEU 389 far 0 100 0 - 8.6-17.3 HB2 LEU 86 - QD1 LEU 345 far 0 31 0 - 9.1-29.6 HG LEU 89 - QD1 LEU 389 far 0 100 0 - 9.5-19.6 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 9.5-14.6 QD LYS 80 - QD1 LEU 89 far 0 100 0 - 9.5-12.7 HG3 ARG 103 - QD1 LEU 89 far 0 99 0 - 9.9-14.5 HB2 LEU 45 - QD1 LEU 389 far 0 85 0 - 9.9-25.1 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 17 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.0-3.2 3.1=100 HG3 GLU 85 - QD1 LEU 89 far 4 85 5 - 3.0-5.7 HG3 GLU 114 - QD1 LEU 89 far 2 99 3 - 3.8-7.1 HG3 GLU 67 - QD1 LEU 345 far 0 38 0 - 4.2-28.4 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 4.9-9.8 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 5.3-8.1 HG3 GLU 85 - QD1 LEU 389 far 0 85 0 - 5.8-17.6 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 6.7-8.7 HG3 GLU 114 - QD1 LEU 389 far 0 99 0 - 7.1-20.8 HG3 GLU 85 - QD1 LEU 345 far 0 45 0 - 7.5-24.7 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 7.6-11.9 HG3 GLU 76 - QD1 LEU 345 far 0 59 0 - 8.1-34.9 HB2 LEU 89 - QD1 LEU 389 far 0 96 0 - 8.5-18.1 HG3 GLU 67 - QD1 LEU 389 far 0 73 0 - 8.7-20.6 HG2 PRO 58 - QD1 LEU 89 far 0 89 0 - 8.8-12.5 HB2 GLN 64 - QD1 LEU 345 far 0 60 0 - 9.1-27.1 HB2 GLN 64 - QD1 LEU 389 far 0 100 0 - 9.6-17.5 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 3 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 19 81 60 40 2.7-4.5 2.1/3270=17, 3266=11...(5) QD1 LEU 89 - HG LEU 389 far 0 100 0 - 9.5-19.6 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 21 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 1.9-2.9 3.1=100 HG3 GLU 85 - QD2 LEU 89 far 8 85 10 - 3.8-6.6 HG3 GLU 67 - QD2 LEU 345 far 2 70 3 - 2.6-26.8 HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 4.3-6.9 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 4.4-7.3 HG3 GLU 85 - QD2 LEU 345 far 0 81 0 - 5.2-23.3 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 6.4-10.7 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 6.9-12.1 HB2 GLN 64 - QD2 LEU 345 far 0 98 0 - 7.2-25.5 HG3 GLU 114 - QD2 LEU 389 far 0 99 0 - 7.6-19.6 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 7.6-9.7 HG3 GLU 85 - QD2 LEU 389 far 0 85 0 - 7.7-16.7 HG3 GLU 76 - QD2 LEU 345 far 0 97 0 - 7.8-33.4 HB2 GLN 64 - QD2 LEU 389 far 0 100 0 - 8.1-16.3 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 8.3-10.0 HG3 GLU 67 - QD2 LEU 389 far 0 73 0 - 8.3-19.4 HB2 GLN 64 - QD2 LEU 45 far 0 98 0 - 8.4-12.9 HB2 LEU 89 - QD2 LEU 345 far 0 92 0 - 8.8-23.5 HG3 GLU 67 - QD2 LEU 45 far 0 70 0 - 9.0-13.7 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 9.3-12.4 HB2 LEU 89 - QD2 LEU 389 far 0 96 0 - 9.3-16.9 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 20 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 98 2.4-3.2 3.1=79, 3.0/764=43...(11) HG3 PRO 109 + QD2 LEU 89 OK 33 96 93 38 1.4-2.9 1682/1680=12...(6) HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 4.6-7.8 HG2 ARG 70 - QD2 LEU 345 far 0 96 0 - 4.7-28.3 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 4.8-9.5 QB LEU 84 - QD2 LEU 345 far 0 81 0 - 4.8-22.0 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 5.1-7.8 QD LYS 80 - QD2 LEU 345 far 0 98 0 - 5.1-23.9 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 6.2-8.3 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 6.5-8.4 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 7.4-12.9 HG3 ARG 103 - QD2 LEU 89 far 0 99 0 - 8.0-12.6 HB2 LEU 86 - QD2 LEU 345 far 0 59 0 - 8.3-29.1 QB LEU 84 - QD2 LEU 389 far 0 85 0 - 8.8-15.2 HG LEU 89 - QD2 LEU 345 far 0 98 0 - 9.1-25.5 QD LYS 80 - QD2 LEU 389 far 0 100 0 - 9.8-17.3 HG LEU 89 - QD2 LEU 389 far 0 100 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 3.18 A increased from 2.99 A): 1 out of 13 assignments used, quality = 1.00: HB3 LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.6-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 4.4-9.2 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 6.0-8.2 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 6.8-8.4 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 7.6-13.4 HB3 LEU 89 - QD2 LEU 345 far 0 98 0 - 8.0-24.9 HB3 LEU 86 - QD2 LEU 345 far 0 98 0 - 8.6-28.4 HB3 LEU 89 - QD2 LEU 389 far 0 100 0 - 9.6-17.7 HB3 LEU 65 - QD2 LEU 345 far 0 92 0 - 9.6-23.4 HB3 LEU 65 - QD2 LEU 45 far 0 92 0 - 9.9-12.1 HB3 LEU 62 - QD2 LEU 345 far 0 72 0 - 9.9-20.4 Violated in 2 structures by 0.00 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 9 assignments used, quality = 0.89: HB2 PHE 92 + QD2 LEU 89 OK 89 100 93 96 2.4-4.5 2.5/3200=54, 3168/3.9=52...(10) HB2 CYS 49 - QD2 LEU 45 lone 0 83 33 0 2.5-7.1 HE2 LYS 80 - QD2 LEU 345 far 0 83 0 - 5.3-28.3 HD2 ARG 66 - QD2 LEU 345 far 0 94 0 - 6.5-21.7 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 7.1-12.6 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.2-9.7 HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 7.7-13.8 HA CYS 69 - QD2 LEU 345 far 0 85 0 - 8.3-28.7 HB2 CYS 49 - QD2 LEU 389 far 0 87 0 - 8.7-21.0 Violated in 1 structures by 0.01 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 5 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 1.5-4.3 1145=83, 3.6/363=80...(7) H GLY 94 - HG LEU 89 far 7 98 8 - 5.0-9.3 H ALA 117 - HG LEU 89 far 0 99 0 - 7.8-10.5 H GLY 94 - HG LEU 389 far 0 98 0 - 8.9-23.1 H ALA 117 - HG LEU 389 far 0 99 0 - 9.6-20.9 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 4 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 3.3-4.7 3196/2.1=94, 5.3=94...(8) H ALA 116 - HG LEU 89 far 0 100 0 - 6.1-7.9 H ALA 116 - HG LEU 389 far 0 100 0 - 8.7-19.6 H LEU 89 - HG LEU 389 far 0 100 0 - 10.0-20.1 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 2.0-2.9 4.0=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 6.0-8.3 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 3 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.2 4.0=100 H ALA 116 - HB2 LEU 89 far 5 100 5 - 4.6-8.5 H GLN 59 - HB2 LEU 89 far 0 85 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.76: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.9-2.9 2.9=100 H GLU 85 - HA GLN 82 far 6 75 8 - 4.1-5.1 H GLU 85 - HA LEU 89 far 0 96 0 - 6.6-8.0 H LEU 118 - HA LEU 89 far 0 65 0 - 7.8-9.6 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 7 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 - 4.7-6.3 H LEU 89 - HA GLN 82 far 0 83 0 - 8.1-8.9 H GLN 59 - HA LEU 89 far 0 85 0 - 8.7-11.1 H LEU 68 - HA LEU 89 far 0 100 0 - 9.7-11.3 H ALA 116 - HA LEU 389 far 0 100 0 - 9.9-16.5 H GLN 59 - HA LEU 389 far 0 85 0 - 9.9-14.2 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 9 assignments used, quality = 0.95: QD PHE 92 + HA LEU 89 OK 95 98 98 100 3.4-4.7 2.5/3168=90, 147/3177=55...(9) HE22 GLN 59 - HA LEU 389 far 0 100 0 - 7.0-15.2 H PHE 50 - HA LEU 389 far 0 93 0 - 7.1-20.3 HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.3-8.1 H LEU 96 - HA LEU 389 far 0 68 0 - 7.6-19.4 H LEU 96 - HA LEU 89 far 0 68 0 - 8.3-11.1 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 8.7-12.3 HE22 GLN 107 - HA LEU 89 far 0 98 0 - 8.9-12.9 QD PHE 92 - HA LEU 389 far 0 98 0 - 9.6-13.3 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 3 assignments used, quality = 0.94: HA SER 111 + QD1 LEU 89 OK 94 96 100 98 2.0-4.0 3737=88, 3.0/3194=55...(6) HA SER 111 - QD1 LEU 389 far 0 96 0 - 7.1-17.8 HA SER 111 - QD1 LEU 345 far 0 54 0 - 9.0-24.8 Violated in 0 structures by 0.00 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + QD1 LEU 89 OK 100 100 100 100 1.5-3.7 1264=81, 3.0/3193=67...(9) H GLN 107 - QD1 LEU 89 far 0 99 0 - 6.8-8.8 H SER 111 - QD1 LEU 389 far 0 100 0 - 8.6-19.4 Violated in 0 structures by 0.00 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 7 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 1.9-3.9 4.7=97, 690/2.1=84...(12) H LEU 93 - QD1 LEU 89 poor 17 60 28 - 3.7-6.4 H LEU 93 - QD1 LEU 389 far 0 60 0 - 7.4-19.2 H LEU 62 - QD1 LEU 89 far 0 92 0 - 7.4-10.3 H GLN 64 - QD1 LEU 389 far 0 73 0 - 7.9-15.3 H GLN 64 - QD1 LEU 345 far 0 38 0 - 8.9-24.7 H GLN 64 - QD1 LEU 89 far 0 73 0 - 9.7-12.6 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 8 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.3-4.3 4.7=72, 1131/3.1=70...(9) H ALA 116 - QD1 LEU 89 far 5 100 5 - 3.8-7.3 H LEU 68 - QD1 LEU 345 far 0 60 0 - 7.0-27.6 H GLN 59 - QD1 LEU 89 far 0 85 0 - 8.6-12.5 H ALA 116 - QD1 LEU 389 far 0 100 0 - 8.8-17.4 H LEU 89 - QD1 LEU 389 far 0 100 0 - 9.3-17.7 H LEU 68 - QD1 LEU 45 far 0 60 0 - 9.7-12.5 H LEU 89 - QD1 LEU 345 far 0 61 0 - 9.8-25.6 Violated in 2 structures by 0.01 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 4.08 A increased from 3.84 A): 2 out of 8 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 1.9-4.2 690=82, 3.0/764=79...(10) H LEU 93 + QD2 LEU 89 OK 54 83 98 67 2.8-4.6 444/3185=42, 4.6/3200=34...(4) H LEU 62 - QD2 LEU 89 far 0 99 0 - 6.6-8.6 H GLN 64 - QD2 LEU 345 far 0 88 0 - 7.2-23.2 H GLN 64 - QD2 LEU 389 far 0 92 0 - 8.0-14.1 H GLN 64 - QD2 LEU 89 far 0 92 0 - 8.2-11.8 H LEU 93 - QD2 LEU 389 far 0 83 0 - 9.2-17.3 H LEU 62 - QD2 LEU 389 far 0 99 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 4.44 A increased from 3.95 A): 2 out of 10 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 3.7-4.4 4.7=87, 3196/2.1=80...(9) H ALA 116 + QD2 LEU 89 OK 85 100 88 97 4.3-5.2 979=65, 982/1680=55...(7) H LEU 68 - QD2 LEU 345 far 0 98 0 - 6.0-25.8 H GLN 59 - QD2 LEU 89 far 0 85 0 - 7.8-10.4 H ALA 116 - QD2 LEU 389 far 0 100 0 - 8.0-16.0 H LEU 89 - QD2 LEU 345 far 0 98 0 - 8.2-24.2 H GLN 101 - QD2 LEU 89 far 0 96 0 - 8.7-10.6 H LEU 68 - QD2 LEU 45 far 0 98 0 - 9.0-11.7 H GLN 59 - QD2 LEU 389 far 0 85 0 - 9.6-13.9 H LEU 68 - QD2 LEU 89 far 0 100 0 - 10.0-12.4 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 4 assignments used, quality = 1.00: H SER 111 + QD2 LEU 89 OK 100 100 100 100 1.7-3.9 1264/2.1=91, ~3737=49...(7) H GLN 107 - QD2 LEU 89 far 0 99 0 - 6.0-7.5 H SER 111 - QD2 LEU 345 far 0 98 0 - 8.2-23.9 H SER 111 - QD2 LEU 389 far 0 100 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.95 A increased from 4.17 A): 1 out of 7 assignments used, quality = 0.96: QD PHE 92 + QD2 LEU 89 OK 96 97 100 99 2.8-5.5 2.5/3185=85...(10) HE22 GLN 107 - QD2 LEU 89 far 5 63 8 - 4.6-8.7 HE22 GLN 59 - QD2 LEU 389 far 0 93 0 - 6.0-14.8 H LEU 96 - QD2 LEU 89 far 0 99 0 - 7.3-8.8 H LEU 96 - QD2 LEU 389 far 0 99 0 - 7.4-17.7 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 8.2-11.0 QD PHE 92 - QD2 LEU 389 far 0 97 0 - 9.3-12.8 Violated in 3 structures by 0.03 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLU 113 - QG GLU 390 far 2 99 3 - 4.0-17.4 QG GLN 82 - QG GLU 390 far 0 68 0 - 5.6-25.0 QB GLU 90 - QG GLU 390 far 0 100 0 - 8.3-22.7 QG GLN 82 - QG GLU 90 far 0 68 0 - 9.0-13.1 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 2 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-2.8 3.4=100 HA GLU 90 - QG GLU 390 far 0 99 0 - 9.7-24.8 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 3 assignments used, quality = 0.84: HA LEU 87 + QB GLU 90 OK 84 100 100 84 2.3-3.0 407/1143=78, 120/3205=25 HA ALA 95 - QB GLU 90 far 0 100 0 - 8.3-11.3 HA LEU 87 - QB GLU 390 far 0 100 0 - 8.8-23.6 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 5.28 A increased from 4.97 A): 2 out of 5 assignments used, quality = 0.71: QE PHE 47 + QB GLU 90 OK 48 81 90 66 3.8-5.3 425/1164=34, 98/3.9=31 HH2 TRP 72 + QB GLU 90 OK 44 99 80 56 4.8-6.2 120/3204=55 HZ2 TRP 72 - QB GLU 90 far 0 71 0 - 6.6-8.1 QE PHE 47 - QB GLU 390 far 0 81 0 - 7.2-18.6 H GLU 67 - QB GLU 390 far 0 100 0 - 7.4-17.3 Violated in 0 structures by 0.00 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.1-2.5 3.4=100 H GLY 94 - QB GLU 90 far 0 90 0 - 4.9-6.9 H ALA 117 - QB GLU 390 far 0 100 0 - 7.0-19.4 H GLU 90 - QB GLU 390 far 0 96 0 - 7.7-22.3 H ALA 61 - QB GLU 390 far 0 57 0 - 9.9-16.0 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 2 assignments used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.6-3.0 3.9=100 H GLN 91 - QB GLU 390 far 0 100 0 - 8.2-21.9 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.87: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.8 3.0=100 H GLY 94 - HA GLU 90 far 7 97 8 - 3.2-6.2 H ALA 117 - HA GLU 390 far 0 100 0 - 7.5-21.8 H GLU 90 - HA GLU 390 far 0 87 0 - 9.0-24.5 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 4 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 391 far 0 100 0 - 7.3-14.1 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 8.1-11.8 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 8 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 391 far 4 89 5 - 3.6-16.3 HG3 PRO 112 - HG3 GLN 91 far 4 78 5 - 3.5-11.7 HG3 PRO 112 - HG3 GLN 391 far 0 78 0 - 4.6-17.3 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 6.5-9.4 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 9.0-13.0 HB2 LYS 80 - HG3 GLN 391 far 0 60 0 - 9.4-23.1 HG LEU 84 - HG3 GLN 391 far 0 71 0 - 9.7-23.5 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 4 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.2 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 0 100 0 - 4.8-7.6 QB GLN 91 - HG3 GLN 391 far 0 100 0 - 9.6-20.1 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 3 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 5.6-8.3 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 9 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.7-3.9 8284=98, 2.1/8296=98...(11) QD1 LEU 87 - HG2 GLN 91 far 8 85 10 - 5.3-8.1 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 6.1-8.6 QD1 LEU 65 - HG2 GLN 391 far 0 100 0 - 6.7-14.4 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 7.9-10.1 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.5-10.2 QD1 LEU 84 - HG2 GLN 391 far 0 85 0 - 8.9-19.3 QD1 LEU 87 - HG2 GLN 391 far 0 85 0 - 9.2-20.5 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 4 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.4-1.9 8296=100, 8294/1.8=88...(10) HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 8.1-11.2 QD2 LEU 65 - HG2 GLN 391 far 0 100 0 - 8.2-15.4 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 10 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.7-5.1 8284/1.8=92, 2.1/3216=87...(10) QD1 LEU 87 - HG3 GLN 91 far 2 95 3 - 5.3-7.3 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 5.4-8.9 QD1 LEU 65 - HG3 GLN 391 far 0 100 0 - 6.3-15.8 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 6.7-8.7 QD1 LEU 84 - HG3 GLN 391 far 0 95 0 - 8.3-20.3 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.8-9.7 QD1 LEU 87 - HG3 GLN 391 far 0 95 0 - 8.9-21.6 QD2 LEU 89 - HG3 GLN 391 far 0 92 0 - 9.5-18.5 Violated in 4 structures by 0.05 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.8-3.3 8296/1.8=89, 8294=72...(10) HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 6.5-9.9 QD2 LEU 65 - HG3 GLN 391 far 0 100 0 - 7.0-16.8 Violated in 0 structures by 0.00 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 1.8-3.5 8296/2.5=95, 8294/2.5=92...(14) HG2 ARG 44 - QB GLN 91 far 0 99 0 - 5.8-9.6 QD2 LEU 65 - QB GLN 391 far 0 100 0 - 7.4-14.7 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 10 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 1.4-3.5 8284/2.5=84, 2.1/3217=73...(14) QD1 LEU 87 + QB GLN 91 OK 23 85 88 31 3.9-5.9 292/288=16, 318/314=14 QD2 LEU 89 - QB GLN 91 poor 9 81 35 33 5.0-6.4 1154/3.1=21, 1170/3.9=15 QD1 LEU 65 - QB GLN 391 far 0 100 0 - 6.5-13.3 QD1 LEU 84 - QB GLN 391 far 0 85 0 - 6.7-16.7 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 6.8-8.6 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.1-8.1 QD1 LEU 87 - QB GLN 391 far 0 85 0 - 8.1-18.6 QD2 LEU 89 - QB GLN 391 far 0 81 0 - 8.5-15.4 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.86 A increased from 4.57 A): 1 out of 8 assignments used, quality = 0.95: QD1 LEU 65 + HA GLN 91 OK 95 100 95 100 3.5-5.6 2401/3.6=70, 8284/3.6=70...(11) QD2 LEU 89 - HA GLN 91 far 8 81 10 - 5.2-6.9 QD1 LEU 65 - HA GLN 391 far 2 100 3 - 5.1-15.8 QD1 LEU 87 - HA GLN 91 far 0 85 0 - 6.3-8.2 QD1 LEU 84 - HA GLN 391 far 0 85 0 - 7.3-20.0 QD2 LEU 89 - HA GLN 391 far 0 81 0 - 7.6-18.7 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 7.9-9.6 QD1 LEU 87 - HA GLN 391 far 0 85 0 - 8.0-22.3 Violated in 4 structures by 0.07 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 5.01 A increased from 4.01 A): 1 out of 8 assignments used, quality = 0.89: HA2 GLY 94 + HA GLN 91 OK 89 100 95 94 3.9-5.0 2.9/1861=81, 3.6/1860=54...(4) HA LEU 62 - HA GLN 391 far 5 65 8 - 3.9-17.0 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.2-6.6 HA LEU 62 - HA GLN 91 far 0 65 0 - 6.2-9.0 HA LEU 45 - HA GLN 91 far 0 98 0 - 7.7-9.6 HA LEU 84 - HA GLN 391 far 0 98 0 - 8.2-23.5 HA2 GLY 94 - HA GLN 391 far 0 100 0 - 9.8-23.3 HA LEU 84 - HA GLN 91 far 0 98 0 - 9.9-10.6 Violated in 1 structures by 0.00 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.50 A increased from 5.43 A): 2 out of 15 assignments used, quality = 0.81: HA LEU 62 + HG2 GLN 91 OK 75 100 80 94 4.0-6.3 2368/8284=76, 2369/8296=74 HA2 GLY 94 + HG2 GLN 91 OK 22 73 83 37 5.1-6.1 3220/3.6=29, ~433=10 HA GLU 113 - HG2 GLN 391 far 2 89 3 - 4.5-13.9 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 6.2-10.0 HA LEU 62 - HG2 GLN 391 far 0 100 0 - 6.2-15.6 HA ARG 66 - HG2 GLN 91 far 0 85 0 - 6.3-8.3 HA3 GLY 94 - HG2 GLN 91 far 0 99 0 - 6.7-7.5 HA ARG 66 - HG2 GLN 391 far 0 85 0 - 6.8-18.7 HD3 PRO 112 - HG2 GLN 391 far 0 71 0 - 6.9-18.6 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 7.0-8.5 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 7.4-9.7 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 8.1-9.8 HA2 GLY 94 - HG2 GLN 391 far 0 73 0 - 9.0-21.6 HA GLU 113 - HG2 GLN 91 far 0 89 0 - 9.0-13.2 HA LEU 84 - HG2 GLN 391 far 0 87 0 - 9.9-22.4 Violated in 0 structures by 0.00 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 3 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.8-4.0 3.5=100 HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 8.7-11.5 HE21 GLN 91 - HG3 GLN 391 far 0 100 0 - 9.4-21.6 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 2 assignments used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-3.5 3.5=100 HE22 GLN 91 - HG2 GLN 391 far 0 96 0 - 9.0-21.1 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 3 assignments used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-3.4 3.5=100 HE21 GLN 91 - HG2 GLN 391 far 0 99 0 - 8.2-19.9 HE22 GLN 105 - HG2 GLN 91 far 0 92 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.50 A increased from 5.01 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + HA PHE 92 OK 97 97 100 100 1.6-5.7 8281/3230=85...(10) QD2 LEU 62 - HA PHE 392 far 14 97 15 - 3.0-9.5 QD1 LEU 73 - HA PHE 92 far 0 99 0 - 10.0-12.9 Violated in 9 structures by 0.10 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 65 + HA PHE 92 OK 97 99 98 100 1.9-3.9 2.1/3230=92, 1171/3.0=61...(22) QD2 LEU 65 - HA PHE 392 far 0 99 0 - 7.7-13.2 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 5 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 1.5-3.5 8288=84, 2.1/3229=45...(21) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.0-6.9 QD1 LEU 65 - HA PHE 392 far 0 100 0 - 6.1-12.1 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 7.4-10.0 QD2 LEU 89 - HA PHE 392 far 0 90 0 - 9.2-15.0 Violated in 1 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 - 5.8-6.6 QD1 ILE 100 - HA PHE 92 far 0 98 0 - 7.9-9.8 QD2 LEU 86 - HA PHE 92 far 0 85 0 - 9.2-10.6 QQG VAL 104 - HA PHE 392 far 0 100 0 - 9.4-13.9 QG2 ILE 100 - HA PHE 92 far 0 60 0 - 9.4-10.5 QD1 LEU 122 - HA PHE 92 far 0 100 0 - 9.8-12.6 Violated in 20 structures by 1.82 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 2.0-3.5 2.9/449=64, 1716=62...(17) QB ALA 95 - HA PHE 392 far 0 98 0 - 4.8-11.4 QG ARG 66 - HA PHE 392 far 0 96 0 - 5.9-12.8 QG ARG 48 - HA PHE 92 far 0 92 0 - 6.6-8.8 QG ARG 66 - HA PHE 92 far 0 96 0 - 7.1-10.0 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 65 + HB3 PHE 92 OK 99 99 100 100 1.4-3.0 8286/1.8=78, 2395/2.5=76...(16) QD2 LEU 89 + HB3 PHE 92 OK 28 76 45 83 3.5-5.5 3185/1.8=58, 3200/2.5=40...(5) QD1 LEU 87 - HB3 PHE 47 far 0 47 0 - 5.3-7.2 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 6.6-7.8 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 6.8-9.6 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 7.4-8.9 QD1 LEU 65 - HB3 PHE 392 far 0 99 0 - 7.6-11.0 QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 8.8-21.6 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 9.4-10.5 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 5 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PHE 92 OK 100 100 100 100 2.1-4.3 8286=97, 8285/1.8=80...(18) QD2 LEU 89 + HB2 PHE 92 OK 83 90 93 99 2.4-4.5 3185=90, 3.9/3168=54...(10) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 7.2-9.6 QD1 LEU 65 - HB2 PHE 392 far 0 100 0 - 8.4-12.0 QD1 LEU 84 - HB2 PHE 92 far 0 93 0 - 10.0-11.0 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 11 assignments used, quality = 0.85: QB ALA 95 + HB3 PHE 92 OK 73 73 100 100 3.5-5.2 3232/3.0=73, ~449=52...(12) QB ALA 43 + HB3 PHE 47 OK 44 47 100 93 2.4-4.0 2504/2508=61...(7) QB ALA 95 - HB3 PHE 392 far 11 73 15 - 3.6-11.7 QG ARG 66 - HB3 PHE 347 far 5 66 8 - 5.6-18.6 HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.1-8.6 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 6.2-8.7 QG ARG 66 - HB3 PHE 392 far 0 100 0 - 6.8-11.9 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 9.0-9.8 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 9.1-10.1 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 2 out of 13 assignments used, quality = 0.90: HB2 LEU 65 + HB3 PHE 92 OK 79 99 80 100 4.2-5.7 3.1/3233=61, ~8286=56...(15) QB ARG 46 + HB3 PHE 47 OK 51 54 100 94 3.9-4.6 677/675=79, 3.4/662=53...(4) HB2 LEU 65 - HB3 PHE 47 far 3 65 5 - 5.1-8.3 HB2 LEU 93 - HB3 PHE 92 far 0 97 0 - 5.9-7.0 HB3 GLU 113 - HB3 PHE 392 far 0 78 0 - 7.4-14.1 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 7.5-9.8 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 7.7-10.1 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 8.6-9.8 HB3 GLU 113 - HB3 PHE 347 far 0 45 0 - 9.0-18.9 HB2 LEU 93 - HB3 PHE 392 far 0 97 0 - 9.0-18.9 HB3 GLU 81 - HB3 PHE 347 far 0 67 0 - 9.1-24.2 HB3 GLN 101 - HB3 PHE 92 far 0 97 0 - 9.2-11.7 HB2 LEU 65 - HB3 PHE 392 far 0 99 0 - 9.4-14.9 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 8 assignments used, quality = 0.98: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 1.0-4.4 2308/2.5=88, 3238/1.8=67...(14) HB3 ARG 44 + HB3 PHE 47 OK 34 48 90 79 4.4-5.7 3.0/1809=53, ~1810=48...(4) QD2 LEU 62 - HB3 PHE 392 far 12 97 13 - 4.6-8.6 QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 5.6-9.2 QD2 LEU 62 - HB3 PHE 347 far 0 61 0 - 7.1-14.2 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 8.7-10.8 QD1 LEU 73 - HB3 PHE 92 far 0 99 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 5.48 A increased from 4.87 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 1.0-5.4 2308/2.5=95...(15) QD2 LEU 62 - HB2 PHE 392 far 12 97 13 - 4.9-10.0 QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 9.7-12.2 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 10 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 2.0-3.3 3.7=100 HE22 GLN 59 - HA PHE 392 far 5 100 5 - 2.5-12.8 H LEU 96 - HA PHE 92 far 0 87 0 - 4.8-6.7 QD PHE 92 - HA PHE 392 far 0 100 0 - 5.1-11.4 HZ PHE 92 - HA PHE 92 far 0 71 0 - 5.9-6.4 HZ PHE 92 - HA PHE 392 far 0 71 0 - 6.1-12.3 H PHE 50 - HA PHE 92 far 0 78 0 - 6.1-7.4 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 7.5-11.1 H LEU 96 - HA PHE 392 far 0 87 0 - 7.9-15.5 H PHE 50 - HA PHE 392 far 0 78 0 - 8.3-19.6 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.92 A increased from 4.37 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 50 + HA PHE 92 OK 99 99 100 99 3.5-4.9 2.2/84=81, 281/3229=71...(6) QD PHE 50 - HA PHE 392 far 0 99 0 - 7.4-14.2 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 8.9-12.0 HD2 HIS 51 - HA PHE 392 far 0 85 0 - 9.4-19.9 Violated in 1 structures by 0.00 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 9 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 2.8-3.6 449=97, 2.9/3232=77...(10) HE21 GLN 59 - HA PHE 392 far 15 100 15 - 2.6-14.0 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 5.5-9.3 HE21 GLN 101 - HA PHE 92 far 0 100 0 - 5.6-7.8 HE21 GLN 64 - HA PHE 392 far 0 60 0 - 6.6-14.6 H ALA 95 - HA PHE 392 far 0 98 0 - 7.1-15.8 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 7.8-12.1 H GLY 57 - HA PHE 92 far 0 99 0 - 9.3-12.6 HE21 GLN 101 - HA PHE 392 far 0 100 0 - 9.7-18.7 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 2 out of 6 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 OK 75 90 85 98 2.3-5.2 887/3230=51, 186/3.7=39...(12) H LEU 62 - HA PHE 392 far 2 90 3 - 4.7-10.7 H GLN 64 - HA PHE 92 far 0 99 0 - 5.4-7.9 H GLN 64 - HA PHE 392 far 0 99 0 - 6.6-13.7 HE1 HIS 51 - HA PHE 392 far 0 78 0 - 9.7-19.6 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 2 assignments used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.7-2.7 3.0=100 H PHE 92 - HA PHE 392 far 0 99 0 - 9.1-16.0 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 7 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.7 2.5=100 HE22 GLN 59 - HB3 PHE 392 far 5 96 5 - 4.2-13.4 H LEU 96 - HB3 PHE 392 far 0 98 0 - 6.3-16.1 H LEU 96 - HB3 PHE 92 far 0 98 0 - 6.5-8.5 QD PHE 92 - HB3 PHE 392 far 0 99 0 - 7.1-11.0 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 7.1-10.4 HE22 GLN 59 - HB3 PHE 347 far 0 60 0 - 8.8-18.9 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 10 assignments used, quality = 0.82: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.2 4.1=100 H ALA 95 + HB3 PHE 92 OK 52 68 78 99 4.8-5.8 449/3.0=59, 439/4.6=50...(8) HE21 GLN 59 - HB3 PHE 392 far 14 78 18 - 4.3-14.7 H ALA 95 - HB3 PHE 392 far 5 68 8 - 5.3-16.0 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 5.9-10.3 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 6.4-14.4 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 6.7-9.5 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 7.1-11.0 HE21 GLN 101 - HB3 PHE 392 far 0 85 0 - 7.9-19.1 HE21 GLN 59 - HB3 PHE 347 far 0 45 0 - 9.3-17.4 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 8 assignments used, quality = 0.99: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 3.4-4.0 4.6=95, 444/1.8=93...(11) H LEU 62 + HB3 PHE 92 OK 63 71 93 95 2.7-5.0 186/2.5=38, ~1852=36...(11) H GLN 64 - HB3 PHE 92 far 2 90 3 - 4.8-8.0 H LEU 62 - HB3 PHE 392 far 0 71 0 - 6.9-10.1 H GLN 64 - HB3 PHE 392 far 0 90 0 - 7.3-12.1 H GLN 64 - HB3 PHE 47 far 0 54 0 - 8.7-10.7 H LEU 93 - HB3 PHE 392 far 0 97 0 - 8.7-16.3 H GLN 64 - HB3 PHE 347 far 0 54 0 - 9.6-22.2 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 3 assignments used, quality = 0.98: H PHE 92 + HB3 PHE 92 OK 98 99 100 100 2.5-2.8 4.1=100 H PHE 92 - HB3 PHE 392 far 0 99 0 - 8.4-15.3 H PHE 92 - HB3 PHE 47 far 0 63 0 - 8.7-9.5 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 7 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.7 2.5=100 HE22 GLN 59 - HB2 PHE 392 far 5 96 5 - 3.9-15.0 H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.3-8.1 H LEU 96 - HB2 PHE 392 far 0 98 0 - 6.9-17.5 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 7.2-11.1 QD PHE 92 - HB2 PHE 392 far 0 99 0 - 8.0-12.3 HE22 GLN 107 - HB2 PHE 92 far 0 68 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.98: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 1.8-2.7 444=95, 440/2.5=75...(10) H LEU 62 + HB2 PHE 92 OK 37 71 55 96 3.3-6.5 186/2.5=36, 4.4/3238=36...(10) H GLN 64 - HB2 PHE 92 far 0 90 0 - 6.5-9.6 H LEU 62 - HB2 PHE 392 far 0 71 0 - 7.6-11.2 H GLN 64 - HB2 PHE 392 far 0 90 0 - 8.4-13.2 H LEU 93 - HB2 PHE 392 far 0 97 0 - 9.7-17.7 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 2 assignments used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.3-2.6 4.1=97, 3247/1.8=72...(12) H PHE 92 - HB2 PHE 392 far 0 89 0 - 9.7-16.7 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 4 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.2-3.1 3.1=100 QD1 LEU 89 - HB3 LEU 93 far 2 71 3 - 2.9-8.1 QD1 LEU 89 - HB3 LEU 393 far 0 71 0 - 6.3-21.3 QD2 LEU 93 - HB3 LEU 393 far 0 99 0 - 9.0-18.6 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 5 assignments used, quality = 0.97: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.0-2.7 3.1=100 QB ALA 115 + QD1 LEU 93 OK 51 78 90 72 2.4-4.0 3253/2.1=28...(11) HG LEU 62 - QD1 LEU 93 far 0 97 0 - 4.5-10.6 QB ALA 115 - QD1 LEU 393 far 0 78 0 - 6.9-16.3 HG LEU 62 - QD1 LEU 393 far 0 97 0 - 7.6-15.5 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 6 assignments used, quality = 0.97: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.2-3.1 3.1=99, 2.9/881=48...(8) QB ALA 115 + QD2 LEU 93 OK 61 78 100 78 1.6-2.1 1687/3289=24...(12) HG LEU 62 - QD2 LEU 93 far 2 97 3 - 2.2-8.2 HG LEU 62 - QD2 LEU 393 far 0 97 0 - 6.9-13.5 QB ALA 115 - QD2 LEU 393 far 0 78 0 - 7.1-14.4 HB3 LEU 93 - QD2 LEU 393 far 0 93 0 - 9.0-18.6 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.0-2.7 3.1=100 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 4.6-7.0 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 5.6-7.7 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 7.1-9.5 QD1 LEU 118 - HB3 LEU 393 far 0 98 0 - 7.3-21.8 QD2 LEU 118 - HB3 LEU 393 far 0 68 0 - 7.7-22.0 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 12 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB3 LEU 393 far 6 85 8 - 3.0-20.9 HB3 PRO 112 - HB3 LEU 93 far 2 60 3 - 3.7-10.3 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 4.0-6.2 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 5.0-6.3 HB3 PRO 112 - HB3 LEU 393 far 0 60 0 - 5.7-19.1 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 6.5-10.2 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 7.2-10.0 HG LEU 118 - HB3 LEU 393 far 0 100 0 - 7.4-24.2 HB3 GLU 81 - HB3 LEU 393 far 0 100 0 - 7.9-27.1 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 8.7-12.2 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 9.4-11.3 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 11 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB3 LEU 393 far 2 71 3 - 3.8-21.6 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 4.0-6.2 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 7.0-10.0 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 7.4-9.9 HB2 GLU 81 - HB3 LEU 393 far 0 78 0 - 7.7-26.0 HB2 PRO 109 - HB3 LEU 393 far 0 100 0 - 8.8-26.2 HB3 GLU 60 - HB3 LEU 393 far 0 95 0 - 9.2-14.8 QB ARG 123 - HB3 LEU 93 far 0 87 0 - 9.3-13.5 QB GLU 54 - HB3 LEU 93 far 0 68 0 - 9.4-14.5 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 9.5-11.3 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 4 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 2 73 3 - 3.3-11.7 HG LEU 62 - HB2 LEU 393 far 0 73 0 - 6.5-18.3 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 7.4-10.4 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 2 assignments used, quality = 0.90: QD1 LEU 96 + HB2 LEU 93 OK 90 100 90 100 3.3-4.9 3332/2.9=91, 3318/3.1=88...(9) QD1 LEU 96 - HB2 LEU 393 far 0 100 0 - 9.1-17.2 Violated in 1 structures by 0.00 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 5.07 A increased from 4.78 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 2.8-5.2 2.1/3332=100...(12) QD2 LEU 96 - HA LEU 393 far 0 99 0 - 7.5-13.0 Violated in 1 structures by 0.01 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.6-2.8 3332=100, 3318/881=57...(15) QD1 LEU 96 - HA LEU 393 far 0 100 0 - 8.8-15.1 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 8 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 4.5-10.6 HB3 LEU 45 - QG PRO 375 far 0 75 0 - 6.1-29.4 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 7.8-11.7 HG LEU 62 - HG LEU 393 far 0 73 0 - 8.4-16.8 HB3 LEU 65 - QG PRO 75 far 0 77 0 - 9.7-11.6 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 8 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 4 87 5 - 1.8-7.1 HG LEU 73 - QG PRO 75 far 0 96 0 - 4.9-8.6 QD1 LEU 45 - QG PRO 375 far 0 73 0 - 5.6-25.9 QD1 LEU 89 - HG LEU 393 far 0 87 0 - 8.0-21.1 QD2 LEU 93 - HG LEU 393 far 0 100 0 - 9.9-18.6 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 5 assignments used, quality = 0.00: QD1 LEU 86 - QG PRO 375 far 0 63 0 - 5.5-16.8 QD1 LEU 86 - QG PRO 75 far 0 63 0 - 7.8-9.6 QD1 LEU 86 - HG LEU 93 far 0 68 0 - 9.8-13.2 Violated in 20 structures by 3.07 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 5.19 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 96 + HG LEU 93 OK 97 100 98 100 3.4-5.5 3318/2.1=100...(10) Violated in 1 structures by 0.02 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 4.20 A increased from 3.73 A): 2 out of 11 assignments used, quality = 0.98: HG3 PRO 109 + QD2 LEU 93 OK 96 100 100 96 2.5-4.4 3270/2.1=61, 2.3/3276=60...(9) HG LEU 89 + QD2 LEU 93 OK 40 83 95 50 2.7-4.5 3270/2.1=26, 4.3/364=12...(5) HB2 LEU 62 - QD2 LEU 93 far 5 100 5 - 4.1-9.1 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 5.9-8.8 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 6.2-9.9 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 7.4-13.3 QB LEU 84 - QD2 LEU 93 far 0 100 0 - 8.1-9.8 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 9.2-12.1 HG3 PRO 109 - QD2 LEU 393 far 0 100 0 - 9.4-19.8 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 9.4-10.4 QB LEU 84 - QD2 LEU 393 far 0 100 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 15 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.1-3.2 3.1=100 HG LEU 118 - QD2 LEU 93 far 10 100 10 - 3.8-6.0 HB3 PRO 112 - QD2 LEU 93 far 10 78 13 - 2.9-6.4 HB3 GLU 113 - QD2 LEU 393 far 2 96 3 - 3.4-15.7 HB3 GLN 101 - QD2 LEU 93 far 0 83 0 - 4.2-7.2 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 7.0-9.3 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 7.1-8.4 HB3 PRO 112 - QD2 LEU 393 far 0 78 0 - 7.2-14.0 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 7.2-8.5 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 7.4-9.0 HG LEU 118 - QD2 LEU 393 far 0 100 0 - 8.2-19.0 HB2 LEU 93 - QD2 LEU 393 far 0 100 0 - 8.4-18.8 HB3 GLN 101 - QD2 LEU 393 far 0 83 0 - 8.5-20.3 HB3 GLU 81 - QD2 LEU 393 far 0 98 0 - 8.7-20.4 HB3 GLU 81 - QD2 LEU 93 far 0 98 0 - 9.3-13.6 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 16 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 - 4.0-6.1 HB2 GLU 113 - QD2 LEU 393 far 0 97 0 - 4.8-16.2 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 6.4-12.7 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 6.4-8.8 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 6.9-8.6 HB3 PRO 97 - QD2 LEU 393 far 0 60 0 - 7.5-19.4 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 8.3-11.3 HB2 GLU 81 - QD2 LEU 393 far 0 99 0 - 8.3-19.5 HB3 PRO 98 - QD2 LEU 393 far 0 89 0 - 8.4-23.1 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 8.7-11.0 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 8.8-12.8 HB2 GLU 81 - QD2 LEU 93 far 0 99 0 - 9.5-13.4 HB3 GLU 60 - QD2 LEU 93 far 0 100 0 - 9.6-12.3 HB2 PRO 109 - QD2 LEU 393 far 0 92 0 - 9.8-19.9 HG LEU 93 - QD2 LEU 393 far 0 98 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 4.99 A increased from 3.99 A): 3 out of 15 assignments used, quality = 0.96: HG2 GLN 101 + QD2 LEU 93 OK 92 100 98 94 2.3-5.4 3503/3318=72...(6) QG GLN 105 + QD2 LEU 93 OK 37 68 55 100 3.7-5.9 2.3/1231=67, 2.3/1342=66...(10) HB2 PRO 58 + QD2 LEU 93 OK 28 85 43 77 4.7-6.8 156/3290=57...(3) HG2 GLU 114 - QD2 LEU 93 far 7 90 8 - 5.1-7.8 HG3 GLU 60 - QD2 LEU 393 far 0 83 0 - 6.8-14.3 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 7.5-9.3 HB2 PRO 58 - QD2 LEU 393 far 0 85 0 - 7.6-15.0 HG2 GLN 101 - QD2 LEU 393 far 0 100 0 - 8.0-19.1 HG3 GLU 60 - QD2 LEU 93 far 0 83 0 - 8.2-11.7 HG2 GLU 114 - QD2 LEU 393 far 0 90 0 - 8.3-20.0 HG2 GLU 85 - QD2 LEU 393 far 0 90 0 - 8.5-17.3 QG GLN 105 - QD2 LEU 393 far 0 68 0 - 8.8-20.7 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 9.0-11.9 HB2 PRO 98 - QD2 LEU 393 far 0 71 0 - 9.7-23.6 HG2 GLU 67 - QD2 LEU 393 far 0 100 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 1 out of 12 assignments used, quality = 0.34: HG3 PRO 109 + QD1 LEU 93 OK 34 100 43 80 3.1-5.4 2.3/3275=40, 3266/2.1=35...(7) HG LEU 89 - QD1 LEU 93 poor 15 83 58 31 1.7-5.2 3266/2.1=14...(4) HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 4.7-8.0 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 6.2-11.3 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 6.6-10.1 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 7.9-15.6 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 8.3-10.2 QB LEU 84 - QD1 LEU 393 far 0 100 0 - 8.6-17.2 QB LEU 84 - QD1 LEU 93 far 0 100 0 - 8.7-10.9 HG LEU 89 - QD1 LEU 393 far 0 83 0 - 8.9-21.0 HG3 PRO 109 - QD1 LEU 393 far 0 100 0 - 9.0-22.2 QD LYS 80 - QD1 LEU 393 far 0 97 0 - 9.9-19.4 Violated in 18 structures by 0.79 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 12 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 98 2.0-2.5 3.1=91, 4.0/766=26...(8) HB3 GLU 113 - QD1 LEU 393 far 5 71 8 - 1.7-17.7 HB VAL 104 - QD1 LEU 93 far 0 78 0 - 4.4-5.5 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 5.3-7.8 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 5.9-7.3 HG LEU 118 - QD1 LEU 393 far 0 98 0 - 7.0-21.2 HB3 GLU 81 - QD1 LEU 393 far 0 100 0 - 7.0-22.5 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.3-9.4 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 7.4-9.9 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 7.9-10.2 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 8.6-11.4 HB3 GLU 81 - QD1 LEU 93 far 0 100 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 12 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 GLU 113 - QD1 LEU 393 far 5 97 5 - 3.1-18.3 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.9-7.1 HB2 GLU 81 - QD1 LEU 393 far 0 99 0 - 6.9-21.5 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 7.0-9.3 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 7.9-11.0 HB2 PRO 109 - QD1 LEU 393 far 0 92 0 - 8.3-22.2 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 8.7-10.9 HB3 GLU 60 - QD1 LEU 393 far 0 100 0 - 9.0-14.4 HB3 PRO 97 - QD1 LEU 393 far 0 60 0 - 9.9-20.9 QB GLU 54 - QD1 LEU 93 far 0 96 0 - 10.0-14.2 HB2 GLU 81 - QD1 LEU 93 far 0 99 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 2 out of 10 assignments used, quality = 0.74: QG GLN 105 + QD1 LEU 93 OK 63 68 95 97 2.1-4.0 3.4/3279=52, 2.3/1224=48...(10) HG2 GLN 101 + QD1 LEU 93 OK 29 100 48 62 3.9-5.8 3269/2.1=25, 1174/4.6=20...(6) HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 6.0-9.2 HG2 GLU 114 - QD1 LEU 393 far 0 90 0 - 6.0-22.2 HG2 GLU 85 - QD1 LEU 393 far 0 90 0 - 6.8-19.6 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 7.1-9.3 HG2 GLU 85 - QD1 LEU 93 far 0 90 0 - 7.8-10.4 HB2 PRO 58 - QD1 LEU 393 far 0 85 0 - 9.3-17.1 HG3 GLU 60 - QD1 LEU 393 far 0 83 0 - 9.3-15.6 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 9.6-11.8 Violated in 3 structures by 0.01 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.85 A increased from 4.31 A): 1 out of 5 assignments used, quality = 0.92: QB ALA 95 + HA LEU 93 OK 92 100 93 99 4.0-5.0 1177/3.6=66...(11) QB ALA 95 - HA LEU 393 far 0 100 0 - 6.4-12.6 QG ARG 48 - HA LEU 93 far 0 100 0 - 7.3-11.3 QG ARG 66 - HA LEU 393 far 0 73 0 - 9.2-16.1 QG ARG 66 - HA LEU 93 far 0 73 0 - 10.0-13.5 Violated in 1 structures by 0.01 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.59 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.83: HD3 PRO 109 + QD1 LEU 93 OK 83 87 100 96 3.1-4.7 3276/2.1=71, 2.3/3270=65...(6) Violated in 1 structures by 0.01 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.67 A increased from 4.15 A): 1 out of 1 assignment used, quality = 0.68: HD3 PRO 109 + QD2 LEU 93 OK 68 71 100 96 3.5-4.9 3275/2.1=75, 2.3/3266=58...(6) Violated in 2 structures by 0.01 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.34: HA GLU 90 + HB2 LEU 93 OK 34 89 100 38 3.5-5.0 ~1148=38 HA PHE 92 - HB2 LEU 93 poor 19 63 38 80 5.5-6.2 3.6/3281=78, 435/1176=10 HB3 SER 111 - HB2 LEU 393 far 0 65 0 - 6.7-24.8 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 7.4-13.0 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.99 A increased from 3.75 A): 4 out of 15 assignments used, quality = 0.86: HA ALA 115 + QD2 LEU 93 OK 55 76 95 77 2.2-3.8 2.1/3253=35, 3.0/3293=24...(6) HA GLN 105 + QD2 LEU 93 OK 41 93 45 97 3.9-4.9 3279/2.1=66, ~1217=40...(9) HA LEU 89 + QD2 LEU 93 OK 32 73 98 45 3.1-4.2 364=17, 3192/3289=17...(5) HA PRO 112 + QD2 LEU 93 OK 24 83 68 43 1.8-4.9 108/3289=15...(5) HA GLN 91 - QD2 LEU 93 far 0 97 0 - 5.0-6.0 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 5.9-8.3 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 6.7-7.7 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 6.7-13.4 HA PRO 112 - QD2 LEU 393 far 0 83 0 - 7.0-15.1 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 8.0-9.9 HA GLN 91 - QD2 LEU 393 far 0 97 0 - 8.7-18.0 HA ALA 115 - QD2 LEU 393 far 0 76 0 - 8.8-18.6 HA LEU 89 - QD2 LEU 393 far 0 73 0 - 8.9-16.0 QA GLY 121 - QD2 LEU 393 far 0 89 0 - 9.0-18.8 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 9.6-17.8 Violated in 0 structures by 0.00 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 14 assignments used, quality = 0.87: HA GLN 105 + QD1 LEU 93 OK 87 100 98 90 2.0-3.6 3.0/3301=37, ~1217=35...(8) HA PRO 112 - QD1 LEU 93 far 7 99 8 - 3.2-7.1 HA GLN 91 - QD1 LEU 93 far 5 100 5 - 3.9-5.3 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 5.1-6.6 HA PHE 92 - QD1 LEU 93 far 0 83 0 - 5.2-6.6 HB3 SER 111 - QD1 LEU 393 far 0 81 0 - 6.5-20.8 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 6.5-9.5 HA PRO 112 - QD1 LEU 393 far 0 99 0 - 6.7-17.4 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 8.2-10.8 QA GLY 121 - QD1 LEU 393 far 0 100 0 - 8.3-20.2 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 8.3-15.4 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 9.0-11.6 HA GLN 82 - QD1 LEU 93 far 0 83 0 - 9.6-12.9 QA GLY 127 - QD1 LEU 93 far 0 100 0 - 9.8-19.8 Violated in 0 structures by 0.00 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.5-3.0 1176=89, 1178/1.8=82...(9) H GLU 90 - HB2 LEU 93 far 5 68 8 - 4.7-7.2 H ALA 117 - HB2 LEU 393 far 2 95 3 - 3.3-22.3 H ALA 61 - HB2 LEU 93 far 0 90 0 - 8.8-10.8 H ALA 117 - HB2 LEU 93 far 0 95 0 - 8.9-11.1 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 3 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.2 4.0=99, 765/1.8=85...(13) H LEU 62 - HB2 LEU 93 far 0 93 0 - 6.9-10.8 H LEU 62 - HB2 LEU 393 far 0 93 0 - 8.5-15.6 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 3 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.5-3.6 765=98, 3281/1.8=68...(11) H LEU 62 - HB3 LEU 93 far 0 78 0 - 8.1-11.1 H LEU 62 - HB3 LEU 393 far 0 78 0 - 8.7-15.2 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 5 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 3.0-4.2 1178=97, 1176/1.8=91...(8) H ALA 117 - HB3 LEU 393 far 2 81 3 - 4.8-22.4 H ALA 117 - HB3 LEU 93 far 0 81 0 - 8.7-11.0 H ALA 61 - HB3 LEU 93 far 0 99 0 - 8.9-11.2 H ARG 123 - HB3 LEU 93 far 0 76 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 5.17 A increased from 4.60 A): 1 out of 6 assignments used, quality = 0.81: QD PHE 92 + HG LEU 93 OK 81 83 98 100 3.5-5.0 3289/2.1=94, 3296/2.1=75...(9) H LEU 96 - HG LEU 93 far 2 100 3 - 5.5-7.6 HE22 GLN 59 - HG LEU 393 far 0 73 0 - 6.0-17.9 HE22 GLN 59 - HG LEU 93 far 0 73 0 - 8.6-13.9 QD PHE 92 - HG LEU 393 far 0 83 0 - 8.9-15.8 H LEU 96 - HG LEU 393 far 0 100 0 - 9.7-20.2 Violated in 0 structures by 0.00 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.19 A increased from 3.72 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HG LEU 93 OK 99 99 100 100 1.6-4.1 766/2.1=79, 3294/2.1=73...(11) H LEU 62 - HG LEU 93 far 0 78 0 - 6.9-11.3 Violated in 0 structures by 0.00 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 5.50 A increased from 4.70 A): 2 out of 3 assignments used, quality = 0.95: H VAL 77 + QG PRO 75 OK 83 90 100 92 5.1-5.5 294/4.8=71, 304/2.2=70 H GLY 94 + HG LEU 93 OK 73 73 100 100 3.3-5.4 3.6/389=85, 1176/3.0=75...(8) H ALA 61 - HG LEU 93 far 0 95 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 8 assignments used, quality = 0.00: HA GLU 114 - QD1 LEU 393 far 0 92 0 - 4.8-20.6 HA ALA 102 - QD1 LEU 93 far 0 57 0 - 5.6-7.6 HA GLU 85 - QD1 LEU 93 far 0 60 0 - 6.3-9.2 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 7.6-9.3 HA GLU 85 - QD1 LEU 393 far 0 60 0 - 8.2-19.4 HA ALA 63 - QD1 LEU 93 far 0 100 0 - 9.2-13.8 HD2 PRO 58 - QD1 LEU 93 far 0 97 0 - 9.4-11.7 HA ALA 63 - QD1 LEU 393 far 0 100 0 - 9.4-14.4 Violated in 20 structures by 1.67 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 0 out of 11 assignments used, quality = 0.00: HA LEU 96 - QD2 LEU 93 far 0 83 0 - 5.7-7.8 HA GLU 114 - QD2 LEU 393 far 0 100 0 - 6.0-18.5 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 6.2-7.9 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 6.3-7.4 HA ALA 63 - QD2 LEU 93 far 0 92 0 - 7.3-11.9 HD2 PRO 58 - QD2 LEU 93 far 0 100 0 - 7.5-9.2 HA ALA 63 - QD2 LEU 393 far 0 92 0 - 7.9-12.5 HA LEU 96 - QD2 LEU 393 far 0 83 0 - 8.2-16.0 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 8.6-10.5 HD2 PRO 58 - QD2 LEU 393 far 0 100 0 - 9.1-15.2 HA GLU 85 - QD2 LEU 393 far 0 95 0 - 9.9-17.3 Violated in 20 structures by 1.20 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.95: QD PHE 92 + QD2 LEU 93 OK 95 96 100 99 1.7-3.3 2.2/3290=58, 148/3318=51...(13) HE22 GLN 59 - QD2 LEU 393 far 5 90 5 - 4.4-15.0 H LEU 96 - QD2 LEU 93 far 2 100 3 - 4.5-6.3 HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 6.4-10.2 H LEU 96 - QD2 LEU 393 far 0 100 0 - 6.6-16.5 QD PHE 92 - QD2 LEU 393 far 0 96 0 - 7.5-12.3 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 5 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 93 OK 100 100 100 100 2.6-4.2 2.2/3289=82, 165/3318=67...(12) QE PHE 92 - QD2 LEU 393 far 0 100 0 - 6.9-12.0 QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.1-8.3 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 8.5-12.5 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.50 A increased from 5.25 A): 2 out of 10 assignments used, quality = 0.82: H ALA 95 + QD2 LEU 93 OK 74 78 98 97 4.7-5.6 431/1180=70, 439/3294=67...(5) HE21 GLN 101 + QD2 LEU 93 OK 31 92 35 95 3.8-6.3 1201/3318=69...(4) HE21 GLN 59 - QD2 LEU 393 far 7 87 8 - 5.0-16.1 HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 6.8-10.2 H ALA 95 - QD2 LEU 393 far 0 78 0 - 7.1-15.8 HE21 GLN 101 - QD2 LEU 393 far 0 92 0 - 7.5-18.4 H LEU 122 - QD2 LEU 93 far 0 98 0 - 7.9-9.6 HE21 GLN 64 - QD2 LEU 393 far 0 90 0 - 7.9-14.5 HE21 GLN 64 - QD2 LEU 93 far 0 90 0 - 8.3-12.4 H GLY 57 - QD2 LEU 393 far 0 83 0 - 9.8-14.4 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 7 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 4.0-4.5 4.6=100 H ALA 117 - QD2 LEU 393 far 0 81 0 - 5.4-17.4 H ALA 117 - QD2 LEU 93 far 0 81 0 - 5.5-6.7 H ALA 61 - QD2 LEU 93 far 0 99 0 - 6.4-8.8 H GLY 94 - QD2 LEU 393 far 0 99 0 - 7.5-17.5 H ARG 123 - QD2 LEU 93 far 0 76 0 - 8.3-10.5 H ALA 61 - QD2 LEU 393 far 0 99 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 5.00 A increased from 4.70 A): 2 out of 5 assignments used, quality = 0.96: H ALA 115 + QD2 LEU 93 OK 87 97 100 90 3.6-5.0 2.9/3253=38...(8) H VAL 104 + QD2 LEU 93 OK 69 99 78 91 5.2-5.9 725/3318=62, 637/3295=57 H ALA 115 - QD2 LEU 393 far 0 97 0 - 7.3-17.2 H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.5-9.4 H GLY 121 - QD2 LEU 393 far 0 99 0 - 9.2-19.6 Violated in 0 structures by 0.00 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.7-2.6 766/2.1=76, 3.0/881=74...(13) H LEU 62 - QD2 LEU 93 far 0 93 0 - 5.6-7.9 H GLN 64 - QD2 LEU 93 far 0 100 0 - 8.2-10.9 H GLN 64 - QD2 LEU 393 far 0 100 0 - 8.2-13.5 H LEU 62 - QD2 LEU 393 far 0 93 0 - 8.5-11.4 H LEU 93 - QD2 LEU 393 far 0 100 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 5.41 A increased from 4.81 A): 1 out of 3 assignments used, quality = 0.98: H GLN 105 + QD2 LEU 93 OK 98 98 100 100 4.5-5.3 1217/2.1=98, 3301/2.1=67...(10) H GLU 60 - QD2 LEU 93 far 0 97 0 - 6.9-10.2 H GLU 60 - QD2 LEU 393 far 0 97 0 - 7.4-11.9 Violated in 0 structures by 0.00 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 5.16 A increased from 4.86 A): 1 out of 6 assignments used, quality = 0.91: QD PHE 92 + QD1 LEU 93 OK 91 96 95 100 4.2-5.3 3289/2.1=97, 3284/2.1=75...(10) H LEU 96 - QD1 LEU 93 far 0 100 0 - 6.2-7.7 HE22 GLN 59 - QD1 LEU 393 far 0 90 0 - 6.4-16.9 QD PHE 92 - QD1 LEU 393 far 0 96 0 - 8.3-14.4 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 8.6-12.7 H LEU 96 - QD1 LEU 393 far 0 100 0 - 9.2-18.3 Violated in 1 structures by 0.01 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 2.8-4.5 1224=88, 1.7/1230=81...(9) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.91 A increased from 4.62 A): 1 out of 6 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 3.9-4.7 4.6=100 H ALA 117 - QD1 LEU 393 far 2 81 3 - 5.2-19.5 H ALA 117 - QD1 LEU 93 far 0 81 0 - 7.4-9.1 H ALA 61 - QD1 LEU 93 far 0 99 0 - 8.8-10.8 H ARG 123 - QD1 LEU 93 far 0 76 0 - 9.4-12.2 H GLY 94 - QD1 LEU 393 far 0 99 0 - 10.0-20.0 Violated in 0 structures by 0.00 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.50 A increased from 5.03 A): 2 out of 5 assignments used, quality = 0.64: H VAL 104 + QD1 LEU 93 OK 52 90 75 76 5.1-6.8 4.7/3301=59, 3293/2.1=38 H ALA 115 + QD1 LEU 93 OK 25 100 28 93 4.5-6.7 3293/2.1=47...(7) H ALA 115 - QD1 LEU 393 far 0 100 0 - 6.9-19.4 H GLY 121 - QD1 LEU 393 far 0 90 0 - 8.6-21.4 H GLY 121 - QD1 LEU 93 far 0 90 0 - 8.9-11.4 Violated in 2 structures by 0.01 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.3-3.7 766=96, 3294/2.1=75...(12) H LEU 62 - QD1 LEU 93 far 0 93 0 - 7.5-10.3 H LEU 62 - QD1 LEU 393 far 0 93 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.69: H GLN 105 + QD1 LEU 93 OK 69 71 98 100 3.4-5.3 3.0/3279=89, 1217/2.1=71...(10) H GLU 60 - QD1 LEU 93 far 0 68 0 - 9.5-12.7 H GLU 60 - QD1 LEU 393 far 0 68 0 - 10.0-14.1 Violated in 1 structures by 0.01 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.85: HE22 GLN 101 + HA2 GLY 94 OK 85 99 88 98 3.2-5.5 ~455=72, 456/1.8=49...(8) HE22 GLN 105 - HA2 GLY 94 far 4 71 5 - 5.1-6.9 Violated in 1 structures by 0.05 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 2 out of 7 assignments used, quality = 0.95: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.5-3.2 3.6=100 HE21 GLN 101 + HA2 GLY 94 OK 29 99 30 96 3.8-5.3 455/1.8=78, 1.7/3302=54...(7) HE21 GLN 59 - HA2 GLY 394 far 0 97 0 - 5.1-17.0 H LEU 122 - HA2 GLY 394 far 0 89 0 - 8.3-21.1 HE21 GLN 64 - HA2 GLY 94 far 0 73 0 - 8.9-11.3 H PHE 47 - HA2 GLY 94 far 0 78 0 - 8.9-10.9 H ALA 95 - HA2 GLY 394 far 0 93 0 - 9.2-18.9 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 5 assignments used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.3 2.9=100 H ALA 117 - HA2 GLY 394 far 2 81 3 - 2.6-19.9 H ALA 61 - HA2 GLY 94 far 0 99 0 - 7.0-10.2 H ALA 61 - HA2 GLY 394 far 0 99 0 - 7.7-14.3 H GLY 94 - HA2 GLY 394 far 0 99 0 - 9.5-21.4 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 5.50 A increased from 4.95 A): 1 out of 7 assignments used, quality = 0.98: H LEU 93 + HA2 GLY 94 OK 98 99 100 100 4.9-5.3 422/2.9=98, 439/3.6=75...(6) H LEU 62 - HA2 GLY 394 far 8 78 10 - 5.3-15.0 H LEU 62 - HA2 GLY 94 far 0 78 0 - 7.0-9.8 H LEU 93 - HA2 GLY 394 far 0 99 0 - 7.3-21.2 HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 8.4-10.3 H GLN 64 - HA2 GLY 394 far 0 95 0 - 8.5-17.7 H GLN 64 - HA2 GLY 94 far 0 95 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.98: HE22 GLN 101 + HA3 GLY 94 OK 98 99 100 99 1.8-4.4 1.7/455=88, 456=47...(8) HE22 GLN 105 - HA3 GLY 94 poor 20 71 70 40 3.7-5.7 521/4.9=22, 433/2.9=17 Violated in 0 structures by 0.00 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 5 assignments used, quality = 0.99: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.2-3.5 3.6=100 HE21 GLN 101 + HA3 GLY 94 OK 90 99 93 99 2.3-3.9 455=90, 1.7/3306=45...(8) HE21 GLN 59 - HA3 GLY 394 far 0 97 0 - 5.5-18.4 H LEU 122 - HA3 GLY 394 far 0 89 0 - 7.4-22.2 H ALA 95 - HA3 GLY 394 far 0 93 0 - 9.6-19.6 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 6 assignments used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.7-2.9 2.9=100 H ALA 117 - HA3 GLY 394 far 3 60 5 - 3.1-21.3 H ALA 61 - HA3 GLY 94 far 0 100 0 - 7.8-10.6 H ALA 61 - HA3 GLY 394 far 0 100 0 - 8.3-14.7 H ARG 123 - HA3 GLY 394 far 0 92 0 - 9.1-20.7 H GLY 94 - HA3 GLY 394 far 0 93 0 - 9.9-21.9 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 5.50 A increased from 4.90 A): 1 out of 6 assignments used, quality = 0.98: H LEU 93 + HA3 GLY 94 OK 98 99 100 100 5.2-5.5 422/2.9=98, 439/3.6=75...(4) H LEU 62 - HA3 GLY 394 far 0 78 0 - 6.2-15.7 H LEU 93 - HA3 GLY 394 far 0 99 0 - 7.2-22.0 H LEU 62 - HA3 GLY 94 far 0 78 0 - 8.0-10.5 HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 8.0-10.1 H GLN 64 - HA3 GLY 394 far 0 95 0 - 9.9-17.6 Violated in 3 structures by 0.00 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.78: QB ALA 61 + QB ALA 95 OK 55 65 95 88 1.2-2.1 1667/1723=30...(14) HG LEU 96 + QB ALA 95 OK 51 99 55 95 2.5-4.7 2.1/3311=54, 1185/3.6=40...(11) QB ALA 61 - QB ALA 395 far 10 65 15 - 2.6-8.0 HG2 GLN 91 - QB ALA 95 far 0 63 0 - 4.7-6.1 QB ARG 66 - QB ALA 395 far 0 100 0 - 5.5-12.6 HG LEU 96 - QB ALA 395 far 0 99 0 - 5.7-10.4 HG2 GLN 91 - QB ALA 395 far 0 63 0 - 6.5-13.8 QB ARG 66 - QB ALA 95 far 0 100 0 - 7.5-9.6 HB3 PRO 109 - QB ALA 395 far 0 83 0 - 8.6-16.7 HB2 LEU 122 - QB ALA 95 far 0 87 0 - 9.4-11.2 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 9.5-11.8 HB2 LEU 122 - QB ALA 395 far 0 87 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QB ALA 95 OK 95 100 95 100 1.9-4.0 252/246=66, 1189/3.6=59...(20) QD2 LEU 96 - QB ALA 395 far 10 100 10 - 4.1-7.9 Violated in 0 structures by 0.00 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.5-3.3 3.7=100 QD2 LEU 96 - HA LEU 396 far 0 99 0 - 4.7-10.8 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 2 assignments used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 QD1 LEU 96 - HG LEU 396 far 0 99 0 - 9.0-13.6 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 2 assignments used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 96 - QD1 LEU 396 far 0 99 0 - 6.7-10.3 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 2 out of 10 assignments used, quality = 0.99: HB2 GLN 101 + HB3 LEU 96 OK 98 98 100 100 1.4-4.2 3506/3.1=61, 3.0/3335=54...(30) HB3 PRO 58 + HB3 LEU 96 OK 49 65 83 91 2.3-6.4 1747/3.1=39, 3323/3.1=22...(13) HG3 GLN 101 - HB3 LEU 96 far 12 100 13 - 3.6-6.8 HB3 PRO 97 - HB3 LEU 396 far 0 95 0 - 5.3-17.7 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 5.5-6.5 HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.5-5.9 HB3 PRO 58 - HB3 LEU 396 far 0 65 0 - 5.8-16.7 HB2 GLU 125 - HB3 LEU 96 far 0 97 0 - 8.3-15.2 HB2 GLN 101 - HB3 LEU 396 far 0 98 0 - 8.8-19.4 QB GLU 99 - HB3 LEU 396 far 0 100 0 - 9.4-18.2 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 3.21 A increased from 2.85 A): 2 out of 13 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.2-3.1 3.1=100 QG2 ILE 100 + QD1 LEU 96 OK 31 90 35 98 3.3-4.3 3465/2.1=58, 2.1/3463=36...(19) QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 3.9-6.0 QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 4.0-5.0 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.6-6.7 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 7.0-8.1 QG2 ILE 100 - QD1 LEU 396 far 0 90 0 - 7.7-13.5 HB3 LEU 96 - QD1 LEU 396 far 0 100 0 - 8.0-14.5 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 8.1-16.5 QG1 VAL 88 - QD1 LEU 396 far 0 98 0 - 8.4-12.8 QD1 LEU 118 - QD1 LEU 396 far 0 90 0 - 9.0-16.2 QD2 LEU 86 - QD1 LEU 96 far 0 68 0 - 9.6-11.7 QD1 LEU 93 - QD1 LEU 396 far 0 85 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.43 A increased from 3.05 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 93 + QD1 LEU 96 OK 97 100 100 97 2.5-3.5 881/3332=50, 3289/148=34...(16) QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 5.9-8.2 QD1 LEU 89 - QD1 LEU 396 far 0 76 0 - 8.9-16.3 QD2 LEU 93 - QD1 LEU 396 far 0 100 0 - 9.2-13.8 Violated in 1 structures by 0.00 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.4-1.8 3951=99, 3949/2.1=67...(17) QG1 VAL 119 - QD1 LEU 396 far 0 100 0 - 7.3-12.6 QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.7-10.0 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 6 assignments used, quality = 0.94: QB ALA 115 + QD1 LEU 96 OK 87 98 90 98 3.6-4.7 1681/3591=58...(8) HB3 LEU 93 + QD1 LEU 96 OK 56 65 85 100 2.3-4.1 2.9/3332=74, 3.1/3318=70...(10) HG LEU 62 - QD1 LEU 96 far 5 100 5 - 4.6-9.0 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 7.3-13.4 QB ALA 115 - QD1 LEU 396 far 0 98 0 - 7.8-14.1 HB3 LEU 93 - QD1 LEU 396 far 0 65 0 - 10.0-17.1 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 10 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.2 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 22 63 35 98 2.9-4.9 2.9/3463=40, ~3472=39...(19) QB ALA 117 - QD1 LEU 396 far 0 65 0 - 4.6-15.2 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 5.5-9.6 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 6.2-7.2 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 6.4-8.1 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 6.9-10.0 HB2 LEU 96 - QD1 LEU 396 far 0 100 0 - 7.8-15.2 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 8.3-10.9 HG12 ILE 100 - QD1 LEU 396 far 0 63 0 - 9.0-15.6 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 10 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD1 LEU 96 far 7 92 8 - 2.8-5.4 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.5-7.5 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 7.0-9.6 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 8.2-9.4 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 9.0-11.7 HG LEU 96 - QD1 LEU 396 far 0 100 0 - 9.0-13.6 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 9.7-12.8 QB ARG 66 - QD1 LEU 396 far 0 89 0 - 9.8-14.1 HB2 ARG 124 - QD1 LEU 396 far 0 85 0 - 10.0-20.3 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 3 out of 13 assignments used, quality = 1.00: HB2 GLN 101 + QD1 LEU 96 OK 98 98 100 100 1.9-3.5 3.0/3331=57, 3506=51...(29) HB3 PRO 58 + QD1 LEU 96 OK 61 65 98 96 1.8-3.8 232/239=39, 1747/2.1=33...(17) HG3 GLN 101 + QD1 LEU 96 OK 52 100 53 100 2.7-4.8 1.8/3503=62...(24) HB3 PRO 97 - QD1 LEU 396 far 0 95 0 - 5.6-16.1 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.1-7.3 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 6.3-7.3 HB3 PRO 58 - QD1 LEU 396 far 0 65 0 - 6.7-13.6 HB2 GLN 101 - QD1 LEU 396 far 0 98 0 - 7.7-16.6 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 8.0-13.5 HG3 GLN 101 - QD1 LEU 396 far 0 100 0 - 8.5-18.5 QB GLU 99 - QD1 LEU 396 far 0 100 0 - 8.6-16.3 QG PRO 126 - QD1 LEU 96 far 0 83 0 - 8.8-14.9 HB2 GLU 125 - QD1 LEU 396 far 0 97 0 - 9.6-21.8 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 11 assignments used, quality = 1.00: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 1.9-4.0 3503=92, 3596/3591=63...(25) HB2 PRO 58 + QD1 LEU 96 OK 70 71 100 99 2.5-3.9 ~8178=43, 156/165=41...(19) HG3 GLU 60 - QD1 LEU 396 far 0 93 0 - 4.9-11.8 QG GLU 99 - QD1 LEU 96 far 0 57 0 - 5.7-6.9 HB2 PRO 58 - QD1 LEU 396 far 0 71 0 - 6.2-13.7 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 6.2-9.8 HG2 GLN 101 - QD1 LEU 396 far 0 99 0 - 7.1-17.1 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 7.5-10.7 QG GLU 99 - QD1 LEU 396 far 0 57 0 - 8.4-15.7 HG2 GLU 67 - QD1 LEU 396 far 0 99 0 - 9.2-17.0 HG2 GLU 114 - QD1 LEU 396 far 0 78 0 - 9.8-19.6 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.4-4.7 4.7=100 QD ARG 103 - QD1 LEU 96 far 7 97 8 - 4.4-7.8 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 6.8-10.3 HD3 PRO 97 - QD1 LEU 396 far 0 100 0 - 7.9-14.5 QD ARG 124 - QD1 LEU 396 far 0 96 0 - 9.2-19.4 HB2 PHE 50 - QD1 LEU 396 far 0 68 0 - 9.3-14.7 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 9.8-12.3 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 9 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.5-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 53 63 85 100 1.5-4.6 2.1/3472=78, 3.2/3465=64...(20) QB ALA 117 - QD2 LEU 396 far 3 65 5 - 4.0-13.7 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 4.9-9.3 HB2 LEU 96 - QD2 LEU 396 far 0 100 0 - 5.9-12.7 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.2-9.3 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 6.3-8.2 HG12 ILE 100 - QD2 LEU 396 far 0 63 0 - 6.6-13.1 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 6.9-9.4 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 7 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.1-4.1 3414=89, 1.8/3413=64...(19) QD ARG 103 - QD2 LEU 96 far 0 97 0 - 4.7-9.4 HD3 PRO 97 - QD2 LEU 396 far 0 100 0 - 5.5-11.9 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 6.9-9.8 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 8.0-12.8 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.3-12.6 QD ARG 124 - QD2 LEU 396 far 0 96 0 - 8.8-17.5 Violated in 2 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 7 assignments used, quality = 0.97: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.3-2.9 3.0=100 HG12 ILE 100 + HG LEU 96 OK 45 83 55 100 2.1-5.3 ~3472=60, 3468/2.1=56...(15) QB ALA 63 - HG LEU 396 far 0 99 0 - 6.5-11.2 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 7.0-11.0 QB ALA 63 - HG LEU 96 far 0 99 0 - 8.5-12.7 HB2 LEU 96 - HG LEU 396 far 0 95 0 - 9.0-16.8 HG12 ILE 100 - HG LEU 396 far 0 83 0 - 9.5-17.0 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 29 73 40 100 3.1-5.9 3465/2.1=68, ~3463=46...(15) QD1 LEU 118 - HG LEU 96 far 0 99 0 - 5.5-8.6 QD1 LEU 93 - HG LEU 96 far 0 97 0 - 5.7-7.6 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 6.9-9.4 QG2 ILE 100 - HG LEU 396 far 0 73 0 - 7.6-14.6 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 8.3-10.6 QG1 VAL 88 - HG LEU 396 far 0 89 0 - 8.7-14.9 HB3 LEU 96 - HG LEU 396 far 0 100 0 - 9.3-16.0 QD2 LEU 118 - HG LEU 396 far 0 98 0 - 10.0-18.8 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.79 A increased from 4.26 A): 1 out of 7 assignments used, quality = 0.96: HA LEU 93 + HG LEU 96 OK 96 98 98 100 2.2-4.8 3332/2.1=96, 3260/2.1=68...(11) HA2 GLY 94 - HG LEU 96 far 7 100 8 - 5.1-8.3 HA3 GLY 94 - HG LEU 96 far 7 65 10 - 4.4-7.5 HA LEU 62 - HG LEU 96 far 0 83 0 - 6.4-11.4 HA3 GLY 94 - HG LEU 396 far 0 65 0 - 8.1-18.5 HA2 GLY 94 - HG LEU 396 far 0 100 0 - 8.7-17.7 HA LEU 62 - HG LEU 396 far 0 83 0 - 9.2-15.3 Violated in 1 structures by 0.00 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.9-2.7 3500=90, 3501/3591=57...(33) HA GLN 101 - QD1 LEU 396 far 0 100 0 - 9.7-17.0 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 7 assignments used, quality = 0.99: HA LEU 93 + QD1 LEU 96 OK 99 100 100 99 1.6-2.8 3261=76, 881/3318=48...(15) HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 4.4-6.1 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 5.4-8.7 HA2 GLY 94 - QD1 LEU 396 far 0 100 0 - 7.1-16.1 HA LEU 93 - QD1 LEU 396 far 0 100 0 - 8.8-15.1 HD3 PRO 126 - QD1 LEU 96 far 0 78 0 - 9.0-15.7 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.50 A increased from 5.15 A): 2 out of 8 assignments used, quality = 1.00: HG2 GLN 101 + HB3 LEU 96 OK 99 99 100 100 2.8-5.7 4096/1.8=99, 3503/3.1=90...(21) HB2 PRO 58 + HB3 LEU 96 OK 49 71 70 98 3.7-6.6 ~8178=58, ~1747=43...(14) QG GLU 99 - HB3 LEU 96 poor 11 57 75 27 5.0-6.6 2230/3467=20, 243/232=4 HB2 PRO 58 - HB3 LEU 396 far 5 71 8 - 5.4-17.0 HG3 GLU 60 - HB3 LEU 396 far 0 93 0 - 7.8-12.7 QG GLU 99 - HB3 LEU 396 far 0 57 0 - 7.9-17.5 HG3 GLU 60 - HB3 LEU 96 far 0 93 0 - 8.1-11.5 HG2 GLN 101 - HB3 LEU 396 far 0 99 0 - 9.1-20.4 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 5 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.8-2.3 4.7=100 QD ARG 103 - HB3 LEU 96 far 2 97 3 - 5.5-9.6 HD3 PRO 97 - HB3 LEU 396 far 0 100 0 - 8.0-16.4 HB2 PHE 50 - HB3 LEU 96 far 0 68 0 - 9.7-12.4 QD ARG 124 - HB3 LEU 396 far 0 96 0 - 9.9-22.4 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 1 assignment used, quality = 0.98: HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 2.6-4.7 3509/1.8=97, 3331/3.1=87...(28) Violated in 0 structures by 0.00 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 1 out of 12 assignments used, quality = 0.68: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 3.2-3.7 4.7=100 HD3 PRO 58 - HB3 LEU 396 far 4 76 5 - 4.2-15.7 HA3 GLY 94 - HB3 LEU 96 far 2 100 3 - 5.3-7.2 HA GLU 113 - HB3 LEU 396 far 2 99 3 - 5.1-19.5 HD3 PRO 58 - HB3 LEU 96 far 2 76 3 - 5.1-8.1 HD2 PRO 97 - HB3 LEU 396 far 0 68 0 - 6.4-15.5 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 7.0-13.0 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.6-9.1 HA LEU 62 - HB3 LEU 396 far 0 97 0 - 8.4-17.1 HA GLU 113 - HB3 LEU 96 far 0 99 0 - 8.7-13.7 HD3 PRO 112 - HB3 LEU 96 far 0 93 0 - 9.0-15.9 HA3 GLY 94 - HB3 LEU 396 far 0 100 0 - 9.8-19.7 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 8 assignments used, quality = 0.99: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 1.6-3.9 3503/3.1=73, 4096=70...(24) HB2 PRO 58 - HB2 LEU 96 far 4 71 5 - 4.7-7.3 HB2 PRO 58 - HB2 LEU 396 far 2 71 3 - 4.8-17.4 QG GLU 99 - HB2 LEU 96 far 0 57 0 - 5.4-6.9 HG3 GLU 60 - HB2 LEU 396 far 0 93 0 - 8.1-13.1 HG3 GLU 60 - HB2 LEU 96 far 0 93 0 - 8.3-12.1 QG GLU 99 - HB2 LEU 396 far 0 57 0 - 9.4-18.0 HG2 GLU 114 - HB2 LEU 396 far 0 78 0 - 9.6-25.2 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 3 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 2.8-3.8 4.7=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 5.6-9.0 HD3 PRO 97 - HB2 LEU 396 far 0 97 0 - 9.6-16.9 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 2 assignments used, quality = 0.98: HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.1-3.1 3509=97, 3331/3.1=80...(29) HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 5.50 A increased from 4.70 A): 1 out of 8 assignments used, quality = 0.96: HA3 GLY 94 + HB2 LEU 96 OK 96 100 100 96 4.7-5.8 455/1198=72, ~1181=45...(5) HA GLU 113 - HB2 LEU 396 far 9 93 10 - 4.6-19.3 HA2 GLY 94 - HB2 LEU 96 far 2 65 3 - 6.0-7.2 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.1-8.2 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 8.4-12.7 HA LEU 62 - HB2 LEU 396 far 0 100 0 - 8.9-17.7 HA GLU 113 - HB2 LEU 96 far 0 93 0 - 9.6-13.7 HD3 PRO 112 - HB2 LEU 96 far 0 78 0 - 9.6-15.1 Violated in 10 structures by 0.06 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 9 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.3 3.8=100 HD3 PRO 58 - HA LEU 396 far 9 90 10 - 1.6-13.8 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 4.7-8.3 HA GLU 113 - HA LEU 396 far 0 100 0 - 5.5-18.4 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 5.9-7.0 HD2 PRO 97 - HA LEU 396 far 0 85 0 - 6.7-13.3 HA LEU 62 - HA LEU 96 far 0 87 0 - 8.9-12.0 HA LEU 62 - HA LEU 396 far 0 87 0 - 9.0-16.7 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.7-10.9 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 4 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.1-2.5 3.8=100 QD ARG 103 - HA LEU 96 far 0 85 0 - 7.6-11.2 HD3 PRO 97 - HA LEU 396 far 0 97 0 - 8.4-14.1 QD ARG 124 - HA LEU 396 far 0 100 0 - 9.8-20.3 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 2 assignments used, quality = 0.75: QB TYR 52 + HA LEU 96 OK 75 87 100 87 3.4-4.4 3382/3.8=50, 8179/3.7=48...(4) QB TYR 52 - HA LEU 396 far 0 87 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 1 out of 9 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.2-4.6 3408=100, 3411/3.7=48...(7) HG2 PRO 58 - HA LEU 96 poor 19 76 25 - 4.8-8.5 HB VAL 119 - HA LEU 96 poor 19 93 20 - 4.5-7.0 HG2 PRO 58 - HA LEU 396 far 11 76 15 - 2.3-15.4 QG GLU 54 - HA LEU 96 far 0 83 0 - 5.5-8.3 QG GLU 54 - HA LEU 396 far 0 83 0 - 7.1-13.0 HB VAL 119 - HA LEU 396 far 0 93 0 - 7.7-17.2 HG2 PRO 97 - HA LEU 396 far 0 100 0 - 8.7-15.7 QG GLU 125 - HA LEU 96 far 0 83 0 - 9.9-16.2 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 9 assignments used, quality = 1.00: HB2 GLN 101 + HA LEU 96 OK 99 99 100 100 3.5-4.6 4062/3.7=57...(17) HB3 PRO 58 + HA LEU 96 OK 60 96 73 87 2.8-6.4 8254/2.9=42, 1747/3.7=40...(10) HB3 PRO 97 + HA LEU 96 OK 54 63 100 86 4.8-4.9 2.3/3408=71, ~3385=22...(5) HB3 PRO 58 - HA LEU 396 far 12 96 13 - 3.7-15.0 HG3 GLN 101 - HA LEU 96 far 0 97 0 - 6.1-7.4 HB3 PRO 97 - HA LEU 396 far 0 63 0 - 6.1-15.6 QB GLU 99 - HA LEU 96 far 0 89 0 - 6.3-7.6 HB2 GLU 125 - HA LEU 96 far 0 100 0 - 9.9-17.3 HB2 GLN 101 - HA LEU 396 far 0 99 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 1.3-2.1 240=100, 2.2/252=89...(21) QE TYR 52 - QD2 LEU 396 far 0 100 0 - 5.1-6.7 Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.97 A increased from 3.53 A): 2 out of 6 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.3-4.1 1189=98, 1188/2.1=75...(20) QD PHE 92 + QD2 LEU 96 OK 59 95 63 100 2.9-5.2 148/2.1=69, 2.2/167=67...(17) HE22 GLN 59 - QD2 LEU 396 far 16 89 18 - 1.5-12.2 HE22 GLN 59 - QD2 LEU 96 far 7 89 8 - 3.6-7.2 H LEU 96 - QD2 LEU 396 far 2 100 3 - 3.6-11.7 QD PHE 92 - QD2 LEU 396 far 0 95 0 - 6.9-9.8 Violated in 0 structures by 0.00 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 - QD2 LEU 396 far 0 73 0 - 4.6-12.7 HE22 GLN 64 - QD2 LEU 96 far 0 73 0 - 5.8-11.8 Violated in 20 structures by 3.74 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 6 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 1.7-3.5 167=100, 165/2.1=82...(18) QE PHE 92 - QD2 LEU 396 far 0 100 0 - 5.1-9.2 QD PHE 50 - QD2 LEU 96 far 0 78 0 - 5.3-8.1 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 5.7-10.7 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 6.5-10.2 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 5.50 A increased from 4.89 A): 5 out of 12 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 99 99 100 100 3.4-5.4 1202=91, 1201/2.1=90...(16) H ALA 95 + QD2 LEU 96 OK 95 95 100 100 2.8-5.8 1112=94, 1113/2.1=89...(10) H GLY 57 + QD2 LEU 96 OK 53 97 73 76 4.9-6.7 400/240=44, 4.8/1751=26...(5) HE21 GLN 59 + QD2 LEU 96 OK 29 98 58 51 4.6-7.7 843/1751=23, 165/3352=22...(4) H GLY 57 + QD2 LEU 396 OK 25 97 63 41 4.3-8.3 400/240=21, 400/8329=20 HE21 GLN 59 - QD2 LEU 396 poor 13 98 30 45 1.8-13.1 847/2060=32, 3.9/8178=8...(5) HE21 GLN 64 - QD2 LEU 396 far 12 71 18 - 5.1-11.5 H LEU 122 - QD2 LEU 96 far 9 87 10 - 5.9-8.6 HE21 GLN 64 - QD2 LEU 96 far 4 71 5 - 5.9-10.6 HE21 GLN 101 - QD2 LEU 396 far 2 99 3 - 5.6-13.6 H ALA 95 - QD2 LEU 396 far 2 95 3 - 5.8-11.6 H LEU 122 - QD2 LEU 396 far 0 87 0 - 8.6-15.8 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.50 A increased from 5.26 A): 1 out of 3 assignments used, quality = 0.99: H VAL 119 + QD2 LEU 96 OK 99 99 100 100 3.8-6.0 3969/3949=98, 1315=98...(9) H VAL 119 - QD2 LEU 396 far 0 99 0 - 6.5-14.7 H GLN 91 - QD2 LEU 96 far 0 99 0 - 7.7-10.4 Violated in 2 structures by 0.02 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 2 out of 7 assignments used, quality = 1.00: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 2.1-5.1 1140/2.1=92, 1141=91...(24) H GLN 59 + QD2 LEU 96 OK 85 100 90 94 3.6-5.5 4.0/8178=63, 841/1753=59...(8) H ALA 116 - QD2 LEU 96 far 11 92 13 - 5.0-6.7 H GLN 59 - QD2 LEU 396 poor 10 100 40 25 3.1-10.7 133/167=11, 3.3/8178=9...(4) H ALA 116 - QD2 LEU 396 far 0 92 0 - 6.1-14.1 H GLN 101 - QD2 LEU 396 far 0 99 0 - 7.0-14.5 H LEU 89 - QD2 LEU 96 far 0 89 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 2 out of 8 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 2.0-3.7 148=86, 2.2/165=65...(21) H LEU 96 + QD1 LEU 96 OK 84 96 88 100 1.4-3.9 1188=90, 1189/2.1=63...(18) HE22 GLN 59 - QD1 LEU 396 far 12 98 13 - 3.3-14.0 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 4.8-8.9 H LEU 96 - QD1 LEU 396 far 0 96 0 - 5.4-13.7 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.2-7.5 QD PHE 92 - QD1 LEU 396 far 0 100 0 - 7.8-11.3 H PHE 50 - QD1 LEU 96 far 0 63 0 - 7.9-10.3 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 5 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 1.7-2.7 165=96, 2.2/148=82...(20) QD PHE 50 - QD1 LEU 96 far 0 93 0 - 5.3-7.8 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 5.6-10.6 QE PHE 92 - QD1 LEU 396 far 0 97 0 - 6.3-10.7 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 8.0-11.8 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 10 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.8-4.1 1201=94, 1198/3.1=71...(19) H ALA 95 + QD1 LEU 96 OK 90 100 90 100 2.5-4.8 1113=80, 1112/2.1=59...(13) HE21 GLN 59 - QD1 LEU 396 far 15 100 15 - 3.0-15.1 HE21 GLN 59 - QD1 LEU 96 far 0 100 0 - 5.4-8.2 H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.2-7.4 H GLY 57 - QD1 LEU 96 far 0 100 0 - 6.7-8.9 H GLY 57 - QD1 LEU 396 far 0 100 0 - 6.8-10.7 H ALA 95 - QD1 LEU 396 far 0 100 0 - 7.1-13.8 HE21 GLN 101 - QD1 LEU 396 far 0 100 0 - 7.1-16.1 H LEU 122 - QD1 LEU 396 far 0 68 0 - 10.0-18.2 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 5 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 3.9-4.6 2.8/3591=96, 725=83...(11) H ALA 115 - QD1 LEU 96 far 0 100 0 - 5.9-7.4 H GLY 121 - QD1 LEU 96 far 0 87 0 - 6.2-7.7 H GLY 121 - QD1 LEU 396 far 0 87 0 - 8.5-18.0 H ALA 115 - QD1 LEU 396 far 0 100 0 - 9.0-17.2 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 5 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 3.7-5.0 3.0/3332=93, 768=83...(13) H LEU 62 - QD1 LEU 96 far 10 100 10 - 5.2-7.5 H GLN 64 - QD1 LEU 396 far 0 100 0 - 7.9-12.7 H LEU 62 - QD1 LEU 396 far 0 100 0 - 8.3-11.0 H GLN 64 - QD1 LEU 96 far 0 100 0 - 8.4-11.0 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 7 assignments used, quality = 0.99: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.4-4.0 1140=99, 3.0/3331=83...(26) H ALA 116 - QD1 LEU 96 poor 18 92 20 - 4.4-6.1 H GLN 59 - QD1 LEU 96 far 17 100 18 - 4.8-6.4 H GLN 59 - QD1 LEU 396 far 0 100 0 - 5.3-12.6 H ALA 116 - QD1 LEU 396 far 0 92 0 - 7.1-15.7 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.6-9.9 H GLN 101 - QD1 LEU 396 far 0 99 0 - 9.0-17.0 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.50 A increased from 5.01 A): 1 out of 3 assignments used, quality = 0.98: H GLN 105 + QD1 LEU 96 OK 98 98 100 100 4.7-5.4 1220=97, 3.5/3591=96...(10) H GLU 60 - QD1 LEU 396 poor 19 97 20 - 5.6-10.6 H GLU 60 - QD1 LEU 96 far 7 97 8 - 5.1-8.4 Violated in 0 structures by 0.00 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 3.83 A): 2 out of 8 assignments used, quality = 0.91: H LEU 96 + HG LEU 96 OK 86 96 90 100 1.5-3.9 1185=81, 1188/2.1=67...(10) QD PHE 92 + HG LEU 96 OK 39 100 40 98 3.5-5.8 148/2.1=68, ~165=41...(10) HE22 GLN 59 - HG LEU 396 far 10 98 10 - 1.7-16.7 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 4.5-10.3 H LEU 96 - HG LEU 396 far 0 96 0 - 6.1-15.2 QD PHE 92 - HG LEU 396 far 0 100 0 - 7.3-12.8 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 7.8-11.4 H PHE 50 - HG LEU 96 far 0 63 0 - 8.6-12.8 Violated in 1 structures by 0.00 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 5.50 A increased from 4.98 A): 2 out of 11 assignments used, quality = 1.00: HE21 GLN 101 + HG LEU 96 OK 99 99 100 100 3.1-5.6 1201/2.1=89, 1198/3.0=87...(8) H ALA 95 + HG LEU 96 OK 78 95 83 100 3.2-6.3 1113/2.1=89, 1112/2.1=74...(8) HE21 GLN 59 - HG LEU 396 far 15 98 15 - 1.4-18.0 H GLY 57 - HG LEU 96 far 7 97 8 - 5.8-9.6 HE21 GLN 59 - HG LEU 96 far 5 98 5 - 5.2-10.1 H GLY 57 - HG LEU 396 far 0 97 0 - 6.5-12.0 H LEU 122 - HG LEU 96 far 0 87 0 - 6.7-10.4 HE21 GLN 64 - HG LEU 396 far 0 71 0 - 7.4-13.2 H ALA 95 - HG LEU 396 far 0 95 0 - 8.1-15.2 HE21 GLN 64 - HG LEU 96 far 0 71 0 - 8.7-14.2 HE21 GLN 101 - HG LEU 396 far 0 99 0 - 8.7-17.9 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 6 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.6-3.6 3.8=100 HE22 GLN 59 - HB3 LEU 396 far 13 89 15 - 2.6-17.9 QD PHE 92 - HB3 LEU 96 far 9 95 10 - 2.8-7.1 HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 6.2-11.2 QD PHE 92 - HB3 LEU 396 far 0 95 0 - 6.7-14.4 H LEU 96 - HB3 LEU 396 far 0 100 0 - 6.8-16.2 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 6 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.3-3.0 3.8=100 HE22 GLN 59 - HB2 LEU 396 far 13 89 15 - 2.4-17.9 QD PHE 92 - HB2 LEU 96 far 9 95 10 - 4.2-6.7 QD PHE 92 - HB2 LEU 396 far 0 95 0 - 6.9-14.9 HE22 GLN 59 - HB2 LEU 96 far 0 89 0 - 7.2-12.2 H LEU 96 - HB2 LEU 396 far 0 100 0 - 7.9-16.7 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 8 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 1.6-3.2 1198=93, 1194/3337=73...(14) H ALA 95 + HB2 LEU 96 OK 89 100 90 100 3.5-5.7 1113/3.1=75, 445/3.8=62...(8) HE21 GLN 59 - HB2 LEU 396 far 15 100 15 - 1.8-19.0 H GLY 57 - HB2 LEU 96 far 0 100 0 - 7.6-9.6 H GLY 57 - HB2 LEU 396 far 0 100 0 - 7.9-12.8 HE21 GLN 59 - HB2 LEU 96 far 0 100 0 - 7.9-11.7 H LEU 122 - HB2 LEU 96 far 0 68 0 - 8.2-9.8 H LEU 122 - HB2 LEU 396 far 0 68 0 - 9.8-22.1 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 5 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.3-3.0 3.0/3509=90, 1140/3.1=81...(16) H GLN 59 - HB2 LEU 396 far 7 90 8 - 4.8-16.2 H ALA 116 - HB2 LEU 396 far 3 100 3 - 5.5-20.4 H ALA 116 - HB2 LEU 96 far 0 100 0 - 7.4-10.1 H GLN 59 - HB2 LEU 96 far 0 90 0 - 7.4-9.5 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 6 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-2.9 2.9=100 HE22 GLN 59 - HA LEU 396 far 13 89 15 - 0.9-16.2 QD PHE 92 - HA LEU 96 far 7 95 8 - 4.0-7.5 QD PHE 92 - HA LEU 396 far 0 95 0 - 6.1-13.6 HE22 GLN 59 - HA LEU 96 far 0 89 0 - 7.0-11.1 H LEU 96 - HA LEU 396 far 0 100 0 - 7.6-14.4 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 5 assignments used, quality = 0.89: H GLN 101 + HA LEU 96 OK 89 89 100 100 4.3-5.1 3365/3.0=67, 1140/3.7=67...(11) H GLN 59 - HA LEU 396 far 11 73 15 - 2.8-14.4 H ALA 116 - HA LEU 396 far 2 99 3 - 5.4-18.9 H GLN 59 - HA LEU 96 far 0 73 0 - 6.3-8.8 H ALA 116 - HA LEU 96 far 0 99 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 6 assignments used, quality = 0.00: H ALA 117 - HA LEU 396 far 6 83 8 - 5.7-19.7 H ALA 61 - HA LEU 96 far 0 98 0 - 6.2-8.4 H GLY 94 - HA LEU 96 far 0 100 0 - 6.3-7.7 H ALA 61 - HA LEU 396 far 0 98 0 - 6.8-12.0 H ARG 123 - HA LEU 96 far 0 73 0 - 8.3-10.6 H ALA 117 - HA LEU 96 far 0 83 0 - 10.0-11.9 Violated in 15 structures by 0.63 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 4 assignments used, quality = 0.00: H ALA 102 - HA LEU 96 far 0 65 0 - 6.7-7.7 H LEU 62 - HA LEU 396 far 0 97 0 - 6.9-13.8 H LEU 93 - HA LEU 96 far 0 71 0 - 7.0-8.8 H LEU 62 - HA LEU 96 far 0 97 0 - 7.8-10.0 Violated in 20 structures by 1.04 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HA PRO 97 - HB2 PRO 397 far 0 100 0 - 9.2-18.7 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 2 assignments used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 97 - HB3 PRO 397 far 0 100 0 - 8.0-17.3 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 4 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 97 - HB3 PRO 397 far 0 100 0 - 5.2-15.8 QD ARG 124 - HB3 PRO 397 far 0 97 0 - 7.8-19.4 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 8.9-12.2 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 11 assignments used, quality = 0.99: HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 99 1.8-2.3 3.1/3327=47, 4.7=46...(20) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.5-2.1 2728=73, 3.2/3378=43...(21) QG2 ILE 100 + HD3 PRO 97 OK 65 100 65 100 3.9-4.3 3.0/2728=59, 2.1/3378=53...(23) QD1 ILE 100 - HD3 PRO 397 far 0 73 0 - 5.5-12.4 QG2 ILE 100 - HD3 PRO 397 far 0 100 0 - 6.6-14.9 HB3 LEU 96 - HD3 PRO 397 far 0 90 0 - 8.0-16.4 QD2 LEU 118 - HD3 PRO 397 far 0 97 0 - 8.6-20.7 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 8.7-10.7 QD1 LEU 118 - HD3 PRO 397 far 0 63 0 - 9.4-20.1 QG1 VAL 88 - HD3 PRO 397 far 0 100 0 - 9.8-17.6 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 9.9-11.6 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 4 assignments used, quality = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.1-3.7 3481=84, 3386/2.3=76...(24) HG12 ILE 100 - HD2 PRO 397 far 0 100 0 - 7.4-15.5 QB ALA 63 - HD2 PRO 397 far 0 60 0 - 8.8-14.0 HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.4-4.7 4.7=100 QD1 LEU 96 - HD3 PRO 397 far 0 100 0 - 7.9-14.5 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 6 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 1.4-2.0 2.1/2728=91, 3386/2.3=78...(24) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 2.8-3.8 4.7=81, 3.1/3327=67...(15) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 8.3-10.3 HG12 ILE 100 - HD3 PRO 397 far 0 99 0 - 9.0-16.6 QB ALA 63 - HD3 PRO 397 far 0 78 0 - 9.2-13.9 HB2 LEU 96 - HD3 PRO 397 far 0 65 0 - 9.6-16.9 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 7 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 3.2-4.0 3459=92, 3.2/2728=72...(24) HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 5.1-9.6 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 5.2-9.0 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.2-9.8 HB ILE 100 - HD3 PRO 397 far 0 100 0 - 8.5-17.8 HG2 ARG 123 - HD3 PRO 397 far 0 100 0 - 9.3-18.0 HB3 GLU 53 - HD3 PRO 397 far 0 68 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 1 out of 14 assignments used, quality = 0.92: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.7-2.7 2.3=100 HB2 GLN 101 - HD3 PRO 97 poor 14 63 40 57 3.6-4.7 4062/4.7=21...(6) HB3 PRO 58 - HD3 PRO 97 far 5 97 5 - 3.9-6.4 HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 4.8-16.5 QB GLN 59 - HD3 PRO 397 far 0 71 0 - 5.0-15.4 HG3 PRO 97 - HD3 PRO 397 far 0 92 0 - 6.8-15.0 HG3 PRO 98 - HD3 PRO 397 far 0 89 0 - 7.5-20.8 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 7.6-15.4 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.8-8.0 HB2 PRO 112 - HD3 PRO 397 far 0 95 0 - 8.7-19.2 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 9.2-10.6 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 9.4-11.0 QB GLU 114 - HD3 PRO 397 far 0 60 0 - 9.6-22.9 HB2 GLN 101 - HD3 PRO 397 far 0 63 0 - 9.7-18.0 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 1 out of 9 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 58 - HD3 PRO 397 far 10 81 13 - 2.9-17.1 HB VAL 119 - HD3 PRO 97 far 7 96 8 - 4.0-7.0 QG GLU 54 - HD3 PRO 97 far 7 87 8 - 3.9-8.1 QG GLU 54 - HD3 PRO 397 far 0 87 0 - 5.7-14.2 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 5.8-8.6 HG2 PRO 97 - HD3 PRO 397 far 0 100 0 - 8.1-16.4 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 8.2-14.6 HB VAL 119 - HD3 PRO 397 far 0 96 0 - 8.3-18.6 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 2 assignments used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 4.0-4.0 3.0=100 HB2 PRO 97 - HD3 PRO 397 far 0 99 0 - 6.7-17.3 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.50 A increased from 5.00 A): 1 out of 2 assignments used, quality = 0.49: QB TYR 52 + HD3 PRO 97 OK 49 89 55 100 5.2-6.3 2.1/241=99, 3.9/228=74...(9) QB TYR 52 - HD3 PRO 397 far 0 89 0 - 7.5-10.4 Violated in 19 structures by 0.47 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.1-2.5 3.8=100 HA LEU 96 - HD3 PRO 397 far 0 99 0 - 8.4-14.1 HA GLU 114 - HD3 PRO 397 far 0 60 0 - 8.4-24.1 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 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 97 - HD2 PRO 397 far 0 100 0 - 7.0-15.6 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 2 out of 9 assignments used, quality = 0.90: QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 1.8-3.2 2.1/3386=56, 2726=50...(20) HB3 LEU 96 + HG2 PRO 97 OK 63 90 73 96 3.9-4.3 3.0/3408=37, 3.1/1748=33...(15) QG2 ILE 100 - HG2 PRO 97 poor 20 100 20 - 3.7-4.8 QD1 ILE 100 - HG2 PRO 397 far 0 73 0 - 5.1-13.8 QG2 ILE 100 - HG2 PRO 397 far 0 100 0 - 6.0-16.3 HB3 LEU 96 - HG2 PRO 397 far 0 90 0 - 8.1-18.0 QD2 LEU 118 - HG2 PRO 397 far 0 97 0 - 8.2-22.3 QD1 LEU 118 - HG2 PRO 397 far 0 63 0 - 9.4-21.7 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 9.7-11.6 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 5 assignments used, quality = 0.99: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 1.5-2.5 3375/2.3=60, 2.1/2726=58...(21) HB2 LEU 96 - HG2 PRO 97 poor 20 65 30 - 4.3-5.4 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 7.3-10.5 HG12 ILE 100 - HG2 PRO 397 far 0 99 0 - 8.5-18.1 HB2 LEU 96 - HG2 PRO 397 far 0 65 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 10 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 - 6.0-6.5 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 6.1-8.2 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 6.3-18.4 QB GLN 59 - HG2 PRO 397 far 0 85 0 - 7.0-17.4 HG3 PRO 98 - HG2 PRO 397 far 0 97 0 - 7.3-21.2 HG3 PRO 97 - HG2 PRO 397 far 0 98 0 - 7.8-15.6 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.5-10.8 QB GLU 114 - HG2 PRO 397 far 0 76 0 - 9.7-24.8 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 9.9-17.4 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 2 assignments used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 97 - HG2 PRO 397 far 0 100 0 - 7.2-17.8 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 5 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 - 6.3-9.8 QD ARG 124 - HG2 PRO 397 far 0 97 0 - 7.6-21.8 HD3 PRO 97 - HG2 PRO 397 far 0 100 0 - 8.1-16.4 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 8.3-13.6 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 12 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 54 - HB2 PRO 397 far 2 87 3 - 3.7-15.7 HG2 PRO 58 - HB2 PRO 397 far 2 81 3 - 3.8-19.9 QG GLU 54 - HB2 PRO 97 far 0 87 0 - 5.5-9.0 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 6.0-16.6 HB VAL 119 - HB2 PRO 397 far 0 96 0 - 6.2-21.3 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 7.0-10.7 HG2 PRO 97 - HB2 PRO 397 far 0 100 0 - 7.2-17.8 QG GLU 125 - HB2 PRO 397 far 0 78 0 - 7.9-22.2 HG3 GLU 114 - HB2 PRO 397 far 0 96 0 - 8.6-28.8 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 9.5-21.6 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 9.8-12.5 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 11 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 poor 8 98 25 33 3.0-4.3 3453/3416=14, ~1190=11...(4) QB GLU 54 - HB2 PRO 97 far 0 85 0 - 4.5-7.3 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.1-5.8 QB GLU 54 - HB2 PRO 397 far 0 85 0 - 5.2-14.9 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 6.8-18.5 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 7.6-8.1 QB GLU 99 - HB2 PRO 397 far 0 98 0 - 7.7-17.7 HB3 PRO 97 - HB2 PRO 397 far 0 100 0 - 8.0-17.3 HB2 GLU 125 - HB2 PRO 397 far 0 78 0 - 9.1-23.3 HB2 GLU 113 - HB2 PRO 397 far 0 83 0 - 9.2-26.5 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 11 assignments used, quality = 0.98: HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.7-2.7 2.3=100 HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 3.9-4.4 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 5.8-19.4 HG3 PRO 97 - HB2 PRO 397 far 0 98 0 - 6.5-16.0 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 7.8-10.2 QB GLN 59 - HB2 PRO 397 far 0 85 0 - 8.2-18.1 QB GLU 114 - HB2 PRO 397 far 0 76 0 - 8.3-25.9 QG PRO 126 - HB2 PRO 397 far 0 76 0 - 8.8-24.2 HG3 PRO 98 - HB2 PRO 397 far 0 97 0 - 9.2-22.3 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.4-11.1 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 9.6-19.1 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 6 assignments used, quality = 0.00: HB3 GLU 53 - HB2 PRO 97 far 0 99 0 - 5.4-9.2 HG2 ARG 123 - HB2 PRO 397 far 0 71 0 - 5.5-19.9 HB ILE 100 - HB2 PRO 97 far 0 87 0 - 5.7-6.9 HB ILE 100 - HB2 PRO 397 far 0 87 0 - 6.6-20.4 HB3 ARG 124 - HB2 PRO 397 far 0 100 0 - 7.0-22.1 HG2 ARG 123 - HB2 PRO 97 far 0 71 0 - 7.0-12.3 Violated in 20 structures by 1.75 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 95 - HB2 PRO 97 far 0 93 0 - 7.9-8.5 QB ALA 95 - HB2 PRO 397 far 0 93 0 - 8.8-14.4 Violated in 20 structures by 3.70 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 5.03 A increased from 4.74 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.2-5.2 2.1/2727=74, ~3386=69...(21) HG13 ILE 100 - HB2 PRO 397 far 0 100 0 - 6.1-18.6 Violated in 4 structures by 0.02 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 5.21 A increased from 4.17 A): 1 out of 10 assignments used, quality = 1.00: QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.6-5.1 2727=97, 2728/3.0=95...(18) QG2 ILE 100 - HB2 PRO 97 far 13 89 15 - 5.2-6.7 QG2 ILE 100 - HB2 PRO 397 far 11 89 13 - 4.3-16.8 QD1 ILE 100 - HB2 PRO 397 far 7 100 8 - 3.5-14.5 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 6.8-7.9 QQG VAL 104 - HB2 PRO 397 far 0 97 0 - 6.9-18.2 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 7.4-10.0 QD1 LEU 122 - HB2 PRO 397 far 0 93 0 - 7.6-20.8 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 8.0-11.5 QD2 LEU 122 - HB2 PRO 397 far 0 92 0 - 8.0-21.7 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 5 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 124 - HB2 PRO 397 far 0 97 0 - 6.4-20.8 HD3 PRO 97 - HB2 PRO 397 far 0 100 0 - 6.7-17.3 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 7.6-11.1 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 9.5-15.3 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 13 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 1.2-1.8 3.8=82, 3399/1.8=32...(6) HA GLU 54 - HB2 PRO 397 far 0 96 0 - 4.5-16.0 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 5.0-7.6 HD3 PRO 58 - HB2 PRO 397 far 0 100 0 - 5.1-18.0 HD2 PRO 97 - HB2 PRO 397 far 0 100 0 - 7.0-15.8 HA GLU 113 - HB2 PRO 397 far 0 81 0 - 7.6-23.7 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 7.6-22.2 HD3 PRO 98 - HB2 PRO 397 far 0 90 0 - 8.4-19.6 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 9.1-11.9 HD2 PRO 126 - HB2 PRO 397 far 0 100 0 - 9.7-26.5 HA VAL 104 - HB2 PRO 397 far 0 78 0 - 9.8-26.5 HD2 PRO 126 - HB2 PRO 97 far 0 100 0 - 9.9-19.7 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 11 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 86 90 100 96 2.4-2.6 3.8=90, 3398/1.8=35...(5) HD3 PRO 58 - HB3 PRO 397 far 5 100 5 - 4.0-16.4 HA GLU 54 - HB3 PRO 397 far 2 96 3 - 3.9-14.4 HA GLU 54 - HB3 PRO 97 far 2 96 3 - 3.9-6.5 HD2 PRO 97 - HB3 PRO 397 far 0 100 0 - 5.6-14.4 HA GLU 113 - HB3 PRO 397 far 0 81 0 - 7.0-22.5 HD3 PRO 58 - HB3 PRO 97 far 0 100 0 - 8.1-11.6 HD3 PRO 98 - HB3 PRO 397 far 0 90 0 - 8.6-18.7 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 8.9-23.3 HA VAL 104 - HB3 PRO 397 far 0 78 0 - 9.0-25.0 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 2 assignments used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 97 - HB3 PRO 397 far 0 100 0 - 9.0-17.7 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 97 + HG3 PRO 98 OK 38 99 63 61 3.9-4.4 3398/2.3=30, 2.3/3403=23...(5) HB2 PRO 97 - HG3 PRO 397 far 0 100 0 - 6.5-16.0 HB2 PRO 97 - HG3 PRO 398 far 0 99 0 - 9.2-22.3 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 11 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 QD ARG 124 - HG3 PRO 398 far 0 85 0 - 4.7-21.3 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 5.1-12.9 HD3 PRO 97 - HG3 PRO 397 far 0 100 0 - 6.8-15.0 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 7.0-12.4 HD3 PRO 97 - HG3 PRO 398 far 0 98 0 - 7.5-20.8 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 7.7-11.2 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.8-8.0 QD ARG 103 - HG3 PRO 398 far 0 97 0 - 7.8-27.0 QD ARG 124 - HG3 PRO 397 far 0 89 0 - 8.3-20.5 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 8.3-14.3 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 4 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 97 + HG3 PRO 98 OK 78 98 88 91 4.6-4.8 4.6=80, 2.3/3401=23...(4) HA PRO 97 - HG3 PRO 397 far 0 100 0 - 7.0-16.4 HA PRO 97 - HG2 PRO 409 far 0 99 0 - 8.9-26.4 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 29 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 2.7-2.7 2.3=100 HD3 PRO 58 - HG3 PRO 397 far 12 100 13 - 2.9-16.2 HD3 PRO 98 - HG3 PRO 97 far 9 90 10 - 3.8-4.3 HA GLU 54 - HG3 PRO 97 lone 5 96 28 19 2.6-5.0 2184/3432=13...(4) HA GLU 54 - HG3 PRO 397 far 2 96 3 - 3.2-13.8 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 4.2-7.7 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.6-6.3 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 4.8-24.7 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.2-8.4 HD3 PRO 98 - HG3 PRO 397 far 0 90 0 - 6.2-17.1 HD2 PRO 126 - HG3 PRO 398 far 0 98 0 - 6.4-28.5 HD2 PRO 97 - HG3 PRO 397 far 0 100 0 - 6.5-13.4 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 6.8-9.6 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.1-9.2 HA VAL 104 - HG3 PRO 398 far 0 75 0 - 7.6-29.8 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.6-7.8 HD2 PRO 126 - HG3 PRO 98 far 0 98 0 - 8.0-22.5 HA GLU 113 - HG3 PRO 398 far 0 77 0 - 8.1-26.9 HA GLU 113 - HG3 PRO 397 far 0 81 0 - 8.2-22.0 HA GLU 54 - HG3 PRO 398 far 0 93 0 - 8.3-19.3 HA GLU 113 - HG2 PRO 409 far 0 79 0 - 8.3-18.9 HD3 PRO 58 - HG3 PRO 398 far 0 98 0 - 8.7-20.9 HD2 PRO 97 - HG3 PRO 398 far 0 99 0 - 8.7-19.4 HA GLU 54 - HG3 PRO 98 far 0 93 0 - 8.9-11.6 HA GLU 81 - HG2 PRO 109 far 0 92 0 - 9.7-14.0 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 9.8-21.6 QA GLY 128 - HG3 PRO 398 far 0 81 0 - 9.8-30.3 QA GLY 128 - HG3 PRO 397 far 0 85 0 - 9.9-27.7 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 23 assignments used, quality = 0.90: QD1 ILE 100 + HG3 PRO 97 OK 72 73 100 99 2.1-3.3 2728/2.3=42, 2726/1.8=34...(19) QD1 LEU 118 + HG2 PRO 109 OK 55 61 95 95 1.8-3.7 3940/2.3=32, 3689/2.3=26...(18) QD2 LEU 118 + HG2 PRO 109 OK 23 95 25 95 3.3-5.5 3689/2.3=37, ~3940=28...(17) QG2 ILE 100 - HG3 PRO 398 far 2 98 3 - 2.8-19.3 QD1 ILE 100 - HG3 PRO 398 far 0 70 0 - 3.9-17.3 QD1 ILE 100 - HG3 PRO 397 far 0 73 0 - 4.4-12.7 QD2 LEU 118 - HG3 PRO 398 far 0 94 0 - 4.5-25.9 HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 4.5-5.0 QG2 ILE 100 - HG3 PRO 97 far 0 100 0 - 4.6-5.7 QG2 ILE 100 - HG3 PRO 397 far 0 100 0 - 5.5-15.1 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 6.4-10.0 QD1 LEU 118 - HG3 PRO 398 far 0 60 0 - 6.6-25.6 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 6.7-8.2 HB3 LEU 96 - HG3 PRO 397 far 0 90 0 - 7.0-16.7 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 7.3-8.3 HB3 LEU 96 - HG3 PRO 398 far 0 87 0 - 7.6-22.8 QD2 LEU 118 - HG3 PRO 397 far 0 97 0 - 7.6-21.5 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.3-9.4 QD1 LEU 118 - HG3 PRO 397 far 0 63 0 - 8.5-20.8 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.6-9.5 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 9.0-11.2 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 9.0-13.3 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 9.8-12.3 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 11 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 3.0-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 97 poor 19 76 48 52 3.5-4.0 3398/2.3=23, 3399/2.3=23...(5) HD3 PRO 58 - HG2 PRO 397 far 0 100 0 - 3.9-17.4 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 4.3-6.7 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 4.6-15.2 HD3 PRO 98 - HG2 PRO 397 far 0 76 0 - 6.4-18.8 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 7.4-9.9 HA GLU 113 - HG2 PRO 397 far 0 93 0 - 7.9-22.5 HD2 PRO 97 - HG2 PRO 397 far 0 99 0 - 8.1-14.9 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 8.5-9.5 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 9.0-20.7 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 4.66 A increased from 3.73 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 96 + HG2 PRO 97 OK 99 100 100 99 4.2-4.6 3344=94, 3.7/1748=51...(7) HD2 PRO 58 - HG2 PRO 397 far 7 68 10 - 4.1-17.2 HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 6.5-9.1 HA GLU 114 - HG2 PRO 397 far 0 78 0 - 8.3-26.2 HA LEU 96 - HG2 PRO 397 far 0 100 0 - 8.7-15.7 Violated in 0 structures by 0.00 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 97 - HG2 PRO 397 far 0 100 0 - 7.0-17.4 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.50 A increased from 5.09 A): 1 out of 5 assignments used, quality = 0.92: QD2 LEU 96 + HG3 PRO 97 OK 92 99 93 100 3.2-6.1 1748/1.8=97, 3327/2.3=97...(10) QD2 LEU 96 - HG3 PRO 397 far 10 99 10 - 5.0-12.7 QD2 LEU 96 - HG3 PRO 398 far 0 97 0 - 6.4-17.7 QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 6.7-9.9 QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 7.8-9.7 Violated in 16 structures by 0.19 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.50 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 2.3-6.0 3327/2.3=97, 3413/2.3=94...(13) QD2 LEU 96 - HG2 PRO 397 far 2 99 3 - 6.1-13.5 Violated in 9 structures by 0.10 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 2 out of 14 assignments used, quality = 0.97: QD1 ILE 100 + HD2 PRO 97 OK 90 90 100 100 2.5-3.1 2728/1.8=73, 2731=71...(22) HB3 LEU 96 + HD2 PRO 97 OK 64 73 88 99 3.2-3.7 4.7=49, 3.1/3413=43...(19) QD1 ILE 100 - HD2 PRO 397 far 0 90 0 - 4.3-11.5 QG2 ILE 100 - HD2 PRO 97 far 0 100 0 - 5.2-5.6 QG2 ILE 100 - HD2 PRO 397 far 0 100 0 - 5.6-13.9 HB3 LEU 96 - HD2 PRO 397 far 0 73 0 - 6.4-15.5 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 6.6-7.2 QQG VAL 104 - HD2 PRO 397 far 0 73 0 - 7.2-15.4 QD2 LEU 118 - HD2 PRO 397 far 0 85 0 - 7.5-20.0 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 7.6-11.9 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 7.7-10.1 QG1 VAL 88 - HD2 PRO 397 far 0 97 0 - 9.2-17.7 QD1 LEU 122 - HD2 PRO 397 far 0 65 0 - 9.2-18.1 QD2 LEU 122 - HD2 PRO 397 far 0 63 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.41 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 2.4-4.5 3327/1.8=86, 4.7=83...(20) QD2 LEU 96 - HD2 PRO 397 far 7 99 8 - 4.2-11.4 Violated in 3 structures by 0.01 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.1-4.1 3327=100, 3413/1.8=65...(19) QD2 LEU 96 - HD3 PRO 397 far 0 100 0 - 5.5-11.9 Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.50 A increased from 5.26 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 4.8-5.5 4.7=100 QD1 LEU 96 - HD2 PRO 397 far 0 96 0 - 6.5-14.0 Violated in 3 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 3.3-4.1 3418/2.3=83, 3419/2.3=69...(10) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.2-8.4 H ILE 100 - HB2 PRO 397 far 0 98 0 - 8.0-20.1 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 2 assignments used, quality = 0.00: H GLU 125 - HB2 PRO 97 far 0 100 0 - 8.4-16.7 H GLU 125 - HB2 PRO 397 far 0 100 0 - 8.6-22.7 Violated in 20 structures by 7.11 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 9 assignments used, quality = 0.96: H ILE 100 + HG3 PRO 97 OK 96 100 100 97 4.0-4.3 3416/2.3=59, 3419/1.8=58...(7) H ILE 100 - HG3 PRO 98 far 0 98 0 - 5.8-7.0 H ILE 100 - HG3 PRO 398 far 0 98 0 - 6.7-23.4 H ARG 103 - HG3 PRO 98 far 0 96 0 - 7.5-9.8 H ARG 103 - HG3 PRO 97 far 0 99 0 - 8.5-9.0 H ARG 103 - HG2 PRO 109 far 0 97 0 - 8.7-12.4 H ARG 103 - HG3 PRO 398 far 0 96 0 - 8.9-27.9 H ILE 100 - HG3 PRO 397 far 0 100 0 - 9.1-17.8 QE PHE 47 - HG2 PRO 109 far 0 99 0 - 9.3-11.8 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 2.3-2.5 3418/1.8=93, 3416/2.3=80...(10) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.8-7.3 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 2 assignments used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 1.9-3.8 2.2/241=98, 228=91...(13) QE TYR 52 - HD3 PRO 397 far 7 96 8 - 4.9-9.6 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 2 assignments used, quality = 0.92: QD TYR 52 + HD3 PRO 97 OK 92 92 100 100 3.5-4.9 241=91, 2.2/228=81...(13) QD TYR 52 - HD3 PRO 397 far 0 92 0 - 6.4-9.2 Violated in 2 structures by 0.01 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 1 out of 8 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.7-4.8 4.8=100 HE22 GLN 59 - HD3 PRO 397 far 10 100 10 - 1.4-18.1 HZ PHE 92 - HD3 PRO 97 far 10 78 13 - 4.8-8.7 HZ PHE 92 - HD3 PRO 397 far 8 78 10 - 5.3-16.2 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 5.7-8.8 QD PHE 92 - HD3 PRO 397 far 0 100 0 - 7.7-14.9 HE22 GLN 59 - HD3 PRO 97 far 0 100 0 - 8.1-12.4 H LEU 96 - HD3 PRO 397 far 0 81 0 - 8.3-15.5 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 2 assignments used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 2.0-4.0 228/1.8=79, 2.2/3426=75...(18) QE TYR 52 - HD2 PRO 397 far 11 87 13 - 3.7-8.8 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 2 assignments used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 2.8-4.4 241/1.8=79, 2.2/3423=74...(16) QD TYR 52 - HD2 PRO 397 far 4 81 5 - 5.0-9.2 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 6 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.3-5.1 4.8=100 HE22 GLN 59 - HD2 PRO 397 far 9 95 10 - 1.6-17.3 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 6.0-9.5 QD PHE 92 - HD2 PRO 397 far 0 98 0 - 6.6-14.7 H LEU 96 - HD2 PRO 397 far 0 99 0 - 7.5-14.6 HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.50 A increased from 5.07 A): 2 out of 11 assignments used, quality = 0.96: HE21 GLN 101 + HD2 PRO 97 OK 94 99 98 98 5.3-6.0 1198/4.7=67, 1201/4.7=61...(5) H GLY 57 + HD2 PRO 97 OK 24 96 53 49 5.3-7.5 400/3423=38...(4) H GLY 57 - HD2 PRO 397 poor 19 96 20 - 4.0-10.6 HE21 GLN 59 - HD2 PRO 397 far 12 97 13 - 2.3-18.1 H ALA 95 - HD2 PRO 97 far 0 93 0 - 6.6-7.6 H LEU 122 - HD2 PRO 397 far 0 89 0 - 7.9-19.8 HE21 GLN 64 - HD2 PRO 397 far 0 73 0 - 8.1-15.6 HE21 GLN 59 - HD2 PRO 97 far 0 97 0 - 9.2-12.3 HE21 GLN 64 - HD2 PRO 97 far 0 73 0 - 9.6-13.2 H ALA 95 - HD2 PRO 397 far 0 93 0 - 9.7-16.0 H LEU 122 - HD2 PRO 97 far 0 89 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.50 A increased from 5.02 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + HG2 PRO 97 OK 99 99 100 100 3.4-5.6 228/2.3=95, ~241=77...(11) QE TYR 52 - HG2 PRO 397 far 5 99 5 - 4.8-11.1 Violated in 2 structures by 0.01 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HG2 PRO 397 far 0 76 0 - 9.4-17.3 Violated in 20 structures by 10.10 A. Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 8 assignments used, quality = 0.00: HE22 GLN 59 - HG2 PRO 397 far 10 99 10 - 3.5-20.2 HZ PHE 92 - HG2 PRO 397 far 0 63 0 - 6.4-18.3 H LEU 96 - HG2 PRO 97 far 0 92 0 - 6.4-6.8 HZ PHE 92 - HG2 PRO 97 far 0 63 0 - 6.5-11.0 QD PHE 92 - HG2 PRO 97 far 0 100 0 - 7.8-10.6 QD PHE 92 - HG2 PRO 397 far 0 100 0 - 9.1-16.8 HE22 GLN 59 - HG2 PRO 97 far 0 99 0 - 9.7-14.6 H LEU 96 - HG2 PRO 397 far 0 92 0 - 9.9-17.0 Violated in 16 structures by 1.30 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.50 A increased from 5.03 A): 1 out of 4 assignments used, quality = 0.64: QD TYR 52 + HG3 PRO 97 OK 64 85 75 100 4.1-6.3 3426/2.3=89, 3421/2.3=89...(12) QD TYR 52 - HG3 PRO 397 far 2 85 3 - 5.2-10.3 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 9.4-10.5 QD TYR 52 - HG3 PRO 398 far 0 81 0 - 9.7-16.2 Violated in 15 structures by 0.31 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 101 - HA PRO 98 far 7 89 8 - 4.9-6.0 Violated in 20 structures by 1.17 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; 5.11 A increased from 4.81 A): 2 out of 3 assignments used, quality = 0.98: H ILE 100 + HA PRO 98 OK 96 99 100 97 3.7-5.0 224/3.6=82, 454/3438=81 H ARG 103 + HA PRO 98 OK 43 95 50 92 4.0-6.1 1794/3448=69...(3) H ILE 100 - HA PRO 398 far 0 99 0 - 10.0-23.7 Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 5.50 A increased from 4.94 A): 1 out of 4 assignments used, quality = 0.89: HE21 GLN 101 + HA PRO 98 OK 89 99 90 100 4.2-6.7 476=99, 1.7/478=82...(4) H LEU 122 - HA PRO 398 far 2 90 3 - 5.6-26.3 HE21 GLN 59 - HA PRO 398 far 0 97 0 - 7.9-23.9 H ALA 95 - HA PRO 98 far 0 92 0 - 9.1-9.9 Violated in 2 structures by 0.07 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.89: H ALA 102 + HA PRO 98 OK 89 93 100 95 1.5-3.5 467/3438=65, 2.9/3448=65...(6) H GLY 106 - HA PRO 98 far 0 60 0 - 6.5-10.1 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.29 A increased from 4.03 A): 1 out of 4 assignments used, quality = 0.98: H GLN 101 + HA PRO 98 OK 98 100 100 98 3.3-4.4 467/3437=48, 453/3.6=48...(8) H ALA 116 - HA PRO 398 far 0 99 0 - 7.6-26.1 H GLY 127 - HA PRO 98 far 0 98 0 - 8.8-22.1 H GLN 59 - HA PRO 398 far 0 98 0 - 9.9-21.4 Violated in 4 structures by 0.01 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 3.2-3.4 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 2.8-4.0 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 3 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 3.8-4.5 3.9=100 H GLU 99 - HB VAL 104 far 0 65 0 - 8.7-10.3 H GLU 99 - HB VAL 404 far 0 65 0 - 9.6-25.7 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.50 A increased from 4.88 A): 1 out of 6 assignments used, quality = 0.65: H ARG 103 + HB VAL 104 OK 65 65 100 100 4.9-5.8 486/4.0=91, 3583/1.9=79...(8) H ILE 100 - HB3 PRO 98 far 15 99 15 - 5.3-6.7 H ARG 103 - HB3 PRO 98 far 7 95 8 - 5.9-8.3 H ILE 100 - HB VAL 104 far 0 71 0 - 6.7-8.5 H ILE 100 - HB3 PRO 398 far 0 99 0 - 8.6-24.4 H ARG 103 - HB3 PRO 398 far 0 95 0 - 9.9-28.8 Violated in 2 structures by 0.02 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 59 - HB2 PRO 398 far 0 100 0 - 9.0-25.1 HZ PHE 92 - HB2 PRO 398 far 0 85 0 - 9.3-23.9 H LEU 96 - HB2 PRO 98 far 0 73 0 - 9.5-10.6 HE22 GLN 107 - HB2 PRO 398 far 0 97 0 - 9.6-32.7 Violated in 20 structures by 4.64 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.92: H GLU 99 + HD2 PRO 98 OK 92 95 100 98 3.8-4.1 1190/2.5=88, 3445/1.8=78 H GLU 99 - HD2 PRO 398 far 0 95 0 - 8.6-21.9 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 4 assignments used, quality = 0.94: H GLU 99 + HD3 PRO 98 OK 94 95 100 100 2.6-3.1 1190/2.5=90, 3444/1.8=85...(5) H GLU 99 - HD2 PRO 126 far 0 86 0 - 7.1-18.1 H GLU 99 - HD2 PRO 426 far 0 86 0 - 7.3-28.5 H GLU 99 - HD3 PRO 398 far 0 95 0 - 8.6-21.0 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 2.4-2.6 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 2.6-2.9 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 4 assignments used, quality = 0.93: QB ALA 102 + HA PRO 98 OK 93 100 100 93 1.7-3.8 2.9/3437=68...(6) HB3 LEU 118 - HA PRO 398 far 0 73 0 - 8.1-28.4 QB ALA 55 - HA PRO 398 far 0 98 0 - 8.3-17.3 HB3 LEU 118 - HA PRO 98 far 0 73 0 - 9.2-13.3 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 9 assignments used, quality = 0.00: QD2 LEU 118 - HA PRO 398 far 2 99 3 - 5.2-25.1 QG2 ILE 100 - HA PRO 398 far 2 76 3 - 5.0-19.4 HB3 LEU 96 - HA PRO 98 far 0 100 0 - 5.7-7.3 QG2 ILE 100 - HA PRO 98 far 0 76 0 - 6.5-7.4 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 7.6-9.6 QD1 LEU 118 - HA PRO 398 far 0 98 0 - 7.8-25.0 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 8.4-11.9 HB3 LEU 96 - HA PRO 398 far 0 100 0 - 9.3-22.5 QD2 LEU 118 - HA PRO 98 far 0 99 0 - 9.9-13.4 Violated in 20 structures by 1.13 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.94: H ILE 100 + QG GLU 99 OK 94 95 100 100 2.0-3.0 243=88, 3453/2.1=76...(7) H ARG 103 - QG GLU 99 far 0 87 0 - 5.6-6.8 H ILE 100 - QG GLU 399 far 0 95 0 - 8.5-18.4 H GLU 67 - HG3 GLU 360 far 0 81 0 - 8.9-18.7 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 2 assignments used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.7-3.9 4.3=100 H GLU 99 - QG GLU 399 far 0 99 0 - 7.5-18.5 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 2 assignments used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-3.0 3.3=100 H GLU 99 - QB GLU 399 far 0 100 0 - 8.4-19.5 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 8 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.3-2.9 4.0=85, 243/2.1=76...(8) H GLU 67 - HB2 GLU 413 poor 8 38 23 - 3.1-18.7 QE PHE 47 - HB2 GLU 413 far 0 58 0 - 5.4-13.8 H GLU 67 - HB2 GLU 113 far 0 38 0 - 5.6-14.4 H ARG 103 - QB GLU 99 far 0 99 0 - 5.8-6.1 QE PHE 47 - HB2 GLU 113 far 0 58 0 - 7.2-12.8 HZ2 TRP 72 - HB2 GLU 413 far 0 59 0 - 9.2-20.7 H TRP 72 - HB2 GLU 413 far 0 43 0 - 10.0-23.5 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 19 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 0 95 0 - 3.3-6.2 HB3 PRO 58 - HG3 GLU 360 far 0 53 0 - 3.8-14.4 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 3.8-14.0 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.5-7.1 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 6.4-9.3 HB3 PRO 97 - QG GLU 399 far 0 95 0 - 6.7-15.7 QG PRO 126 - QG GLU 399 far 0 83 0 - 6.9-24.5 QG PRO 126 - QG GLU 99 far 0 83 0 - 7.0-15.4 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 7.2-9.7 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 7.3-18.8 HB2 GLU 125 - QG GLU 399 far 0 97 0 - 7.6-23.5 QB GLU 99 - QG GLU 399 far 0 100 0 - 7.6-16.3 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 7.7-8.9 HB2 GLU 125 - HG3 GLU 360 far 0 84 0 - 8.3-26.3 HB3 PRO 97 - HG3 GLU 360 far 0 81 0 - 8.9-15.8 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 9.7-13.1 HB3 PRO 97 - HG3 GLU 60 far 0 81 0 - 9.8-13.5 HB2 GLN 101 - HG3 GLU 60 far 0 86 0 - 9.9-13.4 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 10 assignments used, quality = 0.56: HB2 ARG 103 + HA ILE 100 OK 56 60 100 93 2.3-4.0 3.0/3548=60, 3.0/3549=46...(11) QB ARG 123 - HA ILE 100 poor 18 99 25 72 2.5-7.2 4039/425=36, 4039/4.2=18...(10) HB VAL 104 - HA ILE 100 far 0 100 0 - 4.9-6.8 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.8-5.9 HB3 PRO 98 - HA ILE 400 far 0 78 0 - 6.7-26.1 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 7.2-15.2 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.8-8.9 HB2 GLU 53 - HA ILE 400 far 0 99 0 - 8.8-19.0 HB3 GLN 101 - HA ILE 400 far 0 90 0 - 9.4-24.2 QB ARG 123 - HA ILE 400 far 0 99 0 - 9.9-20.0 Violated in 0 structures by 0.00 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 4.62 A increased from 3.89 A): 2 out of 12 assignments used, quality = 0.95: HB2 GLN 101 + HB ILE 100 OK 88 90 100 98 4.1-4.7 4.0/1136=72...(7) QB GLU 99 + HB ILE 100 OK 60 100 60 100 5.1-5.4 1612/2.1=79...(11) QB GLU 54 - HB ILE 100 far 8 76 10 - 4.1-9.5 HB3 PRO 97 - HB ILE 400 far 0 99 0 - 5.6-18.9 HG3 GLN 101 - HB ILE 100 far 0 96 0 - 5.9-6.8 HB2 GLU 125 - HB ILE 100 far 0 87 0 - 6.6-13.0 HB3 PRO 97 - HB ILE 100 far 0 99 0 - 6.6-7.4 HB2 GLN 101 - HB ILE 400 far 0 90 0 - 8.4-20.5 QB GLU 54 - HB ILE 400 far 0 76 0 - 8.5-16.1 QB GLU 99 - HB ILE 400 far 0 100 0 - 8.8-19.7 QG PRO 126 - HB ILE 100 far 0 65 0 - 9.3-15.0 HG3 GLN 101 - HB ILE 400 far 0 96 0 - 9.8-23.0 Violated in 0 structures by 0.00 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 5.24 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 4.7-5.4 3477/2.9=86, 3475/2.9=80...(9) QG GLU 125 - HB ILE 100 far 0 97 0 - 7.0-12.6 QG GLU 99 - HB ILE 400 far 0 73 0 - 7.7-18.9 QB GLN 107 - HB ILE 100 far 0 92 0 - 8.4-11.4 Violated in 5 structures by 0.04 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.50 A increased from 5.37 A): 0 out of 2 assignments used, quality = 0.00: HB2 PRO 97 - HB ILE 100 far 12 99 13 - 5.7-6.9 HB2 PRO 97 - HB ILE 400 far 0 99 0 - 6.6-20.4 Violated in 20 structures by 0.99 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 3.2-4.0 3378=100, 2728/3.2=74...(24) QD ARG 103 - HB ILE 100 far 5 96 5 - 3.2-7.4 HD3 PRO 97 - HB ILE 400 far 0 100 0 - 8.5-17.8 QD ARG 124 - HB ILE 100 far 0 97 0 - 9.1-12.1 QD ARG 124 - HB ILE 400 far 0 97 0 - 9.2-24.4 Violated in 0 structures by 0.00 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 3.8-4.0 3.0/1136=98...(12) Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 5.15 A increased from 4.58 A): 2 out of 2 assignments used, quality = 0.99: QD ARG 103 + HA ILE 100 OK 97 97 100 100 1.6-5.3 2.5/3548=91, 2.5/3549=74...(12) HD3 PRO 97 + HA ILE 100 OK 78 87 90 100 5.1-5.6 3378/3.0=72, 2728/4.2=63...(12) Violated in 0 structures by 0.00 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 - 8.2-13.6 Violated in 20 structures by 7.06 A. Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 2.2-3.6 2.1/3464=71, ~3465=64...(20) QD1 LEU 96 - HB ILE 400 far 0 100 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 1.8-4.3 3465/2.1=97, 3472/3.2=80...(20) QD2 LEU 96 - HB ILE 400 far 0 100 0 - 8.3-13.3 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 2 assignments used, quality = 0.69: QD2 LEU 96 + QG2 ILE 100 OK 69 100 70 98 2.3-4.7 3472/3.0=47, 1743=36...(18) QD2 LEU 96 - QG2 ILE 400 far 0 100 0 - 6.7-11.4 Violated in 15 structures by 0.57 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 HG13 ILE 100 - HG12 ILE 400 far 0 99 0 - 9.6-18.3 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 8 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 98 100 100 98 3.1-3.2 3.2=70, 422/3.9=29...(19) 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 65 87 88 86 1.8-2.8 3.1/3468=21, 3.1/3469=18...(18) QD1 ILE 100 - HG12 ILE 400 far 0 78 0 - 6.4-13.8 QG2 ILE 100 - HG12 ILE 400 far 0 100 0 - 7.2-16.4 QD2 LEU 118 - HG12 ILE 400 far 0 95 0 - 8.7-21.7 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 9.1-11.1 HB3 LEU 96 - HG12 ILE 400 far 0 87 0 - 9.2-17.8 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 2 assignments used, quality = 1.00: QD1 LEU 96 + HG12 ILE 100 OK 100 100 100 100 2.9-4.9 3951/3953=73...(21) QD1 LEU 96 - HG12 ILE 400 far 0 100 0 - 9.0-15.6 Violated in 7 structures by 0.05 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 1.5-4.6 3472/2.1=99, 3465/3.2=91...(22) QD2 LEU 96 - HG12 ILE 400 far 0 100 0 - 6.6-13.1 Violated in 0 structures by 0.00 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.50 A increased from 5.19 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HG13 ILE 100 OK 100 100 100 100 4.2-6.0 3468/1.8=96, 3463/2.9=87...(17) QD1 LEU 96 - HG13 ILE 400 far 0 100 0 - 9.4-15.8 Violated in 8 structures by 0.15 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HG13 ILE 100 OK 97 100 98 100 3.0-5.9 3472/2.1=100...(17) QD2 LEU 96 - HG13 ILE 400 far 0 100 0 - 7.1-13.2 Violated in 6 structures by 0.07 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 1.6-3.6 3465/3.0=56...(27) QD2 LEU 96 - QD1 ILE 400 far 0 100 0 - 5.9-9.4 Violated in 2 structures by 0.02 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 3 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 - 5.7-7.9 HG12 ILE 100 - HG13 ILE 400 far 0 100 0 - 9.6-18.3 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 1 out of 13 assignments used, quality = 0.96: QB GLU 99 + HG13 ILE 100 OK 96 97 100 99 2.6-3.2 2.1/3475=56, 3453/233=51...(12) HB3 PRO 97 - HG13 ILE 100 far 4 81 5 - 4.2-5.9 HB2 GLN 101 - HG13 ILE 100 far 2 100 3 - 4.5-6.1 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 4.8-13.6 HB3 PRO 97 - HG13 ILE 400 far 0 81 0 - 5.2-17.0 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 5.4-8.0 HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 7.1-8.6 HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 7.4-18.3 QB GLU 99 - HG13 ILE 400 far 0 97 0 - 8.3-18.3 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 9.2-14.9 QG PRO 126 - HG13 ILE 400 far 0 96 0 - 9.5-25.7 HB2 GLN 101 - HG13 ILE 400 far 0 100 0 - 9.6-19.5 HB2 GLU 125 - HG13 ILE 400 far 0 100 0 - 9.7-25.3 Violated in 0 structures by 0.00 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 2.0-3.1 3477/1.8=87, 2.1/3474=87...(9) QG GLU 125 - HG13 ILE 100 far 0 89 0 - 6.0-13.1 QG GLU 99 - HG13 ILE 400 far 0 89 0 - 6.7-17.3 QG GLU 125 - HG13 ILE 400 far 0 89 0 - 7.8-23.6 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 4.31 A increased from 3.63 A): 3 out of 10 assignments used, quality = 1.00: HB2 GLN 101 + HG12 ILE 100 OK 94 99 100 94 3.4-4.6 1134/3493=56...(8) QB GLU 99 + HG12 ILE 100 OK 84 89 95 100 3.3-4.5 3474/1.8=85, 2.1/3477=78...(10) HB3 PRO 97 + HG12 ILE 100 OK 61 63 98 100 4.3-4.9 2.3/3386=76, 3.0/3375=62...(19) HB3 PRO 58 - HG12 ILE 100 far 7 96 8 - 4.3-6.5 HB3 PRO 97 - HG12 ILE 400 far 0 63 0 - 5.5-17.5 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 6.0-14.5 HG3 GLN 101 - HG12 ILE 100 far 0 97 0 - 6.1-7.4 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 6.6-17.9 QB GLU 99 - HG12 ILE 400 far 0 89 0 - 9.3-18.3 HB2 GLN 101 - HG12 ILE 400 far 0 99 0 - 9.7-19.6 Violated in 0 structures by 0.00 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 3.0-4.1 3475/1.8=65, ~3474=52...(10) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 6.8-13.8 QG GLU 99 - HG12 ILE 400 far 0 89 0 - 7.5-17.4 QG GLU 125 - HG12 ILE 400 far 0 89 0 - 9.3-23.5 Violated in 1 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 2.4-3.3 2728/2.1=97, 3378/2.9=79...(22) QD ARG 103 - HG13 ILE 100 far 5 96 5 - 4.4-8.1 QD ARG 124 - HG13 ILE 400 far 0 97 0 - 7.3-23.1 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 7.4-11.3 HD3 PRO 97 - HG13 ILE 400 far 0 100 0 - 8.8-16.5 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 5 assignments used, quality = 0.00: HD3 PRO 58 - HG13 ILE 400 far 2 63 3 - 5.0-17.7 HD3 PRO 58 - HG13 ILE 100 far 0 63 0 - 7.1-9.6 HA VAL 104 - HG13 ILE 100 far 0 97 0 - 8.8-9.7 HA3 GLY 94 - HG13 ILE 100 far 0 100 0 - 9.0-10.2 HA GLU 113 - HG13 ILE 400 far 0 97 0 - 9.2-22.0 Violated in 20 structures by 2.48 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 1 out of 12 assignments used, quality = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.1-3.7 3375=98, 2.3/3386=83...(24) HA GLU 54 - HG12 ILE 100 far 10 78 13 - 4.1-7.2 HD3 PRO 98 - HG12 ILE 100 far 5 68 8 - 5.0-5.8 HD3 PRO 58 - HG12 ILE 400 far 5 99 5 - 3.9-17.0 HD3 PRO 98 - HG12 ILE 400 far 0 68 0 - 5.8-20.0 HA GLU 54 - HG12 ILE 400 far 0 78 0 - 6.1-15.3 HD3 PRO 58 - HG12 ILE 100 far 0 99 0 - 6.5-8.7 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 7.3-8.6 HD2 PRO 97 - HG12 ILE 400 far 0 98 0 - 7.4-15.5 HA GLU 113 - HG12 ILE 400 far 0 97 0 - 7.7-21.2 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 8.3-9.4 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 9.7-16.3 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 3.6-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 5.48 A increased from 4.62 A): 1 out of 13 assignments used, quality = 0.98: HD2 PRO 97 + HB ILE 100 OK 98 98 100 100 4.9-5.7 1.8/3378=99, 3375/2.9=87...(22) HA GLU 54 - HB ILE 100 far 8 78 10 - 4.8-8.9 HD3 PRO 58 - HB ILE 100 far 2 99 3 - 5.1-8.2 HD3 PRO 58 - HB ILE 400 far 2 99 3 - 5.8-17.5 HD3 PRO 98 - HB ILE 400 far 2 68 3 - 5.5-21.4 HA VAL 104 - HB ILE 100 far 0 96 0 - 6.3-7.2 HD3 PRO 98 - HB ILE 100 far 0 68 0 - 7.2-8.0 HD2 PRO 97 - HB ILE 400 far 0 98 0 - 7.2-16.8 HA3 GLY 94 - HB ILE 100 far 0 81 0 - 7.8-9.0 HA GLU 54 - HB ILE 400 far 0 78 0 - 8.0-16.1 HA GLU 113 - HB ILE 400 far 0 97 0 - 9.0-20.6 HA3 GLY 94 - HB ILE 400 far 0 81 0 - 9.2-20.3 HD2 PRO 126 - HB ILE 100 far 0 95 0 - 9.5-15.2 Violated in 1 structures by 0.02 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 5.16 A increased from 4.58 A): 1 out of 8 assignments used, quality = 0.87: HA ARG 123 + QD1 ILE 100 OK 87 89 100 98 3.2-5.2 4.2/2729=72, 4021=50...(10) HB THR 56 - QD1 ILE 100 far 2 85 3 - 5.2-8.7 HB THR 56 - QD1 ILE 400 lone 1 85 33 3 3.5-10.6 ~2110=2 HA LEU 122 - QD1 ILE 100 far 0 100 0 - 6.5-8.2 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 7.0-11.1 HA ALA 61 - QD1 ILE 400 far 0 99 0 - 7.7-12.0 HA ARG 123 - QD1 ILE 400 far 0 89 0 - 8.6-15.7 HA LEU 122 - QD1 ILE 400 far 0 100 0 - 9.3-18.9 Violated in 1 structures by 0.02 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD1 ILE 100 OK 100 100 100 100 1.6-3.3 237=65, 240/3472=58...(12) QE TYR 52 - QD1 ILE 400 far 2 100 3 - 4.1-7.6 Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.80 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QD1 ILE 100 OK 98 98 100 100 2.9-5.0 2.2/3485=90, 252/3472=80...(9) QD TYR 52 - QD1 ILE 400 far 15 98 15 - 4.8-6.9 Violated in 2 structures by 0.02 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 5.50 A increased from 4.92 A): 1 out of 7 assignments used, quality = 0.85: H LEU 96 + QD1 ILE 100 OK 85 95 90 100 4.1-5.6 1189/3472=85...(5) HE22 GLN 59 - QD1 ILE 400 far 10 99 10 - 2.7-14.9 HE22 GLN 59 - QD1 ILE 100 far 5 99 5 - 5.6-9.3 QD PHE 92 - QD1 ILE 100 far 2 100 3 - 6.0-7.9 H LEU 96 - QD1 ILE 400 far 2 95 3 - 6.0-12.0 QD PHE 92 - QD1 ILE 400 far 0 100 0 - 8.1-12.0 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 8.3-11.2 Violated in 2 structures by 0.01 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 3.3-3.5 233/2.1=80, 3492/2.1=72...(20) H ARG 103 - QD1 ILE 100 far 0 98 0 - 6.2-6.7 H ILE 100 - QD1 ILE 400 far 0 100 0 - 6.3-15.2 H ARG 103 - QD1 ILE 400 far 0 98 0 - 9.3-18.3 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 7 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 3.5-4.4 1136/3.2=80, 454/3488=72...(10) H GLN 59 - QD1 ILE 400 far 5 100 5 - 4.6-13.3 H GLN 59 - QD1 ILE 100 far 0 100 0 - 5.4-7.7 H GLN 101 - QD1 ILE 400 far 0 99 0 - 6.5-15.2 H ALA 116 - QD1 ILE 400 far 0 89 0 - 7.4-16.5 H ALA 116 - QD1 ILE 100 far 0 89 0 - 8.1-9.6 H GLY 127 - QD1 ILE 100 far 0 100 0 - 9.0-14.1 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 3 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 1.6-2.2 233=96, 3492/1.8=78...(17) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.7-6.4 H ILE 100 - HG13 ILE 400 far 0 96 0 - 9.3-19.9 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 6 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 2.8-4.0 1136/2.9=92, 454/233=87...(9) H GLN 59 - HG13 ILE 400 far 0 99 0 - 7.0-18.3 H GLN 59 - HG13 ILE 100 far 0 99 0 - 8.8-11.1 H GLY 127 - HG13 ILE 100 far 0 99 0 - 9.3-16.6 H ALA 116 - HG13 ILE 400 far 0 97 0 - 9.3-22.3 H GLN 101 - HG13 ILE 400 far 0 100 0 - 9.7-20.0 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 3 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 1.8-2.2 233/1.8=77, 237=70...(21) H ARG 103 - HG12 ILE 100 far 0 89 0 - 5.5-6.2 H ILE 100 - HG12 ILE 400 far 0 96 0 - 9.9-19.8 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 6 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 2.0-3.1 1136/2.9=79, 231/3492=73...(12) H GLN 59 - HG12 ILE 400 far 0 81 0 - 5.5-17.5 H ALA 116 - HG12 ILE 400 far 0 100 0 - 8.1-21.7 H GLN 59 - HG12 ILE 100 far 0 81 0 - 8.3-10.0 H ALA 116 - HG12 ILE 100 far 0 100 0 - 9.4-12.0 H GLY 127 - HG12 ILE 100 far 0 81 0 - 10.0-18.0 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 6 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.8-3.2 1136=99, 231/3495=62...(11) H GLN 59 - HB ILE 400 far 0 93 0 - 7.0-17.6 H GLN 59 - HB ILE 100 far 0 93 0 - 7.0-9.4 H ALA 116 - HB ILE 100 far 0 100 0 - 7.6-10.0 H GLN 101 - HB ILE 400 far 0 99 0 - 9.3-21.1 H ALA 116 - HB ILE 400 far 0 100 0 - 10.0-21.3 Violated in 0 structures by 0.00 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 3.1-3.5 3.9=80, 454/1136=63...(21) H ARG 103 - HB ILE 100 far 0 98 0 - 4.8-5.4 H ILE 100 - HB ILE 400 far 0 100 0 - 9.5-21.1 Violated in 0 structures by 0.00 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 92 98 100 94 3.2-3.9 238=36, 3.8/3455=33...(8) 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 = 0.65: H ALA 102 + HA ILE 100 OK 65 81 100 81 4.1-5.1 4.7/474=68, 230/3496=39 H GLY 106 - HA ILE 100 far 0 99 0 - 7.7-8.4 Violated in 2 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 5 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.5-3.6 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 8.7-15.6 H GLN 59 - HA ILE 100 far 0 93 0 - 8.9-12.2 H ALA 116 - HA ILE 100 far 0 100 0 - 9.0-12.0 H GLN 59 - HA ILE 400 far 0 93 0 - 9.4-20.4 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 2 assignments used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 1.9-2.7 3331=100, 3591/3501=60...(33) QD1 LEU 96 - HA GLN 401 far 0 100 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 1 out of 9 assignments used, quality = 0.94: QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.7-2.0 3597=50, 3591/3331=44...(16) QD1 LEU 122 - HA GLN 101 far 0 90 0 - 4.3-6.3 QG2 ILE 100 - HA GLN 101 far 0 92 0 - 4.7-5.3 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 4.7-5.6 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 5.5-8.3 QG2 ILE 100 - HA GLN 401 far 0 92 0 - 8.0-18.1 QD1 ILE 100 - HA GLN 401 far 0 100 0 - 8.4-15.7 QQG VAL 104 - HA GLN 401 far 0 95 0 - 9.8-18.2 QG1 VAL 88 - HA GLN 101 far 0 78 0 - 9.9-11.6 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 2 assignments used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 3.0-4.9 2.1/3331=99, 1752=96...(26) QD2 LEU 96 - HA GLN 401 far 0 97 0 - 7.9-14.7 Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.93: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 1.9-4.0 3.1/4096=57, 4092/1.8=57...(24) QD1 LEU 96 - QG GLN 105 far 9 61 15 - 4.3-6.4 QD1 LEU 96 - HG2 GLN 401 far 0 93 0 - 7.1-17.1 QD1 LEU 96 - QG GLN 405 far 0 61 0 - 9.2-19.1 Violated in 1 structures by 0.00 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 2 out of 25 assignments used, quality = 0.89: QQG VAL 104 + HG2 GLN 101 OK 85 94 93 97 2.7-4.2 3596=52, 4093/1.8=48...(11) QQG VAL 104 + QG GLN 105 OK 30 62 55 88 2.0-4.1 3600/2.1=41...(9) QD1 LEU 122 - QG GLN 105 far 0 58 0 - 5.2-7.5 QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 5.9-7.0 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 6.1-8.9 QG2 ILE 100 - HG2 GLN 401 far 0 92 0 - 6.3-17.8 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 6.5-9.7 QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 6.5-7.4 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 6.6-9.0 QD1 ILE 100 - HG2 GLN 401 far 0 100 0 - 7.1-15.7 QQG VAL 104 - HG2 GLN 401 far 0 94 0 - 7.1-18.2 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 7.1-9.6 QD1 LEU 122 - QG GLN 405 far 0 58 0 - 7.1-23.5 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 7.5-11.2 QG2 ILE 100 - QG GLN 405 far 0 60 0 - 7.6-19.9 QD1 LEU 122 - HG2 GLN 401 far 0 90 0 - 7.6-22.1 QQG VAL 104 - QG GLN 405 far 0 62 0 - 7.8-19.6 QD2 LEU 122 - QG GLN 405 far 0 57 0 - 7.9-24.2 QG1 VAL 88 - HG2 GLN 401 far 0 78 0 - 8.2-17.4 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 8.5-10.9 QD2 LEU 86 - QG GLN 105 far 0 70 0 - 8.5-11.0 QD1 ILE 100 - QG GLN 405 far 0 70 0 - 9.1-18.0 QG1 VAL 88 - QG GLN 405 far 0 48 0 - 9.3-18.4 QD2 LEU 122 - HG2 GLN 401 far 0 89 0 - 9.6-23.2 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 9.7-11.3 Violated in 1 structures by 0.01 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.50 A increased from 5.36 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 96 + HG2 GLN 101 OK 100 100 100 100 3.4-5.7 2.1/3503=99, 3.1/4096=90...(19) QD2 LEU 96 - HG2 GLN 401 far 2 100 3 - 5.8-14.7 QD2 LEU 96 - QG GLN 105 far 0 70 0 - 6.5-8.6 QD2 LEU 96 - QG GLN 405 far 0 70 0 - 8.5-17.0 Violated in 8 structures by 0.03 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 1.9-3.5 3331/3.0=80, 3513/1.8=76...(30) QD1 LEU 96 - HB2 GLN 401 far 0 100 0 - 7.7-16.6 QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 8.0-13.5 QD1 LEU 96 - HB2 GLU 425 far 0 84 0 - 9.6-21.8 Violated in 0 structures by 0.00 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.90: QD2 LEU 96 + HB2 GLN 101 OK 90 90 100 100 1.9-5.0 2.1/3506=94, 4064/1.8=82...(30) QD2 LEU 96 - HB2 GLN 401 far 2 90 3 - 5.8-14.1 QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 7.4-13.5 Violated in 0 structures by 0.00 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 104 - HA GLN 101 far 0 92 0 - 3.9-4.6 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 4.0-6.2 HG LEU 118 - HA GLN 101 far 0 90 0 - 5.8-9.0 QB ARG 123 - HA GLN 101 far 0 76 0 - 6.7-10.3 HG LEU 122 - HA GLN 101 far 0 90 0 - 6.8-9.0 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 8.2-15.3 QB ARG 123 - HA GLN 401 far 0 76 0 - 9.4-18.8 HB3 GLU 125 - HA GLN 401 far 0 92 0 - 9.6-26.5 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 5 assignments used, quality = 0.99: HB2 LEU 96 + HA GLN 101 OK 99 99 100 100 2.1-3.1 3.1/3331=62, 3339=54...(29) QB ALA 117 - HA GLN 401 far 5 90 5 - 4.2-21.0 QB ALA 117 - HA GLN 101 far 0 90 0 - 8.2-10.3 QG ARG 108 - HA GLN 101 far 0 97 0 - 8.9-13.0 QB ALA 63 - HA GLN 401 far 0 97 0 - 9.2-13.5 Violated in 0 structures by 0.00 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; 3.14 A increased from 2.96 A): 1 out of 12 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.2-3.0 3.0=100 QG GLN 105 - HB3 GLN 101 far 0 60 0 - 4.0-5.6 HB2 PRO 98 - HB3 GLU 425 far 0 38 0 - 4.6-26.3 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 4.9-18.8 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 5.4-5.9 QG GLN 105 - HB3 GLU 425 far 0 36 0 - 6.0-26.5 HB2 PRO 58 - HB3 GLN 401 far 0 78 0 - 7.0-20.8 HG3 GLU 60 - HB3 GLU 425 far 0 58 0 - 7.3-24.7 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 8.0-10.1 HG2 GLU 114 - HB3 GLN 401 far 0 85 0 - 8.8-28.8 QG GLN 105 - HB3 GLU 125 far 0 36 0 - 8.8-17.5 HG2 GLN 101 - HB3 GLU 425 far 0 72 0 - 8.9-26.0 Violated in 0 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 4.25 A increased from 3.58 A): 1 out of 27 assignments used, quality = 0.71: QQG VAL 104 + HB3 GLN 101 OK 71 71 100 100 3.6-4.3 3501/3.0=70, 4093/3.0=64...(14) HB3 LEU 96 - HB3 GLN 101 poor 15 76 20 - 3.1-5.7 QD2 LEU 122 - HB3 GLU 125 poor 7 36 20 - 2.4-8.3 QG2 ILE 100 - HB3 GLU 125 far 4 72 5 - 4.0-8.3 QD1 LEU 122 - HB3 GLU 125 far 1 38 3 - 4.5-9.9 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 5.4-6.5 QG2 ILE 100 - HB3 GLN 401 far 0 100 0 - 5.7-18.4 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 5.8-9.9 QD2 LEU 118 - HB3 GLN 401 far 0 87 0 - 5.9-23.4 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 6.1-6.4 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 6.3-8.1 QD1 ILE 100 - HB3 GLN 401 far 0 89 0 - 6.4-16.1 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.9-9.9 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 7.2-11.7 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 7.2-13.0 HB3 LEU 96 - HB3 GLU 125 far 0 48 0 - 7.7-14.3 QQG VAL 104 - HB3 GLN 401 far 0 71 0 - 7.7-19.1 QD1 LEU 122 - HB3 GLN 401 far 0 63 0 - 7.9-22.9 QQG VAL 104 - HB3 GLU 425 far 0 44 0 - 8.2-21.5 QD1 ILE 100 - HB3 GLU 425 far 0 58 0 - 8.4-19.0 QG2 ILE 100 - HB3 GLU 425 far 0 72 0 - 8.9-21.7 HB3 LEU 96 - HB3 GLN 401 far 0 76 0 - 9.0-21.1 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 9.0-11.2 QD1 LEU 122 - HB3 GLU 425 far 0 38 0 - 9.1-26.1 QD2 LEU 122 - HB3 GLN 401 far 0 60 0 - 9.6-23.6 QD2 LEU 122 - HB3 GLU 425 far 0 36 0 - 9.9-27.8 QG1 VAL 88 - HB3 GLN 401 far 0 97 0 - 10.0-19.5 Violated in 2 structures by 0.00 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 3.2-4.8 3331/3.0=81, 4062/1.8=81...(27) QD1 LEU 96 - HB3 GLN 401 far 0 99 0 - 7.8-18.0 QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 8.2-12.5 Violated in 2 structures by 0.01 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.53: QD2 LEU 96 + HB3 GLN 101 OK 53 85 63 100 3.0-6.4 2.1/3513=93, 4060/1.8=84...(25) QD2 LEU 96 - HB3 GLN 401 far 0 85 0 - 6.2-15.5 QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 7.1-12.5 Violated in 20 structures by 0.60 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 3.0-3.0 3.0=100 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 8.2-15.3 HA GLN 101 - HB3 GLU 425 far 0 71 0 - 9.6-26.5 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 4.02 A increased from 3.78 A): 2 out of 26 assignments used, quality = 0.93: HB3 LEU 96 + HB2 GLN 101 OK 76 76 100 100 1.4-4.2 3.1/3506=48, ~3509=39...(31) QQG VAL 104 + HB2 GLN 101 OK 71 71 100 100 3.3-4.1 3512/1.8=70, 3501/3.0=64...(14) QD1 ILE 100 - HB2 GLN 101 far 9 89 10 - 4.4-5.5 QD2 LEU 122 - HB2 GLU 125 far 3 44 8 - 2.9-8.4 QD1 LEU 122 - HB2 GLU 125 far 1 46 3 - 4.6-10.3 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 4.8-9.2 QG2 ILE 100 - HB2 GLN 101 far 0 100 0 - 5.4-5.8 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 6.0-11.2 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 6.0-7.8 QG2 ILE 100 - HB2 GLN 401 far 0 100 0 - 6.1-17.1 QD1 ILE 100 - HB2 GLN 401 far 0 89 0 - 6.4-14.8 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 6.7-12.2 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 6.8-9.9 QD2 LEU 118 - HB2 GLN 401 far 0 87 0 - 7.2-21.9 QQG VAL 104 - HB2 GLU 425 far 0 53 0 - 7.6-22.3 QD1 LEU 122 - HB2 GLU 425 far 0 46 0 - 7.8-26.7 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 7.8-14.4 QQG VAL 104 - HB2 GLN 401 far 0 71 0 - 8.2-17.8 HB3 LEU 96 - HB2 GLU 125 far 0 57 0 - 8.3-15.2 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 8.5-10.9 QD1 LEU 122 - HB2 GLN 401 far 0 63 0 - 8.7-21.5 HB3 LEU 96 - HB2 GLN 401 far 0 76 0 - 8.8-19.4 QG1 VAL 88 - HB2 GLN 401 far 0 97 0 - 9.6-18.2 QG1 VAL 88 - HB2 GLN 101 far 0 97 0 - 9.8-12.0 QG2 ILE 100 - HB2 GLU 425 far 0 84 0 - 9.8-22.8 QD1 ILE 100 - HB2 GLU 425 far 0 69 0 - 9.8-20.1 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 5 100 5 - 5.1-6.6 HA PRO 97 - QG GLN 105 far 0 71 0 - 7.8-9.7 Violated in 20 structures by 1.85 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 2 out of 7 assignments used, quality = 0.89: H LEU 96 + HA GLN 101 OK 85 97 88 100 4.3-5.3 462=96, 1188/3331=82...(13) QD PHE 92 + HA GLN 101 OK 30 99 33 94 5.7-6.8 148/3331=83, 153/1752=52 HE22 GLN 59 - HA GLN 401 far 2 97 3 - 5.4-20.1 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 6.9-8.3 HE22 GLN 59 - HA GLN 101 far 0 97 0 - 7.5-13.6 H LEU 96 - HA GLN 401 far 0 97 0 - 9.2-19.1 QD PHE 92 - HA GLN 401 far 0 99 0 - 9.8-16.6 Violated in 0 structures by 0.00 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 3.7-4.0 244=97, 230/3.6=75...(9) H ILE 100 + HA GLN 101 OK 84 99 85 99 4.6-5.0 231/3.0=88, 3532/3.0=58...(9) 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 7 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 1.8-4.0 475=100, 1197/3.0=88...(16) HE21 GLN 59 - HA GLN 401 far 2 99 3 - 5.3-21.2 H ALA 95 - HA GLN 101 far 2 97 3 - 5.5-6.9 H LEU 122 - HA GLN 101 far 0 81 0 - 7.7-9.7 HE21 GLN 59 - HA GLN 101 far 0 99 0 - 7.9-13.0 H GLY 57 - HA GLN 401 far 0 99 0 - 9.6-15.4 H LEU 122 - HA GLN 401 far 0 81 0 - 9.8-24.6 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 5 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.8 3.0=100 H ALA 116 - HA GLN 101 far 0 100 0 - 6.3-9.9 H GLN 59 - HA GLN 401 far 0 93 0 - 7.9-18.4 H GLN 59 - HA GLN 101 far 0 93 0 - 8.3-10.7 H ALA 116 - HA GLN 401 far 0 100 0 - 8.4-22.2 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 - 6.2-6.9 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 4 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.0-3.5 738=82, 2.8/3501=78...(9) H GLY 121 - HA GLN 401 far 0 90 0 - 7.9-24.6 H ARG 124 - HA GLN 101 far 0 83 0 - 8.4-12.6 H GLY 121 - HA GLN 101 far 0 90 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.88 A increased from 4.59 A): 2 out of 6 assignments used, quality = 1.00: H ILE 100 + HB3 GLN 101 OK 99 100 100 99 4.2-4.8 231/3531=86, 3532/1.8=86...(6) H ARG 103 + HB3 GLN 101 OK 98 99 100 99 4.4-4.8 230/1214=83, 244/3.0=79...(5) H ILE 100 - HB3 GLU 125 far 7 72 10 - 4.9-13.5 H ARG 103 - HB3 GLU 125 far 5 70 8 - 5.2-14.0 H ARG 103 - HB3 GLU 425 far 0 70 0 - 7.7-29.2 H ILE 100 - HB3 GLU 425 far 0 72 0 - 9.0-25.1 Violated in 0 structures by 0.00 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.0-2.5 1214=97, 3533/1.8=79...(10) H ALA 102 - HB3 GLU 125 far 0 71 0 - 5.7-15.9 H ALA 102 - HB3 GLU 425 far 0 71 0 - 6.3-27.4 H GLY 106 - HB3 GLN 101 far 0 83 0 - 6.8-8.2 H GLY 106 - HB3 GLU 425 far 0 53 0 - 8.6-33.0 H GLY 106 - HB3 GLU 125 far 0 53 0 - 9.0-16.7 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 8 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.5-2.9 1134/1.8=85, 4.0=83...(15) H GLY 127 - HB3 GLU 125 far 0 51 0 - 4.4-8.2 H ALA 116 - HB3 GLN 401 far 0 100 0 - 6.1-23.8 H GLY 127 - HB3 GLU 425 far 0 51 0 - 6.2-36.6 H GLN 101 - HB3 GLU 125 far 0 63 0 - 6.4-14.4 H GLN 59 - HB3 GLN 401 far 0 81 0 - 7.8-19.4 H GLN 101 - HB3 GLU 425 far 0 63 0 - 8.6-25.2 H ALA 116 - HB3 GLN 101 far 0 100 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.58 A increased from 4.07 A): 1 out of 6 assignments used, quality = 0.99: H ILE 100 + HB2 GLN 101 OK 99 100 100 99 4.2-4.6 454/1134=89, 3529/1.8=36...(10) H ILE 100 - HB2 GLU 125 far 2 84 3 - 4.4-15.2 H ARG 103 - HB2 GLU 125 far 2 82 3 - 4.9-15.4 H ARG 103 - HB2 GLN 101 far 0 99 0 - 5.2-5.4 H ARG 103 - HB2 GLU 425 far 0 82 0 - 6.4-30.4 H ILE 100 - HB2 GLU 425 far 0 84 0 - 8.2-26.3 Violated in 2 structures by 0.00 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 8 assignments used, quality = 0.95: H ALA 102 + HB2 GLN 101 OK 95 96 100 100 3.4-3.8 1214/1.8=86, 4.4=75...(9) H ALA 102 - HB2 GLU 425 far 0 77 0 - 5.5-28.5 H ALA 102 - HB2 GLU 125 far 0 77 0 - 6.1-17.4 H GLY 106 - HB2 GLU 425 far 0 49 0 - 7.5-34.2 H GLY 106 - HB2 GLN 101 far 0 65 0 - 7.8-8.9 H LEU 62 - HB2 GLN 101 far 0 68 0 - 8.9-12.4 H GLY 106 - HB2 GLU 125 far 0 49 0 - 8.9-17.4 H LEU 62 - HB2 GLN 401 far 0 68 0 - 9.2-16.7 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 11 assignments used, quality = 0.00: H GLY 128 - HB2 GLU 125 far 4 83 5 - 2.7-8.4 H GLY 121 - HB2 GLU 125 far 0 62 0 - 4.9-12.7 H VAL 104 - HB2 GLN 101 far 0 81 0 - 5.3-5.8 H GLY 128 - HB2 GLU 425 far 0 83 0 - 6.3-37.7 H GLY 121 - HB2 GLN 401 far 0 81 0 - 6.7-23.5 H VAL 104 - HB2 GLU 125 far 0 62 0 - 7.3-14.6 H ALA 115 - HB2 GLN 401 far 0 100 0 - 7.9-23.8 H VAL 104 - HB2 GLU 425 far 0 62 0 - 8.3-30.7 H ALA 115 - HB2 GLN 101 far 0 100 0 - 8.9-12.9 H GLY 121 - HB2 GLU 425 far 0 62 0 - 9.2-31.0 H GLY 128 - HB2 GLN 101 far 0 100 0 - 9.6-22.9 Violated in 20 structures by 1.22 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 9 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.2-2.6 1134=78, 1135/1.8=66...(20) H GLY 127 - HB2 GLU 125 far 4 44 10 - 2.8-7.2 H GLY 127 - HB2 GLU 425 far 0 44 0 - 5.3-37.7 H GLN 101 - HB2 GLU 125 far 0 59 0 - 6.1-15.7 H ALA 116 - HB2 GLN 401 far 0 95 0 - 6.2-22.1 H GLN 59 - HB2 GLN 401 far 0 60 0 - 6.3-17.7 H ALA 116 - HB2 GLN 101 far 0 95 0 - 7.5-11.5 H GLN 101 - HB2 GLU 425 far 0 59 0 - 7.9-26.5 H GLN 59 - HB2 GLN 101 far 0 60 0 - 9.0-11.3 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 2.8-2.9 3.0=100 H ILE 100 - HA ARG 103 far 0 100 0 - 6.9-7.6 QE PHE 47 - HA LEU 86 far 0 63 0 - 7.2-7.8 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 7.9-9.0 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 - 6.0-12.4 H ALA 115 - HA LEU 86 far 0 38 0 - 9.0-10.3 H GLY 121 - HA ARG 103 far 0 99 0 - 9.1-11.1 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 12 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 98 - HB2 ARG 424 far 0 31 0 - 4.8-25.0 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 5.3-8.7 HA GLU 67 - QB ARG 346 far 0 29 0 - 6.8-25.8 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 7.2-9.6 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 7.3-14.9 HA GLU 67 - QB ARG 46 far 0 29 0 - 7.7-10.9 HA2 GLY 57 - QB ARG 346 far 0 35 0 - 7.9-18.3 HA2 GLY 57 - HB2 ARG 124 far 0 25 0 - 8.6-16.9 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 9.1-12.6 HA3 GLY 39 - QB ARG 46 far 0 30 0 - 9.6-10.9 HA ARG 103 - HB2 ARG 424 far 0 46 0 - 9.8-31.5 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 96 1.8-3.4 3556/1.8=35, 4007/3.4=32...(24) QD2 LEU 122 + HB2 ARG 103 OK 60 83 78 93 1.9-4.6 4008/3.4=35, 3556/1.8=31...(20) QQG VAL 104 + HB2 ARG 103 OK 53 90 78 76 2.9-5.2 2.8/3569=42, ~3567=21...(7) QG2 ILE 100 + HB2 ARG 103 OK 33 96 60 57 3.0-4.9 3.2/3455=18, ~3548=15...(9) QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 5.1-8.6 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 5.7-7.3 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 9 assignments used, quality = 0.99: HA ARG 103 + HG3 ARG 103 OK 99 100 100 99 2.4-3.7 3.9=68, 3552/2.5=52...(17) HA2 GLY 57 - HG3 ARG 123 far 0 64 0 - 4.4-11.7 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 5.0-9.8 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 5.1-10.0 HA PRO 98 - HG3 ARG 423 far 0 76 0 - 6.0-21.9 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 6.9-17.4 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 6.9-10.8 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 8.4-12.4 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 9.5-13.6 Violated in 2 structures by 0.01 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.92 A increased from 3.48 A): 2 out of 12 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 2.9-4.0 3.9=100 HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.5-3.8 4.3=77, 827/2.1=68...(11) HA2 GLY 57 - HG2 ARG 123 far 0 62 0 - 4.8-12.1 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 5.1-9.0 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 5.3-9.9 HA PRO 98 - HG2 ARG 423 far 0 74 0 - 5.6-23.0 HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 7.2-18.1 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.5-9.8 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 8.7-12.1 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 8.9-14.0 HA2 GLY 57 - HG2 ARG 103 far 0 68 0 - 9.4-15.8 HA PRO 98 - HG2 ARG 403 far 0 81 0 - 9.5-28.1 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.56 A increased from 3.16 A): 2 out of 12 assignments used, quality = 0.85: QD1 LEU 122 + QD ARG 103 OK 64 65 100 98 1.6-4.0 2.1/4008=66, 4007=47...(23) QD2 LEU 122 + QD ARG 103 OK 59 63 98 97 1.8-3.7 4008=60, 2.1/4007=58...(19) QG2 ILE 100 - QD ARG 103 far 10 100 10 - 1.8-6.0 QQG VAL 104 - QD ARG 103 far 4 73 5 - 3.0-5.5 QD2 LEU 118 - QD ARG 103 far 2 85 3 - 3.9-8.7 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 4.3-7.7 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 5.5-9.6 QG1 VAL 88 - QD ARG 346 far 0 92 0 - 7.7-19.0 QD2 LEU 118 - QD ARG 403 far 0 85 0 - 8.3-24.2 QG2 VAL 77 - QD ARG 346 far 0 93 0 - 9.1-28.8 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 13 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 123 far 4 52 8 - 3.6-8.7 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 4.6-9.7 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 5.1-9.6 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 6.2-12.5 HA LEU 73 - HG LEU 86 far 0 53 0 - 6.6-10.5 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.2-9.8 HD2 ARG 108 - HG LEU 86 far 0 47 0 - 7.7-16.6 HB2 PHE 50 - HG2 ARG 423 far 0 94 0 - 8.0-21.5 QD ARG 124 - HG2 ARG 403 far 0 57 0 - 9.1-28.2 HD2 ARG 70 - HG LEU 86 far 0 42 0 - 9.3-15.7 HD3 PRO 97 - HG2 ARG 423 far 0 86 0 - 9.3-18.0 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 9.6-13.5 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 10 assignments used, quality = 0.87: HA ILE 100 + HG2 ARG 103 OK 87 97 98 92 2.1-4.4 3549/1.8=53, 3455/3.0=41...(12) QA GLY 121 - HG2 ARG 123 far 12 67 18 - 4.0-6.4 HA ILE 100 - HG2 ARG 123 far 2 92 3 - 3.5-7.7 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 5.9-8.7 HB3 SER 79 - HG LEU 386 far 0 65 0 - 6.5-25.5 QA GLY 121 - HG2 ARG 403 far 0 73 0 - 8.1-26.9 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 8.1-9.9 HB3 SER 111 - HG LEU 86 far 0 63 0 - 9.1-10.8 HB3 SER 79 - HG LEU 86 far 0 65 0 - 9.1-11.5 QA GLY 121 - HG2 ARG 423 far 0 67 0 - 10.0-24.0 Violated in 3 structures by 0.06 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.94: HA ILE 100 + HG3 ARG 103 OK 94 100 98 97 2.1-4.8 3548/1.8=83, 3455/3.0=49...(9) HA ILE 100 - HG3 ARG 123 poor 19 98 33 59 3.9-7.8 ~4039=20, 3455/2.5=17...(6) HA PRO 112 - HG3 ARG 103 far 0 63 0 - 9.5-16.3 Violated in 3 structures by 0.06 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 11 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 123 far 3 54 5 - 3.0-8.3 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 3.9-9.4 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 5.7-9.0 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 7.1-9.4 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 7.2-13.3 QD ARG 124 - HG3 ARG 403 far 0 57 0 - 8.8-27.9 HB2 PHE 50 - HG3 ARG 423 far 0 96 0 - 8.9-22.1 QD ARG 124 - HG3 ARG 423 far 0 54 0 - 9.2-25.6 HD2 ARG 108 - HG3 ARG 103 far 0 83 0 - 9.4-16.9 HD3 PRO 97 - HG3 ARG 423 far 0 88 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.63 A increased from 3.42 A): 2 out of 9 assignments used, quality = 0.65: HA ARG 46 + QD ARG 46 OK 56 61 100 92 2.8-3.7 4.4=55, 2.9/661=51...(5) HA ILE 100 + QD ARG 103 OK 21 100 23 95 1.6-5.3 3548/2.5=57, 3549/2.5=42...(12) HD2 PRO 75 - QD ARG 346 far 0 95 0 - 6.6-30.7 HA PRO 112 - QD ARG 103 far 0 63 0 - 8.0-15.4 HA GLN 71 - QD ARG 46 far 0 55 0 - 8.2-11.2 HB3 SER 79 - QD ARG 346 far 0 92 0 - 8.4-29.3 HB3 SER 111 - QD ARG 346 far 0 88 0 - 9.5-22.1 HA GLN 71 - QD ARG 346 far 0 55 0 - 9.7-32.6 HA PHE 92 - QD ARG 46 far 0 87 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.99: HA ARG 103 + QD ARG 103 OK 99 99 100 100 1.9-4.3 445=85, 3544/2.5=67...(15) HA GLU 99 - QD ARG 103 far 8 76 10 - 3.3-7.6 HA LEU 118 - QD ARG 103 far 2 87 3 - 3.9-8.8 HA PRO 98 - QD ARG 103 far 0 95 0 - 5.1-9.3 HA GLU 76 - QD ARG 346 far 0 80 0 - 8.2-33.0 HA LEU 118 - QD ARG 403 far 0 87 0 - 9.7-28.6 Violated in 1 structures by 0.03 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 4.10 A increased from 3.28 A): 6 out of 19 assignments used, quality = 0.99: QG2 ILE 100 + HG3 ARG 123 OK 85 98 95 92 1.7-4.7 4039/2.5=42, ~2729=34...(12) QD1 LEU 122 + HG3 ARG 103 OK 65 65 100 99 1.8-4.4 ~4008=46, 4007/2.5=45...(20) QD1 ILE 100 + HG3 ARG 123 OK 59 86 75 92 2.5-5.3 2729/2.5=65, 3484/4.0=33...(8) QD2 LEU 122 + HG3 ARG 103 OK 49 63 80 98 2.0-5.5 4008/2.5=48, ~4007=42...(17) QG2 ILE 100 + HG3 ARG 103 OK 39 100 45 88 3.6-5.1 422/3549=48, ~3548=40...(9) QQG VAL 104 + HG3 ARG 103 OK 22 73 33 90 3.3-5.7 4.9/3544=44, ~3569=30...(7) QD2 LEU 122 - HG3 ARG 123 far 7 59 13 - 2.1-8.2 QD1 LEU 122 - HG3 ARG 123 far 2 61 3 - 4.3-7.9 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 5.5-9.0 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 5.5-9.7 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 5.7-7.4 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 5.8-9.2 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.9-9.2 QD1 ILE 100 - HG3 ARG 423 far 0 86 0 - 7.4-14.1 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 7.9-11.3 QG2 ILE 100 - HG3 ARG 423 far 0 98 0 - 8.8-16.9 QD2 LEU 118 - HG3 ARG 403 far 0 85 0 - 9.4-26.2 QQG VAL 104 - HG3 ARG 423 far 0 69 0 - 9.5-16.3 QG2 ILE 100 - HG3 ARG 403 far 0 100 0 - 9.7-21.3 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 5 out of 19 assignments used, quality = 0.97: QD1 LEU 122 + HG2 ARG 103 OK 68 96 78 92 1.8-4.0 4007/2.5=37, ~4008=24...(18) QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 103 OK 57 95 68 89 1.8-4.7 4008/2.5=42, ~4007=22...(17) QG2 ILE 100 + HG2 ARG 123 OK 35 78 58 77 1.8-4.9 4039/2.5=25, 625=20...(13) QD1 ILE 100 + HG2 ARG 123 OK 20 97 28 77 2.2-6.0 2729/2.5=41, 3484/4.0=18...(9) QG2 ILE 100 - HG2 ARG 103 poor 16 85 30 61 3.3-5.2 425/3548=35, ~3549=16...(8) QD2 LEU 122 - HG2 ARG 123 far 2 89 3 - 3.3-7.3 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 4.2-5.8 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.7-7.3 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 5.8-7.2 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 6.3-15.0 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 6.6-8.8 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 6.9-8.9 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 7.6-10.3 QG2 ILE 100 - HG2 ARG 423 far 0 78 0 - 7.7-17.6 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 8.8-12.5 QG1 VAL 88 - HG LEU 386 far 0 37 0 - 9.4-17.4 QQG VAL 104 - HG2 ARG 423 far 0 93 0 - 9.6-16.9 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 17 assignments used, quality = 0.99: QD1 LEU 122 + HB3 ARG 103 OK 94 96 100 98 1.8-3.8 4007/3.4=39...(25) QD2 LEU 122 + HB3 ARG 103 OK 84 95 93 96 1.9-4.2 4008/3.4=43, 4011=27...(21) QG2 ILE 100 - HB3 ARG 103 poor 19 85 23 - 3.2-5.2 QQG VAL 104 - HB3 ARG 103 far 12 98 13 - 3.5-4.9 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 4.6-8.6 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 4.9-8.2 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 5.7-7.8 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 6.1-9.0 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 6.4-9.7 QG1 VAL 88 - QB ARG 346 far 0 35 0 - 6.6-17.2 QD1 ILE 100 - HB2 ARG 424 far 0 46 0 - 8.3-19.2 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 8.4-11.8 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 8.7-10.7 QG2 ILE 100 - HB2 ARG 424 far 0 33 0 - 8.9-22.1 QD1 LEU 122 - HB2 ARG 424 far 0 40 0 - 9.0-25.6 QQG VAL 104 - HB2 ARG 424 far 0 43 0 - 9.7-20.7 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 5 assignments used, quality = 0.69: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.3-3.0 2.9=100 HB3 LEU 89 - HA LEU 86 poor 16 68 35 66 3.8-4.6 1886=43, 1146/408=32 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 8.7-10.1 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 9.2-13.1 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 4 assignments used, quality = 0.91: QB ALA 102 + HA ARG 103 OK 91 100 100 91 3.8-3.9 242/3.0=74, ~230=28...(5) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 4.7-8.0 QB ALA 55 - HA ARG 403 far 0 93 0 - 9.5-19.8 Violated in 2 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 3 out of 12 assignments used, quality = 0.88: QD2 LEU 86 + HA LEU 86 OK 67 69 100 97 2.1-3.1 827=79, 3077/3.0=31...(10) QD1 LEU 122 + HA ARG 103 OK 51 85 73 84 3.0-4.6 4007/3552=25...(15) QD2 LEU 122 + HA ARG 103 OK 27 83 40 81 3.2-5.9 4008/3552=27, 827=20...(14) QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.3-4.8 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.7-6.7 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 6.1-6.9 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 6.4-8.8 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 8.1-8.7 QQG VAL 104 - HA LEU 86 far 0 57 0 - 8.7-9.9 QG1 VAL 88 - HA LEU 386 far 0 52 0 - 8.8-16.1 QD2 LEU 118 - HA ARG 403 far 0 65 0 - 9.5-27.2 Violated in 0 structures by 0.00 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 97 97 100 100 2.6-4.3 3562/2.5=71, 3.0/3552=70...(16) H ILE 100 - QD ARG 103 far 2 100 3 - 4.4-7.7 QE PHE 47 - QD ARG 46 far 0 97 0 - 6.4-9.0 H TRP 72 - QD ARG 46 far 0 75 0 - 7.1-9.3 H GLU 67 - QD ARG 46 far 0 75 0 - 7.9-12.2 H GLU 67 - QD ARG 346 far 0 75 0 - 8.9-26.2 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 9.3-10.9 Violated in 4 structures by 0.03 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 5.00 A increased from 4.44 A): 1 out of 8 assignments used, quality = 0.97: H VAL 104 + QD ARG 103 OK 97 97 100 100 1.9-4.8 729=91, 3.6/3552=79...(12) H ARG 124 - QD ARG 103 poor 18 71 25 - 2.7-9.9 H GLY 121 - QD ARG 103 far 0 97 0 - 5.8-9.3 H GLU 41 - QD ARG 46 far 0 88 0 - 7.0-8.0 H ARG 70 - QD ARG 346 far 0 87 0 - 7.9-28.7 H ARG 70 - QD ARG 46 far 0 87 0 - 8.1-11.2 H LEU 73 - QD ARG 46 far 0 87 0 - 8.5-10.4 H GLY 121 - QD ARG 403 far 0 97 0 - 8.8-27.2 Violated in 0 structures by 0.00 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.83: H ARG 103 + HG3 ARG 103 OK 83 85 98 100 1.9-4.2 3.0/3544=65, 1963/2.5=55...(15) H ILE 100 - HG3 ARG 103 far 9 93 10 - 3.9-7.5 H ILE 100 - HG3 ARG 123 far 0 89 0 - 5.0-9.0 H ARG 103 - HG3 ARG 123 far 0 81 0 - 7.3-11.2 H ILE 100 - HG3 ARG 423 far 0 89 0 - 8.8-20.0 Violated in 4 structures by 0.03 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 1.9-4.5 4044/1.8=74, 1300/2.5=71...(8) H ARG 123 - HG3 ARG 103 far 0 97 0 - 4.7-7.7 H LEU 118 - HG3 ARG 103 far 0 87 0 - 6.2-11.2 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.0-11.4 H ALA 61 - HG3 ARG 123 far 0 64 0 - 9.7-14.8 Violated in 7 structures by 0.10 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 4.21 A increased from 3.96 A): 1 out of 9 assignments used, quality = 0.85: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 2.2-4.5 3562/1.8=85, 1963/2.5=65...(13) HH2 TRP 72 - HG LEU 86 poor 17 44 48 83 3.8-7.0 ~3081=34, 3078/2.1=27...(9) H ILE 100 - HG2 ARG 103 far 14 93 15 - 4.1-7.2 HZ2 TRP 72 - HG LEU 86 far 3 60 5 - 4.5-7.6 H ILE 100 - HG2 ARG 123 far 2 87 3 - 4.2-9.3 QE PHE 47 - HG LEU 86 far 0 63 0 - 5.8-8.5 H ARG 103 - HG2 ARG 123 far 0 78 0 - 7.1-11.2 H ILE 100 - HG2 ARG 423 far 0 87 0 - 7.4-21.3 H ARG 103 - HG2 ARG 423 far 0 78 0 - 9.8-24.8 Violated in 4 structures by 0.06 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 1.9-3.8 4043/1.8=73, 1300/2.5=68...(10) H ARG 123 - HG2 ARG 103 poor 7 97 30 26 3.4-6.4 1881/3999=10...(5) H LEU 118 - HG2 ARG 103 far 0 87 0 - 5.7-10.4 H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.8-10.7 H ALA 61 - HG2 ARG 123 far 0 62 0 - 9.3-15.6 H ALA 61 - HG2 ARG 423 far 0 62 0 - 9.5-17.7 Violated in 2 structures by 0.03 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 12 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.6 3.8=93, 3568/1.8=76...(16) H ILE 100 - HB3 ARG 103 far 0 100 0 - 4.8-7.3 H TRP 72 - QB ARG 46 far 0 55 0 - 6.6-8.8 H ILE 100 - HB2 ARG 424 far 0 45 0 - 7.0-25.1 H GLU 67 - QB ARG 346 far 0 29 0 - 7.0-24.2 QE PHE 47 - QB ARG 46 far 0 56 0 - 7.0-7.7 H GLU 67 - QB ARG 46 far 0 29 0 - 7.6-10.4 H ILE 100 - HB2 ARG 124 far 0 45 0 - 7.9-12.8 H ARG 103 - HB2 ARG 124 far 0 46 0 - 8.2-14.0 H ARG 103 - HB2 ARG 424 far 0 46 0 - 8.4-28.6 QE PHE 47 - QB ARG 346 far 0 56 0 - 9.3-23.0 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 9.7-10.5 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 11 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 99 2.4-3.6 4.3=76, 3569/1.8=75...(10) H ARG 124 + HB2 ARG 124 OK 26 26 100 99 2.3-3.9 4.0=93, 1339/2.5=43...(7) H ARG 124 - HB3 ARG 103 far 0 71 0 - 4.7-10.3 H GLY 121 - HB2 ARG 124 far 0 41 0 - 5.6-10.1 H GLY 121 - HB3 ARG 103 far 0 97 0 - 6.8-9.1 H ARG 70 - QB ARG 346 far 0 52 0 - 7.4-26.8 H ARG 70 - QB ARG 46 far 0 52 0 - 7.7-9.9 H GLU 41 - QB ARG 46 far 0 53 0 - 8.1-9.2 H LEU 73 - QB ARG 46 far 0 52 0 - 8.3-10.0 H GLY 121 - QB ARG 346 far 0 56 0 - 8.3-24.9 H VAL 104 - HB2 ARG 124 far 0 41 0 - 9.2-14.2 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 2.1-3.5 3.8=85, 3566/1.8=70...(17) H ILE 100 - HB2 ARG 103 far 0 100 0 - 4.8-6.6 Violated in 0 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 99 2.1-4.0 4.3=77, 486/3568=61...(12) H ARG 124 - HB2 ARG 103 far 2 71 3 - 4.6-10.3 H GLY 121 - HB2 ARG 103 far 0 97 0 - 6.5-9.9 Violated in 1 structures by 0.01 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 2 out of 4 assignments used, quality = 0.97: HA ARG 103 + HA VAL 104 OK 92 93 100 98 4.7-4.8 3.0/3572=57, ~486=49...(11) HA LEU 118 + HA VAL 104 OK 58 73 80 100 4.3-6.5 3.8/3941=74, 3.0/3586=69...(11) HA PRO 98 - HA VAL 104 far 0 99 0 - 8.3-10.6 HA GLU 99 - HA VAL 104 far 0 89 0 - 9.5-10.6 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 5 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-3.2 488=100, 1.7/489=97...(12) QD PHE 92 - HA VAL 104 far 0 87 0 - 7.2-8.3 HZ PHE 92 - HA VAL 104 far 0 99 0 - 7.9-9.8 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 8.5-14.0 HE22 GLN 64 - HA VAL 404 far 0 60 0 - 9.0-22.8 Violated in 0 structures by 0.00 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.48 A increased from 5.15 A): 1 out of 2 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 5.1-5.2 486/3.0=99, 495/3.6=83...(8) H ILE 100 - HA VAL 104 far 0 100 0 - 8.4-9.1 Violated in 0 structures by 0.00 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 1.7-4.8 489=100, 1.7/488=81...(14) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.1-4.2 528=68, 1235/2.3=67...(9) H SER 111 - HA VAL 104 far 0 60 0 - 8.0-10.3 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 2.7-2.9 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 6.4-8.7 H ARG 124 - HA VAL 104 far 0 71 0 - 8.6-12.8 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 8 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.4-3.4 728=97, 726/1.9=58...(7) H GLY 121 - HB3 PRO 398 far 7 68 10 - 4.0-27.4 H ARG 124 - HB3 PRO 398 far 1 45 3 - 2.8-24.5 H GLY 121 - HB VAL 104 far 0 97 0 - 5.7-7.7 H VAL 104 - HB3 PRO 98 far 0 68 0 - 7.6-10.2 H ARG 124 - HB VAL 104 far 0 71 0 - 8.5-12.0 H ARG 124 - HB3 PRO 98 far 0 45 0 - 8.7-17.1 H VAL 104 - HB3 PRO 398 far 0 68 0 - 9.1-28.8 Violated in 0 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 4.18 A increased from 3.94 A): 1 out of 4 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 3.8-4.1 1219/1.9=93, 4.4=84...(10) H GLN 105 - HB3 PRO 98 far 0 74 0 - 7.6-10.5 H GLU 60 - HB VAL 404 far 0 100 0 - 8.2-16.2 H GLU 60 - HB VAL 104 far 0 100 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.87 A increased from 3.90 A): 2 out of 8 assignments used, quality = 0.98: HA ARG 103 + QQG VAL 104 OK 93 93 100 100 4.3-4.8 4.9=100 HA LEU 118 + QQG VAL 104 OK 69 73 95 99 3.7-5.3 3.0/3593=90, ~3586=44...(9) HA PRO 98 - QQG VAL 104 far 7 99 8 - 4.9-6.5 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.5-7.2 HA PRO 98 - QQG VAL 404 far 0 99 0 - 7.7-20.4 HA LEU 118 - QQG VAL 404 far 0 73 0 - 7.8-20.0 HA LEU 86 - QQG VAL 104 far 0 78 0 - 8.7-9.9 HA PHE 50 - QQG VAL 104 far 0 65 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 3 out of 7 assignments used, quality = 1.00: QD PHE 92 + QQG VAL 104 OK 94 98 98 99 3.2-4.1 148/3591=76, 2.2/3580=69...(5) H LEU 96 + QQG VAL 104 OK 80 99 83 99 4.0-5.7 1188/3591=79...(8) HE22 GLN 107 + QQG VAL 104 OK 65 65 100 99 2.7-4.3 ~1238=58, ~489=58...(10) HE22 GLN 59 - QQG VAL 104 far 2 95 3 - 5.3-9.4 HE22 GLN 59 - QQG VAL 404 far 0 95 0 - 5.3-15.0 H LEU 96 - QQG VAL 404 far 0 99 0 - 6.4-15.2 QD PHE 92 - QQG VAL 404 far 0 98 0 - 8.3-12.1 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 5 assignments used, quality = 0.98: QE PHE 92 + QQG VAL 104 OK 98 100 100 99 3.0-4.4 165/3591=84, 167/3592=65...(4) QD PHE 50 - QQG VAL 104 far 0 60 0 - 7.1-8.7 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 7.4-11.9 QE PHE 92 - QQG VAL 404 far 0 100 0 - 7.4-11.9 QD PHE 50 - QQG VAL 404 far 0 60 0 - 9.0-11.6 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 3 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.8-2.3 3.5=100 H GLU 60 - QQG VAL 404 far 0 100 0 - 6.6-12.0 H GLU 60 - QQG VAL 104 far 0 100 0 - 7.1-10.1 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 6 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.6-2.1 2.8=100 H ALA 115 - QQG VAL 104 far 0 81 0 - 4.0-5.5 H GLY 121 - QQG VAL 104 far 0 100 0 - 5.2-6.9 H GLY 121 - QQG VAL 404 far 0 100 0 - 7.1-18.8 H GLY 128 - QQG VAL 104 far 0 63 0 - 7.8-15.3 H ALA 115 - QQG VAL 404 far 0 81 0 - 7.8-17.2 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.97: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.1-3.6 486/2.8=92, 495/1219=69...(15) H ILE 100 - QQG VAL 104 poor 20 100 23 88 4.8-5.6 284/3592=40, ~737=35...(7) QE PHE 47 - QQG VAL 104 far 0 100 0 - 8.3-9.7 H ILE 100 - QQG VAL 404 far 0 100 0 - 9.1-18.3 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 4 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 2.8-4.0 489/2.3=83, 1238/1.9=81...(15) H GLN 107 + QQG VAL 104 OK 95 96 100 99 3.4-4.0 528/2.3=86, 1235=65...(8) H SER 111 - QQG VAL 104 far 8 83 10 - 5.0-6.7 H SER 111 - QQG VAL 404 far 0 83 0 - 9.9-18.9 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.50 A increased from 5.20 A): 0 out of 4 assignments used, quality = 0.00: H LEU 122 - QQG VAL 104 lone 3 89 60 5 5.3-6.9 616/3946=4 HE21 GLN 64 - QQG VAL 404 far 0 97 0 - 7.1-14.7 H LEU 122 - QQG VAL 404 far 0 89 0 - 8.8-19.1 HE21 GLN 64 - QQG VAL 104 far 0 97 0 - 9.3-12.2 Violated in 17 structures by 0.38 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 118 + HA VAL 104 OK 100 100 100 100 2.2-4.1 3.1/3941=80, 3593/2.3=79...(11) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.6-7.0 QB ALA 102 - HA VAL 404 far 0 83 0 - 9.8-26.7 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 5 assignments used, quality = 0.00: QG GLU 125 - HA VAL 104 far 0 63 0 - 6.6-14.5 QG GLU 99 - HA VAL 104 far 0 99 0 - 8.8-10.6 QG GLU 125 - HA VAL 404 far 0 63 0 - 9.2-30.1 HB2 PRO 126 - HA VAL 104 far 0 83 0 - 9.7-19.5 HG3 GLU 60 - HA VAL 404 far 0 78 0 - 9.7-21.4 Violated in 20 structures by 4.37 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 3.1-4.9 2.3/489=78, 2.3/488=77...(10) HG2 GLU 113 - HA VAL 404 far 0 63 0 - 9.9-22.0 Violated in 2 structures by 0.02 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 96 + HB VAL 104 OK 94 100 95 99 3.0-3.9 3591/1.9=93, 725/728=46...(8) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 7.1-9.0 QD1 LEU 96 - HB3 PRO 398 far 0 74 0 - 8.0-20.5 Violated in 0 structures by 0.00 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.50 A increased from 5.21 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + HA VAL 104 OK 97 100 98 100 4.9-5.6 3591/2.3=100...(6) Violated in 3 structures by 0.01 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + QQG VAL 104 OK 97 100 100 97 1.8-2.3 3589/1.9=42, 2.1/3592=37...(18) QD1 LEU 96 - QQG VAL 404 far 0 100 0 - 8.7-13.3 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 2 assignments used, quality = 0.97: QD2 LEU 96 + QQG VAL 104 OK 97 100 98 100 3.4-4.2 2.1/3591=94, ~3589=52...(16) QD2 LEU 96 - QQG VAL 404 far 0 100 0 - 7.4-11.7 Violated in 1 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.72: HB3 LEU 118 + QQG VAL 104 OK 72 92 98 81 2.0-3.7 3586/2.3=28, 1.8/3595=22...(12) QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.3-4.8 QB ALA 55 - QQG VAL 404 far 0 87 0 - 6.2-12.8 QB ALA 102 - QQG VAL 404 far 0 100 0 - 7.4-18.5 HB3 LEU 118 - QQG VAL 404 far 0 92 0 - 9.3-19.3 QB ALA 55 - QQG VAL 104 far 0 87 0 - 9.7-11.6 Violated in 2 structures by 0.03 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 15 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB2 ARG 103 - QQG VAL 104 far 8 60 13 - 2.9-5.2 HB2 PRO 109 - QQG VAL 104 far 2 73 3 - 2.9-5.4 HB3 GLN 101 - QQG VAL 104 far 0 90 0 - 3.6-4.3 QB ARG 123 - QQG VAL 104 far 0 99 0 - 5.8-8.4 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 6.5-8.2 HB3 PRO 98 - QQG VAL 404 far 0 78 0 - 6.8-21.2 HB3 GLN 101 - QQG VAL 404 far 0 90 0 - 7.7-19.1 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 8.2-14.7 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 8.6-10.2 QB ARG 123 - QQG VAL 404 far 0 99 0 - 9.0-15.2 HB2 PRO 109 - QQG VAL 404 far 0 73 0 - 9.5-19.6 HB2 GLU 53 - QQG VAL 404 far 0 99 0 - 9.8-15.2 HB3 GLU 81 - QQG VAL 104 far 0 65 0 - 9.9-14.1 HB2 GLU 53 - QQG VAL 104 far 0 99 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.83 A increased from 3.23 A): 3 out of 22 assignments used, quality = 1.00: QB GLN 105 + QQG VAL 104 OK 99 99 100 100 2.7-3.7 2.5/3601=69...(10) HB2 LEU 118 + QQG VAL 104 OK 81 85 98 98 1.7-4.0 1.8/3593=86, ~3586=34...(12) HG2 PRO 109 + QQG VAL 104 OK 31 100 85 37 1.7-4.7 1685/1681=24, 2.3/3597=16 HB3 PRO 58 - QQG VAL 104 far 3 65 5 - 4.3-6.4 QB GLU 114 - QQG VAL 104 far 0 96 0 - 4.4-6.7 QB GLN 59 - QQG VAL 404 far 0 99 0 - 5.5-12.1 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 5.9-8.4 HG3 PRO 98 - QQG VAL 404 far 0 100 0 - 6.0-20.9 QB GLN 59 - QQG VAL 104 far 0 99 0 - 6.2-8.9 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 6.5-12.2 QB GLU 114 - QQG VAL 404 far 0 96 0 - 6.9-17.1 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 7.1-8.0 HB2 PRO 112 - QQG VAL 404 far 0 100 0 - 7.3-13.9 QB GLU 85 - QQG VAL 104 far 0 81 0 - 7.4-9.1 HG3 PRO 97 - QQG VAL 404 far 0 100 0 - 7.7-16.5 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 7.8-9.3 QB GLU 67 - QQG VAL 404 far 0 83 0 - 8.3-16.0 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 8.6-11.3 HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 8.8-14.9 HB2 LEU 118 - QQG VAL 404 far 0 85 0 - 8.9-18.8 QB GLN 105 - QQG VAL 404 far 0 99 0 - 9.0-19.8 HG2 PRO 109 - QQG VAL 404 far 0 100 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 13 assignments used, quality = 0.99: HG2 GLN 101 + QQG VAL 104 OK 99 100 100 100 2.7-4.2 3504=69, 1.8/4093=61...(11) HB2 PRO 58 - QQG VAL 104 far 6 73 8 - 4.2-6.1 HG2 GLU 114 - QQG VAL 104 far 2 81 3 - 4.5-7.4 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 6.7-8.4 HG3 GLU 60 - QQG VAL 404 far 0 92 0 - 6.8-13.7 HG2 GLN 101 - QQG VAL 404 far 0 100 0 - 7.1-18.2 HG2 GLU 114 - QQG VAL 404 far 0 81 0 - 7.6-19.6 HB2 PRO 98 - QQG VAL 404 far 0 57 0 - 7.9-21.7 HB2 PRO 58 - QQG VAL 404 far 0 73 0 - 7.9-14.9 HG3 GLU 60 - QQG VAL 104 far 0 92 0 - 8.5-11.1 HG2 GLU 85 - QQG VAL 104 far 0 81 0 - 8.9-10.5 HG2 GLU 67 - QQG VAL 404 far 0 100 0 - 9.5-18.1 HG2 GLU 85 - QQG VAL 404 far 0 81 0 - 9.9-17.2 Violated in 1 structures by 0.01 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.90: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.7-2.0 3501=82, 738/2.8=51...(16) HD3 PRO 109 + QQG VAL 104 OK 25 83 83 37 2.6-4.4 3671/1681=21...(4) HA GLN 101 - QQG VAL 404 far 0 87 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.45 A increased from 4.19 A): 1 out of 4 assignments used, quality = 0.87: HA GLN 101 + HB VAL 104 OK 87 87 100 100 3.9-4.6 3501/1.9=84, 738/728=73...(8) HD3 PRO 109 - HB VAL 104 far 4 83 5 - 4.6-7.6 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.2-8.2 HD3 PRO 109 - HB3 PRO 398 far 0 55 0 - 9.8-32.9 Violated in 2 structures by 0.01 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 4.01 A increased from 3.37 A): 1 out of 26 assignments used, quality = 0.63: QD1 LEU 93 + QG GLN 105 OK 63 68 95 98 2.1-4.0 1224/2.3=59, 1230/2.3=52...(10) QD1 LEU 93 - HG2 GLN 101 poor 13 39 63 55 3.9-5.8 2.1/3269=19...(5) HB3 LEU 96 - HG2 GLN 101 far 9 62 15 - 2.8-5.7 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 4.7-7.4 QD2 LEU 118 - QG GLN 405 far 0 99 0 - 5.5-23.1 QD2 LEU 118 - HG2 GLN 401 far 0 66 0 - 5.8-22.4 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 5.9-7.0 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.1-8.2 QG2 ILE 100 - HG2 GLN 401 far 0 64 0 - 6.3-17.8 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 6.3-9.5 QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 6.5-7.4 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 6.6-9.0 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 6.9-9.5 QD1 LEU 118 - HG2 GLN 401 far 0 44 0 - 6.9-22.4 QD1 LEU 118 - QG GLN 405 far 0 76 0 - 7.1-23.3 QD1 ILE 100 - HG2 GLN 401 far 0 34 0 - 7.1-15.7 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 7.1-9.6 QG2 ILE 100 - QG GLN 405 far 0 98 0 - 7.6-19.9 QG1 VAL 88 - HG2 GLN 401 far 0 68 0 - 8.2-17.4 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 8.2-10.7 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 8.5-10.9 QD2 LEU 86 - QG GLN 105 far 0 85 0 - 8.5-11.0 HB3 LEU 96 - HG2 GLN 401 far 0 62 0 - 9.1-20.4 QD1 ILE 100 - QG GLN 405 far 0 60 0 - 9.1-18.0 QG1 VAL 88 - QG GLN 405 far 0 100 0 - 9.3-18.4 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 9.7-11.3 Violated in 1 structures by 0.00 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.85 A increased from 3.42 A): 1 out of 12 assignments used, quality = 0.59: QQG VAL 104 + QB GLN 105 OK 59 60 100 98 2.7-3.7 3.5/1216=65, 4.5=63...(10) QD2 LEU 118 - QB GLN 405 far 0 93 0 - 6.1-23.6 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 7.2-8.4 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 7.2-9.7 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 7.4-8.7 QG2 ILE 100 - QB GLN 405 far 0 100 0 - 8.4-20.2 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 8.4-9.6 QQG VAL 104 - QB GLN 405 far 0 60 0 - 9.0-19.8 QG1 VAL 88 - QB GLN 405 far 0 99 0 - 9.1-18.5 QG1 VAL 88 - QB GLN 105 far 0 99 0 - 9.5-12.0 QD2 LEU 86 - QB GLN 105 far 0 97 0 - 9.6-12.1 QD1 ILE 100 - QB GLN 405 far 0 81 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.96: QQG VAL 104 + HA GLN 105 OK 96 100 100 96 2.7-3.1 1219/3.0=59, 4.7=43...(11) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.6-8.5 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 6.9-10.2 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 8.2-9.3 QD2 LEU 86 - HA GLN 105 far 0 85 0 - 9.0-11.8 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 9.5-10.7 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 2.7-2.8 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 2.0-2.7 3.3=99, 1215/2.1=52...(8) Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 5.03 A increased from 4.24 A): 1 out of 4 assignments used, quality = 0.89: H VAL 104 + QB GLN 105 OK 89 89 100 100 4.1-5.0 494/1216=92, 2.8/3600=88...(5) H GLY 121 - QB GLN 405 far 0 89 0 - 5.8-26.3 H ARG 124 - QB GLN 405 far 0 85 0 - 8.4-26.1 H ARG 124 - QB GLN 105 far 0 85 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.88 A increased from 3.65 A): 1 out of 4 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 1.7-3.8 1215=97, 1216/2.1=90...(9) H GLN 105 - HG2 GLN 101 far 2 65 3 - 4.4-5.9 H GLU 60 - HG2 GLN 401 far 0 66 0 - 9.7-16.1 H GLU 60 - HG2 GLN 101 far 0 66 0 - 9.8-13.0 Violated in 1 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 5.27 A increased from 4.96 A): 1 out of 13 assignments used, quality = 0.76: QG GLN 105 + QA GLY 106 OK 76 87 100 87 3.1-5.2 1418/4.4=68, 4108/2.5=26...(5) HB2 PRO 98 - QA GLY 421 far 6 56 10 - 3.3-26.2 QG GLN 105 - QA GLY 421 far 1 55 3 - 4.1-23.9 HG3 GLU 60 - QA GLY 421 far 1 37 3 - 5.8-20.5 HG2 GLN 101 - QA GLY 421 far 0 67 0 - 6.5-22.8 HG2 GLU 60 - QA GLY 421 far 0 44 0 - 6.8-20.5 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 7.7-10.6 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 7.8-9.7 HB2 PRO 98 - QA GLY 106 far 0 89 0 - 8.2-12.1 HG2 GLU 114 - QA GLY 121 far 0 67 0 - 9.2-11.7 HG2 GLU 114 - QA GLY 406 far 0 99 0 - 9.3-29.9 HG2 GLU 67 - QA GLY 421 far 0 67 0 - 9.5-25.9 HG2 GLU 114 - QA GLY 106 far 0 99 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 1 out of 18 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.6-5.0 4003=99, 1324/2.5=93...(17) HB3 ARG 103 - QA GLY 106 far 4 73 5 - 5.3-6.8 HB3 GLU 125 - QA GLY 121 lone 0 69 55 1 1.9-10.3 HB3 GLN 101 - QA GLY 421 far 0 65 0 - 5.9-23.6 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.3-7.6 HB VAL 104 - QA GLY 121 far 0 43 0 - 6.4-8.5 HB3 GLU 125 - QA GLY 421 far 0 69 0 - 6.5-28.6 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.6-7.1 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 6.7-9.3 HG LEU 122 - QA GLY 106 far 0 99 0 - 6.8-10.1 HG LEU 118 - QA GLY 106 far 0 99 0 - 7.3-9.9 QB ARG 46 - QA GLY 421 far 0 58 0 - 7.3-24.0 HB3 GLU 113 - QA GLY 406 far 0 78 0 - 7.6-25.5 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 7.8-9.7 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 8.0-9.4 HB3 GLU 125 - QA GLY 406 far 0 100 0 - 8.1-31.5 HB2 LEU 93 - QA GLY 421 far 0 65 0 - 8.4-22.6 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 8.4-15.9 Violated in 2 structures by 0.01 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.50 A increased from 5.33 A): 1 out of 6 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.5-5.7 1327/2.5=93, ~1326=90...(15) HG12 ILE 100 - QA GLY 421 far 0 61 0 - 6.9-21.9 HB3 LEU 122 - QA GLY 106 far 0 78 0 - 7.1-10.4 QB ALA 95 - QA GLY 421 far 0 50 0 - 8.2-13.3 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 9.0-10.8 QG ARG 48 - QA GLY 106 far 0 65 0 - 9.7-16.4 Violated in 19 structures by 0.11 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 4 out of 13 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.8-5.1 1235/2.6=83, 3601/4.4=68...(9) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.5-5.4 2.1/4003=91, 3995/2.5=90...(16) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 2.9-5.5 2.1/4003=91, 3991/2.5=85...(17) QG2 ILE 100 + QA GLY 121 OK 22 55 53 77 4.9-6.3 1675/2.5=67, 1676/2.5=27 QD1 ILE 100 - QA GLY 421 far 2 70 3 - 5.7-17.1 QD1 LEU 122 - QA GLY 106 lone 1 95 70 2 4.3-6.6 1240/506=1 QD2 LEU 122 - QA GLY 106 lone 1 93 58 1 4.5-7.9 QQG VAL 104 - QA GLY 121 far 0 65 0 - 5.8-7.4 QD1 ILE 100 - QA GLY 121 far 0 70 0 - 6.5-8.0 QQG VAL 104 - QA GLY 421 far 0 65 0 - 6.7-17.9 QG2 ILE 100 - QA GLY 421 far 0 55 0 - 6.9-19.4 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 8.1-9.2 QD1 LEU 122 - QA GLY 421 far 0 62 0 - 9.1-22.1 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 2 assignments used, quality = 0.00: HA PRO 97 - QA GLY 421 far 0 46 0 - 5.9-21.0 HA HIS 51 - QA GLY 421 far 0 55 0 - 8.9-17.9 Violated in 20 structures by 9.80 A. Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.99: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.9-2.9 2.6=100 HE21 GLN 107 - QA GLY 106 poor 17 87 20 - 3.7-8.0 HE21 GLN 107 - QA GLY 121 far 0 55 0 - 6.0-8.9 H GLN 107 - QA GLY 421 far 0 69 0 - 9.6-28.6 H GLN 107 - QA GLY 121 far 0 69 0 - 9.7-11.9 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 5 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.8-2.9 2.5=100 HE21 GLN 64 - QA GLY 421 far 0 70 0 - 5.5-21.3 HE21 GLN 101 - QA GLY 421 far 0 37 0 - 7.4-21.0 H LEU 122 - QA GLY 106 far 0 100 0 - 9.2-11.3 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 9.5-11.2 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 10 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 43 - 3.7-7.5 H VAL 104 - QA GLY 106 far 0 98 0 - 5.3-6.0 H VAL 104 - QA GLY 121 far 0 66 0 - 7.3-10.0 H ARG 124 - QA GLY 421 far 0 39 0 - 7.4-27.2 H VAL 104 - QA GLY 421 far 0 66 0 - 8.4-25.7 H ALA 115 - QA GLY 121 far 0 37 0 - 9.4-10.8 H GLY 121 - QA GLY 406 far 0 98 0 - 9.7-29.2 H ALA 115 - QA GLY 106 far 0 63 0 - 9.8-12.1 H ARG 124 - QA GLY 106 far 0 65 0 - 9.9-15.1 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 2 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 99 4.4-4.7 597/2.5=96, 594/2.5=79, ~614=47 H ALA 55 - QA GLY 421 far 0 70 0 - 8.3-20.5 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: QD2 LEU 118 + QB GLN 107 OK 97 97 100 100 2.6-4.0 2.1/3935=74, 3933=73...(10) QD1 LEU 118 + QB GLN 107 OK 97 99 98 100 1.7-3.1 3935=99, 3936/2.1=65...(10) QD1 LEU 93 - QB GLN 107 far 7 97 8 - 3.4-6.9 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 7.2-9.4 QG1 VAL 88 - QB GLN 107 far 0 87 0 - 9.5-11.3 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 9.5-12.8 Violated in 1 structures by 0.01 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.60: HD3 PRO 109 + QB GLN 107 OK 60 73 100 82 1.9-4.4 529/3.3=54, 3.8/468=29...(6) Violated in 0 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 17 assignments used, quality = 0.00: QQG VAL 104 - HA ARG 108 far 0 57 0 - 4.0-5.6 QQG VAL 104 - HA GLN 107 far 0 98 0 - 4.9-6.1 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 5.3-8.2 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 5.5-7.1 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 5.6-9.1 QD1 ILE 100 - HA ALA 61 far 0 96 0 - 7.0-11.1 QD2 LEU 86 - HA ARG 108 far 0 57 0 - 7.0-10.5 QQG VAL 104 - HA ALA 61 far 0 93 0 - 7.6-9.6 QD1 ILE 100 - HA ALA 361 far 0 96 0 - 7.7-12.0 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 7.8-10.5 QG1 VAL 88 - HA ALA 361 far 0 62 0 - 8.3-11.5 QD2 LEU 122 - HA ARG 108 far 0 53 0 - 8.7-11.7 QG1 VAL 88 - HA ARG 108 far 0 34 0 - 9.0-11.4 QG2 ILE 100 - HA ALA 61 far 0 78 0 - 9.1-12.5 QQG VAL 104 - HA ALA 361 far 0 93 0 - 9.5-12.9 QG2 ILE 100 - HA ALA 361 far 0 78 0 - 9.6-13.7 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 9.9-11.4 Violated in 20 structures by 1.05 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.49 A increased from 3.28 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + QG GLN 107 OK 99 99 100 100 1.7-3.7 3936=83, 3935/2.1=69...(15) QD2 LEU 118 + QG GLN 107 OK 95 97 98 100 1.9-3.9 3934=81, 2.1/3936=62...(13) QD1 LEU 93 - QG GLN 107 far 0 97 0 - 5.1-7.4 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 7.5-9.2 QD1 LEU 93 - QG GLN 407 far 0 97 0 - 9.8-23.6 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 - 7.0-8.5 Violated in 20 structures by 3.26 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 124 - HA ALA 361 far 0 76 0 - 10.0-23.0 Violated in 20 structures by 13.23 A. 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 2.2-3.2 3.3=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.8-3.2 3.8=100 H SER 111 - QB GLN 107 far 0 95 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 0 out of 2 assignments used, quality = 0.00: H LEU 118 - QB GLN 107 far 0 89 0 - 5.4-7.3 H GLU 114 - QB GLN 107 far 0 81 0 - 7.5-9.6 Violated in 20 structures by 1.25 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.9-2.9 3.0=100 HE21 GLN 107 - HA GLN 107 far 8 85 10 - 3.8-5.6 H GLN 107 - HA ARG 108 far 0 60 0 - 4.3-5.0 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 4.8-8.0 H SER 111 - HA ARG 108 far 0 53 0 - 5.4-7.0 H SER 111 - HA GLN 107 far 0 95 0 - 9.1-10.7 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 2.1-3.5 2.3=100 H GLN 107 + QG GLN 107 OK 91 95 98 98 2.1-4.0 1233/2.1=73, 1232=68...(9) H SER 111 - QG GLN 107 far 0 81 0 - 6.4-9.3 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 5 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.2-3.4 3.5=100 HE21 GLN 64 - HG3 GLN 364 far 0 99 0 - 4.5-17.9 H PHE 47 - HG3 GLN 64 far 0 97 0 - 7.2-11.0 H LEU 122 - HG3 GLN 364 far 0 92 0 - 8.5-24.0 H PHE 47 - HG3 GLN 364 far 0 97 0 - 9.4-25.0 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 9 assignments used, quality = 0.00: HE21 GLN 59 - HG3 GLN 364 far 15 100 15 - 2.8-13.6 H GLY 57 - HG3 GLN 364 far 0 99 0 - 5.8-15.5 H ALA 95 - HG3 GLN 64 far 0 99 0 - 6.2-10.2 H PHE 47 - HG3 GLN 64 far 0 63 0 - 7.2-11.0 H GLY 57 - HG3 GLN 64 far 0 99 0 - 8.2-12.4 H LEU 122 - HG3 GLN 364 far 0 76 0 - 8.5-24.0 H ALA 95 - HG3 GLN 364 far 0 99 0 - 9.1-16.2 HE21 GLN 59 - HG3 GLN 64 far 0 100 0 - 9.4-13.9 H PHE 47 - HG3 GLN 364 far 0 63 0 - 9.4-25.0 Violated in 19 structures by 2.44 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 5 assignments used, quality = 0.00: QQG VAL 104 - QG ARG 108 far 0 96 0 - 4.5-6.9 QD2 LEU 86 - QG ARG 108 far 0 99 0 - 5.7-10.4 QD1 LEU 122 - QG ARG 108 far 0 92 0 - 7.7-11.3 QG1 VAL 88 - QG ARG 108 far 0 76 0 - 8.8-11.8 QD2 LEU 122 - QG ARG 108 far 0 90 0 - 8.9-12.2 Violated in 20 structures by 1.99 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 2.1-2.5 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 - 9.0-13.0 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 5 assignments used, quality = 0.00: HA GLN 105 - QG ARG 108 far 4 87 5 - 3.9-8.2 HB3 SER 111 - QG ARG 108 far 0 100 0 - 8.1-10.9 HA GLN 91 - QG ARG 108 far 0 78 0 - 8.6-13.5 HA PRO 112 - QG ARG 108 far 0 96 0 - 8.7-11.5 HB3 SER 111 - QG ARG 408 far 0 100 0 - 10.0-24.8 Violated in 20 structures by 2.61 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.9 3.3=100 HA GLN 107 - QG ARG 108 far 14 97 15 - 3.9-6.1 HB2 SER 111 - QG ARG 108 far 0 99 0 - 8.2-10.7 HB2 SER 111 - QG ARG 408 far 0 99 0 - 9.5-24.9 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 17 assignments used, quality = 0.00: QQG VAL 104 - HA ARG 108 far 2 96 3 - 4.0-5.6 QQG VAL 104 - HA GLN 107 far 0 54 0 - 4.9-6.1 QD1 LEU 122 - HA GLN 107 far 0 51 0 - 5.3-8.2 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 5.5-7.1 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 5.6-9.1 QD1 ILE 100 - HA ALA 61 far 0 74 0 - 7.0-11.1 QD2 LEU 86 - HA ARG 108 far 0 99 0 - 7.0-10.5 QQG VAL 104 - HA ALA 61 far 0 67 0 - 7.6-9.6 QD1 ILE 100 - HA ALA 361 far 0 74 0 - 7.7-12.0 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 7.8-10.5 QG1 VAL 88 - HA ALA 361 far 0 49 0 - 8.3-11.5 QD2 LEU 122 - HA ARG 108 far 0 90 0 - 8.7-11.7 QG1 VAL 88 - HA ARG 108 far 0 76 0 - 9.0-11.4 QG2 ILE 100 - HA ALA 61 far 0 62 0 - 9.1-12.5 QQG VAL 104 - HA ALA 361 far 0 67 0 - 9.5-12.9 QG2 ILE 100 - HA ALA 361 far 0 62 0 - 9.6-13.7 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 9.9-11.4 Violated in 20 structures by 0.56 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.96: HA ARG 108 + HD2 ARG 108 OK 96 100 100 96 2.0-3.9 3636/1.8=63, 3.0/3644=61...(5) HA GLN 107 - HD2 ARG 108 far 2 97 3 - 2.3-7.2 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 8.9-12.6 HB2 SER 111 - HD2 ARG 408 far 0 99 0 - 9.6-28.1 Violated in 3 structures by 0.01 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 2.4-4.1 1273=92, 3635/1.8=87...(5) HA GLN 107 - HD3 ARG 108 far 2 97 3 - 3.5-8.1 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 8.5-13.2 Violated in 0 structures by 0.00 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 105 - HD3 ARG 108 far 0 73 0 - 4.8-9.7 HB3 SER 111 - HD3 ARG 108 far 0 100 0 - 7.8-13.4 HA PRO 112 - HD3 ARG 108 far 0 87 0 - 9.3-13.8 Violated in 20 structures by 4.20 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 105 - HD2 ARG 108 far 0 73 0 - 4.9-9.6 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 8.5-12.8 HA GLN 91 - HD2 ARG 108 far 0 63 0 - 9.0-14.9 HA PRO 112 - HD2 ARG 108 far 0 87 0 - 9.7-12.9 Violated in 20 structures by 3.97 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 - 5.9-8.3 QD2 LEU 86 - HD2 ARG 108 far 0 99 0 - 6.4-12.6 QD1 LEU 122 - HD2 ARG 108 far 0 92 0 - 8.9-13.1 Violated in 20 structures by 3.42 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 - HD3 ARG 108 far 0 96 0 - 5.8-8.4 QD2 LEU 86 - HD3 ARG 108 far 0 99 0 - 6.2-12.2 QG1 VAL 88 - HD3 ARG 108 far 0 76 0 - 9.1-14.2 QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 9.6-13.3 Violated in 20 structures by 3.28 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.99: HD3 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.6-3.7 3.9=90, ~3644=52...(5) Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.99 A increased from 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 3.9=100 QD ARG 103 - HB3 ARG 108 far 0 76 0 - 9.4-13.7 Violated in 0 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 = 0.90: HD3 ARG 108 + HB2 ARG 108 OK 73 100 75 97 2.1-4.2 3.9=71, 1.8/3644=67...(5) HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-2.9 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 5 assignments used, quality = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.4-3.6 3.9=81, 3635/3.0=53...(6) QD ARG 46 - HG2 ARG 370 far 0 61 0 - 6.8-29.8 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 7.1-10.7 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 9.1-12.9 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 10.0-14.0 Violated in 1 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 - HB3 ARG 108 far 0 96 0 - 5.8-7.5 QD2 LEU 86 - HB3 ARG 108 far 0 99 0 - 8.2-11.9 QD1 LEU 122 - HB3 ARG 108 far 0 92 0 - 8.8-11.7 QD2 LEU 122 - HB3 ARG 108 far 0 90 0 - 9.4-12.9 Violated in 20 structures by 2.88 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 11 assignments used, quality = 0.00: QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 5.5-7.3 QD2 LEU 118 - HB2 ARG 108 far 0 73 0 - 6.1-8.0 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 6.5-7.5 QG1 VAL 88 - HG2 ARG 70 far 0 66 0 - 6.6-9.7 QD2 LEU 86 - HG2 ARG 370 far 0 79 0 - 6.8-19.6 QD2 LEU 86 - HB2 ARG 108 far 0 100 0 - 7.8-12.4 QD1 LEU 122 - HB2 ARG 108 far 0 78 0 - 8.1-11.3 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 8.4-10.0 QD2 LEU 122 - HB2 ARG 108 far 0 76 0 - 9.1-12.5 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 9.8-11.8 Violated in 20 structures by 1.63 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 + HB3 ARG 108 OK 22 97 73 31 4.0-5.7 3648/1.8=18, ~468=15 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 9.9-11.6 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 4 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 28 97 93 32 3.9-4.8 ~468=15, 3647/1.8=13, 1276=7 HB2 SER 111 - HG2 ARG 370 far 0 77 0 - 8.8-25.7 HB2 SER 111 - HB2 ARG 108 far 0 99 0 - 9.6-12.2 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 2.6-4.3 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 - 9.8-13.2 Violated in 20 structures by 7.78 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 - 9.7-13.3 Violated in 20 structures by 7.38 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 2 assignments used, quality = 0.76: H ARG 74 + HG2 ARG 70 OK 76 79 98 98 3.2-4.3 314/3.8=65, 2604/1.8=54...(7) H ARG 48 - HG2 ARG 370 far 0 61 0 - 9.1-28.7 Violated in 0 structures by 0.00 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 - HA ALA 61 far 0 70 0 - 9.1-10.9 Violated in 20 structures by 6.15 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 4 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 2.3-3.5 3.6=100 H CYS 49 - HA ALA 61 far 0 71 0 - 8.1-10.0 H CYS 49 - HA ALA 361 far 0 71 0 - 9.6-21.1 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 5 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.6-2.9 3.0=100 H ALA 61 - HA ALA 361 far 0 74 0 - 4.5-11.4 H GLY 94 - HA ALA 61 far 0 59 0 - 6.1-8.4 H GLY 94 - HA ALA 361 far 0 59 0 - 9.3-15.7 H GLY 94 - HA ARG 108 far 0 87 0 - 9.7-12.7 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 2 assignments used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 1.4-2.8 71=100, 266/2.1=90...(8) QE PHE 50 - HA ALA 361 far 0 74 0 - 6.2-13.0 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 6 assignments used, quality = 0.90: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.1-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 62 74 93 91 3.3-4.6 908/2349=49, 907/2329=40...(5) H LEU 62 - HA ALA 361 far 0 74 0 - 4.7-11.1 H GLN 64 - HA ALA 361 far 0 74 0 - 5.6-15.1 H LEU 93 - HA ALA 61 far 0 70 0 - 6.8-9.0 H LEU 93 - HA ARG 108 far 0 97 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 5.02 A increased from 4.72 A): 1 out of 3 assignments used, quality = 0.58: H LEU 65 + HA ALA 61 OK 58 63 93 98 3.7-5.3 207=84, 931/2330=52...(5) H LEU 65 - HA ALA 361 far 0 63 0 - 8.5-15.2 H CYS 69 - HA ALA 61 far 0 46 0 - 8.7-10.5 Violated in 1 structures by 0.01 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 3.6-4.1 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 2 assignments used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-4.1 3.6=100 HA LEU 87 - HD2 PRO 109 far 0 71 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.93: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD3 PRO 109 far 0 100 0 - 4.4-5.0 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 8.7-12.9 HB2 LEU 86 - HD3 PRO 109 far 0 100 0 - 9.8-12.9 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 4 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 2 99 3 - 4.2-5.0 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 7.4-12.7 HB2 LEU 86 - HD2 PRO 109 far 0 100 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.97 A increased from 3.74 A): 3 out of 6 assignments used, quality = 0.95: QD1 LEU 118 + HD3 PRO 109 OK 80 83 98 99 1.8-4.2 3940/1.8=68, 3924/3.6=38...(18) QD1 LEU 93 + HD3 PRO 109 OK 59 76 88 88 3.1-4.7 3275=43, 3270/2.3=42...(6) QD2 LEU 118 + HD3 PRO 109 OK 40 100 40 99 3.3-5.9 ~3940=52, 3939/1.8=45...(17) QD2 LEU 86 - HD3 PRO 109 far 0 78 0 - 7.1-10.7 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 8.5-9.9 QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 3.2-4.8 1686/1.8=85, 3686/3.0=79...(18) HG LEU 62 - HD3 PRO 109 far 0 87 0 - 8.3-13.6 Violated in 3 structures by 0.04 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 8 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 - HD3 PRO 109 poor 18 100 23 80 3.7-7.2 3856/3.6=45, 477/3.0=29...(9) HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 4.7-7.5 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 4.7-8.0 QB GLU 85 - HD3 PRO 109 far 0 93 0 - 7.8-9.9 QB GLU 114 - HD3 PRO 409 far 0 100 0 - 9.3-23.3 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 9.3-11.5 HG3 PRO 98 - HD3 PRO 409 far 0 99 0 - 9.9-32.7 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: HA ALA 102 - HD3 PRO 109 far 0 99 0 - 8.3-11.2 HD2 PRO 112 - HD3 PRO 109 far 0 99 0 - 8.6-10.4 Violated in 20 structures by 5.35 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 2.7-4.5 1686=93, 3671/1.8=81...(16) HG LEU 62 - HD2 PRO 109 far 0 87 0 - 8.9-13.7 Violated in 2 structures by 0.03 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 3 out of 6 assignments used, quality = 0.91: QD1 LEU 118 + HD2 PRO 109 OK 82 83 100 99 1.8-4.0 3940=63, 3924/3.6=33...(18) QD2 LEU 118 + HD2 PRO 109 OK 34 100 35 97 3.7-5.2 2.1/3940=53, 3689/3.0=39...(16) QD1 LEU 93 + HD2 PRO 109 OK 30 76 48 82 3.0-5.0 3275/1.8=38, 3270/2.3=38...(5) QD2 LEU 86 - HD2 PRO 109 far 0 78 0 - 6.8-10.8 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 7.8-10.1 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 9.3-11.3 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 7 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 - HD2 PRO 109 far 5 100 5 - 4.0-7.0 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 4.7-7.4 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.3-8.0 QB GLU 85 - HD2 PRO 109 far 0 93 0 - 8.0-9.9 HB2 PRO 112 - HD2 PRO 109 far 0 97 0 - 8.9-11.4 QB GLN 59 - HD2 PRO 109 far 0 100 0 - 9.8-14.8 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: HD2 PRO 112 - HD2 PRO 109 far 0 99 0 - 8.2-10.4 HA ALA 102 - HD2 PRO 109 far 0 99 0 - 8.4-11.4 Violated in 20 structures by 5.45 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 2 out of 12 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 OK 28 100 35 79 1.9-5.8 3856/3.8=29, 477/2.3=26...(11) HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 4.3-7.8 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 5.8-9.4 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 6.6-8.4 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 7.4-9.2 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 8.3-13.5 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 8.7-15.9 QB GLU 67 - HG3 PRO 409 far 0 95 0 - 8.7-21.9 HG3 PRO 98 - HG3 PRO 409 far 0 99 0 - 9.2-31.8 QB GLN 105 - HG3 PRO 409 far 0 93 0 - 9.2-28.0 HB2 GLU 60 - HG3 PRO 409 far 0 89 0 - 9.4-19.2 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.95 A increased from 3.51 A): 3 out of 8 assignments used, quality = 0.94: QD1 LEU 118 + HG3 PRO 109 OK 82 83 100 99 1.7-4.0 3940/2.3=61...(18) QD1 LEU 93 + HG3 PRO 109 OK 51 76 73 93 3.1-5.4 3270=53, 2.1/3266=46...(7) QD2 LEU 118 + HG3 PRO 109 OK 25 100 25 99 2.7-5.7 3689/2.3=49, ~3940=45...(17) QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 7.0-7.9 QD2 LEU 86 - HG3 PRO 109 far 0 78 0 - 7.1-10.3 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 8.3-13.0 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 8.9-11.5 QD1 LEU 93 - HG3 PRO 409 far 0 76 0 - 9.0-22.2 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 3 assignments used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 HA LEU 87 - HG3 PRO 109 far 0 71 0 - 8.4-11.6 HA ALA 95 - HG3 PRO 409 far 0 65 0 - 9.2-22.6 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 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 4.09 A increased from 3.64 A): 2 out of 5 assignments used, quality = 0.93: QD2 LEU 118 + HB3 PRO 109 OK 82 97 85 99 3.6-4.7 3689/1.8=57, 3939/3.0=41...(17) QD1 LEU 118 + HB3 PRO 109 OK 63 65 98 99 3.0-4.1 3940/3.0=44, 3924/2.3=41...(16) QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 7.0-8.1 QD2 LEU 86 - HB3 PRO 109 far 0 92 0 - 7.4-10.2 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.26 A increased from 4.01 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 1.9-4.4 2.9/1283=72, 1686/3.0=54...(16) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 7.5-12.1 HG LEU 62 - HB3 PRO 409 far 0 87 0 - 9.8-16.1 Violated in 2 structures by 0.03 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; 3.11 A increased from 2.92 A): 2 out of 10 assignments used, quality = 0.93: QD2 LEU 118 + HB2 PRO 109 OK 83 97 95 89 2.1-3.3 3685/1.8=24, ~3924=22...(17) QD1 LEU 118 + HB2 PRO 109 OK 57 65 98 90 1.9-3.0 3940/3.0=26, 3924/2.3=22...(17) QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 6.5-12.3 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 8.3-9.2 QD2 LEU 86 - HB2 PRO 109 far 0 92 0 - 8.5-11.2 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 9.0-14.2 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 9.1-18.1 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 9.2-11.3 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 9.4-18.2 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 10.0-14.2 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 5 assignments used, quality = 0.00: HB3 ARG 124 - HB3 PRO 126 far 0 95 0 - 4.9-9.8 HB2 ARG 108 - HB2 PRO 109 far 0 68 0 - 6.4-7.3 HB3 GLU 53 - HB3 PRO 426 far 0 98 0 - 8.1-28.4 QB ARG 48 - HB2 PRO 409 far 0 99 0 - 8.7-22.6 HB ILE 100 - HB3 PRO 126 far 0 66 0 - 9.6-17.1 Violated in 20 structures by 2.90 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 86 - HB3 PRO 109 far 0 73 0 - 7.2-9.4 HA LEU 118 - HB3 PRO 109 far 0 68 0 - 7.4-8.4 HA PRO 98 - HB3 PRO 409 far 0 100 0 - 9.9-30.4 Violated in 20 structures by 2.26 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 8 assignments used, quality = 0.00: HA LEU 118 - HB2 PRO 109 far 0 83 0 - 5.9-7.0 HA ARG 103 - HB3 PRO 126 far 0 94 0 - 6.6-17.9 HA GLU 99 - HB3 PRO 426 far 0 76 0 - 7.0-32.5 HA GLU 99 - HB3 PRO 126 far 0 76 0 - 7.7-17.8 HA LEU 118 - HB3 PRO 126 far 0 78 0 - 8.5-19.0 HA LEU 86 - HB2 PRO 109 far 0 87 0 - 8.9-10.9 HA PRO 98 - HB2 PRO 409 far 0 97 0 - 9.2-30.7 HA ARG 103 - HB2 PRO 109 far 0 97 0 - 9.2-12.1 Violated in 20 structures by 2.45 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.71 A increased from 3.30 A): 1 out of 2 assignments used, quality = 0.97: H GLY 110 + HA PRO 109 OK 97 97 100 100 3.5-3.6 3.6=100 H GLU 113 - HA PRO 109 far 0 100 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 2 out of 3 assignments used, quality = 0.90: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 1.8-3.4 4.1=100 H GLU 113 + HB3 PRO 109 OK 32 98 35 93 4.8-6.4 564/1283=69, 550/3740=48...(5) H VAL 88 - HB3 PRO 109 far 0 78 0 - 9.5-11.1 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 3.3-4.2 4.1=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 5.8-7.6 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 2.2-5.0 3704/2.3=84, 3701/2.3=80...(20) H VAL 104 - HG3 PRO 109 far 0 100 0 - 6.3-9.8 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.3-12.3 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 11 assignments used, quality = 0.00: H GLY 121 - HG3 PRO 398 far 7 93 8 - 1.7-26.7 H GLY 121 - HG3 PRO 397 far 2 95 3 - 4.2-22.0 H ARG 124 - HG3 PRO 398 far 2 67 3 - 3.0-23.5 H VAL 104 - HG2 PRO 109 far 0 97 0 - 6.1-9.9 H ARG 124 - HG3 PRO 397 far 0 69 0 - 7.8-19.7 H ARG 124 - HG3 PRO 97 far 0 69 0 - 8.2-12.2 H VAL 104 - HG3 PRO 398 far 0 93 0 - 8.4-28.1 H ARG 124 - HG3 PRO 98 far 0 67 0 - 8.9-17.3 H GLY 121 - HG2 PRO 109 far 0 97 0 - 9.3-11.9 H VAL 104 - HG3 PRO 97 far 0 95 0 - 9.5-10.1 H VAL 104 - HG3 PRO 98 far 0 93 0 - 9.5-11.7 Violated in 15 structures by 2.07 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 2.2-2.8 1261=100, 1262/2.3=82...(16) HE21 GLN 107 - HB3 PRO 109 far 8 65 13 - 3.7-8.5 H GLN 107 - HB3 PRO 109 far 0 100 0 - 7.1-8.7 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 2.4-3.5 1283=89, 3704/1.8=85...(19) H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.7-11.3 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 3.9-4.3 1261/1.8=97, 1262/2.3=82...(12) HE21 GLN 107 - HB2 PRO 109 far 11 65 18 - 2.1-7.0 H GLN 107 - HB2 PRO 109 far 0 100 0 - 5.8-7.5 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 9.0-20.6 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 2.4-3.5 1283=89, 3704/1.8=85...(19) H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 4.13 A increased from 3.67 A): 1 out of 6 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 2.9-4.0 1283/1.8=85, 3698/2.3=50...(18) H GLY 128 - HB3 PRO 126 far 14 78 18 - 4.1-8.0 H GLY 121 - HB3 PRO 126 far 0 97 0 - 6.0-16.5 H VAL 104 - HB2 PRO 109 far 0 99 0 - 7.7-10.2 H VAL 104 - HB3 PRO 126 far 0 97 0 - 8.2-18.2 H GLY 121 - HB2 PRO 109 far 0 99 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.96: H ARG 108 + HD2 PRO 109 OK 96 100 100 96 2.4-4.0 4.8=86, 1247/2.3=47...(6) 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 99 100 100 99 3.2-5.5 529/1.8=89, 491/3706=78...(4) H SER 111 + HD2 PRO 109 OK 95 95 100 100 4.0-6.0 1261/3.0=88, 1262/2.3=88...(9) HE21 GLN 107 + HD2 PRO 109 OK 37 85 68 65 3.2-6.7 3915/3939=39...(4) 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 99 100 100 100 4.2-5.3 529=97, 491/4.8=75...(6) H SER 111 + HD3 PRO 109 OK 95 95 100 100 4.5-5.9 1261/3.0=88, 1262/2.3=88...(10) HE21 GLN 107 + HD3 PRO 109 OK 38 85 53 84 2.3-6.5 3.8/3616=53, 6.6/529=39...(7) 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 2.0-4.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.70 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.92: HA PRO 109 + HA2 GLY 110 OK 92 100 100 93 4.5-4.6 2.3/3714=56, 553/3.6=55...(5) Violated in 0 structures by 0.00 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 3 out of 6 assignments used, quality = 0.80: QB GLU 114 + HA2 GLY 110 OK 63 89 73 98 4.5-6.1 3857/3.6=73...(7) QB GLU 85 + HA2 GLY 110 OK 30 68 100 44 4.1-5.4 3041/3.6=44 HG2 PRO 109 + HA2 GLY 110 OK 24 98 25 100 4.6-6.3 2.3/3714=72, 3.8/3711=69...(6) QB GLU 67 - HA2 GLY 410 far 0 71 0 - 8.3-23.0 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 9.1-12.6 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.7-10.0 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 = 0.91: QD1 LEU 89 + HA2 GLY 110 OK 91 93 100 97 3.1-4.4 3715/1.8=77, 1264/3.6=72...(4) QD2 LEU 93 - HA2 GLY 110 far 0 100 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 5 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.2-4.6 2.3/3711=90, 1261/3.6=87...(7) HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 7.9-10.6 HB3 GLU 113 - HA2 GLY 410 far 0 65 0 - 8.7-21.1 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 8.8-9.4 HB2 LYS 80 - HA2 GLY 110 far 0 87 0 - 9.6-15.1 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 = 0.91: QD1 LEU 89 + HA3 GLY 110 OK 91 93 100 98 1.8-3.6 3713/1.8=81, 1264/3.6=74...(4) QD2 LEU 93 - HA3 GLY 110 far 5 100 5 - 5.3-7.1 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 3.0-3.4 3.6=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.4-10.8 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 2.9-3.0 3.0=100 H GLU 113 - HA2 GLY 110 far 0 99 0 - 7.1-8.1 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 3.1-3.5 3.6=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 8.8-10.2 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 4 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.4-2.5 3.0=100 H VAL 88 - HA3 GLY 110 far 0 60 0 - 7.0-9.2 H GLU 113 - HA3 GLY 110 far 0 100 0 - 7.0-8.3 H GLU 113 - HA3 GLY 410 far 0 100 0 - 9.1-20.1 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 4 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 - 5.0-6.3 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.7-10.7 HA3 GLY 110 - HB3 SER 411 far 0 60 0 - 9.7-22.0 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 3.88 A): 0 out of 4 assignments used, quality = 0.00: HA2 GLY 110 - HB3 SER 111 far 8 76 10 - 4.2-5.8 HA GLU 81 - HB3 SER 111 far 7 98 8 - 4.4-6.6 HA ARG 48 - HB3 SER 411 far 0 99 0 - 5.6-22.4 HA GLU 81 - HB3 SER 411 far 0 98 0 - 9.1-18.9 Violated in 20 structures by 1.27 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 2.2-2.6 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 2.7-4.0 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): 1 out of 4 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 2.5-4.6 550/1.8=93, 545/3.0=66...(12) H GLY 110 - HB3 SER 111 far 2 96 3 - 5.2-6.4 H VAL 88 - HB3 SER 111 far 0 60 0 - 7.5-8.6 H VAL 88 - HB3 SER 411 far 0 60 0 - 9.7-18.2 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 2.3-3.0 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 8 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 - 4.6-6.0 HA GLN 91 - HB2 SER 411 far 0 68 0 - 5.2-21.0 HA PHE 92 - HB2 SER 411 far 0 100 0 - 8.8-17.6 HB3 SER 79 - HB2 SER 111 far 0 100 0 - 8.9-12.8 HA GLN 105 - HB2 SER 411 far 0 78 0 - 9.2-27.0 HA ARG 46 - HB2 SER 411 far 0 92 0 - 9.5-23.0 HA PHE 92 - HB2 SER 111 far 0 100 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.53 A increased from 4.03 A): 2 out of 4 assignments used, quality = 0.70: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 3.3-4.5 1.8/3734=89, 4.9=81...(15) HA2 GLY 110 + HB2 SER 111 OK 24 90 33 83 4.0-5.9 3.6/554=70, ~559=30 HA GLU 81 - HB2 SER 111 far 10 100 10 - 4.0-8.2 HA ARG 48 - HB2 SER 411 far 0 100 0 - 7.2-20.9 Violated in 0 structures by 0.00 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 2.3-3.0 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 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 1 out of 8 assignments used, quality = 0.95: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.4 3.8=98, 1.8/3732=77...(16) HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.5-4.8 HA GLU 81 - HA SER 111 far 0 93 0 - 5.1-7.5 HA GLU 113 - HA SER 111 far 0 81 0 - 6.7-7.1 HA ARG 66 - HA SER 111 far 0 85 0 - 6.9-9.6 HA ARG 48 - HA SER 411 far 0 92 0 - 7.1-22.5 HA LYS 80 - HA SER 111 far 0 60 0 - 9.2-11.0 HA GLU 113 - HA SER 411 far 0 81 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 1 out of 9 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.6 3.0=100 HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4 HA GLN 91 - HA SER 411 far 0 85 0 - 5.8-22.3 HA PHE 92 - HA SER 111 far 0 100 0 - 8.5-10.0 HA ARG 46 - HA SER 411 far 0 99 0 - 8.6-24.3 HA GLN 105 - HA SER 111 far 0 92 0 - 8.8-12.5 HA GLN 91 - HA SER 111 far 0 85 0 - 9.1-10.4 HB3 SER 79 - HA SER 111 far 0 99 0 - 9.8-11.7 HA PHE 92 - HA SER 411 far 0 100 0 - 9.8-18.6 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 2 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.3-2.7 3.8=88, 1.8/3730=69...(15) HA GLN 64 - HA SER 411 far 0 95 0 - 8.5-20.0 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 5 assignments used, quality = 0.99: HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 1.5-2.7 3763/1.8=69, 3732/3.0=63...(14) HA ALA 63 - HB3 SER 411 far 0 73 0 - 6.3-17.2 HA GLN 64 - HB3 SER 411 far 0 100 0 - 6.4-20.8 HA ALA 63 - HB3 SER 111 far 0 73 0 - 8.0-13.1 HA PHE 50 - HB3 SER 411 far 0 90 0 - 9.8-21.8 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 2 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.8-3.5 3763=87, 3732/3.0=64...(14) HA GLN 64 - HB2 SER 411 far 0 81 0 - 6.5-20.9 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 2.8-3.7 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 4 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.2-4.2 550=100, 3725/1.8=73...(6) H GLY 110 - HB2 SER 111 far 5 96 5 - 4.7-6.2 H VAL 88 - HB2 SER 111 far 0 60 0 - 6.1-9.5 H VAL 88 - HB2 SER 411 far 0 60 0 - 9.4-17.4 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 5 assignments used, quality = 0.89: QD1 LEU 89 + HA SER 111 OK 89 92 100 97 2.0-4.0 3193=76, 1264/3.0=59...(6) QD2 LEU 93 - HA SER 111 far 2 100 3 - 4.4-6.8 QD1 LEU 89 - HA SER 411 far 0 92 0 - 7.1-17.8 QD1 LEU 45 - HA SER 411 far 0 85 0 - 9.0-24.8 QD2 LEU 93 - HA SER 411 far 0 100 0 - 9.0-17.7 Violated in 3 structures by 0.02 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 3 out of 11 assignments used, quality = 0.91: QB GLU 114 + HB3 SER 111 OK 63 95 78 87 2.4-6.1 3857/3.8=72, ~572=35 HB2 PRO 112 + HB3 SER 111 OK 60 100 60 100 5.1-6.6 3.0/3733=87, 3.9/3725=66...(14) QB GLU 85 + HB3 SER 111 OK 36 78 100 47 2.3-4.0 3041/3.8=46 QB GLU 67 - HB3 SER 411 far 14 81 18 - 4.2-19.9 HG2 PRO 109 - HB3 SER 111 far 7 100 8 - 5.5-8.2 QB GLN 59 - HB3 SER 111 far 0 98 0 - 8.1-13.5 QB GLN 105 - HB3 SER 411 far 0 99 0 - 8.2-26.9 QB GLN 59 - HB3 SER 411 far 0 98 0 - 8.6-14.3 QB PRO 75 - HB3 SER 111 far 0 96 0 - 9.3-11.5 HB2 PRO 112 - HB3 SER 411 far 0 100 0 - 9.5-13.9 QB GLU 67 - HB3 SER 111 far 0 81 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 5.50 A increased from 4.81 A): 3 out of 6 assignments used, quality = 0.98: HB3 PRO 109 + HB3 SER 111 OK 91 99 100 93 3.8-5.8 1261/3.8=83, 3740/1.8=48 HB3 PRO 112 + HB3 SER 111 OK 70 93 75 100 5.1-6.3 3.0/3733=92, 3.9/3725=72...(14) HB3 GLU 113 + HB3 SER 111 OK 41 73 78 71 3.5-6.8 4.0/3725=71 HB2 LYS 80 - HB3 SER 111 far 0 81 0 - 7.2-11.7 QB ALA 61 - HB3 SER 111 far 0 100 0 - 8.7-11.5 HB2 LYS 80 - HB3 SER 411 far 0 81 0 - 9.6-22.1 Violated in 0 structures by 0.00 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.32 A increased from 5.00 A): 1 out of 5 assignments used, quality = 0.78: HB3 PRO 109 + HB2 SER 111 OK 78 92 100 85 3.9-5.6 1261/554=76, 3739/1.8=19...(4) QB ARG 66 - HB2 SER 111 far 12 97 13 - 4.0-9.5 QB ARG 66 - HB2 SER 411 far 2 97 3 - 5.6-16.5 HB2 LYS 80 - HB2 SER 111 far 0 100 0 - 7.1-13.3 QB ALA 61 - HB2 SER 111 far 0 78 0 - 9.2-11.2 Violated in 3 structures by 0.02 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 1 out of 8 assignments used, quality = 0.89: HB2 LEU 89 + HA PRO 112 OK 89 100 100 89 2.3-4.7 3.1/3744=63, 3758/3.6=32...(7) HG3 GLU 85 - HA PRO 112 poor 20 99 20 - 5.1-6.5 HG3 GLU 114 - HA PRO 112 far 5 100 5 - 4.6-7.6 HB2 GLN 64 - HA PRO 412 far 0 90 0 - 6.3-16.3 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 7.5-9.9 HG3 GLU 67 - HA PRO 412 far 0 95 0 - 7.6-20.5 HB2 GLN 64 - HA PRO 112 far 0 90 0 - 8.4-12.4 HB VAL 119 - HA PRO 112 far 0 100 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 2 out of 4 assignments used, quality = 0.94: QB ALA 115 + HA PRO 112 OK 90 100 100 90 1.9-2.9 2.9/3804=43...(10) HG LEU 62 + HA PRO 112 OK 44 99 45 100 1.9-6.1 2.1/3746=49, 2.1/3745=40...(21) HG LEU 62 - HA PRO 412 far 0 99 0 - 5.7-11.1 QB ALA 115 - HA PRO 412 far 0 100 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 1 out of 13 assignments used, quality = 1.00: QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 2.8-4.1 3796/2.3=80, 3794/2.3=79...(15) QD1 LEU 93 - HA PRO 112 far 6 60 10 - 3.2-7.1 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 5.9-7.0 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 6.5-12.3 QD1 LEU 93 - HA PRO 412 far 0 60 0 - 6.7-17.4 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 6.7-7.6 HB3 LEU 96 - HA PRO 412 far 0 93 0 - 8.1-19.3 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 8.4-9.6 QG1 VAL 88 - HA PRO 412 far 0 100 0 - 8.4-11.6 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 9.4-11.8 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 9.5-12.1 QD2 LEU 86 - HA PRO 412 far 0 90 0 - 9.9-18.8 QD1 ILE 100 - HA PRO 412 far 0 68 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.80 A increased from 3.38 A): 2 out of 7 assignments used, quality = 0.88: QD2 LEU 89 + HA PRO 112 OK 84 90 100 93 1.8-3.7 3.1/3741=39...(11) QD1 LEU 65 + HA PRO 112 OK 26 100 28 94 3.5-5.0 8282/3743=41...(11) QD1 LEU 65 - HA PRO 412 far 0 100 0 - 6.8-11.9 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 7.1-9.9 QD2 LEU 89 - HA PRO 412 far 0 90 0 - 8.1-15.0 QD1 LEU 84 - HA PRO 112 far 0 93 0 - 9.2-10.7 QD2 LEU 45 - HA PRO 412 far 0 73 0 - 9.9-21.3 Violated in 1 structures by 0.01 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.75 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HA PRO 112 OK 85 85 100 100 1.7-4.8 2.1/3746=84, 3791/2.3=77...(23) QD1 LEU 62 - HA PRO 412 far 2 85 3 - 5.1-7.6 Violated in 2 structures by 0.03 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 2.0-4.0 2265/2.3=87, 2289=75...(27) QD2 LEU 62 - HA PRO 412 far 0 100 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HG3 PRO 112 OK 100 100 100 100 2.0-3.3 2265/2.3=84, 2.1/3779=73...(20) QD2 LEU 62 + HG3 PRO 412 OK 27 100 33 84 4.1-7.1 ~8265=44, ~8267=43...(7) QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 5.14 A increased from 4.57 A): 2 out of 2 assignments used, quality = 0.89: QD1 LEU 62 + HG3 PRO 112 OK 85 85 100 100 2.2-4.9 2.1/3779=94, 3791/2.3=85...(19) QD1 LEU 62 + HG3 PRO 412 OK 26 85 33 96 4.1-7.3 ~8264=68, ~8266=66...(7) Violated in 0 structures by 0.00 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 112 OK 100 100 100 100 2.0-3.3 2265/2.3=96, 8210/2.3=76...(21) QD2 LEU 62 + HG2 PRO 412 OK 35 100 38 93 4.8-7.4 ~8265=60, ~8267=58...(7) QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.41 A increased from 5.09 A): 2 out of 2 assignments used, quality = 0.97: QD1 LEU 62 + HG2 PRO 112 OK 96 96 100 100 3.0-5.4 3791/2.3=92, ~2265=79...(17) QD1 LEU 62 + HG2 PRO 412 OK 31 96 33 100 5.0-7.6 ~8268=80, ~8264=73...(8) Violated in 0 structures by 0.00 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB3 PRO 112 OK 100 100 100 100 1.5-2.7 2265=94, 8210/1.8=75...(30) QD2 LEU 62 - HB3 PRO 412 far 0 100 0 - 5.4-6.5 QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HB2 PRO 112 OK 100 100 100 100 1.2-2.2 2265/1.8=87, 2266=80...(29) QD2 LEU 62 + HB2 PRO 412 OK 34 100 43 79 4.2-6.5 ~8267=44, 8215/152=19...(9) HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 8.1-11.3 QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 5.11 A increased from 4.54 A): 1 out of 5 assignments used, quality = 0.68: QD1 LEU 89 + HD3 PRO 112 OK 68 68 100 100 3.2-5.1 3737/3.8=72, 3775/1.8=72...(10) QD2 LEU 93 - HD3 PRO 112 far 12 99 13 - 4.0-7.2 QD1 LEU 89 - HD3 PRO 412 far 0 68 0 - 6.4-16.3 QD2 LEU 93 - HD3 PRO 412 far 0 99 0 - 8.2-16.1 QD1 LEU 45 - HD3 PRO 412 far 0 57 0 - 9.0-24.0 Violated in 2 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 99 100 100 99 2.6-3.7 1.8/3758=74, 3.1/3753=68...(11) HB3 LEU 62 + HD3 PRO 112 OK 57 78 73 100 3.8-7.6 ~3779=55, ~2265=49...(21) HB3 LEU 65 - HD3 PRO 112 far 17 95 18 - 5.2-7.2 HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 6.8-13.1 HB3 LEU 89 - HD3 PRO 412 far 0 100 0 - 7.0-17.1 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 7.1-8.1 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 7 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 6.2-10.0 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 6.8-8.6 HG2 GLN 91 - HD3 PRO 412 far 0 97 0 - 6.9-18.6 HG3 PRO 112 - HD3 PRO 412 far 0 100 0 - 7.8-11.4 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 8.0-9.4 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 8.4-9.5 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 9 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 6.1-7.4 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.5-7.3 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 6.7-9.1 HB2 LYS 80 - HD3 PRO 112 far 0 68 0 - 7.8-11.5 HB3 GLU 113 - HD3 PRO 412 far 0 85 0 - 7.9-14.0 QB ARG 46 - HD3 PRO 412 far 0 71 0 - 8.7-19.8 HB3 PRO 112 - HD3 PRO 412 far 0 98 0 - 9.5-12.9 HG LEU 96 - HD3 PRO 112 far 0 71 0 - 9.9-13.4 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 5 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-2.3 2.3=100 HG2 GLN 59 - HD3 PRO 412 far 0 73 0 - 7.6-13.8 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 7.6-9.5 HG2 PRO 112 - HD3 PRO 412 far 0 97 0 - 8.5-11.9 HG2 GLN 59 - HD3 PRO 112 far 0 73 0 - 9.4-13.2 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 7 assignments used, quality = 0.77: HB2 LEU 89 + HD3 PRO 112 OK 77 78 100 98 1.7-3.5 3.1/3753=59, 1.8/3754=45...(11) HG3 GLU 85 - HD3 PRO 112 poor 16 60 100 27 1.9-3.6 3036/4.8=26 HG3 GLU 114 - HD3 PRO 112 far 0 87 0 - 5.5-8.9 HB2 LEU 89 - HD3 PRO 412 far 0 78 0 - 8.7-16.3 HB2 GLN 64 - HD3 PRO 412 far 0 100 0 - 8.9-17.0 HB2 GLN 64 - HD3 PRO 112 far 0 100 0 - 9.5-12.7 QB GLN 107 - HD3 PRO 112 far 0 97 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 101 - HD3 PRO 112 far 0 100 0 - 9.4-15.2 HG3 GLN 101 - HD3 PRO 412 far 0 100 0 - 9.8-24.6 Violated in 20 structures by 10.35 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 15 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 94 - HD2 PRO 412 far 2 78 3 - 3.9-22.8 HA ARG 48 - HD2 PRO 412 far 0 73 0 - 4.5-20.5 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 4.8-6.6 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 4.9-8.5 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.3-5.5 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 6.5-8.1 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.8-6.9 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 8.2-17.0 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 8.4-14.0 HA LYS 80 - HD2 PRO 112 far 0 83 0 - 8.4-10.5 HA GLU 81 - HD2 PRO 412 far 0 76 0 - 9.0-18.2 HA GLU 113 - HD2 PRO 412 far 0 96 0 - 9.0-12.8 HD3 PRO 112 - HD2 PRO 412 far 0 100 0 - 9.3-13.5 HA ARG 48 - HD2 PRO 112 far 0 73 0 - 9.7-13.6 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 5 assignments used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 64 - HD3 PRO 412 far 0 93 0 - 7.6-17.8 HA PHE 50 - HD3 PRO 412 far 0 99 0 - 7.7-20.3 HD2 PRO 112 - HD3 PRO 412 far 0 100 0 - 9.3-13.5 HA GLN 64 - HD3 PRO 112 far 0 93 0 - 9.7-12.7 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 4 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.3-4.5 3734/1.8=86, 4.9=77...(15) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.1-6.9 HA ARG 108 - HD3 PRO 112 far 0 92 0 - 9.2-11.5 HA ALA 61 - HD3 PRO 112 far 0 90 0 - 9.7-11.9 Violated in 2 structures by 0.01 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.8-3.5 3734=99, 1.8/3733=80...(14) HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.8-7.1 HA ARG 108 - HD2 PRO 112 far 0 99 0 - 9.8-11.7 HA3 GLY 110 - HD2 PRO 412 far 0 65 0 - 9.8-19.8 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 2.3-2.7 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 2 assignments used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.4-4.7 3732/2.3=86, 3730/2.3=85...(15) HA SER 111 - HG3 PRO 412 far 0 90 0 - 9.2-13.3 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 4.4-4.7 3732/2.3=95, 3730/2.3=93...(15) 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 11 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 1.5-2.7 3733=96, 1.8/3734=79...(14) HA GLN 91 - HD2 PRO 412 far 2 93 3 - 3.7-20.2 HA ARG 46 - HD2 PRO 412 far 0 100 0 - 7.3-22.6 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 7.4-10.3 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 7.4-10.2 HA PHE 92 - HD2 PRO 412 far 0 98 0 - 7.9-16.6 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 8.7-11.3 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 9.6-13.8 HB3 SER 79 - HD2 PRO 112 far 0 95 0 - 9.6-11.9 HA PRO 112 - HD2 PRO 412 far 0 100 0 - 9.6-14.0 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 11 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 95 97 98 100 3.0-3.8 3733/1.8=79, 1.8/3762=69...(14) HA GLN 91 - HD3 PRO 412 far 2 93 3 - 4.2-20.6 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 6.5-9.0 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 7.2-9.9 HA ARG 46 - HD3 PRO 412 far 0 100 0 - 7.3-23.4 HA PHE 92 - HD3 PRO 412 far 0 98 0 - 7.7-16.6 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 8.1-10.1 HA GLN 105 - HD3 PRO 112 far 0 97 0 - 9.3-13.6 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 9.7-13.0 HB3 SER 79 - HD3 PRO 112 far 0 95 0 - 10.0-12.1 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 3 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 112 - HD2 PRO 412 far 0 100 0 - 7.9-12.8 HB3 CYS 69 - HD2 PRO 112 far 0 71 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 5.03 A increased from 4.47 A): 1 out of 4 assignments used, quality = 0.58: HB2 GLU 113 + HD2 PRO 112 OK 58 65 100 89 3.9-4.9 1268/549=84, ~3801=18, ~3780=16 HG3 GLN 101 - HD2 PRO 412 far 0 98 0 - 8.8-25.5 HB2 GLU 113 - HD2 PRO 412 far 0 65 0 - 9.2-14.6 HG LEU 68 - HD2 PRO 412 far 0 100 0 - 9.7-18.7 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 10 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLN 91 - HD2 PRO 412 far 0 97 0 - 6.5-18.1 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 7.1-11.5 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 7.1-9.1 HG3 PRO 112 - HD2 PRO 412 far 0 100 0 - 7.6-11.5 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 8.8-10.4 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 8.9-11.2 HG LEU 86 - HD2 PRO 412 far 0 81 0 - 9.6-21.4 HG LEU 84 - HD2 PRO 412 far 0 99 0 - 9.7-18.2 HG LEU 87 - HD2 PRO 412 far 0 87 0 - 9.8-18.8 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 9 assignments used, quality = 0.98: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100 HB3 GLU 113 - HD2 PRO 112 far 13 85 15 - 4.5-5.9 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.2-6.8 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 7.6-9.7 HB2 LYS 80 - HD2 PRO 112 far 0 68 0 - 7.7-11.3 QB ARG 46 - HD2 PRO 412 far 0 71 0 - 8.6-18.9 HB3 PRO 112 - HD2 PRO 412 far 0 98 0 - 8.8-12.6 HB3 GLU 113 - HD2 PRO 412 far 0 85 0 - 8.8-14.5 HB2 LYS 80 - HD2 PRO 412 far 0 68 0 - 9.4-19.2 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 2 out of 7 assignments used, quality = 0.99: HB3 LEU 89 + HD2 PRO 112 OK 98 100 100 98 3.4-4.8 3.1/3775=65, ~3758=59...(7) HB3 LEU 62 + HD2 PRO 112 OK 62 92 68 100 4.3-7.8 ~3779=58, ~2265=52...(20) HB3 LEU 65 - HD2 PRO 112 far 6 83 8 - 5.0-8.4 HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 5.9-13.4 HB3 LEU 89 - HD2 PRO 412 far 0 100 0 - 6.1-17.2 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 7.6-9.2 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 5.50 A increased from 4.70 A): 1 out of 5 assignments used, quality = 0.68: QD1 LEU 89 + HD2 PRO 112 OK 68 68 100 100 4.4-5.9 3753/1.8=89...(8) QD2 LEU 93 - HD2 PRO 112 far 12 99 13 - 4.9-7.7 QD1 LEU 89 - HD2 PRO 412 far 2 68 3 - 5.2-16.4 QD2 LEU 93 - HD2 PRO 412 far 0 99 0 - 7.4-16.4 QD1 LEU 45 - HD2 PRO 412 far 0 57 0 - 8.5-23.2 Violated in 8 structures by 0.10 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 0 out of 9 assignments used, quality = 0.00: QD2 LEU 89 - HG3 PRO 112 far 11 90 13 - 3.4-6.6 QD1 LEU 65 - HG3 PRO 112 far 8 100 8 - 2.5-6.7 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 4.6-10.0 QD1 LEU 65 - HG3 PRO 412 far 0 100 0 - 5.0-10.8 QD2 LEU 89 - HG3 PRO 412 far 0 90 0 - 5.4-13.5 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 6.6-8.9 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 6.9-14.6 QD2 LEU 45 - HG3 PRO 412 far 0 73 0 - 7.7-20.2 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 8.8-15.1 Violated in 20 structures by 1.83 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 10 assignments used, quality = 1.00: QG1 VAL 88 + HG3 PRO 112 OK 100 100 100 100 1.3-3.6 3796/2.3=59, 3794/2.3=58...(15) QD1 LEU 93 - HG3 PRO 412 far 0 60 0 - 4.3-16.4 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 5.5-10.1 QG1 VAL 88 - HG3 PRO 412 far 0 100 0 - 6.0-9.3 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 6.5-10.4 QD2 LEU 86 - HG3 PRO 412 far 0 90 0 - 6.9-16.5 HB3 LEU 96 - HG3 PRO 412 far 0 93 0 - 7.4-20.2 HB3 LEU 96 - HG3 PRO 112 far 0 93 0 - 8.1-15.6 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 8.3-9.5 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 8.8-10.0 Violated in 3 structures by 0.01 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 5.34 A increased from 4.28 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 88 + HG3 PRO 112 OK 99 99 100 100 3.4-5.5 2.1/3777=100...(10) QG2 VAL 88 - HG3 PRO 412 far 0 99 0 - 7.0-10.6 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 8.7-10.7 Violated in 4 structures by 0.08 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 1 out of 8 assignments used, quality = 0.30: HG LEU 62 + HG3 PRO 112 OK 30 63 48 100 2.9-6.0 2.1/3747=55, ~2265=50...(21) HB3 LEU 65 - HG3 PRO 112 far 11 90 13 - 3.2-7.6 HB3 LEU 93 - HG3 PRO 412 far 7 100 8 - 3.7-19.7 HG LEU 62 - HG3 PRO 412 far 3 63 5 - 4.3-9.8 HB3 LEU 93 - HG3 PRO 112 far 0 100 0 - 5.5-12.8 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 7.0-10.6 HB3 LEU 65 - HG3 PRO 412 far 0 90 0 - 7.9-12.2 HB3 LEU 45 - HG3 PRO 412 far 0 71 0 - 8.6-23.8 Violated in 14 structures by 0.83 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 2 out of 17 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 OK 38 96 43 94 4.1-4.8 3.0/3814=40, ~549=28...(13) HA3 GLY 94 - HG3 PRO 412 far 8 78 10 - 2.4-20.6 HA ARG 48 - HG3 PRO 412 far 2 73 3 - 3.1-18.3 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 4.6-6.4 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 4.8-7.7 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 6.3-8.7 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 6.5-11.7 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 6.6-15.2 HA GLU 113 - HG3 PRO 412 far 0 96 0 - 6.8-10.7 HA ARG 48 - HG3 PRO 112 far 0 73 0 - 7.1-13.3 HD3 PRO 112 - HG3 PRO 412 far 0 100 0 - 7.8-11.4 HA GLU 81 - HG3 PRO 412 far 0 76 0 - 8.7-16.3 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.8-9.1 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 9.3-11.3 HA3 GLY 94 - HG3 PRO 112 far 0 78 0 - 9.4-14.5 HD2 PRO 97 - HG3 PRO 412 far 0 99 0 - 9.7-21.1 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 6 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLN 64 - HG3 PRO 412 far 0 93 0 - 5.0-15.7 HA PHE 50 - HG3 PRO 412 far 0 99 0 - 6.4-18.0 HD2 PRO 112 - HG3 PRO 412 far 0 100 0 - 7.6-11.5 HA GLN 64 - HG3 PRO 112 far 0 93 0 - 8.4-12.3 HA PHE 50 - HG3 PRO 112 far 0 99 0 - 9.0-16.2 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 1 out of 15 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 113 - HG2 PRO 112 far 14 96 15 - 4.2-6.0 HA ARG 66 - HG2 PRO 112 far 12 97 13 - 3.3-6.1 HA LEU 62 - HG2 PRO 112 poor 12 60 20 - 3.9-5.6 HA3 GLY 94 - HG2 PRO 412 far 4 78 5 - 3.9-20.9 HA ARG 48 - HG2 PRO 412 far 2 73 3 - 4.0-19.2 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 5.6-8.5 HA GLU 113 - HG2 PRO 412 far 0 96 0 - 6.7-11.5 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 7.7-15.0 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 7.7-12.0 HA LYS 80 - HG2 PRO 112 far 0 83 0 - 8.3-11.0 HA ARG 48 - HG2 PRO 112 far 0 73 0 - 8.3-12.0 HD3 PRO 112 - HG2 PRO 412 far 0 100 0 - 8.5-11.9 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 8.9-9.3 HA GLU 81 - HG2 PRO 412 far 0 76 0 - 9.3-17.6 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 6 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA PHE 50 - HG2 PRO 412 far 0 99 0 - 5.6-18.9 HA GLN 64 - HG2 PRO 412 far 0 93 0 - 6.5-16.2 HA GLN 64 - HG2 PRO 112 far 0 93 0 - 7.6-11.2 HD2 PRO 112 - HG2 PRO 412 far 0 100 0 - 7.9-12.8 HA PHE 50 - HG2 PRO 112 far 0 99 0 - 8.9-15.1 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 1 out of 15 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 85 - HG2 PRO 112 far 2 81 3 - 4.2-6.4 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 5.9-10.1 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 6.3-8.6 QB GLU 67 - HG2 PRO 412 far 0 83 0 - 6.5-15.0 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 7.0-9.8 HB2 PRO 112 - HG2 PRO 412 far 0 100 0 - 7.1-10.1 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 7.1-9.9 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 7.7-10.0 HB2 GLU 60 - HG2 PRO 412 far 0 73 0 - 8.5-16.1 QB PRO 75 - HG2 PRO 112 far 0 95 0 - 8.8-11.5 QB GLN 105 - HG2 PRO 412 far 0 99 0 - 9.0-22.4 QB GLU 85 - HG2 PRO 412 far 0 81 0 - 9.4-14.0 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 9.4-13.4 QB GLU 114 - HG2 PRO 412 far 0 96 0 - 9.8-15.3 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 12 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-2.3 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 5.0-7.3 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 5.8-8.5 HB3 GLU 113 - HG2 PRO 412 far 0 85 0 - 6.2-12.2 HB2 LYS 80 - HG2 PRO 112 far 0 68 0 - 7.5-11.1 HB3 PRO 112 - HG2 PRO 412 far 0 98 0 - 7.5-10.7 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.8-8.9 QB ARG 46 - HG2 PRO 412 far 0 71 0 - 7.9-19.2 HB2 LYS 80 - HG2 PRO 412 far 0 68 0 - 8.6-17.7 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 8.9-12.5 HG LEU 96 - HG2 PRO 112 far 0 71 0 - 8.9-13.5 HG LEU 96 - HG2 PRO 412 far 0 71 0 - 9.6-18.2 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 10 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 91 - HG2 PRO 412 far 0 97 0 - 4.6-16.7 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 5.7-9.7 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 5.9-9.0 HG3 PRO 112 - HG2 PRO 412 far 0 100 0 - 6.3-10.1 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 8.8-10.4 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 9.0-11.4 HG LEU 87 - HG2 PRO 412 far 0 87 0 - 9.1-17.9 HG LEU 84 - HG2 PRO 412 far 0 99 0 - 9.3-16.4 HG LEU 86 - HG2 PRO 412 far 0 81 0 - 9.4-20.0 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 7 assignments used, quality = 0.24: HB3 LEU 65 + HG2 PRO 112 OK 24 98 28 87 3.3-6.2 2364/3789=46...(5) HB3 LEU 89 - HG2 PRO 112 poor 18 71 25 - 4.6-5.9 HB3 LEU 93 - HG2 PRO 412 far 0 97 0 - 5.1-19.7 HB3 LEU 89 - HG2 PRO 412 far 0 71 0 - 5.3-15.2 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 6.6-12.5 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 8.1-10.0 HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 8.4-13.0 Violated in 19 structures by 1.41 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 3.1-4.2 3149=99, 2.1/3789=90...(11) QG2 VAL 88 - HG2 PRO 412 far 0 99 0 - 7.9-10.4 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 8.3-11.1 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 10 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 1.4-2.3 3777/1.8=90, 2.1/3149=79...(14) QD1 LEU 93 - HG2 PRO 412 far 0 60 0 - 5.7-16.8 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 6.1-9.9 QD2 LEU 86 - HG2 PRO 412 far 0 90 0 - 7.1-17.0 QG1 VAL 88 - HG2 PRO 412 far 0 100 0 - 7.2-9.4 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 7.8-9.5 HB3 LEU 96 - HG2 PRO 412 far 0 93 0 - 8.4-20.2 HB3 LEU 96 - HG2 PRO 112 far 0 93 0 - 8.5-15.9 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 8.7-10.1 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 5.44 A increased from 4.58 A): 1 out of 8 assignments used, quality = 0.89: QD1 LEU 65 + HG2 PRO 112 OK 89 92 98 100 2.8-5.8 3.1/3787=84...(7) QD1 LEU 87 - HG2 PRO 112 poor 20 60 33 - 5.4-8.8 QD2 LEU 93 - HG2 PRO 112 far 8 60 13 - 5.0-8.1 QD1 LEU 65 - HG2 PRO 412 far 2 92 3 - 5.5-11.2 QD1 LEU 84 - HG2 PRO 112 far 0 60 0 - 6.6-8.1 QD2 LEU 93 - HG2 PRO 412 far 0 60 0 - 7.1-14.5 QD1 LEU 87 - HG2 PRO 412 far 0 60 0 - 7.3-15.4 QD1 LEU 84 - HG2 PRO 412 far 0 60 0 - 9.3-14.9 Violated in 2 structures by 0.05 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.46 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + HB3 PRO 112 OK 96 96 100 100 2.7-4.5 2.1/2265=88, 3792/1.8=68...(26) QD1 LEU 62 - HB3 PRO 412 far 7 96 8 - 4.7-6.4 Violated in 3 structures by 0.02 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.88: QD1 LEU 62 + HB2 PRO 112 OK 85 85 100 100 1.8-3.4 2.1/2266=65, 3791/1.8=63...(27) QD1 LEU 62 + HB2 PRO 412 OK 22 85 30 87 3.2-6.1 ~8266=47, ~8268=43...(10) Violated in 0 structures by 0.00 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 5.10 A increased from 4.08 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PRO 112 OK 100 100 100 100 2.5-5.2 8282/3794=77...(10) QD2 LEU 89 + HB2 PRO 112 OK 47 90 53 99 3.3-6.0 3744/2.3=73, ~3753=47...(11) QD1 LEU 65 - HB2 PRO 412 far 5 100 5 - 4.6-10.0 QD2 LEU 89 - HB2 PRO 412 far 0 90 0 - 6.2-12.9 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 6.5-10.5 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 6.9-10.7 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 8.1-14.9 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 8.3-10.0 QD2 LEU 45 - HB2 PRO 412 far 0 73 0 - 9.6-19.8 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 13 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 1.8-3.2 3796/1.8=76, 3777/2.3=74...(17) QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 5.2-9.3 QD1 LEU 93 - HB2 PRO 412 far 0 60 0 - 5.2-16.0 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 6.2-13.5 HB3 LEU 96 - HB2 PRO 412 far 0 93 0 - 6.3-18.3 QG1 VAL 88 - HB2 PRO 412 far 0 100 0 - 6.7-9.3 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 7.8-9.1 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 8.4-9.2 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 8.6-10.6 QD2 LEU 86 - HB2 PRO 412 far 0 90 0 - 8.8-16.6 QD1 ILE 100 - HB2 PRO 412 far 0 68 0 - 9.4-15.6 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 9.6-12.8 QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 9.8-12.9 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 8 assignments used, quality = 0.99: QD1 LEU 65 + HB3 PRO 112 OK 99 100 100 99 2.7-4.3 2361/2265=60...(10) QD2 LEU 89 + HB3 PRO 112 OK 41 90 48 96 2.1-5.3 3744/2.3=62, ~3753=33...(11) QD1 LEU 65 - HB3 PRO 412 far 0 100 0 - 5.8-11.1 QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 6.0-9.1 QD2 LEU 89 - HB3 PRO 412 far 0 90 0 - 7.5-13.7 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 7.6-9.8 QD1 LEU 87 - HB3 PRO 412 far 0 93 0 - 8.9-16.2 QD2 LEU 45 - HB3 PRO 412 far 0 73 0 - 9.5-21.2 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 11 assignments used, quality = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.5-2.7 3794/1.8=74, 3777/2.3=73...(19) QD1 LEU 93 - HB3 PRO 112 far 5 60 8 - 4.1-8.4 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 6.1-13.8 QD1 LEU 93 - HB3 PRO 412 far 0 60 0 - 6.5-16.4 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 7.8-8.9 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 7.8-9.3 QG1 VAL 88 - HB3 PRO 412 far 0 100 0 - 7.8-10.2 HB3 LEU 96 - HB3 PRO 412 far 0 93 0 - 7.9-19.0 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 8.7-9.5 QD2 LEU 86 - HB3 PRO 412 far 0 90 0 - 8.9-17.6 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 9.9-13.4 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 8 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLN 91 - HB2 PRO 412 far 0 97 0 - 4.6-14.9 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 5.1-9.2 HG3 PRO 112 - HB2 PRO 412 far 0 100 0 - 6.2-9.6 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 8.0-11.2 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 9.8-12.1 HB ILE 100 - HB2 PRO 112 far 0 96 0 - 9.9-14.2 HG LEU 84 - HB2 PRO 412 far 0 99 0 - 9.9-16.9 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 12 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 3.7-11.2 HB2 LEU 93 - HB2 PRO 412 far 0 89 0 - 4.5-18.8 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 4.5-6.3 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 4.7-6.8 HB3 GLU 113 - HB2 PRO 412 far 0 100 0 - 6.2-11.2 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 6.9-9.2 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 7.0-9.8 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.6-8.5 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 7.6-10.9 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.2-9.6 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 9.4-11.8 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 6 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLN 64 - HB3 PRO 412 far 0 93 0 - 6.2-15.6 HA PHE 50 - HB3 PRO 412 far 0 99 0 - 6.6-18.0 HA GLN 64 - HB3 PRO 112 far 0 93 0 - 7.5-11.0 HD2 PRO 112 - HB3 PRO 412 far 0 100 0 - 8.8-12.6 HA PHE 50 - HB3 PRO 112 far 0 99 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 2 out of 16 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 62 + HB3 PRO 112 OK 52 60 90 96 2.8-4.7 4.0/2265=57, 4.0/3791=48...(13) HA3 GLY 94 - HB3 PRO 412 far 8 78 10 - 3.3-20.0 HA ARG 66 - HB3 PRO 112 far 2 97 3 - 4.6-8.1 HA GLU 113 - HB3 PRO 112 far 0 96 0 - 5.5-5.6 HA ARG 48 - HB3 PRO 412 far 0 73 0 - 5.8-18.9 HA GLU 113 - HB3 PRO 412 far 0 96 0 - 6.2-10.5 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 7.4-11.9 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 7.7-10.1 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 7.8-11.4 HA LEU 62 - HB3 PRO 412 far 0 60 0 - 7.9-11.7 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 8.8-9.4 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 9.0-15.6 HD2 PRO 97 - HB3 PRO 412 far 0 99 0 - 9.3-20.3 HD3 PRO 112 - HB3 PRO 412 far 0 100 0 - 9.5-12.9 HA VAL 104 - HB3 PRO 112 far 0 95 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 3 out of 19 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 92 96 100 96 3.9-4.2 3.6/3807=32...(14) HA LEU 62 + HB2 PRO 112 OK 47 60 88 90 2.7-4.7 4.0/2266=42, 4.0/3792=37...(12) HA3 GLY 94 - HB2 PRO 412 far 8 78 10 - 2.0-19.1 HA ARG 48 - HB2 PRO 412 far 0 73 0 - 4.9-17.3 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 5.2-7.9 HA GLU 113 - HB2 PRO 412 far 0 96 0 - 5.8-9.8 HA LEU 62 - HB2 PRO 412 far 0 60 0 - 6.1-10.5 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 7.5-15.2 HA ARG 48 - HB2 PRO 112 far 0 73 0 - 8.0-12.0 HD2 PRO 97 - HB2 PRO 412 far 0 99 0 - 8.1-19.1 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 8.3-10.4 HA3 GLY 94 - HB2 PRO 112 far 0 78 0 - 8.5-12.7 HD3 PRO 112 - HB2 PRO 412 far 0 100 0 - 8.8-11.6 HD3 PRO 58 - HB2 PRO 112 far 0 100 0 - 9.3-11.8 HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 9.5-14.8 QA GLY 128 - HB3 PRO 338 far 0 48 0 - 9.7-47.5 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.7-10.0 HA VAL 104 - HB2 PRO 112 far 0 95 0 - 10.0-13.4 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 6 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 4.0-4.0 3.0=100 HA GLN 64 - HB2 PRO 412 far 2 93 3 - 4.5-15.1 HA PHE 50 - HB2 PRO 412 far 0 99 0 - 6.4-16.5 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 7.2-11.0 HA PHE 50 - HB2 PRO 112 far 0 99 0 - 8.2-14.4 HD2 PRO 112 - HB2 PRO 412 far 0 100 0 - 8.3-11.8 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 5 assignments used, quality = 0.95: H GLU 114 + HA PRO 112 OK 95 96 100 100 3.9-5.0 535/3.5=85, 534/3804=76...(7) H LEU 118 - HA PRO 112 far 0 90 0 - 6.6-8.4 H ALA 61 - HA PRO 112 far 0 63 0 - 7.1-9.2 H ALA 61 - HA PRO 412 far 0 63 0 - 8.3-13.5 H GLU 114 - HA PRO 412 far 0 96 0 - 9.9-15.4 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 2 assignments used, quality = 0.94: H ALA 115 + HA PRO 112 OK 94 98 100 96 3.2-3.9 564/3.5=57, 2.9/3742=51...(8) H VAL 104 - HA PRO 112 far 0 97 0 - 8.4-12.2 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 = 0.95: H ALA 116 + HA PRO 112 OK 79 81 100 98 2.5-4.9 565/3804=54, 3.7/3742=46...(12) H LEU 89 + HA PRO 112 OK 75 85 90 99 3.8-5.0 3166/3743=55...(9) Violated in 0 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.50 A increased from 5.29 A): 1 out of 6 assignments used, quality = 0.95: H GLU 114 + HB2 PRO 112 OK 95 99 98 98 4.9-6.1 535/3.9=89, 3803/2.3=60...(4) H ALA 43 - HB3 PRO 38 lone 1 59 90 1 4.9-6.1 H LEU 118 - HB2 PRO 112 far 0 100 0 - 8.3-9.9 H GLU 114 - HB2 PRO 412 far 0 99 0 - 8.8-13.0 HE21 GLN 71 - HB2 PRO 412 far 0 63 0 - 9.5-20.1 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 9.6-12.5 Violated in 14 structures by 0.18 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 3.9-4.3 3.9=100 H VAL 88 - HB3 PRO 112 far 0 89 0 - 5.4-6.6 H GLU 113 - HB3 PRO 412 far 0 93 0 - 7.5-11.8 H GLY 110 - HB3 PRO 112 far 0 73 0 - 7.8-8.4 H VAL 88 - HB3 PRO 412 far 0 89 0 - 9.8-15.7 Violated in 1 structures by 0.01 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.0-3.5 3.5=100 H GLY 110 - HA PRO 112 far 0 73 0 - 6.2-6.7 H VAL 88 - HA PRO 112 far 0 89 0 - 6.6-8.1 H GLU 113 - HA PRO 412 far 0 93 0 - 7.9-13.4 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 5 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 2.9-3.7 3.9=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 5.8-7.9 H GLU 113 - HB2 PRO 412 far 0 93 0 - 6.7-10.9 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.6-9.0 H VAL 88 - HB2 PRO 412 far 0 89 0 - 8.6-14.2 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 7 assignments used, quality = 1.00: H LEU 89 + HG2 PRO 112 OK 100 100 100 100 3.4-4.5 470/2.3=79, 4.1/3149=61...(9) H ALA 116 - HG2 PRO 112 far 0 100 0 - 6.0-8.0 H LEU 68 - HG2 PRO 112 far 0 100 0 - 7.1-10.4 H LEU 89 - HG2 PRO 412 far 0 100 0 - 7.2-13.8 H GLN 59 - HG2 PRO 112 far 0 85 0 - 8.9-11.8 H LEU 68 - HG2 PRO 412 far 0 100 0 - 9.5-16.1 H GLN 59 - HG2 PRO 412 far 0 85 0 - 9.8-13.8 Violated in 6 structures by 0.04 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 2.3-4.2 549/2.3=84, 3814/1.8=80...(10) H VAL 88 - HG2 PRO 112 far 4 89 5 - 4.7-6.2 H GLU 113 - HG2 PRO 412 far 0 93 0 - 6.8-12.5 H VAL 88 - HG2 PRO 412 far 0 89 0 - 8.0-15.0 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.5-9.1 Violated in 1 structures by 0.02 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 5.50 A increased from 4.67 A): 1 out of 8 assignments used, quality = 0.97: H LEU 89 + HG3 PRO 112 OK 97 97 100 100 1.6-5.7 1129/1.8=95, 4.1/3777=83...(7) H ALA 116 - HG3 PRO 112 poor 19 96 20 - 5.6-7.4 H LEU 89 - HG3 PRO 412 far 0 97 0 - 7.1-13.4 H LEU 68 - HG3 PRO 112 far 0 100 0 - 7.7-12.0 H LEU 68 - HG3 PRO 412 far 0 100 0 - 7.8-16.5 H GLN 59 - HG3 PRO 112 far 0 63 0 - 8.6-11.5 H GLN 59 - HG3 PRO 412 far 0 63 0 - 9.6-14.2 H ALA 116 - HG3 PRO 412 far 0 96 0 - 9.8-13.7 Violated in 14 structures by 0.15 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 1.9-4.0 549/2.3=84, 3812/1.8=78...(10) H VAL 88 - HG3 PRO 112 far 13 89 15 - 3.5-7.7 H GLU 113 - HG3 PRO 412 far 0 93 0 - 6.7-11.2 H VAL 88 - HG3 PRO 412 far 0 89 0 - 7.2-14.2 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.4-8.8 H GLY 110 - HG3 PRO 412 far 0 73 0 - 9.9-17.3 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 5 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-2.7 549=92, 3814/2.3=79...(11) H VAL 88 - HD2 PRO 112 far 11 89 13 - 5.1-7.3 H GLY 110 - HD2 PRO 112 far 0 73 0 - 6.7-7.2 H VAL 88 - HD2 PRO 412 far 0 89 0 - 8.4-16.3 H GLU 113 - HD2 PRO 412 far 0 93 0 - 8.9-13.4 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 5 assignments used, quality = 0.98: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-3.9 549/1.8=93, 3814/2.3=82...(10) H VAL 88 + HD3 PRO 112 OK 72 89 100 82 4.7-5.5 4.7/470=40, 4.0/8202=29...(6) H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.4-7.0 H GLU 113 - HD3 PRO 412 far 0 93 0 - 8.5-13.5 H VAL 88 - HD3 PRO 412 far 0 89 0 - 9.6-17.1 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 5.16 A increased from 4.34 A): 1 out of 7 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 2.9-5.1 3828/3.0=91, 3819/1.8=85...(5) HE21 GLN 71 - HG2 GLU 413 far 6 83 8 - 4.6-21.2 H GLU 85 - HG2 GLU 113 far 0 60 0 - 6.5-11.9 H LEU 118 - HG2 GLU 113 far 0 97 0 - 7.1-10.1 H GLU 85 - HG2 GLU 413 far 0 60 0 - 7.8-14.8 H GLU 114 - HG2 GLU 413 far 0 93 0 - 9.4-15.9 H GLN 82 - HG2 GLU 113 far 0 99 0 - 10.0-14.5 Violated in 1 structures by 0.00 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.62 A increased from 4.11 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 1.7-4.7 4.9=83, 1268/3.0=82...(12) H GLU 113 - HG2 GLU 413 far 0 93 0 - 6.6-13.7 H VAL 88 - HG2 GLU 413 far 0 89 0 - 7.3-12.7 H VAL 88 - HG2 GLU 113 far 0 89 0 - 7.4-13.3 H GLY 110 - HG2 GLU 413 far 0 73 0 - 7.8-18.2 H GLY 110 - HG2 GLU 113 far 0 73 0 - 8.2-11.2 Violated in 3 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 4.95 A increased from 4.40 A): 1 out of 8 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 2.1-5.1 3828/3.0=87, 3.6/1431=84...(5) H LEU 118 - HG3 GLU 113 far 2 97 3 - 5.4-9.7 HE21 GLN 71 - HG3 GLU 413 far 2 83 3 - 5.4-21.6 H GLU 85 - HG3 GLU 113 far 2 60 3 - 5.4-12.3 H GLU 85 - HG3 GLU 413 far 0 60 0 - 8.7-14.1 H GLN 82 - HG3 GLU 113 far 0 99 0 - 9.0-15.1 H GLU 114 - HG3 GLU 413 far 0 93 0 - 9.3-16.3 HE21 GLN 71 - HG3 GLU 113 far 0 83 0 - 9.9-20.2 Violated in 2 structures by 0.01 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.41 A increased from 4.15 A): 1 out of 6 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 1.7-4.5 1267=100, 1268/3.0=83...(11) H VAL 88 - HG3 GLU 113 far 0 68 0 - 6.6-13.1 H GLU 113 - HG3 GLU 413 far 0 100 0 - 6.6-14.1 H GLY 110 - HG3 GLU 413 far 0 92 0 - 6.8-19.0 H VAL 88 - HG3 GLU 413 far 0 68 0 - 7.2-13.1 H GLY 110 - HG3 GLU 113 far 0 92 0 - 7.7-11.3 Violated in 3 structures by 0.01 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 10 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.7-2.9 3.0=100 H VAL 88 - HA ARG 66 far 5 46 10 - 4.2-5.4 H GLU 113 - HA ARG 66 far 0 49 0 - 5.9-9.9 H GLU 113 - HA ARG 366 far 0 49 0 - 7.6-17.1 H VAL 88 - HA GLU 413 far 0 89 0 - 8.0-13.6 H GLU 113 - HA GLU 413 far 0 93 0 - 8.1-12.5 H GLY 110 - HA GLU 113 far 0 73 0 - 8.3-9.7 H GLY 110 - HA GLU 413 far 0 73 0 - 8.5-18.5 H VAL 88 - HA GLU 113 far 0 89 0 - 8.9-11.5 H VAL 88 - HA ARG 366 far 0 46 0 - 9.7-16.4 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 7 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.6 3.6=100 HE21 GLN 71 - HA GLU 413 far 0 63 0 - 5.7-22.1 H LEU 118 - HA GLU 113 far 0 100 0 - 6.4-7.4 H GLU 114 - HA ARG 366 far 0 56 0 - 7.5-19.6 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.7-8.7 H GLU 114 - HA ARG 66 far 0 56 0 - 7.8-12.5 H GLN 82 - HA ARG 66 far 0 49 0 - 8.7-9.6 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 13 assignments used, quality = 0.70: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.4-3.5 3.6=100 QE PHE 47 + HA ARG 66 OK 32 34 100 95 3.4-4.6 316/8234=50, 91/8158=34...(11) H GLU 67 - HA GLU 413 far 15 99 15 - 4.4-17.1 QE PHE 47 - HA ARG 366 far 0 34 0 - 6.2-16.4 QE PHE 47 - HA GLU 413 far 0 71 0 - 6.3-12.5 H GLU 67 - HA GLU 113 far 0 99 0 - 6.8-13.1 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 7.6-9.1 HH2 TRP 72 - HA ARG 366 far 0 57 0 - 7.8-21.8 QE PHE 47 - HA GLU 113 far 0 71 0 - 8.5-11.9 HZ2 TRP 72 - HA ARG 366 far 0 28 0 - 9.0-23.2 HH2 TRP 72 - HA GLU 413 far 0 100 0 - 9.1-17.8 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 9.2-10.7 H GLU 67 - HA ARG 366 far 0 56 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.35 A increased from 4.09 A): 2 out of 8 assignments used, quality = 0.87: H ALA 116 + HA GLU 113 OK 80 81 100 99 3.3-4.2 2.9/3842=76, 544/3.0=47...(13) H LEU 68 + HA ARG 66 OK 33 49 70 95 4.1-5.3 217/3.6=68, 959/8158=51...(7) H LEU 89 - HA ARG 66 far 1 43 3 - 4.8-6.8 H LEU 68 - HA GLU 413 far 0 93 0 - 5.4-18.1 H LEU 89 - HA GLU 113 far 0 85 0 - 7.5-8.8 H LEU 89 - HA GLU 413 far 0 85 0 - 8.0-13.5 H LEU 68 - HA GLU 113 far 0 93 0 - 8.8-14.9 H ALA 116 - HA GLU 413 far 0 81 0 - 8.9-14.5 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 5 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.7-2.8 3.0=100 H ARG 66 - HA GLU 413 far 0 98 0 - 4.8-14.9 H ARG 66 - HA GLU 113 far 0 98 0 - 5.5-10.5 H GLU 81 - HA ARG 66 far 0 37 0 - 8.3-9.2 H ARG 66 - HA ARG 366 far 0 54 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 4.02 A increased from 3.79 A): 2 out of 14 assignments used, quality = 0.87: H GLU 114 + HB3 GLU 113 OK 76 76 100 100 2.2-3.9 4.2=85, 2922/1.8=85...(5) H GLN 82 + HB3 GLU 81 OK 46 47 100 98 3.3-3.9 4.4=76, 1058/3.0=62...(4) HE21 GLN 71 - HB3 GLU 413 far 0 97 0 - 4.8-23.2 H GLU 85 - HB3 GLU 81 far 0 33 0 - 4.8-5.8 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.1-8.7 H GLU 114 - HB3 GLU 81 far 0 30 0 - 7.6-11.4 H GLU 85 - HB3 GLU 113 far 0 83 0 - 8.0-11.3 H GLN 82 - HB3 GLU 381 far 0 47 0 - 8.0-21.7 H ALA 42 - HB3 GLU 381 far 0 30 0 - 8.1-29.0 H GLU 85 - HB3 GLU 381 far 0 33 0 - 8.8-18.7 H ALA 43 - HB3 GLU 381 far 0 46 0 - 8.9-26.6 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.1-11.4 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 9.4-11.3 H GLU 85 - HB3 GLU 413 far 0 83 0 - 9.5-16.2 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 10 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.5-3.6 1268/1.8=88, 4.0=82...(10) H VAL 88 - HB3 GLU 413 far 0 68 0 - 6.5-14.0 H GLY 110 - HB3 GLU 413 far 0 92 0 - 6.5-19.8 H GLY 110 - HB3 GLU 113 far 0 92 0 - 7.1-10.2 H GLU 113 - HB3 GLU 81 far 0 46 0 - 7.3-9.6 H GLY 110 - HB3 GLU 81 far 0 39 0 - 7.5-12.3 H VAL 88 - HB3 GLU 381 far 0 26 0 - 7.8-19.8 H GLU 113 - HB3 GLU 413 far 0 100 0 - 8.8-14.3 H VAL 88 - HB3 GLU 81 far 0 26 0 - 9.2-10.4 H VAL 88 - HB3 GLU 113 far 0 68 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 1 out of 13 assignments used, quality = 0.88: H GLU 114 + HB2 GLU 113 OK 88 93 100 95 2.1-3.8 4.2=65, 535/4.0=43...(5) H GLN 82 - HB2 GLU 81 far 3 65 5 - 3.8-4.4 H GLU 85 - HB2 GLU 81 far 0 33 0 - 4.9-5.7 HE21 GLN 71 - HB2 GLU 413 far 0 83 0 - 4.9-23.5 H GLN 82 - HB2 GLU 381 far 0 65 0 - 6.9-21.8 H GLU 85 - HB2 GLU 113 far 0 60 0 - 7.0-10.1 H GLU 114 - HB2 GLU 81 far 0 57 0 - 7.1-10.9 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.6-8.9 H GLU 85 - HB2 GLU 381 far 0 33 0 - 7.7-19.0 H ALA 43 - HB2 GLU 381 far 0 56 0 - 7.7-25.8 H LEU 118 - QB GLU 399 far 0 54 0 - 8.2-23.8 H GLN 82 - HB2 GLU 113 far 0 99 0 - 9.7-12.7 H GLU 85 - HB2 GLU 413 far 0 60 0 - 9.8-16.9 Violated in 2 structures by 0.01 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 11 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-2.9 4.0=82, 3827/1.8=71...(10) H GLU 113 - HB2 GLU 81 far 0 57 0 - 7.0-9.3 H VAL 88 - HB2 GLU 381 far 0 53 0 - 7.0-18.5 H GLY 110 - HB2 GLU 113 far 0 73 0 - 7.4-9.1 H GLY 110 - HB2 GLU 413 far 0 73 0 - 7.5-20.7 H GLY 110 - HB2 GLU 81 far 0 42 0 - 7.9-12.7 H VAL 88 - HB2 GLU 413 far 0 89 0 - 7.9-15.0 H VAL 88 - HB2 GLU 113 far 0 89 0 - 8.2-11.8 H GLU 113 - HB2 GLU 413 far 0 93 0 - 9.2-14.4 H GLU 113 - HB2 GLU 381 far 0 57 0 - 9.2-19.5 H VAL 88 - HB2 GLU 81 far 0 53 0 - 9.4-10.4 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 6 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.1-3.6 3.7=100 H ARG 66 - HB3 GLU 413 far 11 89 13 - 3.3-15.9 H ARG 66 - HB3 GLU 113 far 0 89 0 - 5.3-12.1 H GLU 81 - HB3 GLU 381 far 0 39 0 - 5.5-22.7 H GLU 81 - HB3 GLU 113 far 0 92 0 - 9.9-13.2 H ARG 66 - HB3 GLU 381 far 0 37 0 - 10.0-17.1 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 6 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.3-3.3 3.7=100 H ARG 66 - HB2 GLU 113 far 2 98 3 - 4.1-11.9 H ARG 66 - HB2 GLU 413 far 2 98 3 - 4.1-16.8 H GLU 81 - HB2 GLU 381 far 0 43 0 - 4.6-22.8 H ARG 66 - HB2 GLU 381 far 0 63 0 - 8.8-17.1 H GLU 81 - HB2 GLU 113 far 0 76 0 - 8.8-12.3 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 5.50 A increased from 4.95 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 62 + HG2 GLU 113 OK 89 99 90 100 3.2-6.4 2.1/3840=86, 3835/1.8=81...(9) QD1 LEU 62 - HG2 GLU 413 far 12 99 13 - 3.6-9.7 Violated in 10 structures by 0.23 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.50 A increased from 5.18 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 62 + HG2 GLU 113 OK 92 100 93 100 2.3-6.0 2.1/3840=86, 2.1/3832=79...(7) QD2 LEU 62 + HG2 GLU 413 OK 20 100 63 32 2.1-7.8 3834/1.8=11, 3836/492=9...(4) QD1 LEU 73 - HG2 GLU 413 far 0 98 0 - 8.0-15.7 QD1 LEU 73 - HG2 GLU 113 far 0 98 0 - 8.3-15.4 HB3 ARG 44 - HG2 GLU 413 far 0 100 0 - 8.9-20.8 Violated in 1 structures by 0.04 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 5.50 A increased from 4.95 A): 1 out of 5 assignments used, quality = 0.92: QD2 LEU 62 + HG3 GLU 113 OK 92 95 98 100 2.5-5.8 2.1/3835=81, ~3840=67...(7) QD2 LEU 62 - HG3 GLU 413 poor 15 95 68 23 2.8-7.3 3833/1.8=14, 3836/491=9 QD1 LEU 73 - HG3 GLU 113 far 0 87 0 - 8.6-15.1 QD1 LEU 73 - HG3 GLU 413 far 0 87 0 - 9.2-15.3 HB3 ARG 44 - HG3 GLU 413 far 0 100 0 - 9.7-21.2 Violated in 7 structures by 0.13 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 5.39 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 62 + HG3 GLU 113 OK 89 89 100 100 2.5-5.9 1619/3839=77...(9) QD1 LEU 62 - HG3 GLU 413 far 13 89 15 - 3.2-8.4 Violated in 3 structures by 0.07 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 5.04 A increased from 4.24 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 62 + HA GLU 113 OK 100 100 100 100 3.2-5.0 2.1/3837=88, 2316/3.0=73...(15) QD2 LEU 62 + HA ARG 66 OK 41 57 73 100 3.9-6.5 8209/2.5=93...(12) QD2 LEU 62 + HA GLU 413 OK 25 100 50 49 3.5-7.4 2260/8304=15...(10) QD1 LEU 73 - HA ARG 66 poor 18 54 55 61 4.5-7.9 3148/8234=28...(5) QD2 LEU 62 - HA ARG 366 far 3 57 5 - 5.4-10.9 HB3 ARG 44 - HA ARG 366 far 0 57 0 - 9.0-25.3 Violated in 0 structures by 0.00 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 4.44 A increased from 3.95 A): 1 out of 5 assignments used, quality = 0.98: QD1 LEU 62 + HA GLU 113 OK 98 99 100 100 1.8-4.6 8301/3842=72...(18) QD1 LEU 62 - HA GLU 413 far 7 99 8 - 2.9-8.4 QD1 LEU 62 - HA ARG 366 far 0 55 0 - 5.3-10.3 QD1 LEU 62 - HA ARG 66 far 0 55 0 - 6.5-8.8 Violated in 1 structures by 0.01 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.50 A increased from 4.88 A): 1 out of 6 assignments used, quality = 0.82: QB ALA 116 + HG2 GLU 113 OK 82 93 88 100 4.1-6.1 3839/1.8=93...(4) HG3 GLN 91 - HG2 GLU 413 far 0 87 0 - 6.2-15.7 QB ALA 116 - HG2 GLU 413 far 0 93 0 - 7.0-12.3 HG3 GLN 91 - HG2 GLU 113 far 0 87 0 - 7.6-16.4 QG2 THR 56 - HG2 GLU 113 far 0 78 0 - 7.7-14.7 QG2 THR 56 - HG2 GLU 413 far 0 78 0 - 8.7-15.6 Violated in 15 structures by 0.34 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.46: QB ALA 116 + HG3 GLU 113 OK 46 100 48 96 3.6-5.7 3842/1431=70...(5) HG3 GLN 91 - HG3 GLU 413 far 2 65 3 - 4.5-14.4 QB ALA 116 - HG3 GLU 413 far 0 100 0 - 6.9-11.2 HG3 GLN 91 - HG3 GLU 113 far 0 65 0 - 7.1-15.7 Violated in 18 structures by 0.71 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 1 out of 5 assignments used, quality = 0.29: HG LEU 62 + HG2 GLU 113 OK 29 99 30 98 3.4-8.5 2.1/3832=67, 2.1/3833=55...(7) HG LEU 62 - HG2 GLU 413 far 7 99 8 - 3.8-11.0 QB ALA 115 - HG2 GLU 113 far 0 99 0 - 6.0-7.6 QB ALA 115 - HG2 GLU 413 far 0 99 0 - 6.4-13.1 HB3 LEU 45 - HG2 GLU 413 far 0 98 0 - 8.7-21.9 Violated in 17 structures by 2.01 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 63 - HG2 GLU 113 far 17 100 18 - 2.6-10.9 QB ALA 63 - HG2 GLU 413 poor 17 100 63 27 1.8-11.7 1696/4.1=23, 4.8/1339=6 QB ALA 117 - HG2 GLU 113 far 9 71 13 - 4.0-7.6 HG3 ARG 70 - HG2 GLU 413 far 2 85 3 - 5.0-19.6 HB2 LEU 96 - HG2 GLU 413 far 0 100 0 - 6.8-19.8 QG ARG 108 - HG2 GLU 413 far 0 85 0 - 8.5-21.4 HG3 ARG 70 - HG2 GLU 113 far 0 85 0 - 9.1-17.6 Violated in 6 structures by 0.52 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.64 A increased from 3.42 A): 1 out of 13 assignments used, quality = 0.93: QB ALA 116 + HA GLU 113 OK 93 93 100 99 2.5-3.8 1623=86, 8301/3837=39...(12) HG3 GLN 91 - HA GLU 413 far 0 87 0 - 4.5-15.4 HG3 GLN 91 - HA ARG 366 far 0 44 0 - 5.9-20.1 QG2 THR 56 - HA GLU 413 far 0 78 0 - 6.7-14.8 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 6.8-9.3 QB ALA 116 - HA GLU 413 far 0 93 0 - 6.9-11.1 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 7.0-9.6 QG2 THR 56 - HA GLU 113 far 0 78 0 - 7.7-12.6 QB ALA 116 - HA ARG 366 far 0 49 0 - 8.0-14.5 HG3 GLN 91 - HA GLU 113 far 0 87 0 - 8.1-14.3 QB ALA 116 - HA ARG 66 far 0 49 0 - 8.4-11.0 QG2 THR 56 - HA ARG 366 far 0 38 0 - 9.8-17.1 Violated in 5 structures by 0.04 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 7 assignments used, quality = 0.53: QG2 VAL 88 + HA ARG 66 OK 53 53 100 100 1.5-2.4 8234=97, 3145/2.5=55...(22) QG2 VAL 88 - HA GLU 413 far 0 97 0 - 6.0-12.2 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 6.1-8.6 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.3-8.7 QG1 VAL 119 - HA GLU 413 far 0 63 0 - 7.4-14.8 QG2 VAL 88 - HA ARG 366 far 0 53 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 1 out of 19 assignments used, quality = 0.58: QG1 VAL 88 + HA ARG 66 OK 58 58 100 100 2.2-3.9 2.1/8234=93, 3147/2.5=83...(25) QG1 VAL 88 - HA GLU 113 far 8 100 8 - 4.1-6.3 QD1 LEU 93 - HA GLU 413 far 6 63 10 - 2.8-16.8 QG1 VAL 88 - HA GLU 413 far 0 100 0 - 5.0-10.3 HB3 LEU 96 - HA GLU 413 far 0 95 0 - 5.1-19.5 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 6.5-7.9 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.7-7.3 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 7.1-10.1 QD2 LEU 86 - HA ARG 366 far 0 46 0 - 7.3-17.4 QD1 ILE 100 - HA GLU 413 far 0 65 0 - 7.7-16.3 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 7.9-9.1 QD2 LEU 86 - HA GLU 413 far 0 89 0 - 8.0-16.3 QG1 VAL 88 - HA ARG 366 far 0 58 0 - 8.2-12.1 HB3 LEU 96 - HA GLU 113 far 0 95 0 - 8.7-13.7 QD1 LEU 118 - HA GLU 413 far 0 71 0 - 8.8-16.6 QG2 ILE 100 - HA GLU 413 far 0 99 0 - 9.4-17.9 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 9.7-11.8 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 9.9-11.8 Violated in 1 structures by 0.02 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 10 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 64 - HG3 GLU 413 far 0 99 0 - 3.4-16.9 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 3.5-10.9 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 3.8-9.6 QB GLU 90 - HG3 GLU 413 far 0 100 0 - 4.0-15.6 HG3 GLN 71 - HG3 GLU 413 far 0 71 0 - 5.5-23.0 HG2 GLU 113 - HG3 GLU 413 far 0 98 0 - 5.8-14.4 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 6.0-15.9 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 6.0-15.9 HG3 GLN 64 - HG3 GLU 113 far 0 99 0 - 7.2-16.6 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 7 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 67 - HG2 GLU 413 far 2 76 3 - 2.4-19.5 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 4.3-8.7 HG3 GLU 113 - HG2 GLU 413 far 0 99 0 - 5.8-14.4 HG3 GLU 85 - HG2 GLU 413 far 0 63 0 - 7.8-14.3 HG3 GLU 67 - HG2 GLU 113 far 0 76 0 - 8.3-17.9 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 8.5-14.2 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 17 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 GLN 64 - HB3 GLU 413 far 2 99 3 - 3.0-18.3 QG GLN 82 - HB3 GLU 81 far 2 22 10 - 3.5-6.5 QB GLU 90 - HB3 GLU 381 far 1 47 3 - 3.3-21.9 QB GLU 90 - HB3 GLU 413 far 0 100 0 - 3.9-16.5 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 4.4-11.4 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 4.7-9.9 HG3 GLN 71 - HB3 GLU 413 far 0 71 0 - 5.6-24.3 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 6.8-17.6 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 7.0-17.8 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 7.2-8.5 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 7.3-11.6 HG3 GLN 64 - HB3 GLU 113 far 0 99 0 - 8.1-17.4 QG GLN 82 - HB3 GLU 381 far 0 22 0 - 8.4-21.2 HG2 GLU 113 - HB3 GLU 413 far 0 98 0 - 8.6-15.6 HG2 GLU 113 - HB3 GLU 381 far 0 44 0 - 9.4-17.3 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 9.8-12.1 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 16 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.3-3.0 3850=99, 1431/3.0=41...(9) HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.4-3.0 3.0=100 HG3 GLU 67 - HB3 GLU 413 far 4 76 5 - 1.8-21.4 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 4.5-6.7 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 5.2-7.9 HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 6.0-24.5 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 7.1-7.6 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 7.2-12.0 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 7.6-9.1 HG3 GLU 113 - HB3 GLU 413 far 0 99 0 - 7.8-15.3 HG3 GLU 67 - HB3 GLU 113 far 0 76 0 - 8.9-18.8 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 9.1-20.9 HG3 GLU 113 - HB3 GLU 381 far 0 45 0 - 9.4-17.9 HG3 GLU 81 - HB3 GLU 113 far 0 97 0 - 9.6-13.0 HG3 GLU 85 - HB3 GLU 413 far 0 63 0 - 9.9-16.0 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 9.9-13.3 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 14 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=98, 3.0/1431=41...(9) HB2 LEU 93 - HG3 GLU 413 far 7 97 8 - 1.8-18.6 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 3.7-13.7 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 4.7-7.8 HB3 PRO 112 - HG3 GLU 413 far 0 97 0 - 5.3-10.9 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 5.4-10.1 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 5.4-12.3 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 6.3-10.8 HB2 LEU 93 - HG3 GLU 113 far 0 97 0 - 7.0-14.7 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 7.1-11.6 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 7.2-12.0 HB3 GLU 113 - HG3 GLU 413 far 0 100 0 - 7.8-15.3 HB3 GLU 81 - HG3 GLU 413 far 0 83 0 - 9.4-17.9 QB ARG 46 - HG3 GLU 413 far 0 100 0 - 9.6-18.5 Violated in 1 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 3.15 A increased from 2.96 A): 1 out of 13 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG LEU 93 - HG3 GLU 413 far 3 65 5 - 2.8-17.9 HG LEU 68 - HG3 GLU 413 far 0 90 0 - 4.7-18.6 HG3 GLN 101 - HG3 GLU 413 far 0 60 0 - 5.2-21.9 HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 5.8-17.0 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 6.5-12.0 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 7.1-13.5 HG LEU 68 - HG3 GLU 113 far 0 90 0 - 7.4-18.6 HB2 GLU 113 - HG3 GLU 413 far 0 99 0 - 8.0-16.0 HB2 GLU 81 - HG3 GLU 413 far 0 97 0 - 8.3-16.9 HB3 GLU 60 - HG3 GLU 113 far 0 85 0 - 8.4-15.1 HB3 PRO 97 - HG3 GLU 413 far 0 97 0 - 9.6-22.9 QB GLN 82 - HG3 GLU 113 far 0 71 0 - 10.0-15.4 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 14 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 93 - HG2 GLU 413 far 5 97 5 - 2.6-19.4 HB2 LEU 65 - HG2 GLU 113 far 2 65 3 - 3.7-14.4 HB3 PRO 112 - HG2 GLU 413 far 0 97 0 - 4.6-10.2 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 5.1-12.9 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 5.2-8.2 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 6.3-11.5 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 6.4-12.2 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 7.1-10.1 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 7.3-11.6 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 8.5-15.4 HB3 GLU 113 - HG2 GLU 413 far 0 100 0 - 8.6-15.6 QB ARG 46 - HG2 GLU 413 far 0 100 0 - 9.3-18.8 HB3 GLU 81 - HG2 GLU 413 far 0 83 0 - 9.4-17.3 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 12 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG LEU 68 - HG2 GLU 413 far 2 90 3 - 3.4-18.6 HG LEU 93 - HG2 GLU 413 far 0 65 0 - 4.0-17.6 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 5.9-16.5 HG3 GLN 101 - HG2 GLU 413 far 0 60 0 - 6.3-22.7 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 6.9-11.6 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 7.5-15.8 HG LEU 68 - HG2 GLU 113 far 0 90 0 - 7.8-18.9 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 8.1-14.0 HB2 GLU 81 - HG2 GLU 413 far 0 97 0 - 8.4-17.8 HB2 GLU 113 - HG2 GLU 413 far 0 99 0 - 8.5-15.7 HB3 PRO 97 - HG2 GLU 413 far 0 97 0 - 10.0-23.6 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 24 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 93 - HA GLU 413 far 2 97 3 - 3.2-19.5 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 3.7-5.1 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 4.6-8.1 HB3 GLU 113 - HA ARG 366 far 0 58 0 - 4.9-17.3 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 5.5-11.7 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.5-5.6 QB ALA 61 - HA GLU 113 far 0 68 0 - 5.6-9.2 QB ARG 46 - HA ARG 366 far 0 57 0 - 5.7-23.5 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 6.0-13.1 QB ALA 61 - HA GLU 413 far 0 68 0 - 6.0-11.6 HB3 PRO 112 - HA GLU 413 far 0 97 0 - 6.2-10.5 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 6.6-12.7 HG LEU 118 - HA GLU 113 far 0 92 0 - 6.8-7.7 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 7.1-12.7 QB ALA 61 - HA ARG 66 far 0 32 0 - 7.5-9.3 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 9.0-15.6 QB ARG 46 - HA ARG 66 far 0 57 0 - 9.0-11.8 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 9.0-10.4 HB3 GLU 81 - HA ARG 366 far 0 41 0 - 9.1-16.5 HB3 GLU 113 - HA GLU 413 far 0 100 0 - 9.1-13.9 HB2 LEU 65 - HA ARG 366 far 0 31 0 - 9.1-16.5 HB2 LEU 93 - HA ARG 66 far 0 52 0 - 9.5-13.9 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 9.7-12.2 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 27 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 1 48 3 - 2.6-12.5 HB2 LEU 93 - HB2 GLU 413 far 0 97 0 - 4.4-21.6 HB3 GLU 81 - HB2 GLU 381 far 0 49 0 - 4.5-23.8 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 4.9-12.7 HB2 ARG 124 - QB GLU 399 far 0 39 0 - 5.2-23.5 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 5.3-10.7 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 5.6-7.7 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 5.8-7.0 HB3 GLU 125 - QB GLU 399 far 0 48 0 - 5.8-22.5 HG LEU 122 - QB GLU 99 far 0 49 0 - 6.7-10.3 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 6.8-15.1 HB3 PRO 112 - HB2 GLU 413 far 0 97 0 - 7.1-12.8 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 7.1-9.9 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 7.2-8.9 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 7.5-10.6 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 7.8-11.2 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 7.8-13.8 QB ARG 46 - HB2 GLU 381 far 0 66 0 - 8.2-23.0 HB2 LEU 93 - HB2 GLU 113 far 0 97 0 - 8.4-14.0 HG LEU 122 - QB GLU 399 far 0 49 0 - 8.6-23.6 QB ALA 61 - QB GLU 99 far 0 33 0 - 8.7-11.8 HB2 LEU 93 - HB2 GLU 381 far 0 61 0 - 8.8-26.4 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 8.8-11.4 HB3 PRO 112 - HB2 GLU 381 far 0 61 0 - 9.4-18.6 HB3 GLU 113 - HB2 GLU 381 far 0 67 0 - 9.9-18.4 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 = 0.98: HA PRO 109 + QB GLU 114 OK 98 100 100 98 2.0-4.2 3867/2.5=59, 3862/2.5=50...(11) Violated in 0 structures by 0.00 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 4.00 A increased from 3.56 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QB GLU 114 OK 100 100 100 100 2.6-4.1 1260=74, 1259/2.5=56...(16) H GLN 107 - QB GLU 114 far 0 98 0 - 7.4-10.2 Violated in 2 structures by 0.03 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 2.1-3.0 3.4=100 H LEU 118 - QB GLU 114 far 3 100 3 - 3.6-6.3 H GLN 82 - QB GLU 114 far 0 90 0 - 10.0-13.4 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 7 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.3-3.3 3.9=79, 534/1277=62...(16) H GLY 121 - QB GLU 114 far 0 83 0 - 7.4-10.2 H GLN 91 - QB GLU 414 far 0 63 0 - 7.8-18.8 H VAL 104 - QB GLU 114 far 0 83 0 - 8.7-11.4 H GLN 91 - QB GLU 114 far 0 63 0 - 8.8-10.9 H ARG 70 - QB GLU 414 far 0 90 0 - 9.4-22.0 H VAL 104 - QB GLU 414 far 0 83 0 - 9.6-25.3 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 5 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.3-5.1 565/3859=88, 3874/2.5=83...(6) H LEU 68 - QB GLU 414 far 0 99 0 - 7.1-20.9 H LEU 89 - QB GLU 114 far 0 100 0 - 7.2-8.9 H GLN 59 - QB GLU 114 far 0 92 0 - 7.9-11.9 H GLN 101 - QB GLU 414 far 0 99 0 - 9.2-24.5 Violated in 4 structures by 0.02 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 5.11 A increased from 4.09 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + QB GLU 114 OK 100 100 100 100 4.0-5.2 536/3.4=88, 564/3859=75...(8) H GLY 110 + QB GLU 114 OK 92 95 98 100 3.6-5.6 537/3857=80, 3.6/3856=74...(12) H VAL 88 - QB GLU 114 far 0 63 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 5.12 A increased from 4.82 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 2.1-5.1 3867/1.8=90, 3856/2.5=88...(6) HA PRO 126 - QG GLU 354 far 0 64 0 - 8.0-25.4 HA PRO 126 - QG GLU 54 far 0 64 0 - 9.1-18.1 Violated in 2 structures by 0.01 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 5.06 A increased from 4.49 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 2.7-5.2 1259/1.8=92, 3857/2.5=90...(8) H GLN 107 - HG3 GLU 114 far 0 98 0 - 7.2-11.7 Violated in 1 structures by 0.01 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 4.29 A increased from 3.81 A): 1 out of 5 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.7-4.3 1276/1.8=94, 1277/2.5=92...(9) H LEU 118 - HG3 GLU 114 poor 15 99 25 59 4.0-7.3 3916/3876=39...(4) H ARG 123 - QG GLU 54 far 6 60 10 - 3.5-12.7 H ARG 123 - QG GLU 354 far 0 60 0 - 6.8-19.6 H LEU 118 - QG GLU 54 far 0 100 0 - 8.9-16.4 Violated in 1 structures by 0.00 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.56 A increased from 4.29 A): 1 out of 11 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 2.4-4.6 3859/2.5=87, 1281/1.8=77...(13) H GLY 128 - QG GLU 354 far 0 99 0 - 6.6-28.3 H GLY 121 - QG GLU 54 far 0 83 0 - 6.7-14.8 H VAL 104 - QG GLU 54 far 0 83 0 - 7.4-14.8 H GLY 121 - HG3 GLU 114 far 0 81 0 - 8.1-11.3 H VAL 104 - HG3 GLU 114 far 0 81 0 - 8.3-13.4 H GLN 91 - HG3 GLU 414 far 0 61 0 - 8.8-22.3 H GLY 128 - QG GLU 54 far 0 99 0 - 8.9-21.2 H GLY 121 - QG GLU 354 far 0 83 0 - 9.4-20.5 H GLN 91 - HG3 GLU 114 far 0 61 0 - 9.6-12.5 H VAL 104 - QG GLU 354 far 0 83 0 - 10.0-20.2 Violated in 4 structures by 0.03 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 5.50 A increased from 4.70 A): 2 out of 2 assignments used, quality = 0.88: H GLY 110 + HG3 GLU 114 OK 79 93 85 100 4.1-6.7 1252/1.8=80, 537/3863=71...(9) H GLU 113 + HG3 GLU 114 OK 44 99 45 99 3.6-6.8 536/5.0=73, 564/3865=71...(5) Violated in 0 structures by 0.00 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HG2 GLU 114 OK 99 100 100 99 1.8-5.0 3856/2.5=78, 3862/1.8=68...(6) Violated in 1 structures by 0.02 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 2.5-4.7 1259=100, 3857/2.5=81...(9) H GLN 107 - HG2 GLU 114 far 0 98 0 - 7.8-11.3 Violated in 1 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 = 0.61: H GLU 114 + HG2 GLU 114 OK 61 95 65 100 1.8-4.6 1276=74, 1277/2.5=69...(10) H LEU 118 - HG2 GLU 114 far 0 98 0 - 5.7-7.4 HE21 GLN 71 - HG2 GLU 414 far 0 81 0 - 7.5-27.7 Violated in 8 structures by 0.32 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.76 A increased from 4.23 A): 1 out of 5 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 2.0-4.7 1281=92, 3859/2.5=91...(14) H VAL 104 - HG2 GLU 114 far 0 83 0 - 9.5-13.3 H GLN 91 - HG2 GLU 414 far 0 63 0 - 9.5-22.2 H GLY 121 - HG2 GLU 114 far 0 83 0 - 9.7-11.8 H GLN 91 - HG2 GLU 114 far 0 63 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 5.50 A increased from 4.63 A): 2 out of 2 assignments used, quality = 0.90: H GLY 110 + HG2 GLU 114 OK 76 76 100 100 3.1-5.5 3.6/3867=76, 1252=72...(9) H GLU 113 + HG2 GLU 114 OK 61 95 65 99 3.8-7.0 536/3869=84, 564/3870=65...(5) Violated in 0 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 2 out of 4 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 OK 22 100 33 67 3.1-5.4 574/577=40, 4.8/3882=29...(5) H ARG 123 - HA TYR 352 far 0 34 0 - 7.1-17.4 H LEU 118 - HA TYR 352 far 0 69 0 - 9.4-16.6 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 7 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.6 3.6=100 H GLY 121 - HA TYR 352 far 0 34 0 - 6.8-16.1 H GLY 121 - HA GLU 114 far 0 60 0 - 7.4-9.3 H GLN 91 - HA GLU 414 far 0 85 0 - 7.5-19.7 H VAL 104 - HA GLU 414 far 0 60 0 - 8.6-27.2 H GLY 128 - HA GLU 114 far 0 100 0 - 9.8-23.2 H VAL 104 - HA GLU 114 far 0 60 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 4.51 A increased from 3.61 A): 1 out of 11 assignments used, quality = 0.99: H ALA 116 + HA GLU 114 OK 99 100 100 99 3.8-4.6 565/3.6=77, 3860/2.5=57...(8) H GLN 59 - HA TYR 352 far 6 58 10 - 4.2-11.0 H GLN 59 - HA TYR 52 far 0 58 0 - 6.2-11.2 H LEU 68 - HA GLU 414 far 0 99 0 - 6.5-22.7 H GLN 59 - HA GLU 114 far 0 92 0 - 6.6-11.6 H GLN 101 - HA GLU 414 far 0 99 0 - 8.0-26.0 H ALA 116 - HA TYR 52 far 0 69 0 - 8.3-14.1 H GLN 101 - HA TYR 52 far 0 65 0 - 9.1-10.7 H LEU 89 - HA GLU 114 far 0 100 0 - 9.6-10.7 H ALA 116 - HA TYR 352 far 0 69 0 - 9.8-16.1 H GLY 127 - HA GLU 114 far 0 92 0 - 9.9-23.3 Violated in 3 structures by 0.03 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 5.48 A increased from 4.39 A): 1 out of 3 assignments used, quality = 0.94: H GLU 113 + HA GLU 114 OK 94 95 100 100 4.7-5.4 536/3.0=92, 564/3.6=79...(7) H GLY 110 - HA GLU 114 far 0 76 0 - 6.7-7.8 H GLU 113 - HA TYR 52 far 0 60 0 - 9.3-16.7 Violated in 1 structures by 0.00 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 2 out of 15 assignments used, quality = 0.67: QD2 LEU 118 + HG3 GLU 114 OK 53 98 63 86 1.6-4.7 3880/2.5=33, 3882/502=29...(12) QD1 LEU 118 + HG3 GLU 114 OK 30 68 58 77 2.6-5.9 ~3879=20, ~3880=20...(11) QD1 ILE 100 - QG GLU 54 poor 15 66 23 - 1.9-6.5 QG2 ILE 100 - QG GLU 54 far 10 98 10 - 1.7-8.8 QD1 ILE 100 - QG GLU 354 far 8 66 13 - 3.2-11.8 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 4.6-14.1 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 4.6-9.3 QD1 LEU 93 - HG3 GLU 414 far 0 60 0 - 5.2-22.1 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 6.3-9.4 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 6.8-9.5 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 7.0-14.7 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 9.0-15.2 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 9.3-15.6 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 9.5-12.6 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 9.8-12.5 Violated in 11 structures by 0.27 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 20 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 67 - HG3 GLU 414 far 0 83 0 - 4.4-25.7 QG GLN 105 - HG3 GLU 414 far 0 99 0 - 5.7-27.7 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 6.4-10.4 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 6.4-11.8 HB2 PRO 98 - QG GLU 354 far 0 99 0 - 7.4-19.9 HG2 GLU 60 - QG GLU 354 far 0 94 0 - 7.4-13.9 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 7.5-12.0 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 7.7-16.2 HG2 GLN 101 - HG3 GLU 414 far 0 83 0 - 7.9-26.9 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 8.5-12.3 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 8.6-13.8 HB2 PRO 98 - HG3 GLU 414 far 0 100 0 - 8.6-33.1 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 9.0-13.5 HG2 GLU 81 - HG3 GLU 114 far 0 76 0 - 9.1-16.1 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 9.2-13.3 QG GLN 105 - QG GLU 54 far 0 98 0 - 9.3-15.2 HG2 GLU 60 - HG3 GLU 414 far 0 96 0 - 9.6-21.8 HG2 GLN 101 - HG3 GLU 114 far 0 83 0 - 9.8-14.7 HG2 GLN 101 - QG GLU 354 far 0 81 0 - 10.0-17.5 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 7 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 - 4.7-7.7 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 5.0-7.9 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 5.7-8.9 HG3 GLU 67 - HG2 GLU 414 far 0 89 0 - 6.7-26.1 HB2 GLN 64 - HG2 GLU 414 far 0 96 0 - 7.4-23.1 HG2 PRO 58 - HG2 GLU 114 far 0 97 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 4.80 A increased from 3.84 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 118 + HG2 GLU 114 OK 97 98 100 99 3.0-4.8 3876/1.8=63, 3880/2.5=55...(10) QD1 LEU 118 + HG2 GLU 114 OK 51 68 78 96 3.2-5.8 ~3876=46, ~3880=37...(9) QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 6.0-9.2 QD1 LEU 93 - HG2 GLU 414 far 0 60 0 - 6.0-22.2 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 7.0-9.8 QD2 LEU 86 - HG2 GLU 114 far 0 90 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 11 assignments used, quality = 0.98: QD2 LEU 118 + QB GLU 114 OK 97 98 100 99 1.8-4.4 3876/2.5=51, 3882/2.5=50...(16) QD1 LEU 118 + QB GLU 114 OK 47 68 70 98 1.8-5.4 ~3882=45, ~3876=31...(17) QD1 LEU 93 - QB GLU 114 far 0 60 0 - 6.0-8.1 QD1 LEU 93 - QB GLU 414 far 0 60 0 - 6.0-19.3 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 6.2-7.8 QG1 VAL 88 - QB GLU 414 far 0 100 0 - 7.6-13.2 QD2 LEU 86 - QB GLU 414 far 0 90 0 - 7.7-18.8 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 8.6-11.1 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 8.7-11.1 HB3 LEU 96 - QB GLU 414 far 0 93 0 - 9.5-22.1 QD1 ILE 100 - QB GLU 414 far 0 68 0 - 9.6-18.4 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 6 assignments used, quality = 0.00: QG1 VAL 119 - HA TYR 52 far 0 65 0 - 6.2-9.4 QG1 VAL 119 - HA GLU 114 far 0 98 0 - 6.3-7.9 QG1 VAL 119 - HA TYR 352 far 0 65 0 - 6.6-11.3 QG2 VAL 88 - HA GLU 414 far 0 98 0 - 7.7-16.1 QG1 VAL 119 - HA GLU 414 far 0 98 0 - 8.6-18.4 QG2 VAL 88 - HA GLU 114 far 0 98 0 - 8.8-11.2 Violated in 20 structures by 2.24 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 20 assignments used, quality = 0.55: QD2 LEU 118 + HA GLU 114 OK 55 63 100 87 2.9-4.1 1278/3.0=35, 3880/2.5=29...(9) QQG VAL 104 - HA GLU 114 far 0 92 0 - 5.8-7.1 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 5.9-8.1 QQG VAL 104 - HA GLU 414 far 0 92 0 - 6.0-18.4 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 6.4-10.7 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 7.0-12.3 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 7.3-10.9 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 7.4-9.0 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 7.7-14.2 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 7.7-10.4 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 8.2-11.7 QD2 LEU 122 - HA TYR 352 far 0 52 0 - 8.2-17.7 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.6-9.8 QD1 ILE 100 - HA GLU 414 far 0 99 0 - 8.7-19.5 QD2 LEU 86 - HA GLU 414 far 0 100 0 - 8.7-19.7 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 8.8-11.0 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.0-11.0 QD1 LEU 122 - HA TYR 352 far 0 53 0 - 9.1-15.4 QG1 VAL 88 - HA TYR 352 far 0 50 0 - 9.4-14.9 QQG VAL 104 - HA TYR 352 far 0 58 0 - 9.7-12.8 Violated in 2 structures by 0.00 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 1 out of 5 assignments used, quality = 0.98: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 1.6-3.8 3959=96, 2.1/1759=48...(13) QG1 VAL 119 - HA ALA 115 far 14 92 15 - 3.7-5.2 QG1 VAL 119 - HA ALA 416 far 0 98 0 - 8.7-14.7 QG2 VAL 88 - HA ALA 115 far 0 92 0 - 8.9-10.3 QG2 VAL 88 - HA ALA 116 far 0 98 0 - 9.2-11.0 Violated in 2 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 23 assignments used, quality = 0.93: QD2 LEU 118 + HA ALA 115 OK 82 92 93 97 2.4-3.7 2.1/3942=55, 2.1/3888=49...(16) QD1 LEU 118 + HA ALA 115 OK 59 61 100 97 1.6-2.8 3942=56, 2.1/3888=49...(14) QD1 LEU 93 - HA ALA 115 far 1 53 3 - 3.8-5.5 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 4.3-6.2 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 4.7-6.1 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.2-7.0 HB3 LEU 96 - HA ALA 416 far 0 93 0 - 5.4-18.1 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 5.6-7.7 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 5.8-7.3 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 6.1-7.7 QD1 ILE 100 - HA ALA 416 far 0 68 0 - 6.1-15.0 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 6.7-8.5 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 6.8-8.1 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 7.3-8.9 QD1 LEU 93 - HA ALA 416 far 0 60 0 - 7.9-17.6 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 8.4-10.4 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 8.5-10.1 QD1 LEU 93 - HA ALA 415 far 0 53 0 - 8.6-20.8 QG2 ILE 100 - HA ALA 416 far 0 99 0 - 8.8-16.9 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 9.0-12.8 QD2 LEU 86 - HA ALA 115 far 0 82 0 - 9.3-11.3 QD1 ILE 100 - HA ALA 415 far 0 61 0 - 9.4-18.5 HB3 LEU 96 - HA ALA 415 far 0 86 0 - 9.6-22.4 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 5.49 A increased from 4.63 A): 1 out of 4 assignments used, quality = 0.92: QD1 LEU 62 + HA ALA 116 OK 92 92 100 100 3.3-5.9 1619/2.1=97, 978/3.0=78...(13) QD1 LEU 62 - HA ALA 416 far 7 92 8 - 5.0-9.4 QD1 LEU 62 - HA ALA 115 far 4 84 5 - 5.0-7.9 QD1 LEU 62 - HA ALA 415 far 0 84 0 - 7.6-11.6 Violated in 2 structures by 0.03 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 62 - HA ALA 116 far 10 97 10 - 5.1-7.4 QD2 LEU 62 - HA ALA 115 far 0 89 0 - 6.1-8.3 QD2 LEU 62 - HA ALA 416 far 0 97 0 - 7.2-9.7 QD2 LEU 62 - HA ALA 415 far 0 89 0 - 9.1-12.0 Violated in 20 structures by 0.75 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.26 A increased from 4.01 A): 1 out of 14 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 1.8-4.3 1.8/3889=53, 3698/3.0=50...(20) HB2 LEU 62 - HA ALA 116 far 14 94 15 - 4.1-8.5 HG LEU 89 - HA ALA 115 far 12 68 18 - 4.3-6.6 HB2 LEU 62 - HA ALA 416 far 0 94 0 - 5.2-12.8 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 6.1-12.2 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.3-8.3 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 6.6-11.6 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 6.9-12.3 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.6-11.0 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 7.8-9.3 HB2 LEU 62 - HA ALA 415 far 0 100 0 - 7.8-16.1 HG LEU 89 - HA ALA 116 far 0 61 0 - 8.0-9.6 QB ARG 48 - HA ALA 415 far 0 71 0 - 8.5-21.0 QB ARG 48 - HA ALA 416 far 0 63 0 - 8.6-17.5 Violated in 2 structures by 0.00 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 1 out of 22 assignments used, quality = 0.91: HG LEU 118 + HA ALA 115 OK 91 92 100 99 1.7-2.3 2.1/3942=79, 2.1/3937=64...(12) HG LEU 118 - HA ALA 116 poor 19 84 23 - 4.0-5.5 QB ALA 61 - HA ALA 116 far 0 61 0 - 4.5-6.6 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 5.8-8.6 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 6.2-8.1 HB2 LEU 93 - HA ALA 416 far 0 89 0 - 6.4-19.9 QB ALA 61 - HA ALA 115 far 0 68 0 - 6.9-9.2 QB ALA 61 - HA ALA 416 far 0 61 0 - 7.0-11.3 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.1-8.1 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 7.2-8.8 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.3-8.5 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.4-8.4 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 7.5-10.3 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.5-9.3 HB2 LEU 93 - HA ALA 415 far 0 97 0 - 7.5-24.0 HB3 GLU 113 - HA ALA 415 far 0 100 0 - 7.6-18.9 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.6-9.2 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 7.8-10.5 HB3 GLU 113 - HA ALA 416 far 0 95 0 - 8.9-16.9 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.3-12.3 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 9.9-15.1 QB ALA 61 - HA ALA 415 far 0 68 0 - 10.0-14.9 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 23 assignments used, quality = 0.95: HG2 PRO 109 + HA ALA 115 OK 88 92 98 99 1.7-4.0 1.8/3887=50, ~3686=28...(17) HB3 PRO 58 + HA ALA 116 OK 39 82 48 99 2.7-4.8 2138/2.1=55, 1.8/2136=46...(15) QB GLU 114 + HA ALA 115 OK 29 76 43 89 3.7-4.7 3859/3.0=39, 3860/3.6=20...(12) QB GLN 59 - HA ALA 416 poor 15 77 20 - 2.3-12.6 QB GLN 59 - HA ALA 116 far 2 77 3 - 4.0-7.0 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 5.3-19.8 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 5.6-7.7 QB GLN 59 - HA ALA 115 far 0 85 0 - 6.0-11.1 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.2-7.7 QB GLN 105 - HA ALA 115 far 0 100 0 - 6.5-9.1 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.5-7.4 QB GLN 59 - HA ALA 415 far 0 85 0 - 6.7-14.8 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 6.9-9.2 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.2-8.2 HG3 PRO 98 - HA ALA 416 far 0 89 0 - 7.5-25.2 QB GLN 105 - HA ALA 116 far 0 95 0 - 8.1-11.1 HG3 PRO 98 - HA ALA 415 far 0 97 0 - 8.1-29.9 HG3 PRO 97 - HA ALA 415 far 0 98 0 - 8.9-24.2 QB GLN 105 - HA ALA 415 far 0 100 0 - 8.9-26.6 QB GLN 105 - HA ALA 416 far 0 95 0 - 9.0-22.9 HB3 PRO 58 - HA ALA 416 far 0 82 0 - 9.3-16.3 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 9.4-12.1 HB2 PRO 112 - HA ALA 416 far 0 93 0 - 9.8-12.9 Violated in 1 structures by 0.01 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 4.53 A increased from 3.62 A): 3 out of 18 assignments used, quality = 1.00: HG2 PRO 58 + HA ALA 116 OK 100 100 100 100 2.4-4.7 2.3/2136=76, 2.3/8252=68...(14) HG3 GLU 114 + HA ALA 115 OK 56 92 63 98 2.9-6.5 3865/3.0=64, ~1281=44...(10) HB VAL 119 + HA ALA 116 OK 51 98 53 100 3.1-5.9 2.1/3959=90, 2.1/1759=70...(7) HB2 LEU 89 - HA ALA 115 far 9 94 10 - 4.7-7.1 HB2 GLN 64 - HA ALA 416 far 2 78 3 - 5.0-16.6 HB VAL 119 - HA ALA 115 far 0 92 0 - 6.1-8.2 HG2 PRO 97 - HA ALA 416 far 0 76 0 - 6.5-20.7 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 6.6-10.6 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 6.9-9.4 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 6.9-9.3 HG3 GLU 67 - HA ALA 415 far 0 93 0 - 7.7-25.1 HG3 GLU 67 - HA ALA 416 far 0 99 0 - 7.8-21.8 HB2 GLN 64 - HA ALA 415 far 0 70 0 - 7.9-20.3 QG GLU 54 - HA ALA 116 far 0 100 0 - 8.0-13.8 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 8.3-11.6 HG3 GLU 85 - HA ALA 115 far 0 95 0 - 8.3-9.8 HG2 PRO 58 - HA ALA 416 far 0 100 0 - 9.2-16.3 HG2 PRO 97 - HA ALA 415 far 0 68 0 - 9.7-25.2 Violated in 0 structures by 0.00 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 3 out of 13 assignments used, quality = 0.99: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 1.4-2.7 117=76, 176/2.1=66...(16) QD PHE 92 + HA ALA 116 OK 75 93 83 98 2.9-4.5 2.2/3893=46, 3.8/117=41...(14) HE22 GLN 59 + HA ALA 116 OK 34 97 38 93 2.4-6.7 856/2.1=62, ~850=41...(11) QD PHE 92 - HA ALA 115 far 9 86 10 - 3.5-5.9 HE22 GLN 107 - HA ALA 115 far 7 95 8 - 2.9-7.8 HZ PHE 92 - HA ALA 115 far 0 88 0 - 5.4-7.5 HE22 GLN 59 - HA ALA 416 far 0 97 0 - 6.6-15.8 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 6.9-10.8 QD PHE 92 - HA ALA 416 far 0 93 0 - 7.1-12.1 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 7.5-10.1 HZ PHE 92 - HA ALA 416 far 0 96 0 - 9.2-14.4 H PHE 50 - HA ALA 416 far 0 98 0 - 9.3-15.4 HE22 GLN 59 - HA ALA 415 far 0 91 0 - 9.3-18.8 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 5 assignments used, quality = 0.87: QE PHE 92 + HA ALA 116 OK 83 83 100 100 1.6-2.7 1657/2.1=71, 2.2/117=69...(18) QE PHE 92 + HA ALA 115 OK 23 75 33 94 4.0-6.0 ~1687=52, 180/2.1=50...(7) QD PHE 50 - HA ALA 416 far 0 100 0 - 7.0-11.0 QE PHE 92 - HA ALA 416 far 0 83 0 - 7.1-12.0 QD PHE 50 - HA ALA 116 far 0 100 0 - 8.5-10.7 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 11 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 3.5-3.6 3.6=100 H GLN 59 - HA ALA 116 far 16 89 18 - 3.4-6.1 H GLN 59 - HA ALA 416 far 0 89 0 - 5.4-14.3 H GLN 101 - HA ALA 116 far 0 97 0 - 6.5-9.5 H LEU 89 - HA ALA 115 far 0 95 0 - 7.3-9.0 H GLN 101 - HA ALA 416 far 0 97 0 - 7.5-21.1 H GLN 59 - HA ALA 115 far 0 81 0 - 7.8-10.8 H LEU 89 - HA ALA 116 far 0 100 0 - 8.7-10.8 H GLN 101 - HA ALA 115 far 0 91 0 - 8.7-11.0 H LEU 68 - HA ALA 416 far 0 99 0 - 9.0-19.8 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 90 97 100 93 3.4-3.9 586=52, 4.8/3942=42...(7) H LEU 118 + HA ALA 116 OK 80 89 95 94 3.5-4.5 574/3.6=61, 531/584=54...(6) H GLU 114 - HA ALA 115 far 0 99 0 - 4.9-5.4 H GLU 114 - HA ALA 116 far 0 93 0 - 6.6-7.0 H ARG 123 - HA ALA 116 far 0 79 0 - 7.6-9.3 H ARG 123 - HA ALA 115 far 0 87 0 - 9.6-11.3 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 2.7-2.9 3.0=100 H ALA 115 - HA ALA 116 far 0 92 0 - 5.0-5.5 H VAL 104 - HA ALA 115 far 0 97 0 - 5.4-8.1 H VAL 104 - HA ALA 116 far 0 91 0 - 6.1-8.4 H GLY 121 - HA ALA 116 far 0 91 0 - 6.2-7.2 H GLY 121 - HA ALA 115 far 0 97 0 - 7.8-8.5 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 9 assignments used, quality = 0.97: QB ALA 116 + HA ALA 117 OK 95 96 100 99 3.6-3.9 1294/2.9=78, 1624=75...(9) QG2 THR 56 + HA GLU 53 OK 36 70 55 93 3.7-6.0 ~2120=32, ~2101=29...(12) QG2 THR 56 - HA GLU 353 far 7 70 10 - 3.8-12.1 QG2 THR 56 - HA ALA 417 lone 0 73 35 0 3.5-15.7 QG2 THR 56 - HA ALA 117 far 0 73 0 - 7.3-12.8 QB ALA 116 - HA GLU 53 far 0 93 0 - 7.6-12.3 QB ALA 116 - HA GLU 353 far 0 93 0 - 8.7-14.3 HG3 GLN 91 - HA ALA 417 far 0 83 0 - 9.0-17.1 QB ALA 116 - HA ALA 417 far 0 96 0 - 9.8-15.1 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 24 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.5-3.0 3.0=100 HB3 GLU 60 - HA ALA 417 poor 14 63 23 - 1.9-17.6 HB3 PRO 98 - HA ALA 417 far 7 96 8 - 3.3-27.2 HB3 GLN 101 - HA ALA 417 far 7 68 10 - 2.9-24.3 HB3 GLU 60 - HA GLU 353 far 1 60 3 - 2.2-16.1 HG LEU 93 - HA ALA 417 far 0 83 0 - 4.7-21.2 QB ARG 123 - HA GLU 353 far 0 98 0 - 5.2-16.2 HB2 GLU 53 - HA GLU 353 far 0 98 0 - 6.3-12.6 HB VAL 104 - HA ALA 117 far 0 97 0 - 6.8-8.5 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 6.8-11.5 QB ARG 123 - HA ALA 117 far 0 100 0 - 6.8-8.6 HB3 GLU 60 - HA ALA 117 far 0 63 0 - 7.3-14.6 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.5-9.1 HB VAL 104 - HA ALA 417 far 0 97 0 - 7.6-23.9 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 7.9-10.8 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 8.5-12.4 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 8.5-11.1 QB ARG 123 - HA ALA 417 far 0 100 0 - 8.6-23.2 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 8.6-20.2 QB ARG 123 - HA GLU 53 far 0 98 0 - 8.7-12.5 HB2 GLU 53 - HA ALA 417 far 0 100 0 - 8.9-19.7 HB2 ARG 103 - HA ALA 417 far 0 85 0 - 9.0-26.8 HG LEU 93 - HA ALA 117 far 0 83 0 - 9.5-12.1 HB3 PRO 126 - HA GLU 353 far 0 98 0 - 9.9-27.7 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 4.15 A increased from 3.69 A): 1 out of 6 assignments used, quality = 0.60: HB3 ASP 120 + HA ALA 117 OK 60 60 100 99 2.1-4.4 1.8/3900=89, 1485=54...(6) HG2 GLN 64 - HA ALA 417 far 14 78 18 - 3.6-18.1 HG2 GLN 64 - HA GLU 353 far 0 75 0 - 5.8-19.5 HB3 ASP 120 - HA GLU 353 far 0 57 0 - 6.5-18.2 HG2 GLN 64 - HA GLU 53 far 0 75 0 - 8.7-13.8 HG2 GLN 64 - HA ALA 117 far 0 78 0 - 9.9-16.2 Violated in 6 structures by 0.04 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 1 out of 7 assignments used, quality = 0.99: HB2 ASP 120 + HA ALA 117 OK 99 100 100 99 2.2-3.7 1492=91, 1.8/3899=57...(7) QB TYR 52 - HA GLU 53 far 2 79 3 - 4.1-5.2 QB TYR 52 - HA GLU 353 far 0 79 0 - 5.8-11.6 QB TYR 52 - HA ALA 417 far 0 83 0 - 6.0-13.2 HB2 ASP 120 - HA GLU 353 far 0 99 0 - 7.6-16.9 QB TYR 52 - HA ALA 117 far 0 83 0 - 8.1-12.3 HB2 ASP 120 - HA GLU 53 far 0 99 0 - 9.6-15.7 Violated in 5 structures by 0.07 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 2 out of 8 assignments used, quality = 0.61: HG2 GLN 64 + QB ALA 63 OK 48 54 95 95 2.6-4.7 2339/3.5=60, 895/2.9=42...(7) HB3 ASP 120 + QB ALA 117 OK 25 78 33 99 3.8-5.4 3899/2.1=70, ~3900=58...(7) HG2 GLN 64 - QB ALA 363 far 3 54 5 - 4.4-13.6 HG2 GLN 64 - QB ALA 417 lone 0 92 35 1 2.9-16.2 HB3 ASP 120 - QB ALA 363 far 0 43 0 - 5.0-16.2 HB3 ASP 120 - QB ALA 63 far 0 43 0 - 7.6-13.9 HA ARG 44 - QB ALA 363 far 0 61 0 - 8.3-17.7 HG2 GLN 64 - QB ALA 117 far 0 92 0 - 9.3-14.5 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 7 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.7-2.9 2.9=100 H GLY 94 - HA ALA 417 far 0 97 0 - 4.1-19.4 H ALA 61 - HA ALA 417 far 0 71 0 - 4.7-15.8 H ALA 61 - HA GLU 53 far 0 67 0 - 5.9-10.1 H ALA 61 - HA GLU 353 far 0 67 0 - 6.8-15.1 H ALA 61 - HA ALA 117 far 0 71 0 - 7.3-11.8 H GLU 90 - HA ALA 417 far 0 89 0 - 9.8-20.5 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 1 assignment used, quality = 0.00: HE21 GLN 71 - HA ALA 417 far 0 99 0 - 6.6-26.5 Violated in 20 structures by 12.21 A. Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 7 assignments used, quality = 0.00: HE21 GLN 71 - QB ALA 417 far 0 99 0 - 5.3-23.0 H GLU 85 - QB ALA 363 far 0 64 0 - 7.4-14.4 HE21 GLN 71 - QB ALA 63 far 0 61 0 - 7.6-9.7 H GLU 85 - QB ALA 63 far 0 64 0 - 9.2-12.1 HE21 GLN 71 - QB ALA 363 far 0 61 0 - 9.2-19.2 H ALA 43 - QB ALA 417 far 0 95 0 - 9.4-25.1 H GLN 82 - QB ALA 363 far 0 43 0 - 9.7-18.2 Violated in 20 structures by 4.40 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.73 A increased from 3.32 A): 2 out of 5 assignments used, quality = 0.96: H ASP 120 + HA ALA 117 OK 87 96 100 91 3.0-3.7 625=64, 1496/1492=53 H ALA 55 + HA GLU 53 OK 70 100 80 88 3.4-4.7 810/3.0=42, 4.6/718=39...(7) H ALA 55 - HA GLU 353 far 0 100 0 - 6.1-11.1 H ALA 55 - HA ALA 417 far 0 98 0 - 8.9-21.3 H ASP 120 - HA GLU 353 far 0 99 0 - 9.1-17.6 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; 5.50 A increased from 4.74 A): 3 out of 4 assignments used, quality = 0.98: H VAL 104 + HB2 LEU 118 OK 84 87 98 100 3.5-6.0 ~3593=80, ~3586=62...(9) H GLY 121 + HB2 LEU 118 OK 84 87 100 97 5.3-5.8 1857/3.0=91, 3909/1.8=42...(4) H ALA 115 + HB2 LEU 118 OK 37 100 38 100 4.9-7.3 3913/3.0=84, ~3942=58...(9) H GLY 128 - HB2 LEU 118 far 0 99 0 - 7.4-19.8 Violated in 0 structures by 0.00 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 3.01 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.33 A increased from 4.73 A): 2 out of 6 assignments used, quality = 0.97: H VAL 104 + HB3 LEU 118 OK 85 87 98 100 4.1-5.5 2.8/3593=90, 3.0/3586=79...(10) H GLY 121 + HB3 LEU 118 OK 82 87 98 96 5.2-5.8 1857/3.0=89...(4) H ALA 115 - HB3 LEU 118 far 0 100 0 - 6.0-7.3 H GLY 128 - HB3 LEU 118 far 0 99 0 - 8.1-18.7 Violated in 0 structures by 0.00 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 - 6.8-8.6 HB2 SER 111 - HG LEU 118 far 0 96 0 - 7.6-9.8 HA LEU 122 - HG LEU 118 far 0 95 0 - 8.4-9.8 HA3 GLY 110 - HG LEU 118 far 0 89 0 - 8.4-9.9 HA ALA 61 - HG LEU 418 far 0 85 0 - 9.3-18.6 Violated in 20 structures by 2.30 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 64 - HG LEU 418 far 0 100 0 - 6.4-20.7 H LEU 122 - HG LEU 118 far 0 96 0 - 6.5-7.7 Violated in 20 structures by 3.11 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 1.5-2.7 3916/2.1=71, 3921/2.1=62...(12) H GLU 114 - HG LEU 118 far 0 97 0 - 4.7-6.6 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 = 0.98: H ALA 115 + HG LEU 118 OK 98 99 100 100 3.3-4.6 3.0/3888=70, 3922/2.1=51...(10) H VAL 104 - HG LEU 118 far 2 97 3 - 4.3-7.6 H GLY 121 - HG LEU 118 far 0 97 0 - 5.8-7.0 Violated in 2 structures by 0.01 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.91 A increased from 4.62 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.4-5.0 2.3/3934=94, 1.7/3915=90...(10) HE22 GLN 64 - QD2 LEU 418 far 6 60 10 - 4.9-19.7 HE22 GLN 59 - QD2 LEU 118 far 0 93 0 - 5.6-9.9 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 6.1-7.8 HZ PHE 92 - QD2 LEU 118 far 0 99 0 - 6.7-8.5 HE22 GLN 59 - QD2 LEU 418 far 0 93 0 - 10.0-18.1 Violated in 4 structures by 0.02 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD2 LEU 118 OK 100 100 100 100 1.7-4.4 2.3/3934=85, 1.7/3914=66...(16) H GLN 107 - QD2 LEU 118 far 0 85 0 - 5.3-6.5 H SER 111 - QD2 LEU 118 far 0 65 0 - 5.5-6.5 Violated in 2 structures by 0.02 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.8-2.7 3.0/887=69, 3912/2.1=64...(11) H GLU 114 - QD2 LEU 118 far 0 97 0 - 4.6-5.7 HE21 GLN 71 - QD2 LEU 418 far 0 76 0 - 8.2-24.9 Violated in 0 structures by 0.00 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.57 A increased from 4.06 A): 2 out of 5 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 99 99 100 100 3.7-4.6 3.0/3937=77, 3913/2.1=76...(21) H GLY 121 + QD2 LEU 118 OK 43 97 53 85 4.8-5.6 619/887=73, 3909/3.1=24...(4) H VAL 104 - QD2 LEU 118 far 0 97 0 - 5.5-7.2 H GLY 128 - QD2 LEU 118 far 0 92 0 - 6.7-17.6 H VAL 104 - QD2 LEU 418 far 0 97 0 - 8.8-24.3 Violated in 0 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 1 out of 7 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.7-4.3 2.3/3936=96, 3.8/3935=83...(13) HZ PHE 92 - QD1 LEU 118 far 7 99 8 - 5.6-7.9 QD PHE 92 - QD1 LEU 118 lone 0 87 45 1 4.3-6.2 HE22 GLN 64 - QD1 LEU 418 far 0 60 0 - 6.4-20.1 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 6.7-11.0 HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 8.7-17.5 QD PHE 92 - QD1 LEU 418 far 0 87 0 - 9.5-14.8 Violated in 1 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.7-2.9 2.3/3936=89, 3915/2.1=78...(16) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 3.4-4.7 3.3/3935=81, 4.3/3936=61...(9) H SER 111 - QD1 LEU 118 poor 13 65 20 - 4.7-5.6 Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.91 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.1-3.9 3916/2.1=79, 3912/2.1=76...(11) H GLU 114 - QD1 LEU 118 far 5 97 5 - 3.9-6.3 Violated in 3 structures by 0.02 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.33 A increased from 4.07 A): 2 out of 4 assignments used, quality = 0.92: H ALA 115 + QD1 LEU 118 OK 86 90 95 100 2.7-4.4 3.0/3942=80, 3913/2.1=67...(19) H VAL 104 + QD1 LEU 118 OK 41 100 43 96 3.7-5.5 3.0/3941=74, ~3938=35...(8) H GLY 121 - QD1 LEU 118 far 0 100 0 - 6.3-6.8 H GLY 128 - QD1 LEU 118 far 0 76 0 - 7.4-17.7 Violated in 0 structures by 0.00 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 5 assignments used, quality = 0.00: H LEU 93 - QD1 LEU 118 far 0 100 0 - 5.1-7.0 H GLN 64 - QD1 LEU 418 far 0 100 0 - 7.2-18.5 H LEU 93 - QD1 LEU 418 far 0 100 0 - 8.8-19.7 H LEU 62 - QD1 LEU 118 far 0 97 0 - 8.9-11.0 H LEU 62 - QD1 LEU 418 far 0 97 0 - 9.6-15.4 Violated in 20 structures by 1.63 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.38 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.95: HA PRO 109 + QD1 LEU 118 OK 95 100 98 98 3.2-4.3 3.6/3940=66, ~3689=36...(13) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 8.6-16.9 Violated in 0 structures by 0.00 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 7 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 - 5.3-7.8 QD1 LEU 93 - HG LEU 418 far 0 100 0 - 7.0-21.2 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 8.1-10.5 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 8.5-10.0 HB3 LEU 96 - HG LEU 418 far 0 93 0 - 9.3-22.3 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 8 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 - 5.3-7.8 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 6.5-8.0 QD1 LEU 93 - HG LEU 418 far 0 85 0 - 7.0-21.2 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 8.1-10.5 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 8.5-10.0 HB3 LEU 96 - HG LEU 418 far 0 100 0 - 9.3-22.3 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 3 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 102 - HG LEU 418 far 0 81 0 - 6.8-25.6 QB ALA 102 - HG LEU 118 far 0 81 0 - 7.8-11.2 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 3 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-2.3 3.1=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 6.3-8.4 QB ALA 102 - QD1 LEU 418 far 0 81 0 - 7.0-22.4 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 12 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD2 LEU 118 far 0 65 0 - 3.5-5.4 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 4.3-6.5 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 5.5-8.1 HB3 GLN 101 - QD2 LEU 418 far 0 96 0 - 5.9-23.4 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 6.2-8.0 HB2 LEU 93 - QD2 LEU 418 far 0 99 0 - 6.7-21.9 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 7.2-13.0 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 7.7-9.8 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 9.0-11.2 QB ARG 46 - QD2 LEU 418 far 0 93 0 - 9.1-20.6 HB3 GLU 113 - QD2 LEU 418 far 0 83 0 - 9.6-17.9 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 11 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 14 65 40 52 1.8-4.0 3.0/3941=27, ~3593=13...(6) HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 3.4-7.2 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.8-6.4 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 5.1-7.2 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 6.1-8.9 HB2 LEU 93 - QD1 LEU 418 far 0 99 0 - 6.5-21.9 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.5-9.5 HB3 GLU 113 - QD1 LEU 418 far 0 83 0 - 7.7-17.7 HB3 GLN 101 - QD1 LEU 418 far 0 96 0 - 8.2-23.4 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 3 out of 16 assignments used, quality = 0.99: HB2 LEU 118 + QD1 LEU 118 OK 97 100 100 97 2.0-2.7 3.1=88, 1303/3921=29...(8) HG2 PRO 109 + QD1 LEU 118 OK 74 92 88 92 1.8-3.7 2.3/3940=44, 3.8/3924=23...(18) QB GLU 114 + QD1 LEU 118 OK 29 99 35 83 1.8-5.4 3880/2.1=23, ~3882=21...(15) QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.4-6.7 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 6.4-8.0 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 6.5-11.2 HG3 PRO 98 - QD1 LEU 418 far 0 85 0 - 6.6-25.6 QG GLU 90 - QD1 LEU 418 far 0 85 0 - 7.3-21.0 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 7.3-14.1 HB3 GLN 64 - QD1 LEU 418 far 0 83 0 - 7.3-20.4 QB GLU 67 - QD1 LEU 418 far 0 100 0 - 7.4-19.3 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 7.8-9.1 QB GLN 105 - QD1 LEU 418 far 0 68 0 - 7.8-23.6 HB2 GLU 60 - QD1 LEU 418 far 0 100 0 - 8.0-16.8 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 8.2-9.3 HG3 PRO 97 - QD1 LEU 418 far 0 81 0 - 8.5-20.8 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 17 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 48 95 55 92 1.8-4.4 2.5/3876=33, 3880=30...(14) HG2 PRO 109 + QD2 LEU 118 OK 29 81 38 95 3.3-5.5 2.3/3689=38, ~3940=30...(16) HG3 PRO 98 - QD2 LEU 418 far 0 71 0 - 4.5-25.9 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 4.5-10.8 HB3 GLN 64 - QD2 LEU 418 far 0 93 0 - 6.3-20.7 QB GLU 67 - QD2 LEU 418 far 0 100 0 - 6.7-19.4 HB2 GLU 60 - QD2 LEU 418 far 0 100 0 - 7.2-17.1 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 7.5-14.6 HG3 PRO 97 - QD2 LEU 418 far 0 65 0 - 7.6-21.5 QG GLU 90 - QD2 LEU 418 far 0 95 0 - 7.9-20.7 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 8.2-10.1 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 8.4-9.2 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 8.8-9.9 QB GLN 71 - QD2 LEU 418 far 0 93 0 - 9.2-23.7 QG GLU 53 - QD2 LEU 418 far 0 68 0 - 9.4-16.6 HB2 GLU 60 - QD2 LEU 118 far 0 100 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.98 A increased from 3.53 A): 1 out of 6 assignments used, quality = 1.00: QB GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.6-4.0 3935/2.1=84, 2.1/3934=77...(10) HB2 GLN 64 - QD2 LEU 418 far 0 85 0 - 6.4-19.3 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 6.9-13.1 HG2 PRO 97 - QD2 LEU 418 far 0 87 0 - 8.2-22.3 QG GLU 125 - QD2 LEU 418 far 0 100 0 - 8.4-26.1 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 8.9-18.1 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 4 assignments used, quality = 1.00: QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 1.9-3.9 3936/2.1=69, 2.1/3933=63...(13) HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 5.8-12.0 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 6.9-9.2 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 8.7-16.6 Violated in 1 structures by 0.01 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.94: QB GLN 107 + QD1 LEU 118 OK 94 100 98 97 1.7-3.1 2.1/3936=58, 3933/2.1=52...(10) HB2 GLN 64 - QD1 LEU 418 far 0 85 0 - 6.6-18.9 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 7.9-13.0 HB VAL 88 - QD1 LEU 118 far 0 81 0 - 8.8-11.5 HG2 PRO 97 - QD1 LEU 418 far 0 87 0 - 9.4-21.7 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 9.7-11.6 QG GLU 125 - QD1 LEU 418 far 0 100 0 - 9.8-25.6 Violated in 1 structures by 0.05 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.7-3.7 2.1/3935=76, 3934/2.1=68...(15) HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 7.1-9.8 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 7.6-12.4 HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 8.5-15.8 HG2 GLU 113 - QD1 LEU 418 far 0 65 0 - 8.9-16.5 Violated in 3 structures by 0.03 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 14 assignments used, quality = 0.88: HA ALA 115 + QD2 LEU 118 OK 88 93 95 99 2.4-3.7 3942/2.1=80, 3888/2.1=65...(16) QA GLY 121 - QD2 LEU 118 far 0 68 0 - 4.6-5.9 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 4.7-6.1 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 4.9-14.7 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 6.1-10.9 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 6.3-8.3 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 6.6-7.8 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 6.7-7.6 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 7.3-8.9 QA GLY 106 - QD2 LEU 418 far 0 100 0 - 7.8-25.5 HA GLN 91 - QD2 LEU 418 far 0 85 0 - 7.8-19.7 QA GLY 127 - QD2 LEU 418 far 0 89 0 - 8.3-30.7 HA GLN 105 - QD2 LEU 418 far 0 76 0 - 8.5-25.1 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 9.3-16.0 Violated in 3 structures by 0.07 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 4.96 A increased from 3.96 A): 1 out of 12 assignments used, quality = 0.88: HA VAL 104 + QD2 LEU 118 OK 88 89 100 100 3.5-5.1 3586/3.1=61...(13) HD3 PRO 98 - QD2 LEU 418 far 2 81 3 - 5.4-23.9 HA3 GLY 94 - QD2 LEU 418 far 0 68 0 - 6.3-21.1 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 6.5-8.1 QA GLY 128 - QD2 LEU 118 far 0 73 0 - 6.6-16.6 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.7-7.3 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 6.8-10.9 HD2 PRO 97 - QD2 LEU 418 far 0 100 0 - 7.5-20.0 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 8.4-16.0 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 8.8-9.7 QA GLY 128 - QD2 LEU 418 far 0 73 0 - 9.3-31.0 HA3 GLY 94 - QD2 LEU 118 far 0 68 0 - 9.9-12.4 Violated in 3 structures by 0.03 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 5.16 A increased from 4.35 A): 1 out of 1 assignment used, quality = 0.76: HD2 PRO 109 + QD2 LEU 118 OK 76 76 100 100 3.7-5.2 3940/2.1=99, 3.0/3689=56...(16) Violated in 2 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 = 0.74: HD2 PRO 109 + QD1 LEU 118 OK 74 76 100 97 1.8-4.0 3.6/3924=39, 3939/2.1=35...(18) Violated in 2 structures by 0.02 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 11 assignments used, quality = 0.93: HA VAL 104 + QD1 LEU 118 OK 93 99 100 94 1.6-3.2 3586/3.1=38...(14) HA3 GLY 94 - QD1 LEU 418 far 0 100 0 - 4.7-21.2 HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.4-7.1 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 6.5-7.9 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 7.4-10.0 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 7.8-11.2 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 7.9-8.9 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 8.0-10.8 HD2 PRO 97 - QD1 LEU 418 far 0 65 0 - 8.1-19.5 HA GLU 113 - QD1 LEU 418 far 0 99 0 - 8.8-16.6 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 9.9-12.0 Violated in 4 structures by 0.04 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 12 assignments used, quality = 0.95: HA ALA 115 + QD1 LEU 118 OK 95 99 100 96 1.6-2.8 3937/2.1=53, 3888/2.1=53...(14) HA GLN 105 - QD1 LEU 118 far 0 60 0 - 4.2-6.1 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 4.3-6.2 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.1-6.5 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 5.4-7.0 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 6.5-16.0 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 7.7-10.9 HA GLN 91 - QD1 LEU 118 far 0 71 0 - 8.2-10.1 HA GLN 91 - QD1 LEU 418 far 0 71 0 - 8.8-20.2 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 9.5-15.6 QA GLY 106 - QD1 LEU 418 far 0 99 0 - 9.7-25.3 HA GLN 105 - QD1 LEU 418 far 0 60 0 - 9.8-25.3 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 119 - HG LEU 118 far 0 100 0 - 5.6-6.4 Violated in 20 structures by 1.70 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: HG LEU 96 - HA VAL 119 poor 19 76 25 - 3.4-7.4 HB3 ARG 103 - HA VAL 119 poor 7 85 30 26 3.8-5.7 3556/4006=26 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 7.3-10.7 QB ALA 61 - HA VAL 119 far 0 100 0 - 7.5-10.4 QB ALA 61 - HA VAL 419 far 0 100 0 - 9.9-14.3 Violated in 12 structures by 0.38 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 3.5-5.1 1879=97, 3.1/4006=83...(7) HG12 ILE 100 - HA VAL 119 far 8 100 8 - 4.4-6.7 QB ALA 63 - HA VAL 419 far 0 63 0 - 7.4-15.6 HG12 ILE 100 - HA VAL 419 far 0 100 0 - 9.7-21.6 QB ALA 63 - HA VAL 119 far 0 63 0 - 9.8-15.4 Violated in 5 structures by 0.07 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 2 out of 10 assignments used, quality = 0.90: QG2 ILE 100 + HA VAL 119 OK 79 100 100 79 1.7-3.0 1610/3.2=43, 1675/616=22...(9) QD1 LEU 122 + HA VAL 119 OK 56 63 98 91 1.8-3.5 4006=51, 2.1/4002=36...(8) QQG VAL 104 - HA VAL 119 poor 10 71 35 39 3.0-4.7 3591/3947=17...(4) QD2 LEU 122 - HA VAL 119 far 8 60 13 - 3.0-5.2 QD1 ILE 100 - HA VAL 119 far 2 89 3 - 3.4-5.2 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 4.3-6.3 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 5.7-6.1 QD1 ILE 100 - HA VAL 419 far 0 89 0 - 7.7-16.4 HB3 LEU 96 - HA VAL 419 far 0 76 0 - 9.2-20.6 QQG VAL 104 - HA VAL 419 far 0 71 0 - 9.4-18.2 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 2 assignments used, quality = 0.99: QD1 LEU 96 + HA VAL 119 OK 99 99 100 100 3.2-4.9 3319/3958=89...(13) QD1 LEU 96 - HA VAL 419 far 0 99 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.50 A increased from 5.42 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + HA VAL 119 OK 92 99 93 100 3.6-6.3 1744/3958=96...(14) QD2 LEU 96 - HA VAL 419 far 0 99 0 - 8.4-14.9 Violated in 3 structures by 0.07 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.4-3.2 1744=92, 2.1/3951=67...(15) QD2 LEU 96 - QG1 VAL 419 far 0 100 0 - 5.3-10.8 Violated in 0 structures by 0.00 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - QG1 VAL 119 far 0 100 0 - 5.8-8.7 QD2 LEU 62 - QG1 VAL 419 far 0 100 0 - 8.1-10.0 Violated in 20 structures by 3.14 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.4-1.8 3319=87, 2.1/3949=62...(16) QD1 LEU 96 - QG1 VAL 419 far 0 99 0 - 7.3-12.6 Violated in 0 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.64 A increased from 3.43 A): 1 out of 7 assignments used, quality = 0.84: HG LEU 96 + QG1 VAL 119 OK 84 85 100 99 1.5-3.8 2.1/3951=78, 2.1/3949=76...(8) HB2 LEU 122 - QG1 VAL 119 poor 20 99 20 - 3.8-5.5 HG2 ARG 103 - QG1 VAL 119 far 2 78 3 - 2.6-7.2 HG LEU 96 - QG1 VAL 419 far 0 85 0 - 7.8-14.4 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 8.9-11.1 QB ARG 66 - QG1 VAL 119 far 0 99 0 - 9.5-12.3 QB ARG 66 - QG1 VAL 419 far 0 99 0 - 9.9-14.1 Violated in 2 structures by 0.01 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 0 out of 7 assignments used, quality = 0.00: HG12 ILE 100 - QG1 VAL 119 poor 18 100 20 92 3.6-5.3 3468/3951=44...(10) QB ALA 63 - QG1 VAL 419 far 0 63 0 - 4.8-11.0 HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.0-6.9 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 6.6-10.5 HG12 ILE 100 - QG1 VAL 419 far 0 100 0 - 6.7-16.5 QG ARG 66 - QG1 VAL 419 far 0 93 0 - 8.7-13.7 QG ARG 66 - QG1 VAL 119 far 0 93 0 - 9.5-13.4 Violated in 19 structures by 0.59 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 4.55 A increased from 3.83 A): 2 out of 17 assignments used, quality = 0.85: QB ARG 123 + QG2 VAL 119 OK 76 81 100 94 2.8-4.8 2.2/4025=86, ~4028=41 HB VAL 104 + QG2 VAL 119 OK 36 95 65 59 3.9-6.2 3589/1754=57, ~3946=4 HG LEU 122 - QG2 VAL 119 far 15 87 18 - 3.9-6.2 HG LEU 118 - QG2 VAL 119 far 9 87 10 - 4.1-6.8 HB3 GLN 101 - QG2 VAL 419 far 2 100 3 - 4.1-17.6 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 5.2-13.4 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 5.9-8.0 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 6.7-9.6 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 6.8-9.2 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 7.0-10.9 HB2 LEU 93 - QG2 VAL 419 far 0 78 0 - 7.0-16.7 QB ARG 123 - QG2 VAL 419 far 0 81 0 - 7.9-15.7 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 8.6-14.0 HB3 GLU 125 - QG2 VAL 419 far 0 89 0 - 9.1-21.2 QB ARG 46 - QG2 VAL 419 far 0 63 0 - 9.4-18.0 HB VAL 104 - QG2 VAL 419 far 0 95 0 - 9.6-17.6 HB2 LEU 65 - QG2 VAL 119 far 0 99 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 4.30 A increased from 3.82 A): 2 out of 7 assignments used, quality = 0.93: HG LEU 96 + QG2 VAL 119 OK 79 85 93 100 1.7-4.9 2.1/1753=89, 2.1/1754=89...(12) HB2 LEU 122 + QG2 VAL 119 OK 69 99 73 96 3.5-5.8 1882/3.2=57...(7) HG2 ARG 103 - QG2 VAL 119 far 2 78 3 - 4.2-7.5 HG LEU 96 - QG2 VAL 419 far 0 85 0 - 6.5-13.5 HG2 ARG 103 - QG2 VAL 419 far 0 78 0 - 9.3-19.6 QB ARG 66 - QG2 VAL 419 far 0 99 0 - 9.5-14.7 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.8-12.4 Violated in 2 structures by 0.02 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.89: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.6-4.8 1491=84, 804/806=81...(6) QB TYR 52 - QG2 VAL 419 lone 3 100 33 10 4.1-8.1 2061/2156=9 QB TYR 52 - QG2 VAL 119 far 2 100 3 - 4.5-6.8 HB2 ASP 120 - QG2 VAL 419 far 0 89 0 - 7.0-16.2 Violated in 1 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 = 0.99: HA VAL 119 + QG1 VAL 119 OK 99 100 100 100 2.0-3.0 3.2=93, 3.0/3969=51...(11) Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.98: HA ALA 116 + QG1 VAL 119 OK 98 98 100 100 1.6-3.8 3883=87, 1759/2.1=47...(13) HA ALA 115 - QG1 VAL 119 far 8 81 10 - 3.7-5.2 HD2 PRO 98 - QG1 VAL 419 far 2 87 3 - 3.9-19.0 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 6.9-9.0 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 7.8-10.0 HA ALA 116 - QG1 VAL 419 far 0 98 0 - 8.7-14.7 Violated in 4 structures by 0.02 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 116 - HB VAL 119 far 15 98 15 - 3.1-5.9 HD2 PRO 98 - HB VAL 419 far 2 87 3 - 4.1-22.8 HA ALA 115 - HB VAL 119 far 0 81 0 - 6.1-8.2 HD2 PRO 98 - HB VAL 119 far 0 87 0 - 9.0-12.5 HA LEU 89 - HB VAL 119 far 0 83 0 - 10.0-12.0 Violated in 16 structures by 1.33 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 4 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.0-3.6 616=99, 3995/4006=74...(10) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 6.9-9.4 HE21 GLN 64 - HA VAL 419 far 0 100 0 - 7.0-19.5 HE21 GLN 101 - HA VAL 419 far 0 60 0 - 8.5-21.9 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 2.8-2.9 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 3 assignments used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.5-3.6 3.6=100 H ALA 55 - HA VAL 419 far 0 100 0 - 8.3-19.2 H ALA 55 - HA VAL 119 far 0 100 0 - 9.8-14.4 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 7 assignments used, quality = 0.37: HZ PHE 92 + HB VAL 119 OK 37 99 38 100 3.5-6.0 174/2.1=92, 181/2.1=83...(10) HE22 GLN 59 - HB VAL 119 far 9 90 10 - 3.3-10.1 HE22 GLN 64 - HB VAL 419 far 3 65 5 - 4.3-18.3 HE22 GLN 59 - HB VAL 419 far 0 90 0 - 5.7-19.3 QD PHE 92 - HB VAL 119 far 0 83 0 - 5.7-7.2 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 6.5-9.4 HZ PHE 92 - HB VAL 419 far 0 99 0 - 9.7-16.9 Violated in 16 structures by 0.77 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.63 A increased from 3.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.2-3.6 3.9=82, 1312/2.1=81...(7) Violated in 0 structures by 0.00 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 4.25 A increased from 3.78 A): 1 out of 3 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 100 2.5-4.3 4.4=90, 3981/2.1=80...(8) H ALA 55 - HB VAL 419 far 0 100 0 - 6.7-17.1 H ALA 55 - HB VAL 119 far 0 100 0 - 9.0-12.9 Violated in 1 structures by 0.00 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 4 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.5-2.5 1312=96, 3.0/3958=46...(12) H GLN 91 - QG1 VAL 119 far 0 99 0 - 8.3-10.2 H VAL 119 - QG1 VAL 419 far 0 99 0 - 9.5-17.1 H GLY 128 - QG1 VAL 119 far 0 60 0 - 9.6-16.9 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 4 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 2.2-3.9 807=94, 806/2.1=72...(11) H ALA 55 - QG1 VAL 419 far 0 100 0 - 7.4-14.6 H ALA 55 - QG1 VAL 119 far 0 100 0 - 8.2-11.4 H ASP 120 - QG1 VAL 419 far 0 95 0 - 8.7-16.7 Violated in 4 structures by 0.02 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.78 A increased from 3.55 A): 2 out of 10 assignments used, quality = 0.97: HZ PHE 92 + QG1 VAL 119 OK 90 92 98 100 2.4-4.3 174=92, 2.2/163=73...(16) QD PHE 92 + QG1 VAL 119 OK 67 97 70 99 3.1-5.0 2.2/163=73, 148/3951=50...(12) HE22 GLN 59 - QG1 VAL 119 poor 20 99 20 - 3.3-7.8 H LEU 96 - QG1 VAL 119 poor 16 63 25 - 3.7-5.9 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 4.6-6.9 HE22 GLN 59 - QG1 VAL 419 far 0 99 0 - 4.6-14.6 H LEU 96 - QG1 VAL 419 far 0 63 0 - 4.8-14.3 QD PHE 92 - QG1 VAL 419 far 0 97 0 - 8.0-11.4 HZ PHE 92 - QG1 VAL 419 far 0 92 0 - 8.5-12.9 H PHE 50 - QG1 VAL 419 far 0 96 0 - 9.9-15.7 Violated in 2 structures by 0.02 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 1.8-3.3 163=99, 2.2/174=64...(17) QE PHE 92 - QG1 VAL 419 far 0 99 0 - 7.7-10.9 HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 7.8-12.3 HD2 HIS 51 - QG1 VAL 419 far 0 85 0 - 9.9-15.2 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 2 assignments used, quality = 0.96: QE TYR 52 + QG2 VAL 119 OK 96 96 100 100 2.4-4.1 238=94, 240/1753=59...(12) QE TYR 52 - QG2 VAL 419 far 0 96 0 - 5.3-8.9 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 2 assignments used, quality = 0.96: QE TYR 52 + QG1 VAL 119 OK 96 96 100 100 3.0-4.5 3974/2.1=94, 240/3949=83...(9) QE TYR 52 - QG1 VAL 419 far 0 96 0 - 6.1-9.9 Violated in 0 structures by 0.00 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 4.22 A increased from 3.97 A): 2 out of 10 assignments used, quality = 0.94: HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 2.4-4.5 181=89, 174/2.1=77...(16) HE22 GLN 59 + QG2 VAL 119 OK 20 99 33 63 1.9-7.0 866/2156=35, 167/841=19...(7) QD PHE 92 - QG2 VAL 119 far 10 97 10 - 4.1-6.4 H LEU 96 - QG2 VAL 119 far 6 63 10 - 4.5-7.1 H LEU 96 - QG2 VAL 419 far 3 63 5 - 3.5-13.2 HE22 GLN 59 - QG2 VAL 419 far 2 99 3 - 4.6-15.2 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 6.6-9.4 QD PHE 92 - QG2 VAL 419 far 0 97 0 - 7.6-11.1 HZ PHE 92 - QG2 VAL 419 far 0 92 0 - 8.1-12.8 H PHE 50 - QG2 VAL 419 far 0 96 0 - 9.0-14.1 Violated in 4 structures by 0.02 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 6 assignments used, quality = 1.00: QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 2.1-4.6 163/2.1=92, 2.2/181=77...(16) QD PHE 50 - QG2 VAL 419 far 0 76 0 - 5.7-10.6 QE PHE 92 - QG2 VAL 419 far 0 100 0 - 7.3-10.7 HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 8.0-12.8 HD2 HIS 51 - QG2 VAL 419 far 0 97 0 - 8.0-14.2 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.3-9.9 Violated in 3 structures by 0.01 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 5 assignments used, quality = 0.99: H LEU 122 + QG2 VAL 119 OK 99 100 100 100 3.9-4.9 616/3.2=85, 1328/2.1=70...(6) HE21 GLN 101 - QG2 VAL 419 far 3 60 5 - 4.6-15.4 HE21 GLN 64 - QG2 VAL 419 lone 0 100 28 1 4.1-13.8 HE21 GLN 101 - QG2 VAL 119 far 0 60 0 - 5.6-7.3 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 8.6-12.5 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 1.8-3.8 1312/2.1=83, 4.0=79...(13) H GLN 91 - QG2 VAL 119 far 0 89 0 - 9.6-11.9 Violated in 2 structures by 0.01 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.4-3.3 806=95, 3970/2.1=69...(12) H ALA 55 - QG2 VAL 419 far 0 100 0 - 5.0-13.6 H ALA 55 - QG2 VAL 119 far 0 100 0 - 6.0-10.1 H ASP 120 - QG2 VAL 419 far 0 95 0 - 8.7-16.8 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 6 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.8-2.9 2.5=100 HE21 GLN 64 - QA GLY 421 far 0 100 0 - 5.5-21.3 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 5.8-10.9 HE21 GLN 101 - QA GLY 421 far 0 65 0 - 7.4-21.0 H LEU 122 - QA GLY 106 far 0 70 0 - 9.2-11.3 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 9.5-11.2 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 7 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 - 5.3-6.0 H VAL 104 - QA GLY 121 far 0 99 0 - 7.3-10.0 H VAL 104 - QA GLY 421 far 0 99 0 - 8.4-25.7 H ALA 115 - QA GLY 121 far 0 71 0 - 9.4-10.8 H GLY 121 - QA GLY 406 far 0 69 0 - 9.7-29.2 H ALA 115 - QA GLY 106 far 0 43 0 - 9.8-12.1 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 3 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.9-2.9 3.0=100 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 8.7-15.1 HE21 GLN 64 - HA LEU 422 far 0 100 0 - 9.9-23.9 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.77 A increased from 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=100 Violated in 0 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.2-2.6 1326=86, 1327/1.8=66...(19) HE21 GLN 64 - HB2 LEU 422 far 0 100 0 - 9.0-21.4 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 4 assignments used, quality = 1.00: H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.5-3.7 4.0=98, 1326/1.8=97...(18) HE21 GLN 59 - HB3 LEU 122 far 0 78 0 - 8.7-15.2 HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 9.4-12.5 H GLY 57 - HB3 LEU 422 far 0 73 0 - 10.0-20.0 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 4 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 2.3-3.0 1324=99, 1326/3.0=74...(16) HE21 GLN 59 - HG LEU 122 far 0 57 0 - 7.1-13.8 HE21 GLN 64 - HG LEU 422 far 0 100 0 - 8.1-23.6 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.72 A increased from 4.20 A): 1 out of 2 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 2.2-4.6 3.6/563=81, 593/1324=79...(8) H LEU 118 - HG LEU 122 far 0 100 0 - 5.4-6.5 Violated in 1 structures by 0.00 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 - 6.6-16.0 H ALA 115 - HG LEU 122 far 0 95 0 - 9.7-11.6 Violated in 20 structures by 4.71 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 4.13 A increased from 3.89 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.5-4.2 1324/2.1=93, 3.0/934=85...(16) HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 7.4-13.6 HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 8.0-12.0 HE21 GLN 64 - QD2 LEU 422 far 0 100 0 - 8.6-20.7 H PHE 47 - QD2 LEU 86 far 0 78 0 - 9.2-11.0 Violated in 2 structures by 0.00 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 5.00 A increased from 4.21 A): 1 out of 6 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 2.5-5.1 3.6/934=92, 3989/2.1=82...(10) H GLN 82 - QD2 LEU 386 far 2 65 3 - 5.4-21.6 H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.2-7.3 H GLN 82 - QD2 LEU 86 far 0 65 0 - 7.7-8.8 H GLU 114 - QD2 LEU 386 far 0 77 0 - 8.7-18.7 H GLU 114 - QD2 LEU 86 far 0 77 0 - 9.6-11.5 Violated in 1 structures by 0.00 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.94: H ARG 103 + QD1 LEU 122 OK 94 99 98 97 3.6-5.2 3560/4007=58...(14) H ILE 100 - QD1 LEU 122 far 7 100 8 - 4.7-6.6 H ILE 100 - QD1 LEU 422 far 0 100 0 - 9.9-21.7 Violated in 1 structures by 0.05 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.79 A increased from 3.37 A): 1 out of 2 assignments used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 3.2-4.2 1324/2.1=82...(18) HE21 GLN 64 - QD1 LEU 422 far 0 100 0 - 7.8-18.9 Violated in 3 structures by 0.04 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 GLY 128 - QD1 LEU 122 far 0 99 0 - 4.7-14.2 H ALA 115 - QD1 LEU 122 far 0 95 0 - 7.3-10.1 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 3 assignments used, quality = 0.00: H SER 79 - QD2 LEU 386 far 0 100 0 - 7.4-23.8 H SER 79 - QD2 LEU 86 far 0 100 0 - 8.5-9.4 H LEU 68 - QD2 LEU 86 far 0 60 0 - 9.8-11.3 Violated in 20 structures by 4.14 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 3 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 - 6.0-9.2 QB ALA 63 - HB2 LEU 422 far 0 65 0 - 8.7-17.2 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HB3 LEU 122 OK 33 81 65 63 1.9-4.3 ~4008=12, ~4007=11...(15) HG LEU 96 - HB3 LEU 122 far 0 83 0 - 7.0-11.0 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 2.9-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 43 65 78 85 1.8-5.2 568/1.8=22, 4015/4013=22...(17) HB3 GLU 125 - HB3 LEU 122 far 5 99 5 - 2.8-9.5 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 5.5-8.4 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.6-9.4 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 8.7-11.0 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 3 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.6 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 8.8-10.3 QB ALA 63 - HA LEU 422 far 0 65 0 - 9.8-19.4 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.40 A increased from 4.14 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + HG LEU 122 OK 100 100 100 100 1.6-4.5 4006/2.1=92, 616/1324=73...(6) Violated in 1 structures by 0.00 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.40 A): 1 out of 6 assignments used, quality = 0.72: QA GLY 121 + HG LEU 122 OK 72 78 93 100 3.6-5.0 2.5/1324=92, 3607=72...(17) QA GLY 127 - HG LEU 122 far 5 95 5 - 4.4-13.6 QA GLY 106 - HG LEU 122 far 0 100 0 - 6.8-10.1 QA GLY 127 - HG LEU 422 far 0 95 0 - 7.2-34.3 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.6-9.2 HA GLN 105 - HG LEU 122 far 0 85 0 - 9.0-10.7 Violated in 3 structures by 0.06 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.87: HA LEU 118 + HG LEU 122 OK 87 100 98 89 2.8-5.0 3.0/4017=59, 619/1318=50...(4) HA ARG 103 - HG LEU 122 far 0 96 0 - 5.2-7.7 HA GLU 60 - HG LEU 422 far 0 60 0 - 8.8-20.3 HA2 GLY 57 - HG LEU 122 far 0 93 0 - 9.7-15.2 Violated in 4 structures by 0.08 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 4.28 A increased from 3.81 A): 2 out of 6 assignments used, quality = 0.74: HA ILE 100 + QD1 LEU 122 OK 65 96 98 70 2.0-4.3 3496/3994=22...(8) QA GLY 121 + QD1 LEU 122 OK 25 78 33 100 4.5-5.4 2.5/3995=78, ~1324=56...(14) HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.6-8.5 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 8.9-11.3 QA GLY 121 - QD1 LEU 422 far 0 78 0 - 9.1-22.1 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 9.8-12.6 Violated in 1 structures by 0.02 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 119 + QD1 LEU 122 OK 89 100 98 91 1.8-3.5 4002/2.1=43, 616/3995=37...(8) Violated in 3 structures by 0.06 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.99: QD ARG 103 + QD1 LEU 122 OK 99 100 100 99 1.6-4.0 4008/2.1=77...(23) HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 6.3-8.7 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 6.5-9.7 QD ARG 124 - QD1 LEU 422 far 0 87 0 - 6.7-24.5 Violated in 1 structures by 0.00 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 1 out of 9 assignments used, quality = 0.93: QD ARG 103 + QD2 LEU 122 OK 93 100 98 95 1.8-3.7 4007/2.1=58, 3546=30...(18) QD ARG 124 - QD2 LEU 122 far 0 71 0 - 4.5-9.3 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 6.1-10.7 HA LEU 73 - QD2 LEU 86 far 0 72 0 - 6.2-8.6 HD2 ARG 108 - QD2 LEU 86 far 0 48 0 - 6.4-12.6 HD2 ARG 70 - QD2 LEU 386 far 0 62 0 - 8.2-19.9 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 8.2-10.1 QD ARG 124 - QD2 LEU 422 far 0 71 0 - 8.7-26.1 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 9.6-12.7 Violated in 1 structures by 0.01 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 9 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.7 3.1=100 HG12 ILE 100 - QD2 LEU 122 far 0 100 0 - 4.9-8.8 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 6.6-14.3 QB ALA 63 - QD2 LEU 422 far 0 65 0 - 8.4-16.6 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 9.4-11.1 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 9.4-10.7 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 9.4-12.4 QG ARG 74 - QD2 LEU 386 far 0 73 0 - 9.5-21.0 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 17 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 53 83 78 83 1.9-4.2 3.4/4008=26, 4015/2.1=19...(19) HB3 GLU 125 - QD2 LEU 122 far 5 100 5 - 2.4-8.3 HB3 GLU 81 - QD2 LEU 386 far 2 78 3 - 3.1-20.2 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 4.8-6.9 HB3 GLU 113 - QD2 LEU 386 far 0 62 0 - 6.1-16.2 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 6.5-7.6 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.9-9.9 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 7.4-9.7 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 7.8-9.3 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 8.3-9.9 HB3 PRO 112 - QD2 LEU 386 far 0 42 0 - 8.9-17.6 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 9.1-12.8 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 9.2-10.4 HB3 GLN 101 - QD2 LEU 422 far 0 93 0 - 9.6-23.6 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 9.6-11.7 HB3 GLU 125 - QD2 LEU 422 far 0 100 0 - 9.9-27.8 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 3.18 A increased from 2.82 A): 2 out of 10 assignments used, quality = 0.97: HB2 LEU 122 + QD2 LEU 122 OK 96 96 100 100 3.1-3.2 3.1=100 HG2 ARG 103 + QD2 LEU 122 OK 41 65 68 92 1.8-4.7 2.5/4008=48, ~4007=24...(18) HB2 LYS 80 - QD2 LEU 386 far 3 69 5 - 3.1-17.8 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.2-10.7 QB ARG 66 - QD2 LEU 386 far 0 78 0 - 5.5-13.9 HB3 PRO 109 - QD2 LEU 86 far 0 46 0 - 7.4-10.2 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 7.6-9.3 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 8.3-9.5 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 9.3-11.6 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.1-2.7 3.1=88, 1.8/4014=78...(16) HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 4.9-8.2 HG12 ILE 100 - QD1 LEU 122 far 0 99 0 - 5.1-7.3 QB ALA 63 - QD1 LEU 422 far 0 83 0 - 6.9-15.3 QB ALA 63 - QD1 LEU 122 far 0 83 0 - 9.6-14.5 HB2 LEU 96 - QD1 LEU 422 far 0 71 0 - 9.8-20.3 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 5 assignments used, quality = 0.82: HB2 LEU 122 + QD1 LEU 122 OK 82 85 100 96 1.9-2.7 3.1=58, 1.8/4013=52...(17) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 3.9-9.0 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 7.6-11.0 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 7.8-10.3 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 9.8-13.9 Violated in 1 structures by 0.00 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 2 out of 11 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 47 65 95 76 1.8-3.8 3.4/4007=17, 4011/2.1=16...(17) HB VAL 104 - QD1 LEU 122 poor 8 78 53 20 2.4-5.7 728/726=8, 456=7, 3.0/452=7 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 4.1-6.7 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 4.5-9.9 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 6.3-8.1 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 6.9-10.4 HB3 GLN 101 - QD1 LEU 422 far 0 99 0 - 7.9-22.9 HB3 GLU 125 - QD1 LEU 422 far 0 99 0 - 9.1-26.1 HB2 LEU 93 - QD1 LEU 422 far 0 95 0 - 9.4-22.0 HB3 GLU 113 - QD1 LEU 422 far 0 71 0 - 9.7-20.6 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 4 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.9-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 6.4-9.9 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 6.8-10.2 QB ALA 63 - HG LEU 422 far 0 83 0 - 8.2-18.8 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.72 A increased from 4.19 A): 1 out of 4 assignments used, quality = 0.64: HB3 LEU 118 + HG LEU 122 OK 64 76 100 84 3.5-5.0 3.0/4004=69, 540=29...(4) QB ALA 55 - HG LEU 422 far 0 97 0 - 5.7-18.5 QB ALA 102 - HG LEU 122 far 0 100 0 - 7.1-9.4 QB ALA 102 - HG LEU 422 far 0 100 0 - 7.6-25.7 Violated in 3 structures by 0.03 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 5 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 - 4.7-8.3 QQG VAL 104 - HG LEU 122 far 0 100 0 - 4.8-6.0 QD1 ILE 100 - HG LEU 422 far 0 97 0 - 9.1-18.8 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 2.0-2.7 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.1-2.7 3.1=100 QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 4.9-7.4 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 4.9-7.1 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.94: QD1 ILE 100 + HA ARG 123 OK 84 100 90 93 3.2-5.2 2729/4.2=55, 3484=54...(9) QG2 ILE 100 + HA ARG 123 OK 64 71 100 90 1.9-3.6 4039/2.5=44, 3.0/3484=43...(8) QD1 LEU 122 - HA ARG 123 far 12 99 13 - 4.7-5.8 QD2 LEU 122 - HA ARG 123 far 12 99 13 - 2.1-6.1 QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.3-8.8 QD1 ILE 100 - HA ARG 423 far 0 100 0 - 8.6-15.7 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 5 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 - 6.1-10.0 HG3 ARG 123 - QD ARG 423 far 0 100 0 - 8.9-17.2 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 9.0-14.4 HG3 ARG 103 - QD ARG 423 far 0 98 0 - 9.8-21.4 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 9 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB ILE 100 - QD ARG 123 far 0 97 0 - 4.0-6.2 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 4.1-7.5 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 4.7-7.9 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 5.1-8.6 HG2 ARG 123 - QD ARG 423 far 0 100 0 - 8.1-18.2 HB ILE 100 - QD ARG 423 far 0 97 0 - 8.5-16.1 HG2 ARG 103 - QD ARG 423 far 0 99 0 - 8.5-20.4 HB3 ARG 124 - QD ARG 423 far 0 65 0 - 9.1-23.4 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 11 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.6 2.2=100 HB3 PRO 98 - QD ARG 423 far 2 90 3 - 1.9-19.0 HB2 GLU 53 - QD ARG 423 lone 0 100 28 0 2.5-14.5 HB3 GLN 101 - QD ARG 423 far 0 78 0 - 4.8-17.2 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 5.9-9.3 QB ARG 123 - QD ARG 423 far 0 100 0 - 6.4-17.0 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 6.9-11.9 HB VAL 104 - QD ARG 123 far 0 99 0 - 7.1-10.2 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 8.3-10.9 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 9.0-13.5 HB2 ARG 103 - QD ARG 423 far 0 76 0 - 9.6-20.1 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.85 A increased from 3.62 A): 1 out of 3 assignments used, quality = 0.97: QG2 VAL 119 + QD ARG 123 OK 97 99 100 98 2.2-4.1 1756=75, 2.1/4028=48...(6) QD2 LEU 68 - QD ARG 423 far 0 98 0 - 7.6-20.4 QG2 VAL 119 - QD ARG 423 far 0 99 0 - 7.9-13.4 Violated in 2 structures by 0.02 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 1 out of 7 assignments used, quality = 0.96: QD1 ILE 100 + QD ARG 123 OK 96 97 100 100 1.7-4.0 2729=97, 3484/4.2=35...(13) QD2 LEU 122 - QD ARG 123 far 7 100 8 - 4.1-7.9 QD1 ILE 100 - QD ARG 423 far 0 97 0 - 4.8-11.7 QD1 LEU 122 - QD ARG 123 far 0 100 0 - 4.9-7.1 QQG VAL 104 - QD ARG 123 far 0 100 0 - 6.0-7.6 QQG VAL 104 - QD ARG 423 far 0 100 0 - 7.3-13.7 QD1 LEU 122 - QD ARG 423 far 0 100 0 - 8.9-17.3 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 4.07 A increased from 3.62 A): 1 out of 4 assignments used, quality = 0.96: HA ASP 120 + QD ARG 123 OK 96 98 100 98 1.8-4.1 4031/2.2=62, 4035/2.5=55...(6) HA GLU 125 - QD ARG 123 far 0 89 0 - 6.0-10.0 HA ASP 120 - QD ARG 423 far 0 98 0 - 8.0-18.3 HA GLU 125 - QD ARG 423 far 0 89 0 - 8.6-24.1 Violated in 1 structures by 0.00 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 1 out of 10 assignments used, quality = 0.22: HB VAL 119 + QD ARG 123 OK 22 99 25 89 3.8-5.6 2.1/4025=75, 4.4/4042=29...(4) HG2 PRO 58 - QD ARG 123 far 15 100 15 - 3.5-6.5 QG GLU 54 - QD ARG 423 far 12 100 13 - 3.7-14.0 QG GLU 54 - QD ARG 123 poor 7 100 25 30 1.9-8.4 2190/4040=26, 8117/2729=4 HG2 PRO 97 - QD ARG 123 far 0 81 0 - 4.8-7.9 HG2 PRO 97 - QD ARG 423 far 0 81 0 - 5.4-15.4 HB2 GLN 64 - QD ARG 423 far 0 83 0 - 8.0-20.0 HG2 PRO 58 - QD ARG 423 far 0 100 0 - 8.4-17.1 HG3 GLU 67 - QD ARG 423 far 0 98 0 - 9.4-23.9 HB VAL 119 - QD ARG 423 far 0 99 0 - 9.7-16.7 Violated in 19 structures by 0.99 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.6 2.2=100 QD ARG 123 - QB ARG 423 far 0 100 0 - 6.4-17.0 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 4 assignments used, quality = 0.98: HA ASP 120 + QB ARG 123 OK 98 100 100 98 2.2-4.2 4027/2.2=65, 4035/2.5=63...(6) HA GLU 125 - QB ARG 123 far 0 60 0 - 5.6-8.6 HA GLU 125 - QB ARG 423 far 0 60 0 - 6.9-26.6 HA ASP 120 - QB ARG 423 far 0 100 0 - 7.1-20.9 Violated in 2 structures by 0.00 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.60 A increased from 4.33 A): 1 out of 5 assignments used, quality = 0.97: HA ASP 120 + HG3 ARG 123 OK 97 100 98 100 2.6-4.9 4035/1.8=84, 4027/2.5=79...(5) HA GLU 125 - HG3 ARG 103 far 11 72 15 - 3.8-14.3 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 5.8-9.9 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 8.1-11.0 HA ASP 120 - HG3 ARG 403 far 0 98 0 - 8.3-26.3 Violated in 3 structures by 0.09 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 2.1-3.7 1232=100, 4034/1.8=62...(11) HA LEU 122 - HG3 ARG 123 far 0 87 0 - 4.3-7.4 HA LEU 122 - HG3 ARG 103 far 0 83 0 - 4.3-7.5 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 4.4-8.7 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 7.3-11.1 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 9.8-13.4 Violated in 3 structures by 0.02 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.91 A increased from 3.47 A): 1 out of 10 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-3.9 4.0=96, 1232/1.8=84...(11) HA LEU 122 - HG2 ARG 103 poor 16 80 20 - 4.2-6.0 HA ARG 123 - HG2 ARG 103 lone 3 96 38 7 3.2-8.0 3.0/3565=4, 1231=2, 4021/3555=1 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 4.7-6.6 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 7.8-11.2 HA PRO 75 - HG LEU 86 far 0 67 0 - 8.5-11.8 HA ARG 108 - HG LEU 86 far 0 81 0 - 8.5-13.3 HA ARG 123 - HG2 ARG 423 far 0 100 0 - 9.1-23.2 HB2 SER 111 - HG LEU 86 far 0 71 0 - 9.1-11.8 HA ALA 61 - HG2 ARG 423 far 0 96 0 - 9.5-20.4 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 6 assignments used, quality = 0.99: HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 1.8-4.6 4031/2.5=71, 4032/1.8=69...(5) HA GLU 125 - HG2 ARG 103 far 7 54 13 - 2.9-12.9 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 5.1-10.2 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 7.0-9.7 HA GLU 125 - HG2 ARG 423 far 0 60 0 - 8.8-29.0 HA ASP 120 - HG2 ARG 403 far 0 96 0 - 9.4-25.2 Violated in 2 structures by 0.03 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 4.10 A increased from 3.28 A): 6 out of 14 assignments used, quality = 1.00: QD1 LEU 122 + HG3 ARG 103 OK 96 97 100 100 1.8-4.4 4007/2.5=68, ~4008=46...(20) QD2 LEU 122 + HG3 ARG 103 OK 76 96 80 99 2.0-5.5 4008/2.5=75, ~4007=42...(17) QD1 ILE 100 + HG3 ARG 123 OK 70 100 75 93 2.5-5.3 2729/2.5=72, 3484/4.0=36...(8) QG2 ILE 100 + HG3 ARG 123 OK 62 71 95 92 1.7-4.7 4039/2.5=40, ~2729=34...(12) QQG VAL 104 + HG3 ARG 103 OK 29 98 33 91 3.3-5.7 4.9/3544=42...(7) QG2 ILE 100 + HG3 ARG 103 OK 26 67 45 87 3.6-5.1 425/3549=45, ~3548=40...(9) QD2 LEU 122 - HG3 ARG 123 far 12 99 13 - 2.1-8.2 QD1 LEU 122 - HG3 ARG 123 far 2 99 3 - 4.3-7.9 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 5.7-7.4 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.9-9.2 QD1 ILE 100 - HG3 ARG 423 far 0 100 0 - 7.4-14.1 QG2 ILE 100 - HG3 ARG 423 far 0 71 0 - 8.8-16.9 QQG VAL 104 - HG3 ARG 423 far 0 100 0 - 9.5-16.3 QG2 ILE 100 - HG3 ARG 403 far 0 67 0 - 9.7-21.3 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 11 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 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 3.3-7.7 HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 3.4-6.7 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 3.5-7.2 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 4.0-7.6 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 4.6-6.8 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 5.0-9.3 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 5.3-14.2 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 6.3-10.3 HB3 ARG 124 - HG3 ARG 403 far 0 61 0 - 9.5-29.9 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 4 out of 13 assignments used, quality = 0.96: QD1 LEU 122 + HG2 ARG 103 OK 68 97 78 91 1.8-4.0 4007/2.5=38, ~4008=24...(18) QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 103 OK 57 97 68 88 1.8-4.7 4008/2.5=45, ~4007=22...(16) QD1 ILE 100 + HG2 ARG 123 OK 20 97 28 76 2.2-6.0 2729/2.5=40, 3484/4.0=17...(9) QD2 LEU 122 - HG2 ARG 123 far 2 100 3 - 3.3-7.3 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 4.2-5.8 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.7-7.3 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 5.8-7.2 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 6.3-15.0 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 6.6-8.8 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 7.6-10.3 QQG VAL 104 - HG2 ARG 423 far 0 100 0 - 9.6-16.9 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.76 A increased from 3.34 A): 2 out of 9 assignments used, quality = 0.94: QG2 ILE 100 + QB ARG 123 OK 86 95 100 91 1.6-4.2 ~2729=30, ~4026=28...(16) QD1 ILE 100 + QB ARG 123 OK 56 99 63 91 2.4-5.0 2729/2.2=66, 3484/2.5=36...(13) QD2 LEU 122 - QB ARG 123 far 11 85 13 - 2.5-6.4 QD1 LEU 122 - QB ARG 123 far 2 87 3 - 4.1-6.4 QQG VAL 104 - QB ARG 123 far 0 92 0 - 5.8-8.4 QD1 ILE 100 - QB ARG 423 far 0 99 0 - 5.9-13.3 QG2 ILE 100 - QB ARG 423 far 0 95 0 - 7.7-15.9 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.1-9.4 QQG VAL 104 - QB ARG 423 far 0 92 0 - 9.0-15.2 Violated in 2 structures by 0.02 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.50 A increased from 5.27 A): 1 out of 2 assignments used, quality = 0.90: QE TYR 52 + QD ARG 123 OK 90 99 93 98 3.1-6.1 238/4025=85...(3) QE TYR 52 - QD ARG 423 lone 0 99 33 1 5.1-9.6 Violated in 10 structures by 0.17 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 2.6-4.6 4043/2.5=80, 4044/2.5=76...(8) H LEU 118 - QD ARG 123 far 0 99 0 - 7.5-9.3 H ARG 123 - QD ARG 423 far 0 76 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.50 A increased from 5.34 A): 1 out of 4 assignments used, quality = 1.00: H ASP 120 + QD ARG 123 OK 100 100 100 100 3.8-5.8 3.0/4027=92, 806/4025=85...(6) H ALA 55 - QD ARG 123 far 17 97 18 - 4.8-10.6 H ALA 55 - QD ARG 423 lone 1 97 60 1 2.3-14.1 H ASP 120 - QD ARG 423 far 0 100 0 - 9.5-18.8 Violated in 3 structures by 0.04 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 1.9-4.5 4044/1.8=73, 3.0/1232=69...(8) H ARG 123 - HG3 ARG 103 far 0 88 0 - 4.7-7.7 H LEU 118 - HG3 ARG 103 far 0 89 0 - 6.2-11.2 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.0-11.4 Violated in 7 structures by 0.12 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 1.9-3.8 4043/1.8=73, 1300/2.5=65...(10) H ARG 123 - HG2 ARG 103 poor 6 86 30 24 3.4-6.4 3992/4038=9, 1302/4038=7...(5) H LEU 118 - HG2 ARG 103 far 0 87 0 - 5.7-10.4 H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.8-10.7 Violated in 2 structures by 0.03 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 2 assignments used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.2-3.6 3.6=100 H ARG 124 - HA ARG 423 far 0 97 0 - 9.8-26.3 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 4 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.1-3.1 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 8.0-9.5 H ARG 123 - QB ARG 423 far 0 99 0 - 9.0-22.4 H ALA 61 - QB ARG 423 far 0 81 0 - 9.4-15.4 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 4 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-2.9 3.1=100 QD ARG 103 - HB3 ARG 124 far 4 89 5 - 4.1-12.8 QD ARG 124 - HB3 ARG 424 far 0 99 0 - 8.6-29.5 QD ARG 103 - HB3 ARG 424 far 0 89 0 - 9.3-28.7 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 5 assignments used, quality = 0.93: HB2 ARG 124 + QD ARG 124 OK 93 99 100 94 1.9-2.8 3.1=73, 1.8/4052=62...(5) HB3 ARG 103 - QD ARG 124 far 0 71 0 - 7.3-13.0 QB ALA 61 - QD ARG 424 far 0 100 0 - 8.8-17.9 HB3 ARG 103 - QD ARG 424 far 0 71 0 - 9.1-28.3 HB2 ARG 124 - QD ARG 424 far 0 99 0 - 9.9-28.2 Violated in 1 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 6 assignments used, quality = 0.97: HB3 ARG 124 + QD ARG 124 OK 97 100 100 97 2.0-2.9 3.1=82, 1.8/4051=70...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 3.6-8.7 HB3 GLU 53 - QD ARG 424 far 0 98 0 - 4.8-23.1 HB3 ARG 124 - QD ARG 424 far 0 100 0 - 8.6-29.5 HB ILE 100 - QD ARG 124 far 0 92 0 - 9.1-12.1 HB ILE 100 - QD ARG 424 far 0 92 0 - 9.2-24.4 Violated in 4 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 124 - QD ARG 424 far 0 100 0 - 9.0-25.7 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 5 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 8 78 10 - 1.9-7.5 HB3 GLU 53 - QG ARG 424 far 0 98 0 - 4.8-22.4 HB ILE 100 - QG ARG 124 far 0 92 0 - 7.7-10.7 HB3 ARG 124 - QG ARG 424 far 0 100 0 - 9.7-27.8 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 3 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 - 6.8-11.1 HG LEU 96 - QG ARG 124 far 0 89 0 - 9.3-13.9 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 5 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.3-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 7.6-10.1 H VAL 104 - HA ARG 124 far 0 73 0 - 9.0-13.4 H ARG 124 - HA ARG 424 far 0 96 0 - 9.0-29.5 H GLY 121 - HA ARG 424 far 0 73 0 - 9.8-30.2 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 2.3-3.9 4.0=100 H ARG 124 - HB3 ARG 103 far 0 45 0 - 4.7-10.3 H ARG 108 - HB3 ARG 103 far 0 32 0 - 8.2-11.2 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 2.5-4.0 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 3 assignments used, quality = 0.72: QD2 LEU 96 + HB2 GLN 101 OK 72 72 100 100 1.9-5.0 2.1/4062=92, 4064/1.8=79...(30) QD2 LEU 96 - HB2 GLN 401 far 2 72 3 - 5.8-14.1 QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 7.4-13.5 Violated in 0 structures by 0.00 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 4 assignments used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 1.9-3.5 3331/3.0=80, 3513/1.8=77...(30) QD1 LEU 96 - HB2 GLN 401 far 0 83 0 - 7.7-16.6 QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 8.0-13.5 QD1 LEU 96 - HB2 GLU 425 far 0 100 0 - 9.6-21.8 Violated in 0 structures by 0.00 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 20 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 57 64 100 89 2.2-2.4 3.0=51, ~437=24...(11) QB GLU 99 - HB3 GLU 125 far 2 83 3 - 2.6-12.5 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 4.9-6.2 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.1-6.2 QB GLN 105 - HB3 GLU 425 far 0 60 0 - 5.8-28.3 QB GLU 99 - HB3 GLU 425 far 0 83 0 - 5.8-22.5 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.0-6.6 HB3 PRO 58 - HB3 GLN 401 far 0 68 0 - 7.1-20.5 HB2 GLU 125 - HB3 GLN 401 far 0 70 0 - 7.2-26.7 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 7.4-9.9 HB2 GLU 125 - HB3 GLN 101 far 0 70 0 - 7.7-18.3 HG3 GLN 101 - HB3 GLU 425 far 0 95 0 - 8.2-26.9 QB GLN 105 - HB3 GLU 125 far 0 60 0 - 8.3-17.0 HB2 GLU 125 - HB3 GLU 425 far 0 99 0 - 8.4-32.7 HB2 GLN 101 - HB3 GLU 125 far 0 98 0 - 8.5-16.2 QG PRO 126 - HB3 GLU 425 far 0 100 0 - 8.6-32.3 HB2 GLN 101 - HB3 GLU 425 far 0 98 0 - 9.2-24.5 HG3 GLN 101 - HB3 GLU 125 far 0 95 0 - 9.4-18.0 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.50 A increased from 5.44 A): 1 out of 3 assignments used, quality = 0.38: QD2 LEU 96 + HB3 GLN 101 OK 38 61 63 100 3.0-6.4 2.1/4065=92, 4060/1.8=84...(25) QD2 LEU 96 - HB3 GLN 401 far 0 61 0 - 6.2-15.5 QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 7.1-12.5 Violated in 20 structures by 0.60 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 3.2-4.8 4062/1.8=80, 3331/3.0=79...(27) QD1 LEU 96 - HB3 GLN 401 far 0 65 0 - 7.8-18.0 QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 8.2-12.5 Violated in 2 structures by 0.01 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.4-3.0 3.0=100 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 8.0-9.9 HA GLU 125 - HB3 GLU 425 far 0 99 0 - 8.0-33.0 HA PRO 58 - HB3 GLN 401 far 0 61 0 - 9.2-18.5 HA GLU 125 - HB3 GLN 401 far 0 71 0 - 9.4-27.1 HA GLU 125 - HB3 GLN 101 far 0 71 0 - 9.9-18.5 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 12 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 ARG 103 - QG GLU 125 far 2 81 3 - 2.5-12.0 HB2 ARG 74 - HG3 GLU 76 lone 0 69 40 0 2.2-5.5 HG LEU 122 - QG GLU 125 far 0 100 0 - 4.6-10.6 HB3 GLU 125 - QG GLU 425 far 0 100 0 - 5.4-29.8 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 7.0-16.6 HB VAL 104 - QG GLU 125 far 0 63 0 - 7.5-14.3 HB3 GLN 101 - QG GLU 425 far 0 95 0 - 7.7-25.1 HG LEU 122 - QG GLU 425 far 0 100 0 - 8.4-30.5 HB3 ARG 103 - QG GLU 425 far 0 81 0 - 8.8-30.1 QB ARG 46 - QG GLU 425 far 0 95 0 - 9.1-29.4 HG LEU 118 - QG GLU 125 far 0 100 0 - 9.8-15.8 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 14 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QG PRO 126 - QG GLU 125 far 5 100 5 - 2.9-5.5 QB GLU 99 - QG GLU 125 far 4 83 5 - 2.1-11.9 QB GLU 99 - QG GLU 425 far 0 83 0 - 4.2-22.0 QB GLN 105 - QG GLU 425 far 0 60 0 - 4.3-27.3 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 5.6-7.2 HB2 GLU 125 - QG GLU 425 far 0 99 0 - 5.9-30.8 QG PRO 126 - QG GLU 425 far 0 100 0 - 6.6-30.6 QB GLN 105 - QG GLU 125 far 0 60 0 - 6.7-16.7 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 7.8-16.5 HG3 GLN 101 - QG GLU 425 far 0 95 0 - 7.9-26.3 HG3 GLN 101 - QG GLU 125 far 0 95 0 - 7.9-18.0 HB2 GLN 101 - QG GLU 425 far 0 98 0 - 9.3-24.1 HB2 GLU 41 - HG3 GLU 376 far 0 72 0 - 9.5-40.7 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 11 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 GLN 101 far 0 50 0 - 4.9-6.1 QG GLU 125 - HB3 GLU 425 far 0 100 0 - 5.4-29.8 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 6.8-14.5 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.8-7.8 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 7.0-16.6 QG GLU 125 - HB3 GLN 401 far 0 72 0 - 7.7-25.1 HB2 PRO 126 - HB3 GLU 425 far 0 99 0 - 8.7-36.7 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 9.1-11.7 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 9.5-15.4 HG2 PRO 97 - HB3 GLU 425 far 0 78 0 - 9.7-22.8 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 10 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 - 4.4-5.3 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.7 QG GLU 125 - HB2 GLU 425 far 0 100 0 - 5.9-30.8 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 6.0-16.2 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 7.8-16.5 HB2 PRO 126 - HB2 GLU 425 far 0 99 0 - 8.1-37.9 QG GLU 125 - HB2 GLN 401 far 0 84 0 - 9.3-24.1 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 9.3-11.9 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 9.3-15.4 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 4 assignments used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.6-3.4 3.6=100 H GLU 125 - HB3 GLU 425 far 0 100 0 - 5.7-31.4 H GLU 125 - HB3 GLN 401 far 0 72 0 - 8.9-25.2 H GLU 125 - HB3 GLN 101 far 0 72 0 - 9.8-16.9 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 3 assignments used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.7-4.0 3.6=100 H GLU 125 - HB2 GLU 425 far 0 96 0 - 6.1-32.6 H GLU 125 - HB2 GLN 101 far 0 77 0 - 9.9-16.7 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 8 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.5-2.9 4.0=94, 4074/1.8=82...(14) H GLY 127 - HB3 GLU 125 far 4 89 5 - 4.4-8.2 H GLY 127 - HB3 GLU 425 far 0 89 0 - 6.2-36.6 H GLN 101 - HB3 GLU 125 far 0 73 0 - 6.4-14.4 H GLU 53 - HB3 GLU 425 far 0 71 0 - 6.8-23.2 H GLN 59 - HB3 GLN 401 far 0 58 0 - 7.8-19.4 H GLN 101 - HB3 GLU 425 far 0 73 0 - 8.6-25.2 H GLU 53 - HB3 GLN 101 far 0 44 0 - 9.6-11.9 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 9 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.2-2.6 4.0=74, 4073/1.8=65...(19) H GLY 127 - HB2 GLU 125 far 13 89 15 - 2.8-7.2 H GLY 127 - HB2 GLU 425 far 0 89 0 - 5.3-37.7 H GLN 101 - HB2 GLU 125 far 0 73 0 - 6.1-15.7 H GLN 59 - HB2 GLN 401 far 0 69 0 - 6.3-17.7 H GLN 101 - HB2 GLU 425 far 0 73 0 - 7.9-26.5 H GLU 53 - HB2 GLU 425 far 0 71 0 - 8.0-24.4 H GLU 53 - HB2 GLN 101 far 0 53 0 - 8.3-10.4 H GLN 59 - HB2 GLN 101 far 0 69 0 - 9.0-11.3 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; 3.96 A increased from 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 0 73 0 - 5.0-8.1 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 5.2-7.6 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.6-5.8 HA3 GLY 94 - HB2 PRO 409 far 0 64 0 - 6.6-25.9 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.0-8.4 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 8.2-8.8 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 8.9-19.3 HD3 PRO 98 - HB2 PRO 409 far 0 76 0 - 8.9-29.5 Violated in 0 structures by 0.00 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 3 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 - 7.4-10.1 HA2 GLY 94 - HB2 PRO 409 far 0 59 0 - 7.6-24.7 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 2 assignments used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 126 - HD3 PRO 426 far 0 100 0 - 9.2-38.4 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 5 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 - 5.3-5.4 HA3 GLY 57 - HD3 PRO 398 far 0 85 0 - 6.2-15.8 HA PRO 126 - HD3 PRO 98 far 0 95 0 - 8.6-21.7 HA3 GLY 57 - HD3 PRO 98 far 0 85 0 - 9.5-14.1 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 2 assignments used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA PRO 126 - QG PRO 426 far 0 99 0 - 9.6-35.6 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 3 assignments used, quality = 0.84: HA GLU 125 + HD3 PRO 126 OK 84 100 100 84 2.1-2.9 4083/1.8=65, 3.8=48...(4) HA ASP 120 - HD3 PRO 126 far 0 60 0 - 7.2-13.2 HA GLU 125 - HD3 PRO 426 far 0 100 0 - 9.6-36.3 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 8 assignments used, quality = 0.87: HA GLU 125 + HD2 PRO 126 OK 87 100 100 87 2.0-3.0 4082/1.8=69, 3.8=51...(4) HA ASP 120 - HD3 PRO 398 far 5 52 10 - 3.3-21.0 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 8.1-13.1 HA PRO 58 - HD3 PRO 398 far 0 78 0 - 8.3-18.6 HA GLU 125 - HD3 PRO 398 far 0 94 0 - 8.7-24.8 HA GLU 125 - HD3 PRO 98 far 0 94 0 - 9.4-19.8 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 9.5-11.7 HA GLU 125 - HD2 PRO 426 far 0 100 0 - 9.7-36.7 Violated in 2 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 - 7.3-10.1 Violated in 20 structures by 5.21 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 2 out of 6 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 OK 26 71 60 62 2.5-4.2 2.3/1229=18, ~1228=11...(12) HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 6.6-10.4 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 7.2-7.7 HB2 PRO 58 - HG3 GLN 401 far 0 87 0 - 7.8-21.2 HG2 GLU 114 - HG3 GLN 401 far 0 92 0 - 8.1-28.7 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 2.3-3.3 3.9=91, 434/1.8=78...(22) Violated in 0 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 5.25 A increased from 4.42 A): 1 out of 3 assignments used, quality = 0.87: HB2 LEU 96 + HG3 GLN 101 OK 87 87 100 100 3.2-5.1 4096/1.8=97, 1198/3.5=77...(24) HG12 ILE 100 - HG3 GLN 101 far 0 92 0 - 6.1-7.4 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 5.04 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.76: QB ALA 102 + HG3 GLN 101 OK 76 76 100 100 4.3-4.9 2.9/4104=74, 3.6/4102=54...(11) HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 7.6-10.3 HB3 LEU 118 - HG3 GLN 401 far 0 100 0 - 8.8-27.2 Violated in 0 structures by 0.00 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.72 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 2.7-4.8 3503/1.8=93...(24) QD1 LEU 96 - HG3 GLN 401 far 0 93 0 - 8.5-18.5 Violated in 2 structures by 0.01 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 1 out of 15 assignments used, quality = 0.82: QQG VAL 104 + HG3 GLN 101 OK 82 83 100 99 1.8-3.8 3504/1.8=67...(12) HB3 LEU 96 - HG3 GLN 101 far 5 63 8 - 3.6-6.8 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 6.2-8.5 QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 6.7-7.8 QG2 ILE 100 - HG3 GLN 101 far 0 99 0 - 6.9-7.6 QD2 LEU 118 - HG3 GLN 401 far 0 76 0 - 6.9-23.6 QG2 ILE 100 - HG3 GLN 401 far 0 99 0 - 7.2-19.1 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 7.4-11.0 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 7.8-10.4 QD1 ILE 100 - HG3 GLN 401 far 0 96 0 - 8.1-16.9 QQG VAL 104 - HG3 GLN 401 far 0 83 0 - 8.1-19.5 QD1 LEU 122 - HG3 GLN 401 far 0 76 0 - 8.3-23.4 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 9.1-11.8 QG1 VAL 88 - HG3 GLN 401 far 0 92 0 - 9.3-18.9 QD2 LEU 122 - HG3 GLN 401 far 0 73 0 - 9.9-24.3 Violated in 1 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.94: HA PRO 98 + HG3 GLN 101 OK 78 100 88 90 4.6-5.1 3438/4105=43...(6) HA ALA 102 + HG3 GLN 101 OK 70 71 100 99 3.4-4.4 2.1/4091=59, 3.0/4104=59...(11) HA ARG 103 - HG3 GLN 101 far 0 71 0 - 6.9-7.7 HA GLU 99 - HG3 GLN 101 far 0 99 0 - 8.0-8.3 HD2 PRO 112 - HG3 GLN 401 far 0 73 0 - 8.8-25.5 HA PHE 50 - HG3 GLN 101 far 0 90 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 1 out of 12 assignments used, quality = 0.42: HA ALA 102 + QG GLN 105 OK 42 43 100 98 2.0-3.8 1587/2.1=54, 1588=54...(11) HA ARG 103 - QG GLN 105 far 0 43 0 - 4.6-6.7 HA ALA 102 - HG2 GLN 101 far 0 71 0 - 4.6-5.9 HA PRO 98 - HG2 GLN 101 far 0 100 0 - 4.6-6.1 HA PRO 98 - QG GLN 105 far 0 70 0 - 4.8-7.1 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 7.8-8.9 HA GLU 99 - QG GLN 105 far 0 69 0 - 7.8-9.9 HD2 PRO 112 - QG GLN 405 far 0 45 0 - 7.9-24.2 HD2 PRO 112 - HG2 GLN 401 far 0 73 0 - 8.2-23.7 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 8.5-8.8 HA PHE 50 - HG2 GLN 101 far 0 90 0 - 9.0-12.5 HD2 PRO 112 - HG2 GLN 101 far 0 73 0 - 9.5-14.6 Violated in 2 structures by 0.01 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 4.05 A increased from 3.81 A): 1 out of 10 assignments used, quality = 0.71: HB2 LEU 96 + HG2 GLN 101 OK 71 71 100 100 1.6-3.9 3.1/3503=59...(24) HB2 LEU 96 - QG GLN 105 far 0 43 0 - 5.4-7.9 HG12 ILE 100 - HG2 GLN 101 far 0 99 0 - 5.4-6.8 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 7.0-9.7 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 8.0-10.8 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 9.3-11.5 QB ALA 63 - HG2 GLN 401 far 0 83 0 - 9.4-13.4 QB ALA 63 - HG2 GLN 101 far 0 83 0 - 9.6-13.7 HB3 LEU 122 - QG GLN 405 far 0 71 0 - 9.6-27.2 QB ALA 63 - QG GLN 405 far 0 52 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 4.93 A increased from 3.94 A): 1 out of 6 assignments used, quality = 0.46: QB ALA 102 + QG GLN 105 OK 46 46 100 100 3.6-4.9 2.1/4095=95, ~1587=72...(10) QB ALA 102 - HG2 GLN 101 far 6 76 8 - 5.2-6.0 HB3 LEU 118 - QG GLN 105 far 0 70 0 - 6.5-9.3 HB3 LEU 118 - QG GLN 405 far 0 70 0 - 7.3-27.0 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 7.8-10.0 HB3 LEU 118 - HG2 GLN 401 far 0 100 0 - 8.0-25.6 Violated in 2 structures by 0.02 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 15 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 91 100 100 91 2.2-2.7 437=64, 3.0/434=24...(14) HG3 GLN 101 - QG GLN 105 poor 12 70 35 48 2.5-4.2 4087=14, 1229/2.3=13...(10) HB2 GLN 101 - QG GLN 105 far 0 71 0 - 4.7-6.5 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 5.8-8.7 HB2 GLU 125 - QG GLN 405 far 0 70 0 - 5.9-27.4 HB3 PRO 58 - HG2 GLN 401 far 0 85 0 - 6.7-19.6 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 7.1-8.5 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 8.1-12.2 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 8.2-8.8 HB2 GLU 125 - QG GLN 105 far 0 70 0 - 8.3-18.4 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.3-10.3 QG PRO 126 - QG GLN 105 far 0 63 0 - 8.6-19.4 HB2 GLU 125 - HG2 GLN 401 far 0 100 0 - 8.8-27.3 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 9.6-11.5 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 14 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.2-2.4 3.0=100 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 4.7-6.9 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 6.5-11.5 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 6.5-7.0 HG LEU 118 - HG3 GLN 401 far 0 63 0 - 7.3-26.5 HB3 GLU 125 - HG3 GLN 401 far 0 65 0 - 8.2-26.9 QB ARG 123 - HG3 GLN 401 far 0 97 0 - 8.5-19.5 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 8.6-13.2 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 9.0-12.7 HB2 PRO 109 - HG3 GLN 401 far 0 63 0 - 9.0-28.8 HB3 GLU 125 - HG3 GLN 101 far 0 65 0 - 9.4-18.0 HG LEU 122 - HG3 GLN 401 far 0 63 0 - 9.5-27.4 HB VAL 104 - HG3 GLN 401 far 0 100 0 - 9.7-25.9 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 9.7-11.9 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 4.0-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 89 97 100 93 1.9-4.3 1229=63, 1228/1.8=40...(7) Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.50 A increased from 5.25 A): 1 out of 6 assignments used, quality = 0.92: H LEU 96 + HG3 GLN 101 OK 92 97 95 100 4.5-6.1 1184/3.0=84...(9) QD PHE 92 - HG3 GLN 101 far 2 99 3 - 5.9-8.1 HE22 GLN 59 - HG3 GLN 401 far 0 97 0 - 6.3-21.2 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 7.6-9.6 HE22 GLN 59 - HG3 GLN 101 far 0 97 0 - 8.3-16.0 QD PHE 92 - HG3 GLN 401 far 0 99 0 - 8.6-18.3 Violated in 18 structures by 0.25 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.50 A increased from 5.04 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HG3 GLN 101 OK 100 100 100 100 5.0-5.5 244/4089=82, 230/4104=81...(8) H ILE 100 - HG3 GLN 101 far 0 100 0 - 6.3-6.9 Violated in 2 structures by 0.02 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 3.4-3.5 3.5=100 H ALA 95 - HG3 GLN 101 far 0 97 0 - 5.6-7.2 HE21 GLN 59 - HG3 GLN 401 far 0 99 0 - 6.0-22.2 H LEU 122 - HG3 GLN 401 far 0 83 0 - 7.8-25.7 HE21 GLN 59 - HG3 GLN 101 far 0 99 0 - 9.1-15.2 H LEU 122 - HG3 GLN 101 far 0 83 0 - 9.7-12.7 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 3.2-4.3 1214/3.0=85, 3.6/4089=72...(13) H GLY 106 - HG3 GLN 101 far 0 96 0 - 5.4-7.3 Violated in 0 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.83 A increased from 4.07 A): 1 out of 5 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 4.4-4.6 4.9=95, 1134/3.0=94...(16) H ALA 116 - HG3 GLN 401 far 0 100 0 - 6.1-23.9 H ALA 116 - HG3 GLN 101 far 0 100 0 - 6.5-12.3 H GLN 59 - HG3 GLN 401 far 0 96 0 - 8.7-19.6 H GLN 59 - HG3 GLN 101 far 0 96 0 - 9.1-12.9 Violated in 0 structures by 0.00 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 3.5-3.8 3.5=100 HE22 GLN 105 + HG2 GLN 101 OK 79 97 93 88 1.8-4.9 1228=43, 1229/1.8=37...(10) HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.4-3.5 2.3=100 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 4.5-7.2 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 10 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-2.9 3.5=100 H ALA 95 - HG2 GLN 101 far 0 97 0 - 4.3-5.7 HE21 GLN 59 - HG2 GLN 401 far 0 99 0 - 4.7-20.6 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 5.2-6.9 H LEU 122 - QG GLN 405 far 0 52 0 - 6.6-25.9 H ALA 95 - QG GLN 105 far 0 65 0 - 7.0-9.0 H LEU 122 - HG2 GLN 401 far 0 83 0 - 7.5-24.4 HE21 GLN 59 - HG2 GLN 101 far 0 99 0 - 8.8-13.8 HE21 GLN 59 - QG GLN 405 far 0 68 0 - 8.9-22.2 H LEU 122 - QG GLN 105 far 0 52 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.64 A increased from 4.37 A): 3 out of 4 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 4.2-5.1 1214/3.0=85, 4104/1.8=78...(9) H GLY 106 + QG GLN 105 OK 63 63 100 99 1.9-4.7 4.7=99 H ALA 102 + QG GLN 105 OK 44 70 63 100 3.8-5.8 3.0/4095=80, 2.9/4097=60...(10) H GLY 106 - HG2 GLN 101 far 0 96 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 4.53 A increased from 3.81 A): 1 out of 9 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 4.2-4.5 1134/3.0=89, 1135/3.0=87...(16) H ALA 116 - HG2 GLN 401 far 7 100 8 - 4.9-22.2 H GLN 101 - QG GLN 105 far 0 70 0 - 5.4-7.5 H ALA 116 - QG GLN 405 far 0 70 0 - 6.6-23.4 H ALA 116 - HG2 GLN 101 far 0 100 0 - 6.6-10.9 H GLN 59 - HG2 GLN 401 far 0 96 0 - 7.4-18.0 H ALA 116 - QG GLN 105 far 0 70 0 - 8.1-11.8 H GLN 59 - HG2 GLN 101 far 0 96 0 - 8.3-11.9 H LEU 89 - HG2 GLN 101 far 0 99 0 - 9.9-13.0 Violated in 0 structures by 0.00 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 2 assignments used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 QE TYR 52 - QD TYR 352 far 7 93 8 - 2.6-5.6 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 1 out of 10 assignments used, quality = 0.32: HD2 PRO 97 + QD TYR 52 OK 32 100 33 98 2.8-4.4 1.8/241=55, 49/2.2=30...(15) HD3 PRO 58 - QD TYR 352 poor 17 100 45 39 1.2-8.8 8181/8183=10, 2160/2.2=9...(8) HD3 PRO 58 - QD TYR 52 far 2 100 3 - 3.6-7.0 HA GLU 54 - QD TYR 52 far 2 97 3 - 3.5-4.6 HD2 PRO 97 - QD TYR 352 far 0 100 0 - 5.0-9.2 HA GLU 54 - QD TYR 352 far 0 97 0 - 5.5-8.2 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 7.3-8.4 HA GLU 113 - QD TYR 52 far 0 78 0 - 7.7-11.9 HD3 PRO 98 - QD TYR 352 far 0 92 0 - 7.8-13.8 HA GLU 113 - QD TYR 352 far 0 78 0 - 8.7-13.6 Violated in 19 structures by 0.71 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 3.46 A increased from 2.92 A): 2 out of 8 assignments used, quality = 0.99: HA TYR 52 + QD TYR 52 OK 98 100 100 98 1.8-3.4 3.7=79, 2073/61=49...(8) HD2 PRO 58 + QD TYR 52 OK 53 98 55 98 3.1-6.1 48/2.2=56, 3.6/42=40...(14) HD2 PRO 58 - QD TYR 352 far 10 98 10 - 1.0-8.5 HA TYR 52 - QD TYR 352 far 0 100 0 - 4.2-9.3 HA GLN 64 - QD TYR 352 far 0 83 0 - 8.3-15.5 HA ALA 63 - QD TYR 352 far 0 100 0 - 8.3-13.4 HA GLN 64 - QD TYR 52 far 0 83 0 - 8.8-12.0 HA ALA 63 - QD TYR 52 far 0 100 0 - 9.4-11.6 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 2 assignments used, quality = 0.95: HA PRO 58 + QD TYR 52 OK 95 96 100 99 1.1-3.9 46/2.2=70, 1605/244=57...(12) HA PRO 58 - QD TYR 352 far 10 96 10 - 4.0-8.0 Violated in 1 structures by 0.01 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 4.12 A increased from 3.66 A): 2 out of 8 assignments used, quality = 0.81: HB THR 56 + QD TYR 52 OK 59 73 85 95 1.5-4.3 2.1/248=61, 4.1/63=39...(7) HA THR 56 + QD TYR 52 OK 52 95 63 89 3.2-5.6 3.2/248=50, 3.0/63=48...(6) HB THR 56 - QD TYR 352 far 7 73 10 - 2.9-9.0 HA THR 56 - QD TYR 352 far 7 95 8 - 4.0-7.9 HA ALA 55 - QD TYR 52 far 7 95 8 - 4.6-7.6 HA ALA 55 - QD TYR 352 far 5 95 5 - 4.5-8.3 HA ALA 117 - QD TYR 52 far 0 71 0 - 7.5-10.9 HA ALA 117 - QD TYR 352 far 0 71 0 - 7.6-14.0 Violated in 1 structures by 0.00 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.75 A increased from 3.34 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 58 + QE TYR 52 OK 99 99 100 100 1.9-3.8 2.3/232=74, 42/2.2=64...(11) HA PRO 58 - QE TYR 352 far 0 99 0 - 5.2-8.5 Violated in 4 structures by 0.04 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 2 out of 8 assignments used, quality = 0.43: HA ALA 55 + QE TYR 52 OK 26 95 40 70 3.6-6.0 2.1/235=42, 2117/2183=26...(4) HB THR 56 + QE TYR 52 OK 23 73 38 82 1.2-5.4 ~248=32, 44/2.2=31...(7) HA THR 56 - QE TYR 52 far 9 95 10 - 3.4-6.4 HA ALA 55 - QE TYR 352 poor 9 95 35 28 2.4-9.9 2.1/235=14, 2117/2183=6...(4) HA THR 56 - QE TYR 352 poor 6 95 28 24 3.0-7.5 3.6/400=10, 2106/235=8...(4) HB THR 56 - QE TYR 352 far 0 73 0 - 4.7-9.0 HA ALA 117 - QE TYR 352 far 0 71 0 - 7.0-15.3 HA ALA 117 - QE TYR 52 far 0 71 0 - 7.2-9.8 Violated in 13 structures by 0.41 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.86: HD2 PRO 58 + QE TYR 52 OK 86 92 95 99 1.8-3.9 2.3/231=70, 3.0/232=56...(13) HD2 PRO 58 - QE TYR 352 poor 12 92 25 51 2.3-10.0 ~40=15, 1.8/2160=11...(8) HA TYR 52 - QE TYR 352 far 7 100 8 - 3.0-9.1 HA TYR 52 - QE TYR 52 far 0 100 0 - 4.1-5.4 HA GLN 64 - QE TYR 352 far 0 93 0 - 7.2-15.2 HA ALA 63 - QE TYR 352 far 0 100 0 - 9.0-14.2 Violated in 3 structures by 0.04 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 2 out of 11 assignments used, quality = 0.97: HA GLU 54 + QE TYR 52 OK 83 99 93 90 1.8-3.1 2183=55, 2184/2.2=29...(11) HD2 PRO 97 + QE TYR 52 OK 83 99 88 96 2.0-4.0 1.8/228=37, 40/2.2=37...(16) HD3 PRO 58 - QE TYR 352 poor 15 97 33 48 1.5-10.4 40/2.2=20, 8181/8182=8...(11) HD3 PRO 58 - QE TYR 52 far 15 97 15 - 2.0-5.0 HD2 PRO 97 - QE TYR 352 far 2 99 3 - 3.7-8.8 HA GLU 54 - QE TYR 352 far 0 99 0 - 3.8-8.5 HD3 PRO 98 - QE TYR 352 far 0 97 0 - 5.7-13.2 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 6.8-8.5 HA GLU 113 - QE TYR 52 far 0 65 0 - 8.9-12.2 HA GLU 113 - QE TYR 352 far 0 65 0 - 9.0-14.3 HA VAL 104 - QE TYR 52 far 0 63 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.30 A increased from 3.10 A): 1 out of 1 assignment used, quality = 0.64: HA TRP 72 + HD1 TRP 72 OK 64 85 100 76 3.0-3.3 4.6=36, 3.0/220=27...(6) Violated in 1 structures by 0.01 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.84 A increased from 3.61 A): 1 out of 1 assignment used, quality = 0.91: HA PRO 40 + HD1 TRP 72 OK 91 99 100 92 3.2-3.9 2.2/1567=51, 3.8/221=44...(6) Violated in 3 structures by 0.00 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.84 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.85: HA GLU 41 + HD1 TRP 72 OK 85 99 100 85 3.6-4.7 160/54=56, 5.0/1567=47 HA LEU 87 - HD1 TRP 72 far 0 76 0 - 9.5-10.6 Violated in 0 structures by 0.00 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 0 100 0 - 7.0-7.6 HA2 GLY 39 - HD1 TRP 72 far 0 85 0 - 7.4-7.8 HA ALA 42 - HD1 TRP 72 far 0 90 0 - 7.8-8.3 HA LEU 68 - HD1 TRP 72 far 0 73 0 - 8.2-9.4 Violated in 20 structures by 1.58 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.91 A increased from 4.13 A): 1 out of 1 assignment used, quality = 0.86: H ARG 44 + HD1 TRP 72 OK 86 87 100 100 4.3-4.9 647=81, 716/1651=64...(9) Violated in 1 structures by 0.00 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 52 - QE TYR 352 far 7 100 8 - 2.6-5.6 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 - 5.4-6.5 H ILE 100 - QE TYR 352 far 0 81 0 - 7.0-12.3 H ARG 103 - QE TYR 52 far 0 90 0 - 8.5-9.6 Violated in 20 structures by 1.82 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 8 assignments used, quality = 0.00: H HIS 51 - QE TYR 352 far 0 81 0 - 6.3-12.4 H GLY 94 - QE TYR 52 far 0 60 0 - 7.3-8.8 H ALA 63 - QE TYR 352 far 0 87 0 - 7.3-12.1 H ALA 117 - QE TYR 52 far 0 93 0 - 7.6-9.8 H HIS 51 - QE TYR 52 far 0 81 0 - 7.7-9.2 H ALA 63 - QE TYR 52 far 0 87 0 - 7.7-10.7 H ALA 117 - QE TYR 352 far 0 93 0 - 8.2-15.2 H GLY 94 - QE TYR 352 far 0 60 0 - 9.8-13.9 Violated in 20 structures by 2.40 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 6 assignments used, quality = 0.00: HE21 GLN 64 - QE TYR 352 far 5 100 5 - 3.2-11.2 HE21 GLN 101 - QE TYR 52 far 0 63 0 - 5.3-6.7 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 6.1-10.1 HE21 GLN 101 - QE TYR 352 far 0 63 0 - 7.5-11.7 H LEU 122 - QE TYR 52 far 0 100 0 - 7.7-9.6 H LEU 122 - QE TYR 352 far 0 100 0 - 9.8-15.2 Violated in 19 structures by 1.15 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.54 A increased from 4.04 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + QE TYR 52 OK 98 99 100 98 3.1-5.1 61/2.2=92, 2073/2068=46...(6) H GLU 54 + QE TYR 52 OK 85 87 100 98 3.2-4.5 2.9/2183=79, 3.3/2193=50...(9) H GLU 53 - QE TYR 352 far 7 99 8 - 3.8-9.7 H GLU 54 - QE TYR 352 far 0 87 0 - 5.9-9.0 Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 - QD TYR 52 poor 19 93 20 - 3.3-5.3 QE PHE 50 - QD TYR 352 far 0 93 0 - 4.7-9.9 Violated in 20 structures by 1.26 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.92: H GLU 53 + QD TYR 52 OK 92 99 100 93 1.4-3.2 150=51, 2073/3.7=48...(7) H GLU 54 - QD TYR 52 far 13 87 15 - 3.3-5.2 H GLU 53 - QD TYR 352 far 7 99 8 - 3.4-9.4 H GLU 54 - QD TYR 352 far 0 87 0 - 6.2-9.8 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 3.94 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.88: H TYR 52 + QD TYR 52 OK 88 89 100 99 3.2-3.8 791/2.1=76, 149=70...(7) H TYR 52 - QD TYR 352 far 0 89 0 - 5.2-10.2 Violated in 0 structures by 0.00 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.88 A increased from 4.34 A): 1 out of 6 assignments used, quality = 0.91: H THR 56 + QD TYR 52 OK 91 99 95 96 1.6-4.8 818/248=61, 2091/2088=57...(5) H THR 56 - QD TYR 352 far 10 99 10 - 4.8-8.0 H HIS 51 - QD TYR 52 far 0 100 0 - 5.8-7.0 H ALA 63 - QD TYR 352 far 0 100 0 - 6.8-11.5 H ALA 63 - QD TYR 52 far 0 100 0 - 7.0-9.1 H HIS 51 - QD TYR 352 far 0 100 0 - 8.3-13.1 Violated in 0 structures by 0.00 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 1 out of 6 assignments used, quality = 0.73: HA GLU 53 + HE1 HIS 51 OK 73 78 100 93 2.0-4.2 3.4/258=66, 3.0/260=61...(4) HA THR 56 - HE1 HIS 351 far 15 100 15 - 2.7-14.6 HA ALA 55 - HE1 HIS 351 far 0 73 0 - 6.4-11.9 HA THR 56 - HE1 HIS 51 far 0 100 0 - 7.4-10.4 HA GLU 53 - HE1 HIS 351 far 0 78 0 - 8.1-16.5 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: H ASP 120 - HD2 HIS 351 far 0 81 0 - 8.9-18.8 H ARG 48 - HD2 HIS 51 far 0 100 0 - 9.1-12.7 Violated in 20 structures by 6.30 A. 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): 0 out of 10 assignments used, quality = 0.00: HA GLU 53 - HD2 HIS 51 far 7 100 8 - 3.3-6.7 HA THR 56 - HD2 HIS 351 far 7 90 8 - 2.7-16.8 HA GLU 60 - HD2 HIS 351 far 2 93 3 - 4.1-17.6 HA2 GLY 57 - HD2 HIS 351 far 0 60 0 - 5.5-12.9 HA GLU 60 - HD2 HIS 51 far 0 93 0 - 6.3-13.7 HA THR 56 - HD2 HIS 51 far 0 90 0 - 7.6-12.2 HA2 GLY 57 - HD2 HIS 51 far 0 60 0 - 8.7-13.9 HA ALA 117 - HD2 HIS 351 far 0 100 0 - 9.0-18.2 HA GLU 53 - HD2 HIS 351 far 0 100 0 - 9.3-18.5 HA GLU 67 - HD2 HIS 351 far 0 71 0 - 9.3-27.7 Violated in 16 structures by 1.20 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 5.35 A increased from 4.28 A): 2 out of 8 assignments used, quality = 0.86: HA PHE 50 + HD2 HIS 51 OK 77 96 83 97 3.3-7.0 796/320=78, 2041/4.0=69 HA TYR 52 + HD2 HIS 51 OK 40 63 95 66 3.6-5.3 2084/2089=37, 3.0/152=33 HA GLN 64 - HD2 HIS 351 far 2 98 3 - 4.8-24.4 HA ALA 63 - HD2 HIS 351 far 2 63 3 - 4.4-21.8 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 6.7-14.7 HA ALA 63 - HD2 HIS 51 far 0 63 0 - 8.8-16.8 HA TYR 52 - HD2 HIS 351 far 0 63 0 - 8.8-18.1 HA GLU 99 - HD2 HIS 51 far 0 78 0 - 9.7-16.1 Violated in 0 structures by 0.00 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 50 far 4 89 5 - 2.6-7.4 QE PHE 92 - QE PHE 350 far 0 89 0 - 4.1-7.7 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 4.9-6.8 QD PHE 50 - QE PHE 350 far 0 99 0 - 5.8-13.2 HD2 HIS 51 - QE PHE 350 far 0 100 0 - 6.7-17.7 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 8 assignments used, quality = 0.98: HA ALA 61 + QE PHE 50 OK 98 100 100 98 1.4-2.8 2.1/266=75, 2258=69...(8) HB THR 56 - QE PHE 350 far 3 65 5 - 3.4-13.1 HB THR 56 - QE PHE 50 far 2 65 3 - 4.1-8.2 HA ALA 61 - QE PHE 350 far 0 100 0 - 6.2-13.0 HB2 SER 111 - QE PHE 50 far 0 99 0 - 9.2-15.2 HA ARG 123 - QE PHE 350 far 0 98 0 - 9.3-17.9 HA LEU 122 - QE PHE 350 far 0 99 0 - 9.3-19.2 HB2 SER 111 - QE PHE 350 far 0 99 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 4.12 A increased from 3.66 A): 2 out of 10 assignments used, quality = 0.90: HA TYR 52 + QE PHE 50 OK 77 78 100 99 2.2-4.2 2071=78, 2.5/262=67...(7) HA PHE 50 + QE PHE 50 OK 57 87 73 91 4.3-5.2 81/2.2=69, 3.6/76=39...(4) HA GLN 64 - QE PHE 50 far 2 100 3 - 4.4-5.8 HA ALA 63 - QE PHE 350 far 0 78 0 - 5.4-14.7 HA ALA 63 - QE PHE 50 far 0 78 0 - 5.6-7.7 HA PHE 50 - QE PHE 350 far 0 87 0 - 7.5-17.3 HA TYR 52 - QE PHE 350 far 0 78 0 - 7.6-13.0 HD2 PRO 112 - QE PHE 50 far 0 97 0 - 7.7-13.3 HA GLN 64 - QE PHE 350 far 0 100 0 - 8.0-16.7 HD2 PRO 112 - QE PHE 350 far 0 97 0 - 9.2-14.4 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 2 assignments used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 QE PHE 50 - QD PHE 350 far 0 98 0 - 5.8-13.2 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 6 assignments used, quality = 0.91: H HIS 51 + QD PHE 50 OK 91 95 100 97 1.7-3.4 796/81=65, 4.5=60...(8) H ALA 63 - QD PHE 350 far 14 90 15 - 1.8-13.1 H THR 56 - QD PHE 350 far 2 100 3 - 4.3-14.1 H ALA 63 - QD PHE 50 far 0 90 0 - 4.8-7.4 H THR 56 - QD PHE 50 far 0 100 0 - 8.2-10.6 H HIS 51 - QD PHE 350 far 0 95 0 - 8.6-17.6 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 8 assignments used, quality = 0.67: H HIS 51 + QE PHE 50 OK 67 81 98 85 3.3-5.0 781/4.4=38, 142/2.2=35...(5) H ALA 63 - QE PHE 50 poor 18 87 28 76 3.6-6.0 4.6/78=36, 906/271=33...(4) H ALA 117 - QE PHE 350 far 5 93 5 - 4.3-12.0 H ALA 63 - QE PHE 350 far 4 87 5 - 3.8-12.7 H GLY 94 - QE PHE 50 far 0 60 0 - 5.2-7.9 H HIS 51 - QE PHE 350 far 0 81 0 - 6.7-16.2 H ALA 117 - QE PHE 50 far 0 93 0 - 8.0-12.8 H GLU 90 - QE PHE 50 far 0 100 0 - 8.2-12.0 Violated in 2 structures by 0.05 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 7 assignments used, quality = 0.00: H GLN 59 - QE PHE 350 far 16 90 18 - 3.6-7.3 H GLN 59 - QE PHE 50 far 0 90 0 - 5.6-9.0 H ALA 116 - QE PHE 350 far 0 100 0 - 6.0-11.5 H LEU 68 - QE PHE 50 far 0 99 0 - 6.7-8.6 H ALA 116 - QE PHE 50 far 0 100 0 - 7.0-11.3 H LEU 89 - QE PHE 50 far 0 100 0 - 7.9-11.3 H GLN 101 - QE PHE 50 far 0 98 0 - 9.5-11.8 Violated in 14 structures by 0.62 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 5.22 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.70: H LEU 62 + QE PHE 50 OK 70 71 100 99 1.8-5.1 3.7/266=88, 3.6/71=86...(7) H LEU 62 - QE PHE 350 far 7 71 10 - 3.1-11.0 Violated in 0 structures by 0.00 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 4 assignments used, quality = 0.00: H ARG 48 - QD PHE 50 far 2 76 3 - 5.0-7.5 H ASP 120 - QD PHE 350 far 0 100 0 - 6.5-14.1 H ALA 55 - QD PHE 350 far 0 99 0 - 6.7-14.9 H ALA 55 - QD PHE 50 far 0 99 0 - 9.6-11.8 Violated in 20 structures by 2.04 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 5.50 A increased from 4.61 A): 2 out of 8 assignments used, quality = 0.93: H GLN 64 + QD PHE 50 OK 84 87 98 99 3.5-5.8 3.6/275=84, 3.6/276=76...(6) H LEU 62 + QD PHE 50 OK 59 65 93 98 4.0-6.6 3.7/277=88, 887/284=43...(6) H GLN 64 - QD PHE 350 far 11 87 13 - 4.5-15.5 H LEU 62 - QD PHE 350 far 7 65 10 - 3.1-11.8 H LEU 93 - QD PHE 50 far 0 95 0 - 6.3-7.7 HE1 HIS 51 - QD PHE 350 far 0 97 0 - 6.5-18.3 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 7.4-8.4 H LEU 93 - QD PHE 350 far 0 95 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 6 assignments used, quality = 0.93: HA PHE 50 + QD PHE 50 OK 93 100 100 93 2.0-3.4 3.7=60, 796/75=38...(9) HA GLN 64 - QD PHE 50 far 0 83 0 - 4.8-6.2 HA GLN 64 - QD PHE 350 far 0 83 0 - 6.0-17.4 HD2 PRO 112 - QD PHE 350 far 0 99 0 - 7.3-15.3 HD2 PRO 112 - QD PHE 50 far 0 99 0 - 8.1-12.9 HA PHE 50 - QD PHE 350 far 0 100 0 - 8.9-18.7 Violated in 4 structures by 0.02 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 10 assignments used, quality = 0.00: HA GLN 59 - QD PHE 350 far 10 100 10 - 3.7-8.9 HA GLN 91 - QD PHE 50 far 0 96 0 - 6.0-7.1 QA GLY 121 - QD PHE 350 far 0 85 0 - 6.2-16.4 HA PRO 112 - QD PHE 350 far 0 78 0 - 6.5-13.4 HA ARG 46 - QD PHE 50 far 0 76 0 - 6.7-8.0 HA GLN 59 - QD PHE 50 far 0 100 0 - 7.2-10.3 HA PRO 112 - QD PHE 50 far 0 78 0 - 7.3-10.2 HA LEU 89 - QD PHE 350 far 0 78 0 - 8.0-15.0 HA LEU 89 - QD PHE 50 far 0 78 0 - 8.0-9.3 HA GLN 91 - QD PHE 350 far 0 96 0 - 9.7-18.4 Violated in 18 structures by 1.17 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 1 out of 11 assignments used, quality = 0.33: HA PHE 92 + QE PHE 50 OK 33 96 35 97 2.4-5.9 3230/271=62, 3240/2.2=60...(6) HA GLN 59 - QE PHE 350 far 12 71 18 - 1.8-7.9 QA GLY 121 - QE PHE 350 far 0 100 0 - 5.2-15.3 HA GLN 91 - QE PHE 50 far 0 97 0 - 5.3-8.9 HA GLN 59 - QE PHE 50 far 0 71 0 - 5.3-8.2 HA PRO 112 - QE PHE 50 far 0 100 0 - 6.2-10.5 HA PRO 112 - QE PHE 350 far 0 100 0 - 7.6-12.2 HA PHE 92 - QE PHE 350 far 0 96 0 - 7.7-12.5 HA ARG 46 - QE PHE 50 far 0 100 0 - 8.7-10.0 HA GLN 91 - QE PHE 350 far 0 97 0 - 9.2-16.6 HB3 SER 111 - QE PHE 350 far 0 95 0 - 9.6-16.4 Violated in 18 structures by 0.77 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 3.1-4.1 1150=87, 3155/88=51...(12) Violated in 0 structures by 0.00 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 5.26 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.94: H CYS 69 + HZ PHE 47 OK 94 96 100 98 4.8-5.5 91/2.2=72, 200/3.8=71...(5) Violated in 1 structures by 0.01 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 5.50 A increased from 4.42 A): 1 out of 7 assignments used, quality = 1.00: HA GLN 91 + HZ PHE 47 OK 100 100 100 100 4.3-5.6 3.0/85=86, 3.6/295=78...(7) HA PHE 92 - HZ PHE 47 far 0 73 0 - 6.2-7.8 HA PRO 112 - HZ PHE 47 far 0 97 0 - 7.8-9.0 HB3 SER 111 - HZ PHE 347 far 0 71 0 - 8.4-19.5 HA PRO 112 - HZ PHE 347 far 0 97 0 - 9.1-17.3 HA GLN 91 - HZ PHE 347 far 0 100 0 - 9.3-23.3 HB3 SER 111 - HZ PHE 47 far 0 71 0 - 9.7-11.4 Violated in 2 structures by 0.01 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.94: HA VAL 88 + HZ PHE 47 OK 94 96 100 99 1.7-2.9 3153=56, 95/2.2=51...(12) HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 8.0-9.9 HA2 GLY 94 - HZ PHE 347 far 0 60 0 - 8.8-24.0 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.5-10.7 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 5 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - HZ PHE 47 far 2 89 3 - 3.2-4.9 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 5.5-7.2 H GLU 67 - HZ PHE 47 far 0 99 0 - 7.1-8.2 H GLU 67 - HZ PHE 347 far 0 99 0 - 8.0-18.7 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 3 assignments used, quality = 0.99: H CYS 69 + QE PHE 47 OK 99 100 100 100 2.8-3.6 200/2.2=71, 986/311=59...(14) H CYS 69 - QE PHE 347 far 0 100 0 - 9.2-19.6 H GLU 60 - QE PHE 347 far 0 92 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 61 - QE PHE 47 far 0 99 0 - 6.5-9.1 HB2 SER 111 - QE PHE 47 far 0 93 0 - 7.4-11.4 HB2 SER 111 - QE PHE 347 far 0 93 0 - 7.5-15.5 Violated in 20 structures by 2.67 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 7 assignments used, quality = 0.84: HA LEU 65 + QE PHE 47 OK 63 63 100 100 1.8-3.4 102/2.2=74, 3.0/315=66...(10) HA GLN 91 + QE PHE 47 OK 57 73 80 96 3.8-4.9 2.5/314=38, 3.6/425=38...(9) HA LEU 89 - QE PHE 47 far 0 97 0 - 6.2-6.9 HA GLN 91 - QE PHE 347 far 0 73 0 - 7.7-20.4 HA LEU 65 - QE PHE 347 far 0 63 0 - 9.2-18.3 HA GLN 59 - QE PHE 347 far 0 97 0 - 9.6-12.9 HA GLN 59 - QE PHE 47 far 0 97 0 - 9.7-11.7 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 5 assignments used, quality = 0.96: HA VAL 88 + QE PHE 47 OK 96 96 100 100 1.8-2.8 88/2.2=82, 3154=76...(17) HA2 GLY 94 - QE PHE 47 far 0 60 0 - 7.0-8.7 HA2 GLY 94 - QE PHE 347 far 0 60 0 - 8.4-21.1 HA LEU 93 - QE PHE 47 far 0 73 0 - 9.1-10.1 HA VAL 88 - QE PHE 347 far 0 96 0 - 9.7-17.2 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 5 assignments used, quality = 0.98: H CYS 69 + QD PHE 47 OK 96 97 100 100 1.8-2.9 200=76, 91/2.2=65...(14) H LEU 65 + QD PHE 47 OK 36 60 63 96 4.2-5.0 3.0/102=61, 3.9/302=44...(9) H LEU 65 - QD PHE 347 far 0 60 0 - 8.4-17.9 H CYS 69 - QD PHE 347 far 0 97 0 - 9.0-21.2 H GLU 60 - QD PHE 347 far 0 81 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 5.50 A increased from 4.68 A): 1 out of 4 assignments used, quality = 0.98: H ARG 70 + QD PHE 47 OK 98 100 100 99 4.4-5.5 194/200=70, 4.6/2547=56...(6) H LEU 73 - QD PHE 47 far 2 60 3 - 6.0-7.1 H ARG 70 - QD PHE 347 far 0 100 0 - 8.0-21.2 H GLU 41 - QD PHE 47 far 0 100 0 - 9.2-10.0 Violated in 3 structures by 0.00 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.74: H GLN 91 + QE PHE 47 OK 54 63 88 99 3.8-4.5 1150/2.2=51, 3.1/314=38...(11) H ARG 70 + QE PHE 47 OK 42 90 48 98 4.6-5.6 194/91=55, 4.6/311=53...(9) H ARG 70 - QE PHE 347 far 0 90 0 - 8.1-19.4 H ALA 115 - QE PHE 347 far 0 100 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 6 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 3.8-5.2 H GLU 67 - QD PHE 47 far 0 85 0 - 4.6-5.3 H TRP 72 - QD PHE 47 far 0 76 0 - 5.5-6.6 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 5.6-6.6 H GLU 67 - QD PHE 347 far 0 85 0 - 6.2-18.9 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 2.7-3.5 3.7=85, 2.9/131=42...(8) HA GLU 41 - QD PHE 47 far 0 63 0 - 7.0-8.4 Violated in 1 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.75: HA LEU 65 + QD PHE 47 OK 75 76 100 99 1.5-2.3 2386=55, 3.0/302=53...(12) HA GLN 91 - QD PHE 47 far 0 60 0 - 5.1-6.0 HA LEU 89 - QD PHE 47 far 0 100 0 - 8.2-9.0 HA GLN 59 - QD PHE 347 far 0 92 0 - 8.4-13.4 HA GLN 91 - QD PHE 347 far 0 60 0 - 9.1-21.3 HA LEU 65 - QD PHE 347 far 0 76 0 - 9.6-19.8 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 5.30 A increased from 4.24 A): 2 out of 15 assignments used, quality = 0.93: HA LEU 45 + QD PHE 47 OK 75 90 98 85 4.5-5.1 1958/4.4=58, 673/131=58 HA ARG 66 + QD PHE 47 OK 72 81 90 99 4.6-5.8 8234/8237=71...(11) HA LEU 84 - QD PHE 47 far 0 90 0 - 6.0-7.5 HA LEU 62 - QD PHE 47 far 0 100 0 - 6.0-8.0 HA ARG 66 - QD PHE 347 far 0 81 0 - 7.0-18.0 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 7.3-9.0 HA GLU 113 - QD PHE 347 far 0 85 0 - 7.6-14.2 HD3 PRO 112 - QD PHE 347 far 0 65 0 - 7.7-16.4 HA LYS 80 - QD PHE 347 far 0 97 0 - 8.0-21.2 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 8.0-9.7 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 8.7-10.4 HA LEU 62 - QD PHE 347 far 0 100 0 - 8.7-15.0 HA LEU 45 - QD PHE 347 far 0 90 0 - 8.8-27.5 HA LEU 84 - QD PHE 347 far 0 90 0 - 9.3-20.4 HA GLU 113 - QD PHE 47 far 0 85 0 - 9.5-13.4 Violated in 0 structures by 0.00 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 4 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - QD PHE 392 far 0 100 0 - 4.9-8.6 HD2 HIS 51 - QD PHE 392 far 0 89 0 - 7.9-16.0 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 8.0-12.0 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 8 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 2.1-3.3 440=100, 444/2.5=80...(17) H LEU 62 + QD PHE 92 OK 91 98 93 100 1.4-4.8 187/2.2=60, 186=57...(20) H GLN 64 - QD PHE 92 far 5 100 5 - 4.6-8.2 H LEU 62 - QD PHE 392 far 0 98 0 - 5.7-7.6 H GLN 64 - QD PHE 392 far 0 100 0 - 5.9-10.4 H LEU 93 - QD PHE 392 far 0 100 0 - 7.5-13.9 HE1 HIS 51 - QD PHE 392 far 0 60 0 - 9.0-16.2 HE1 HIS 51 - QD PHE 92 far 0 60 0 - 9.8-12.2 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 15 assignments used, quality = 0.96: HA LEU 62 + QD PHE 92 OK 90 100 90 100 1.6-4.7 779/147=61, 1852=58...(20) HA LEU 93 + QD PHE 92 OK 65 65 100 99 1.9-3.9 3.0/440=59, 4.0/3289=45...(16) HA GLU 113 - QD PHE 92 far 4 85 5 - 4.2-6.7 HA2 GLY 94 - QD PHE 392 far 4 78 5 - 4.2-15.8 HD3 PRO 112 - QD PHE 92 far 2 65 3 - 4.5-7.4 HA3 GLY 94 - QD PHE 392 far 0 98 0 - 4.6-16.5 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 5.0-6.7 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 5.2-7.2 HA GLU 113 - QD PHE 392 far 0 85 0 - 5.6-11.3 HA LEU 62 - QD PHE 392 far 0 100 0 - 6.8-9.3 HA VAL 104 - QD PHE 92 far 0 87 0 - 7.2-8.3 HA LEU 93 - QD PHE 392 far 0 65 0 - 7.3-14.0 HA ARG 66 - QD PHE 92 far 0 81 0 - 7.6-9.2 HD3 PRO 112 - QD PHE 392 far 0 65 0 - 9.3-13.4 HA ARG 66 - QD PHE 392 far 0 81 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 3 out of 14 assignments used, quality = 0.99: HA PHE 92 + QD PHE 92 OK 94 96 100 99 2.0-3.3 3.7=75, 3.6/440=37...(14) HA PRO 112 + QD PHE 92 OK 67 100 73 92 1.3-5.0 3746/147=32...(15) HA GLN 59 + QD PHE 92 OK 23 71 48 68 2.2-5.5 111/2.2=26, 2215/186=15...(14) HA GLN 59 - QD PHE 392 far 7 71 10 - 2.4-9.7 HA PHE 92 - QD PHE 392 far 0 96 0 - 5.1-11.4 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.0-6.6 HA GLN 91 - QD PHE 392 far 0 97 0 - 6.8-15.7 HB3 SER 111 - QD PHE 92 far 0 95 0 - 6.8-9.8 HA GLN 105 - QD PHE 92 far 0 99 0 - 7.2-8.7 HA PRO 112 - QD PHE 392 far 0 100 0 - 7.5-12.2 HA ILE 100 - QD PHE 92 far 0 57 0 - 8.7-9.9 QA GLY 121 - QD PHE 92 far 0 100 0 - 9.5-11.0 HB3 SER 111 - QD PHE 392 far 0 95 0 - 9.8-15.9 QA GLY 106 - QD PHE 92 far 0 60 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 5.05 A increased from 4.04 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + QE PHE 92 OK 93 93 100 100 4.0-5.4 115/2.2=89, 240/167=69...(10) QE TYR 52 - QE PHE 392 far 0 93 0 - 6.0-9.2 Violated in 1 structures by 0.02 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.87: HA PRO 58 + QE PHE 92 OK 87 87 100 100 2.9-4.3 2.3/156=77, 116/2.2=62...(17) HA PRO 58 - QE PHE 392 far 0 87 0 - 6.7-9.5 Violated in 0 structures by 0.00 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 4.09 A increased from 3.44 A): 3 out of 12 assignments used, quality = 0.89: HA GLN 59 + QE PHE 92 OK 79 95 90 92 1.2-4.1 2197/162=46, 2215/187=38...(16) HA PRO 112 + QE PHE 92 OK 31 97 35 92 3.3-5.9 3746/166=44...(12) HA GLN 59 + QE PHE 392 OK 25 95 40 65 2.6-9.8 1604/8146=23...(10) HA PHE 92 - QE PHE 92 far 13 73 18 - 4.4-5.0 HA PHE 92 - QE PHE 392 far 0 73 0 - 4.9-10.6 HA GLN 91 - QE PHE 392 far 0 100 0 - 7.5-14.7 QA GLY 121 - QE PHE 92 far 0 99 0 - 7.8-9.4 HB3 SER 111 - QE PHE 92 far 0 71 0 - 7.8-10.8 HA GLN 105 - QE PHE 92 far 0 100 0 - 7.9-9.4 HA GLN 91 - QE PHE 92 far 0 100 0 - 8.2-8.5 QA GLY 127 - QE PHE 92 far 0 100 0 - 9.0-18.6 HA PRO 112 - QE PHE 392 far 0 97 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.34 A increased from 4.08 A): 3 out of 14 assignments used, quality = 0.79: HA LEU 93 + QE PHE 92 OK 63 65 100 97 2.9-4.4 4.0/3290=50, 3332/165=47...(9) HA LEU 62 + QE PHE 92 OK 27 100 28 99 3.6-6.2 779/166=68, 1852/2.2=63...(12) HA GLU 113 + QE PHE 92 OK 22 85 33 79 3.6-6.6 3842/162=52, 8156/166=23...(8) HA3 GLY 94 - QE PHE 392 far 5 98 5 - 4.6-15.4 HA2 GLY 94 - QE PHE 392 far 0 78 0 - 5.1-14.5 HA LEU 62 - QE PHE 392 far 0 100 0 - 6.2-9.1 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 6.3-8.1 HA VAL 104 - QE PHE 92 far 0 87 0 - 6.4-8.3 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 6.5-8.0 HA LEU 93 - QE PHE 392 far 0 65 0 - 6.6-13.5 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 6.6-8.8 HA GLU 113 - QE PHE 392 far 0 85 0 - 6.9-11.5 HA ARG 66 - QE PHE 92 far 0 81 0 - 9.4-11.2 HA ARG 66 - QE PHE 392 far 0 81 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - HZ PHE 392 far 0 100 0 - 6.4-9.9 HD2 HIS 51 - HZ PHE 92 far 0 89 0 - 9.6-14.0 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 11 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 392 far 2 93 3 - 2.4-11.9 HE22 GLN 59 - QE PHE 92 far 2 93 3 - 3.0-5.9 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 3.4-12.3 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 4.5-11.1 QD PHE 92 - QE PHE 392 far 0 87 0 - 4.9-8.6 HZ PHE 92 - QE PHE 392 far 0 99 0 - 6.4-9.9 H PHE 50 - QE PHE 392 far 0 100 0 - 6.8-13.3 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 7.3-9.8 H PHE 50 - QE PHE 92 far 0 100 0 - 8.3-10.9 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 2 assignments used, quality = 0.33: QE TYR 52 + HZ PHE 92 OK 33 93 35 100 3.5-5.6 231/169=64, 109/2.2=55...(9) QE TYR 52 - HZ PHE 392 far 0 93 0 - 5.6-9.9 Violated in 16 structures by 0.75 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.64 A increased from 4.37 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 58 + HZ PHE 92 OK 99 99 100 100 2.0-4.9 2.3/168=91, 2.3/170=79...(12) HA PRO 58 - HZ PHE 392 far 0 99 0 - 6.6-11.8 Violated in 3 structures by 0.03 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 2 out of 7 assignments used, quality = 0.97: HA ALA 116 + HZ PHE 92 OK 97 97 100 99 1.4-2.7 2.1/176=58, 3883/174=39...(16) HA GLN 59 + HZ PHE 92 OK 21 81 50 53 2.2-5.4 2197/176=28...(8) HA GLN 59 - HZ PHE 392 far 4 81 5 - 3.9-12.0 HA ALA 115 - HZ PHE 92 far 0 100 0 - 5.4-7.5 HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.3-8.1 HA ALA 116 - HZ PHE 392 far 0 97 0 - 9.2-14.4 HA LEU 65 - HZ PHE 392 far 0 89 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 4.37 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.89: HZ3 TRP 72 + HZ2 TRP 72 OK 89 89 100 100 4.3-4.3 4.3=100 HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.80: HA LEU 87 + HH2 TRP 72 OK 80 96 100 83 3.0-4.2 847/3090=58, 348/205=36...(5) HA CYS 49 - HH2 TRP 72 far 0 78 0 - 9.9-11.6 Violated in 1 structures by 0.01 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 2 100 3 - 5.0-6.1 Violated in 20 structures by 1.21 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.95: HB2 TRP 72 + HE3 TRP 72 OK 95 97 100 98 2.4-2.4 4.2=72, 1.8/124=72...(7) Violated in 0 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.93: HA CYS 69 + HE3 TRP 72 OK 93 98 100 94 1.4-1.8 213/2.5=58, 2553/124=38...(8) Violated in 0 structures by 0.00 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 99 3.6-3.8 4.2=77, 1.8/122=77...(10) Violated in 0 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 9 assignments used, quality = 0.95: QB ALA 43 + HE3 TRP 72 OK 95 98 100 97 2.2-4.1 2633/124=58, 1632/4.8=52...(7) QG ARG 48 - HE3 TRP 72 far 15 100 15 - 4.8-7.8 ?HB3 LEU 73 - HE3 TRP 72 lone 7 46 88 18 3.9-5.4 258/5.3=12, 2635/122=6 QG ARG 66 - HE3 TRP 372 far 0 65 0 - 6.9-18.0 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 7.6-10.3 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 7.9-9.2 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 8.6-23.5 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 8.6-9.2 HG LEU 45 - HE3 TRP 372 far 0 100 0 - 9.7-35.6 Violated in 0 structures by 0.00 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 2 assignments used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.9-4.2 4.5=94, 3250/2.5=77...(17) H PHE 92 - QD PHE 392 far 0 78 0 - 7.4-13.1 Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 5.34 A increased from 4.49 A): 4 out of 7 assignments used, quality = 0.99: H ALA 117 + QE PHE 92 OK 97 100 98 100 4.2-5.3 1294/162=86, 533/964=73...(7) H ALA 61 + QE PHE 92 OK 50 57 88 100 1.5-6.0 2.9/158=97, ~171=60...(9) H GLY 94 + QE PHE 92 OK 34 90 38 100 5.3-6.6 4.6/3290=64, 1177/160=58...(9) H ALA 61 + QE PHE 392 OK 33 57 60 95 4.3-7.9 2.9/8146=79, ~8145=70...(5) H GLY 94 - QE PHE 392 far 9 90 10 - 5.7-13.9 H ALA 117 - QE PHE 392 far 0 100 0 - 7.4-14.2 H GLU 90 - QE PHE 92 far 0 96 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 5.14 A increased from 4.57 A): 1 out of 3 assignments used, quality = 0.66: H VAL 119 + QE PHE 92 OK 66 68 98 100 3.4-5.1 4.0/163=79, 4.0/3977=66...(10) HE21 GLN 71 - QE PHE 392 far 0 93 0 - 9.5-18.7 H VAL 119 - QE PHE 392 far 0 68 0 - 9.5-14.7 Violated in 1 structures by 0.00 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 2 out of 8 assignments used, quality = 0.98: H LEU 62 + QE PHE 92 OK 94 99 95 100 1.6-5.3 187=83, 882/158=75...(21) H LEU 93 + QE PHE 92 OK 64 78 83 99 4.4-5.1 440/2.2=64, 444/4.4=44...(12) H GLN 64 - QE PHE 392 far 11 89 13 - 4.3-11.3 H LEU 62 - QE PHE 392 far 7 99 8 - 4.6-7.4 H GLN 64 - QE PHE 92 far 0 89 0 - 5.6-9.2 H LEU 93 - QE PHE 392 far 0 78 0 - 7.4-13.4 H ALA 102 - QE PHE 92 far 0 57 0 - 7.4-9.5 H ALA 102 - QE PHE 392 far 0 57 0 - 8.4-18.7 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 3 out of 8 assignments used, quality = 1.00: H ALA 116 + QE PHE 92 OK 97 97 100 100 2.4-4.3 964=82, 2.9/162=80...(18) H GLN 59 + QE PHE 92 OK 92 99 93 100 2.1-4.8 3.6/110=62, 4.0/156=60...(20) H GLN 59 + QE PHE 392 OK 39 99 53 75 3.7-10.5 1672/8146=38, 3.3/159=15...(13) H GLN 101 - QE PHE 92 far 0 100 0 - 5.9-7.6 H ALA 116 - QE PHE 392 far 0 97 0 - 7.7-12.8 H GLN 101 - QE PHE 392 far 0 100 0 - 7.7-16.2 H LEU 89 - QE PHE 92 far 0 96 0 - 7.9-8.8 H LEU 68 - QE PHE 392 far 0 89 0 - 9.0-15.6 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.87 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.77: HE ARG 48 + HH2 TRP 72 OK 77 100 100 77 2.8-4.8 1345=57, 2.5/1982=27...(4) Violated in 0 structures by 0.00 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; 5.17 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.93: H ARG 70 + HE3 TRP 72 OK 93 100 100 93 4.8-5.3 3.6/123=80, 991/208=55...(4) H GLU 41 - HE3 TRP 72 far 0 100 0 - 7.8-8.7 Violated in 1 structures by 0.01 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: H CYS 49 - HE3 TRP 72 far 0 90 0 - 7.8-8.6 H LEU 84 - HE3 TRP 72 far 0 100 0 - 8.2-9.3 Violated in 20 structures by 2.86 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 67 - HZ2 TRP 372 far 0 100 0 - 7.3-24.7 HA LEU 86 - HZ2 TRP 72 far 0 76 0 - 7.9-9.0 HA GLU 76 - HZ2 TRP 372 far 0 83 0 - 8.9-30.1 Violated in 20 structures by 3.46 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 43 - HZ2 TRP 72 far 0 92 0 - 8.5-9.8 HA ALA 42 - HZ2 TRP 72 far 0 100 0 - 9.5-10.9 HA LEU 68 - HZ2 TRP 72 far 0 100 0 - 9.7-10.7 Violated in 20 structures by 3.20 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QD PHE 92 far 0 92 0 - 5.6-6.6 QE TYR 52 - QD PHE 392 far 0 92 0 - 7.3-10.7 Violated in 20 structures by 1.48 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.7 2.5=100 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 5.9-10.7 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 6.4-11.8 HB2 CYS 49 - QD PHE 392 far 0 100 0 - 7.6-19.0 HB2 PHE 92 - QD PHE 392 far 0 83 0 - 8.0-12.3 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 8 assignments used, quality = 0.00: HG3 GLU 60 - QD PHE 392 far 2 63 3 - 4.7-11.2 HG3 GLU 60 - QD PHE 92 far 2 63 3 - 4.8-9.2 HB VAL 88 - QD PHE 92 far 0 100 0 - 6.0-7.6 QB GLN 107 - QD PHE 92 far 0 65 0 - 6.8-10.2 HB2 LEU 87 - QD PHE 92 far 0 100 0 - 9.0-10.3 QG GLU 99 - QD PHE 92 far 0 96 0 - 9.9-11.2 QG GLU 99 - QD PHE 392 far 0 96 0 - 9.9-16.6 HB VAL 88 - QD PHE 392 far 0 100 0 - 10.0-13.2 Violated in 20 structures by 1.29 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; 3.74 A increased from 3.52 A): 2 out of 12 assignments used, quality = 0.96: QB ALA 61 + QD PHE 92 OK 85 89 98 99 1.5-3.8 158/2.2=78, 171/3.8=41...(16) HB3 PRO 112 + QD PHE 92 OK 70 100 73 97 2.2-5.0 2265/147=46...(17) HB2 LEU 93 - QD PHE 92 poor 19 83 23 - 3.6-5.6 HG LEU 118 - QD PHE 92 far 0 73 0 - 5.1-7.4 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.7-8.4 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 6.2-8.8 QB ALA 61 - QD PHE 392 far 0 89 0 - 6.4-8.2 HB3 GLU 113 - QD PHE 392 far 0 99 0 - 7.2-12.7 HB3 PRO 112 - QD PHE 392 far 0 100 0 - 7.4-11.0 HB2 LEU 93 - QD PHE 392 far 0 83 0 - 8.1-16.4 HG LEU 122 - QD PHE 92 far 0 73 0 - 9.0-10.9 HB3 ARG 103 - QD PHE 92 far 0 99 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.50 A increased from 3.29 A): 2 out of 5 assignments used, quality = 0.97: QB ALA 115 + QD PHE 92 OK 91 99 93 99 1.8-3.6 1687=89, 1688/2.2=49...(16) HG LEU 62 + QD PHE 92 OK 66 83 80 99 1.6-4.8 2.1/147=61, ~166=33...(23) HG LEU 62 - QD PHE 392 far 0 83 0 - 4.4-9.9 QB ALA 115 - QD PHE 392 far 0 99 0 - 7.2-12.1 QB ALA 55 - QD PHE 392 far 0 83 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 62 + QD PHE 92 OK 95 100 95 100 1.4-4.4 2308=96, 166/2.2=64...(27) QD2 LEU 62 - QD PHE 392 far 0 100 0 - 4.5-7.2 Violated in 5 structures by 0.08 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 2.0-3.7 165/2.2=70, 3353=54...(21) QD1 LEU 96 - QD PHE 392 far 0 100 0 - 7.8-11.3 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 4 assignments used, quality = 0.88: QD1 LEU 65 + QD PHE 92 OK 69 83 85 99 2.3-4.1 2395=43, 2.1/2402=37...(21) QD2 LEU 93 + QD PHE 92 OK 60 73 93 88 1.7-3.3 3289=36, 3318/148=29...(11) QD1 LEU 65 - QD PHE 392 far 0 83 0 - 7.0-9.1 QD2 LEU 93 - QD PHE 392 far 0 73 0 - 7.5-12.3 Violated in 0 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 4.66 A increased from 3.72 A): 2 out of 14 assignments used, quality = 1.00: QG1 VAL 88 + QD PHE 92 OK 100 100 100 100 3.6-4.9 2760=82, 8196/147=80...(12) QD1 LEU 93 + QD PHE 92 OK 55 63 88 100 4.2-5.3 2.1/3289=85, 766/440=59...(10) QD1 LEU 118 - QD PHE 92 poor 19 71 28 - 4.3-6.2 HB3 LEU 96 - QD PHE 92 far 9 95 10 - 2.8-7.1 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 6.0-7.9 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 6.1-7.8 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 6.6-7.9 HB3 LEU 96 - QD PHE 392 far 0 95 0 - 6.7-14.4 QG1 VAL 88 - QD PHE 392 far 0 100 0 - 6.7-9.3 QD1 ILE 100 - QD PHE 392 far 0 65 0 - 8.1-12.0 QD1 LEU 93 - QD PHE 392 far 0 63 0 - 8.3-14.4 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.9-10.2 QD1 LEU 118 - QD PHE 392 far 0 71 0 - 9.5-14.8 QG2 ILE 100 - QD PHE 392 far 0 99 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.65 A increased from 4.13 A): 1 out of 4 assignments used, quality = 0.63: QG1 VAL 119 + QD PHE 92 OK 63 65 98 99 3.1-5.0 3973/2.2=61, 3319/148=55...(12) QD1 LEU 68 - QD PHE 92 far 0 83 0 - 6.8-8.8 QG1 VAL 119 - QD PHE 392 far 0 65 0 - 8.0-11.4 QD1 LEU 68 - QD PHE 392 far 0 83 0 - 8.1-11.8 Violated in 2 structures by 0.02 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 3 out of 16 assignments used, quality = 0.96: HB2 PRO 112 + QD PHE 92 OK 82 93 90 98 2.3-5.2 2266/147=44, 1.8/144=40...(15) HB3 PRO 58 + QD PHE 92 OK 66 98 68 100 3.9-5.7 2175/2.2=52, 170/3.8=51...(15) QB GLN 59 + QD PHE 392 OK 30 68 73 61 1.6-8.7 159/2.2=15, 2.5/2217=11...(12) QB GLN 59 - QD PHE 92 poor 15 68 30 74 3.5-6.7 ~111=25, 1620/1656=25...(10) HG2 PRO 109 - QD PHE 92 far 2 78 3 - 4.7-7.1 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 5.4-7.3 HB2 PRO 112 - QD PHE 392 far 0 93 0 - 6.1-10.1 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.5-8.3 HB3 PRO 58 - QD PHE 392 far 0 98 0 - 6.7-12.1 HB2 GLN 101 - QD PHE 392 far 0 65 0 - 7.8-16.6 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 8.0-11.2 QB GLN 105 - QD PHE 92 far 0 97 0 - 8.0-9.1 HG3 PRO 97 - QD PHE 392 far 0 90 0 - 8.3-16.3 HG3 PRO 98 - QD PHE 392 far 0 87 0 - 9.3-21.5 QB GLU 114 - QD PHE 392 far 0 57 0 - 9.5-14.8 QB GLN 105 - QD PHE 392 far 0 97 0 - 9.9-18.8 Violated in 2 structures by 0.01 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 5.10 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD PHE 92 OK 99 99 100 100 2.9-5.2 2.1/148=96, 167/2.2=92...(17) QD2 LEU 96 - QD PHE 392 far 0 99 0 - 6.9-9.8 Violated in 1 structures by 0.01 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.72 A increased from 3.78 A): 1 out of 5 assignments used, quality = 0.83: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.5 4.4=100 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 6.8-13.2 HD2 ARG 66 - QE PHE 92 far 0 99 0 - 7.4-12.1 HB2 PHE 92 - QE PHE 392 far 0 83 0 - 7.5-12.0 HB2 CYS 49 - QE PHE 392 far 0 100 0 - 9.4-17.2 Violated in 0 structures by 0.00 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 97 - QE PHE 92 far 5 65 8 - 3.7-7.7 HD3 PRO 97 - QE PHE 392 far 0 65 0 - 5.6-14.0 Violated in 20 structures by 2.56 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 12 assignments used, quality = 1.00: HB2 PRO 58 + QE PHE 92 OK 100 100 100 100 1.5-3.1 168/2.2=83, 2.3/110=64...(24) HG2 GLU 60 - QE PHE 392 far 9 89 10 - 3.4-10.5 HG2 GLN 101 - QE PHE 92 far 5 92 5 - 4.2-7.0 HG2 GLU 60 - QE PHE 92 far 4 89 5 - 4.3-8.5 HB2 PRO 58 - QE PHE 392 far 0 100 0 - 5.4-11.3 HG2 GLN 101 - QE PHE 392 far 0 92 0 - 5.9-16.1 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 6.0-9.8 QG GLN 105 - QE PHE 92 far 0 97 0 - 6.5-9.5 HG2 GLU 67 - QE PHE 392 far 0 92 0 - 7.5-15.7 HG2 GLU 85 - QE PHE 92 far 0 100 0 - 8.6-10.9 QG GLN 105 - QE PHE 392 far 0 97 0 - 8.7-18.2 HB2 PRO 98 - QE PHE 392 far 0 97 0 - 9.0-21.2 Violated in 0 structures by 0.00 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.56 A increased from 4.05 A): 2 out of 15 assignments used, quality = 0.95: HG2 PRO 58 + QE PHE 92 OK 85 87 98 100 3.2-4.8 169/2.2=89, 2.3/156=79...(18) HB VAL 119 + QE PHE 92 OK 69 98 70 100 3.6-5.3 2.1/163=93, 2.1/3977=75...(11) HB2 GLN 64 - QE PHE 392 far 2 100 3 - 3.2-12.9 HG2 PRO 58 - QE PHE 392 far 0 87 0 - 5.6-11.9 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 5.8-9.4 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 6.4-8.6 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 6.5-10.6 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 6.8-9.7 QB GLN 107 - QE PHE 92 far 0 83 0 - 6.9-9.8 HG2 PRO 97 - QE PHE 392 far 0 100 0 - 7.0-16.0 QG GLU 54 - QE PHE 92 far 0 92 0 - 7.2-11.8 HG3 GLU 67 - QE PHE 392 far 0 71 0 - 7.9-17.0 QG GLU 54 - QE PHE 392 far 0 92 0 - 8.3-12.9 HG3 GLU 85 - QE PHE 92 far 0 83 0 - 8.9-10.6 HB VAL 119 - QE PHE 392 far 0 98 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 1 out of 12 assignments used, quality = 0.35: QB ALA 61 + QE PHE 92 OK 35 89 43 93 1.8-4.6 171/2.2=44, 1666=33...(15) HG LEU 118 - QE PHE 92 far 0 73 0 - 4.3-6.5 HB3 PRO 112 - QE PHE 92 far 0 100 0 - 4.5-6.8 HB2 LEU 93 - QE PHE 92 far 0 83 0 - 5.2-6.9 QB ALA 61 - QE PHE 392 far 0 89 0 - 5.7-7.7 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 5.9-8.7 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 6.2-8.9 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.3-9.5 HB2 LEU 93 - QE PHE 392 far 0 83 0 - 7.5-15.8 HB3 GLU 113 - QE PHE 392 far 0 99 0 - 8.1-13.2 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 8.2-10.1 HB3 PRO 112 - QE PHE 392 far 0 100 0 - 8.3-10.5 Violated in 14 structures by 0.54 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 4 out of 13 assignments used, quality = 0.98: HB3 PRO 58 + QE PHE 92 OK 92 92 100 100 2.1-3.9 1.8/156=70, 170/2.2=67...(21) QB GLN 59 + QE PHE 392 OK 40 83 75 64 1.5-9.2 881/187=17, 2.5/111=12...(14) QB GLN 59 + QE PHE 92 OK 34 83 48 88 1.9-5.4 1620/162=51, 2.5/111=37...(15) HB2 PRO 112 + QE PHE 92 OK 28 99 33 89 3.9-6.0 2266/166=42...(10) HG2 PRO 109 - QE PHE 92 far 0 90 0 - 5.2-8.4 HB3 PRO 58 - QE PHE 392 far 0 92 0 - 6.1-11.6 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 6.2-10.0 HG3 PRO 97 - QE PHE 392 far 0 97 0 - 6.2-15.3 QB GLU 114 - QE PHE 92 far 0 73 0 - 6.5-8.3 HB2 PRO 112 - QE PHE 392 far 0 99 0 - 7.1-9.7 HG3 PRO 98 - QE PHE 392 far 0 96 0 - 7.3-20.4 QB GLN 105 - QE PHE 92 far 0 100 0 - 8.1-9.4 QB GLN 105 - QE PHE 392 far 0 100 0 - 9.3-18.4 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 4 assignments used, quality = 0.91: QB ALA 95 + QE PHE 92 OK 91 98 98 95 2.5-4.6 3311/167=46, 1716/5.6=35...(16) QB ALA 95 - QE PHE 392 far 15 98 15 - 1.4-8.3 QG ARG 48 - QE PHE 92 far 0 100 0 - 9.3-11.7 QG ARG 48 - QE PHE 392 far 0 100 0 - 9.5-14.8 Violated in 2 structures by 0.05 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 116 + QE PHE 92 OK 90 90 100 100 1.3-2.7 176/2.2=70, 1657=54...(20) QB ALA 116 - QE PHE 392 far 2 90 3 - 4.3-9.1 QG2 THR 56 - QE PHE 392 far 0 83 0 - 4.7-8.7 QG2 THR 56 - QE PHE 92 far 0 83 0 - 4.7-7.4 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.6-10.0 HG3 GLN 91 - QE PHE 392 far 0 90 0 - 7.5-14.2 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 1.8-3.3 3973=95, 174/2.2=62...(17) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 7.6-8.8 QG1 VAL 119 - QE PHE 392 far 0 100 0 - 7.7-10.9 QG2 VAL 88 - QE PHE 392 far 0 90 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 4.20 A increased from 3.36 A): 2 out of 5 assignments used, quality = 0.73: QD2 LEU 93 + QE PHE 92 OK 59 60 100 98 2.6-4.2 3290=51, 3289/2.2=46...(12) QD1 LEU 65 + QE PHE 92 OK 34 92 38 100 4.0-5.9 2395/2.2=73, 2261/166=53...(15) QD1 LEU 65 - QE PHE 392 far 0 92 0 - 6.5-8.9 QD2 LEU 93 - QE PHE 392 far 0 60 0 - 6.9-12.0 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 1.7-2.7 148/2.2=66, 3354=64...(20) QD1 LEU 96 - QE PHE 392 far 0 100 0 - 6.3-10.7 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 2 assignments used, quality = 0.45: QD2 LEU 62 + QE PHE 92 OK 45 100 45 100 2.2-5.1 147/2.2=72, 4.4/187=34...(22) QD2 LEU 62 - QE PHE 392 far 0 100 0 - 4.9-7.1 Violated in 20 structures by 0.70 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 1.7-3.5 3349=89, 2.1/165=78...(18) QD2 LEU 96 - QE PHE 392 far 0 100 0 - 5.1-9.2 Violated in 0 structures by 0.00 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 11 assignments used, quality = 1.00: HB2 PRO 58 + HZ PHE 92 OK 100 100 100 100 1.3-2.3 1.8/170=63, 2.3/169=62...(18) HG2 GLU 60 - HZ PHE 392 far 4 89 5 - 3.4-13.0 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 4.4-9.2 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 4.7-9.6 HG2 GLN 101 - HZ PHE 392 far 0 92 0 - 5.5-18.5 HB2 PRO 58 - HZ PHE 392 far 0 100 0 - 7.0-13.5 HG2 GLU 67 - HZ PHE 392 far 0 92 0 - 7.6-18.8 QG GLN 105 - HZ PHE 92 far 0 97 0 - 8.0-11.9 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 8.4-11.5 HB2 PRO 98 - HZ PHE 392 far 0 97 0 - 9.3-23.9 QG GLN 105 - HZ PHE 392 far 0 97 0 - 9.4-20.7 Violated in 0 structures by 0.00 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 1 out of 14 assignments used, quality = 0.76: HG2 PRO 58 + HZ PHE 92 OK 76 87 88 100 1.9-4.0 2.3/168=68, 2.3/170=59...(15) HB VAL 119 - HZ PHE 92 far 15 98 15 - 3.5-6.0 HB2 GLN 64 - HZ PHE 392 far 0 100 0 - 4.7-15.4 HG2 PRO 97 - HZ PHE 392 far 0 100 0 - 6.4-18.3 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 6.5-11.0 QG GLU 54 - HZ PHE 92 far 0 92 0 - 7.1-12.6 HG2 PRO 58 - HZ PHE 392 far 0 87 0 - 7.4-14.0 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 8.2-10.5 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 8.5-11.0 HB2 GLN 64 - HZ PHE 92 far 0 100 0 - 8.9-12.6 QG GLU 54 - HZ PHE 392 far 0 92 0 - 9.0-15.2 QB GLN 107 - HZ PHE 92 far 0 83 0 - 9.0-11.4 HG3 GLU 67 - HZ PHE 392 far 0 71 0 - 9.1-20.2 HB VAL 119 - HZ PHE 392 far 0 98 0 - 9.7-16.9 Violated in 1 structures by 0.01 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 12 assignments used, quality = 0.92: HB3 PRO 58 + HZ PHE 92 OK 92 92 100 100 1.2-3.9 1.8/168=72, 2.3/169=62...(18) QB GLN 59 - HZ PHE 392 poor 15 83 43 41 1.4-11.3 2275/8306=15, 159/2.2=12...(9) QB GLN 59 - HZ PHE 92 far 14 83 18 - 3.2-6.6 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 5.5-7.8 HG3 PRO 97 - HZ PHE 392 far 0 97 0 - 5.6-17.4 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 7.3-11.2 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.4-9.5 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 7.4-10.4 HG3 PRO 98 - HZ PHE 392 far 0 96 0 - 7.7-23.0 HB3 PRO 58 - HZ PHE 392 far 0 92 0 - 8.0-14.0 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 8.9-12.1 QB GLN 105 - HZ PHE 92 far 0 100 0 - 8.9-11.8 Violated in 2 structures by 0.02 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 1 out of 12 assignments used, quality = 0.32: QB ALA 61 + HZ PHE 92 OK 32 89 38 97 3.0-5.5 158/2.2=88, 1605/116=40...(11) HG LEU 118 - HZ PHE 92 far 0 73 0 - 5.7-7.9 HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 6.1-8.6 QB ALA 61 - HZ PHE 392 far 0 89 0 - 6.3-9.3 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 7.4-8.8 HB2 LEU 93 - HZ PHE 392 far 0 83 0 - 8.0-18.1 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 8.0-10.3 HG LEU 122 - HZ PHE 92 far 0 73 0 - 8.2-10.9 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 8.3-10.5 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 8.5-11.7 HB3 GLU 113 - HZ PHE 392 far 0 99 0 - 9.4-16.0 HB3 PRO 112 - HZ PHE 392 far 0 100 0 - 10.0-12.8 Violated in 16 structures by 0.64 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.72 A increased from 3.50 A): 1 out of 3 assignments used, quality = 0.95: QG1 VAL 119 + HZ PHE 92 OK 95 100 95 100 2.4-4.3 163/2.2=71, 2.1/181=57...(16) QG1 VAL 119 - HZ PHE 392 far 0 100 0 - 8.5-12.9 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 9.6-10.7 Violated in 4 structures by 0.08 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 116 + HZ PHE 92 OK 90 90 100 100 1.5-2.6 162/2.2=67, 2.1/117=63...(16) QG2 THR 56 - HZ PHE 392 far 2 83 3 - 4.1-10.5 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 5.8-8.4 QB ALA 116 - HZ PHE 392 far 0 90 0 - 5.9-10.9 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.4-12.2 HG3 GLN 91 - HZ PHE 392 far 0 90 0 - 8.8-15.6 Violated in 0 structures by 0.00 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.48: QB ALA 115 + HZ PHE 92 OK 48 100 50 96 3.7-5.8 1688/2.2=72, 1687/3.8=60...(5) HG LEU 62 - HZ PHE 92 far 11 92 13 - 4.0-6.8 HG LEU 62 - HZ PHE 392 far 0 92 0 - 6.0-12.2 QB ALA 55 - HZ PHE 392 far 0 71 0 - 6.8-13.6 QB ALA 55 - HZ PHE 92 far 0 71 0 - 9.9-12.1 Violated in 18 structures by 0.60 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.73: QB ALA 115 + QE PHE 92 OK 60 100 63 97 2.1-4.5 1687/2.2=54, 1688=46...(11) HG LEU 62 + QE PHE 92 OK 32 92 38 92 2.6-5.5 2.1/166=48, ~147=29...(13) HG LEU 62 - QE PHE 392 far 0 92 0 - 3.9-9.8 QB ALA 55 - QE PHE 392 far 0 71 0 - 6.6-11.9 QB ALA 115 - QE PHE 392 far 0 100 0 - 8.2-11.7 QB ALA 55 - QE PHE 92 far 0 71 0 - 9.1-11.2 Violated in 11 structures by 0.18 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 4.22 A increased from 3.75 A): 1 out of 5 assignments used, quality = 0.97: QG2 VAL 119 + HZ PHE 92 OK 97 97 100 100 2.4-4.5 2.1/174=83, 3976=73...(16) QD2 LEU 68 - HZ PHE 392 far 0 71 0 - 7.6-17.0 HG LEU 65 - HZ PHE 92 far 0 90 0 - 7.7-10.7 QG2 VAL 119 - HZ PHE 392 far 0 97 0 - 8.1-12.8 HG LEU 65 - HZ PHE 392 far 0 90 0 - 8.7-13.6 Violated in 5 structures by 0.04 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HZ PHE 92 OK 100 100 100 100 1.6-4.7 165/2.2=85, 2.1/183=79...(12) QD1 LEU 96 - HZ PHE 392 far 0 100 0 - 6.6-12.6 Violated in 4 structures by 0.03 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 96 + HZ PHE 92 OK 93 93 100 100 1.7-4.0 2.1/182=67, 167/2.2=66...(10) QD2 LEU 96 - HZ PHE 392 far 0 93 0 - 5.1-10.7 Violated in 0 structures by 0.00 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 6 assignments used, quality = 0.79: HD2 ARG 44 + HH2 TRP 72 OK 79 81 100 98 3.3-4.5 185/2.5=72, ~186=54...(7) HD2 ARG 70 - HH2 TRP 372 far 0 73 0 - 6.9-25.3 HD3 PRO 75 - HH2 TRP 372 far 0 68 0 - 7.4-25.5 QD ARG 74 - HH2 TRP 72 far 0 98 0 - 9.0-11.2 HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 9.4-10.6 HD2 ARG 70 - HH2 TRP 72 far 0 73 0 - 9.5-12.1 Violated in 2 structures by 0.01 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.83: HD2 ARG 44 + HZ2 TRP 72 OK 83 83 100 100 2.2-4.1 1.8/186=85, 184/2.5=64...(11) HD2 ARG 70 - HZ2 TRP 372 far 0 71 0 - 6.5-26.9 HD3 PRO 75 - HZ2 TRP 372 far 0 71 0 - 7.2-26.9 QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 7.8-10.5 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.98: HD3 ARG 44 + HZ2 TRP 72 OK 98 100 100 98 2.0-3.6 1.8/185=65, 3.0/199=45...(11) HB2 CYS 69 - HZ2 TRP 72 far 0 99 0 - 4.7-6.0 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 3 assignments used, quality = 0.00: HB3 CYS 69 - HZ2 TRP 72 far 0 68 0 - 5.1-6.7 QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 6.6-8.1 HG2 GLU 113 - HZ2 TRP 372 far 0 89 0 - 8.7-18.1 Violated in 20 structures by 1.96 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 40 - HZ2 TRP 72 far 0 73 0 - 7.1-8.4 HG2 GLU 41 - HZ2 TRP 72 far 0 71 0 - 9.2-11.0 Violated in 20 structures by 3.18 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 4.18 A increased from 3.93 A): 1 out of 11 assignments used, quality = 0.67: HG LEU 87 + HZ2 TRP 72 OK 67 68 100 98 3.2-4.2 ~3090=51, ~204=50...(11) HG LEU 86 - HZ2 TRP 72 far 4 76 5 - 4.5-7.6 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 5.7-7.6 HB2 LEU 86 - HZ2 TRP 72 far 0 87 0 - 5.8-8.3 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 6.3-7.4 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 6.9-9.7 QB LEU 84 - HZ2 TRP 372 far 0 65 0 - 7.8-21.6 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 8.2-9.4 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 8.5-10.4 QE MET 83 - HZ2 TRP 372 far 0 98 0 - 8.9-24.7 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 9.5-12.7 Violated in 2 structures by 0.00 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 4.89 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.75: ?HB3 LEU 73 + HZ2 TRP 72 OK 75 84 95 94 3.6-5.8 255/2.8=88, 1781/198=43...(4) HB3 LEU 86 - HZ2 TRP 72 far 0 100 0 - 5.7-7.8 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 8.4-11.4 Violated in 3 structures by 0.06 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 4.09 A increased from 3.85 A): 2 out of 3 assignments used, quality = 0.96: QD2 LEU 87 + HZ2 TRP 72 OK 90 100 90 100 2.2-5.0 3090/2.5=83, 2.1/190=69...(13) ?HB3 LEU 73 + HZ2 TRP 72 OK 65 100 85 77 3.6-5.8 1894/198=40, 3127/190=22...(7) HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.70 A increased from 4.18 A): 2 out of 5 assignments used, quality = 0.99: ?HB3 LEU 73 + HZ2 TRP 72 OK 92 100 95 98 3.6-5.8 259/2.8=88, 224/5.0=62 QD2 LEU 86 + HZ2 TRP 72 OK 85 99 95 90 3.2-5.5 2.1/3081=62, 3078=36...(6) QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 7.6-8.7 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 8.7-10.7 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 8.8-9.9 Violated in 1 structures by 0.01 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.85 A increased from 4.09 A): 2 out of 2 assignments used, quality = 0.95: ?HB3 LEU 73 + HZ2 TRP 72 OK 85 92 95 97 3.6-5.8 260/2.8=89, 225/5.0=60 QD1 LEU 86 + HZ2 TRP 72 OK 64 71 100 91 4.1-5.1 3081=56, 3068/198=45...(6) Violated in 0 structures by 0.00 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 3 out of 4 assignments used, quality = 0.94: HB3 ARG 44 + HZ2 TRP 72 OK 87 100 88 100 3.2-6.2 3.6/186=71, 3.0/199=68...(13) QD1 LEU 73 + HZ2 TRP 72 OK 33 96 35 100 2.9-6.1 2.1/198=80, 3.1/191=61...(25) ?HB3 LEU 73 + HZ2 TRP 72 OK 29 41 95 73 3.6-5.8 1777/198=18, 261/2.8=17...(12) QD1 LEU 73 - HZ2 TRP 372 far 0 96 0 - 8.3-24.2 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 4.49 A increased from 3.99 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HZ2 TRP 72 OK 99 99 100 100 2.3-4.4 207/2.5=73, 1787=56...(23) QD2 LEU 73 - HZ2 TRP 372 far 0 99 0 - 9.9-24.9 Violated in 0 structures by 0.00 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.58 A increased from 4.31 A): 1 out of 1 assignment used, quality = 0.97: HG3 ARG 44 + HZ2 TRP 72 OK 97 97 100 100 3.2-4.8 3.0/186=77, 3.0/185=71...(14) Violated in 2 structures by 0.02 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.99: HD3 ARG 44 + HH2 TRP 72 OK 97 100 98 99 2.8-4.4 186/2.5=76, 1.8/184=74...(9) HB2 CYS 69 + HH2 TRP 72 OK 61 99 85 72 3.9-5.2 ~213=34, 2550=32...(5) HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 7.8-9.5 HB3 PHE 50 - HH2 TRP 72 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: QB GLU 90 - HH2 TRP 72 far 0 100 0 - 4.8-6.2 HG2 GLU 113 - HH2 TRP 372 far 0 97 0 - 6.7-16.7 HG3 GLN 71 - HH2 TRP 72 far 0 65 0 - 8.7-12.2 HG3 GLN 71 - HH2 TRP 372 far 0 65 0 - 9.0-27.5 Violated in 20 structures by 1.42 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 89 - HH2 TRP 72 far 0 100 0 - 8.3-10.9 HG3 GLU 85 - HH2 TRP 372 far 0 98 0 - 8.9-22.3 HG2 PRO 40 - HH2 TRP 72 far 0 100 0 - 9.1-10.3 HG3 GLU 67 - HH2 TRP 372 far 0 93 0 - 9.3-25.1 Violated in 20 structures by 4.12 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 2 out of 10 assignments used, quality = 0.77: HG LEU 87 + HH2 TRP 72 OK 68 68 100 100 1.9-2.9 2.1/3090=89, 190/2.5=67...(14) HG LEU 86 + HH2 TRP 72 OK 29 76 45 85 3.8-7.0 ~3081=33, 3066/207=24...(9) QB ARG 48 - HH2 TRP 72 poor 17 100 28 60 4.2-6.2 4.0/134=40, 2.2/1982=21 HB2 LEU 86 - HH2 TRP 72 far 0 87 0 - 5.3-7.8 QB LEU 84 - HH2 TRP 372 far 0 65 0 - 6.8-20.3 QE MET 83 - HH2 TRP 72 far 0 98 0 - 7.0-7.9 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 7.2-8.3 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 8.4-11.2 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 8.5-10.2 QE MET 83 - HH2 TRP 372 far 0 98 0 - 9.1-23.5 Violated in 0 structures by 0.00 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.42 A increased from 3.22 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 87 + HH2 TRP 72 OK 97 100 98 100 1.8-3.9 3090=100, 3089/2.4=45...(14) HG LEU 65 - HH2 TRP 72 far 0 65 0 - 7.0-10.8 Violated in 4 structures by 0.08 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 4.16 A increased from 3.91 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 87 + HH2 TRP 72 OK 100 100 100 100 1.6-4.1 2.1/3090=90, 348/120=51...(17) ?HB3 LEU 73 + HH2 TRP 72 OK 21 95 40 56 4.5-6.4 1932/207=20, 209/4.3=20...(7) QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 6.2-9.6 QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 6.3-7.1 QD1 LEU 84 - HH2 TRP 372 far 0 100 0 - 6.7-20.8 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 7.0-8.7 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 8.3-10.2 QD1 LEU 87 - HH2 TRP 372 far 0 100 0 - 9.4-22.9 Violated in 0 structures by 0.00 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 5.31 A increased from 4.47 A): 3 out of 6 assignments used, quality = 0.98: HB3 ARG 44 + HH2 TRP 72 OK 89 100 90 99 3.4-7.1 3.6/184=76, ~199=52...(10) QD1 LEU 73 + HH2 TRP 72 OK 72 96 75 100 2.8-6.3 2.1/207=94, 8223/3090=70...(21) ?HB3 LEU 73 + HH2 TRP 72 OK 29 41 95 75 4.5-6.4 1777/207=19, 195/2.5=19...(9) QD1 LEU 73 - HH2 TRP 372 far 0 96 0 - 8.5-23.2 QD2 LEU 62 - HH2 TRP 372 far 0 99 0 - 8.5-14.4 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.33 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 2.7-4.2 3134/3090=73, 218/2.4=68...(22) QD2 LEU 73 - HH2 TRP 372 far 0 99 0 - 9.6-23.6 Violated in 0 structures by 0.00 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.88 A increased from 4.11 A): 1 out of 3 assignments used, quality = 0.97: ?HB3 LEU 73 + HE3 TRP 72 OK 97 100 98 100 3.9-5.4 1895/1925=79, 991/136=72...(6) QD2 LEU 68 - HE3 TRP 72 far 11 90 13 - 5.4-6.2 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 6.7-9.7 Violated in 2 structures by 0.03 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.90 A increased from 4.12 A): 2 out of 6 assignments used, quality = 0.96: ?HB3 LEU 73 + HE3 TRP 72 OK 85 96 98 91 3.9-5.4 2636/122=46, 2634/124=42...(7) QD1 LEU 87 + HE3 TRP 72 OK 76 76 100 100 2.7-5.1 216/2.5=87, ~3089=58...(13) HG LEU 73 - HE3 TRP 72 poor 20 60 33 - 3.4-6.8 QD1 LEU 84 - HE3 TRP 72 far 4 76 5 - 5.3-6.3 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 7.3-8.6 QD1 LEU 84 - HE3 TRP 372 far 0 76 0 - 9.6-20.5 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 5.00 A increased from 4.21 A): 3 out of 5 assignments used, quality = 0.95: HB3 ARG 44 + HE3 TRP 72 OK 80 99 93 88 3.2-5.7 1825/125=34, 261/5.3=29...(7) QD1 LEU 73 + HE3 TRP 72 OK 62 99 63 100 2.8-6.3 1925=99, 2.1/211=81...(15) ?HB3 LEU 73 + HE3 TRP 72 OK 30 40 98 75 3.9-5.4 1777/211=18, 283/5.7=17...(10) QD2 LEU 62 - HE3 TRP 372 far 0 100 0 - 9.1-14.0 QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.80 A increased from 4.26 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 3.0-5.1 2.1/1925=90, 218/2.5=79...(13) Violated in 2 structures by 0.03 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 5.00 A increased from 4.00 A): 1 out of 1 assignment used, quality = 0.99: HB2 TRP 72 + HZ3 TRP 72 OK 99 100 100 99 4.8-4.9 122/2.5=80, ~124=69...(5) Violated in 0 structures by 0.00 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.84: HA CYS 69 + HZ3 TRP 72 OK 84 90 100 93 2.5-3.5 123/2.5=73, 2638/212=34...(8) Violated in 0 structures by 0.00 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 0 out of 2 assignments used, quality = 0.00: HB3 TRP 72 - HZ3 TRP 72 far 0 100 0 - 5.8-6.1 QB PRO 40 - HZ3 TRP 72 far 0 57 0 - 7.3-7.9 Violated in 20 structures by 1.64 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 4.16 A increased from 3.92 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HZ3 TRP 72 OK 100 100 100 100 3.3-4.0 3090/2.4=85, 3089=75...(12) ?HB3 LEU 73 + HZ3 TRP 72 OK 21 100 28 78 4.4-6.2 1894/218=51, 192/4.3=30...(4) HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 5.3-8.9 Violated in 0 structures by 0.00 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 1 out of 7 assignments used, quality = 0.75: QD1 LEU 87 + HZ3 TRP 72 OK 75 76 100 99 2.2-3.9 2.1/215=57, ~3090=48...(12) ?HB3 LEU 73 - HZ3 TRP 72 far 12 96 13 - 4.4-6.2 HG LEU 73 - HZ3 TRP 72 far 3 60 5 - 4.5-7.2 QD1 LEU 84 - HZ3 TRP 72 far 0 76 0 - 5.7-6.5 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 5.9-7.5 QD1 LEU 84 - HZ3 TRP 372 far 0 76 0 - 8.3-20.1 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 5.50 A increased from 4.40 A): 3 out of 5 assignments used, quality = 0.96: QD1 LEU 73 + HZ3 TRP 72 OK 77 100 78 100 3.0-6.3 2.1/218=97, 1925/2.5=96...(20) HB3 ARG 44 + HZ3 TRP 72 OK 77 97 90 88 3.4-6.7 210/2.5=39, 195/4.3=38...(6) ?HB3 LEU 73 + HZ3 TRP 72 OK 29 40 95 76 4.4-6.2 1777/218=20, 195/4.3=17...(9) QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 8.0-10.4 QD2 LEU 62 - HZ3 TRP 372 far 0 100 0 - 8.2-13.1 Violated in 0 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 = 0.97: QD2 LEU 73 + HZ3 TRP 72 OK 97 100 98 100 3.0-4.7 207/2.4=65, 211/2.5=56...(18) Violated in 4 structures by 0.06 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 3.9-3.9 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 = 0.98: HB3 TRP 72 + HD1 TRP 72 OK 91 97 100 94 3.0-3.2 3.9=60, 3.0/50=50...(10) QB PRO 40 + HD1 TRP 72 OK 82 89 100 93 1.7-1.8 2.2/51=50, 2.2/221=44...(10) HA ARG 44 - HD1 TRP 72 far 0 83 0 - 4.8-6.4 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 4.09 A increased from 3.44 A): 1 out of 3 assignments used, quality = 0.72: HG2 PRO 40 + HD1 TRP 72 OK 72 76 100 95 3.7-4.1 1.8/222=69, 2.2/1567=58...(4) HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 6.2-8.0 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.36 A increased from 4.10 A): 1 out of 5 assignments used, quality = 0.98: HG3 PRO 40 + HD1 TRP 72 OK 98 99 100 98 4.1-4.4 1.8/221=84, 2.2/1567=66...(4) HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 9.3-10.5 QB PRO 75 - HD1 TRP 372 far 0 90 0 - 9.5-25.1 QB GLU 67 - HD1 TRP 372 far 0 89 0 - 9.6-24.8 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 9.7-10.2 Violated in 1 structures by 0.00 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 43 - HD1 TRP 72 far 0 95 0 - 4.1-4.6 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 8.0-10.8 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 8.1-11.0 HG2 LYS 80 - HD1 TRP 372 far 0 100 0 - 8.9-25.5 Violated in 20 structures by 0.73 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 5.11 A increased from 4.09 A): 1 out of 4 assignments used, quality = 0.97: ?HB3 LEU 73 + HD1 TRP 72 OK 97 100 100 97 4.0-5.1 259/2.6=94, 193/5.0=39 QG2 VAL 77 - HD1 TRP 72 far 0 87 0 - 6.2-7.4 QD2 LEU 86 - HD1 TRP 72 far 0 93 0 - 7.2-9.4 QG1 VAL 77 - HD1 TRP 72 far 0 100 0 - 8.0-9.3 Violated in 1 structures by 0.00 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 4.93 A increased from 3.94 A): 1 out of 2 assignments used, quality = 0.87: ?HB3 LEU 73 + HD1 TRP 72 OK 87 91 100 95 4.0-5.1 260/2.6=93, 194/5.0=35 QD1 LEU 86 - HD1 TRP 72 far 0 97 0 - 7.3-8.5 Violated in 3 structures by 0.02 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.66 A increased from 4.14 A): 3 out of 3 assignments used, quality = 0.91: HB3 ARG 44 + HD1 TRP 72 OK 82 97 85 99 3.4-6.4 4.0/54=50, ~256=44...(15) QD1 LEU 73 + HD1 TRP 72 OK 33 73 45 99 3.9-6.6 3.1/225=59, ~1791=43...(16) ?HB3 LEU 73 + HD1 TRP 72 OK 24 43 100 55 4.0-5.1 261/2.6=17, 283/5.8=15...(8) Violated in 0 structures by 0.00 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 - HD1 TRP 72 poor 20 99 20 - 4.5-5.9 Violated in 20 structures by 1.13 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 1.9-3.8 241/2.2=81, 2728/3485=59...(13) HD3 PRO 97 - QE TYR 352 far 0 96 0 - 4.9-9.6 HB2 PHE 50 - QE TYR 352 far 0 97 0 - 6.2-13.8 QD ARG 103 - QE TYR 52 far 0 100 0 - 7.2-10.9 QD ARG 124 - QE TYR 52 far 0 65 0 - 8.7-13.5 QD ARG 124 - QE TYR 352 far 0 65 0 - 9.0-17.6 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.99 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QE TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 QB TYR 52 - QE TYR 352 far 15 100 15 - 2.8-6.9 HB2 ASP 120 - QE TYR 352 far 0 71 0 - 4.7-13.1 HB2 ASP 120 - QE TYR 52 far 0 71 0 - 5.4-8.5 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 4.77 A increased from 3.81 A): 1 out of 7 assignments used, quality = 0.95: HB2 PRO 58 + QE TYR 52 OK 95 95 100 100 1.9-4.8 1.8/232=99, 2.3/231=97...(15) HG2 GLU 60 - QE TYR 52 far 10 100 10 - 2.0-8.4 HG2 GLU 60 - QE TYR 352 far 8 100 8 - 3.9-10.0 HB2 PRO 58 - QE TYR 352 far 7 95 8 - 5.2-11.0 QG GLN 105 - QE TYR 52 far 0 99 0 - 8.6-11.3 HB2 PRO 98 - QE TYR 352 far 0 99 0 - 9.1-16.6 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 1 out of 10 assignments used, quality = 0.56: HG2 PRO 58 + QE TYR 52 OK 56 89 65 98 2.7-5.6 2.3/232=57, 2.3/48=48...(14) HG2 PRO 97 - QE TYR 52 far 7 99 8 - 3.4-5.6 HG2 PRO 58 - QE TYR 352 far 4 89 5 - 3.2-11.5 QG GLU 54 - QE TYR 352 far 0 93 0 - 3.9-9.6 HB VAL 119 - QE TYR 52 far 0 99 0 - 3.9-5.3 QG GLU 54 - QE TYR 52 far 0 93 0 - 3.9-5.0 HG2 PRO 97 - QE TYR 352 far 0 99 0 - 4.8-11.1 HB2 GLN 64 - QE TYR 352 far 0 100 0 - 7.2-14.6 HB VAL 119 - QE TYR 352 far 0 99 0 - 8.0-12.1 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 9.1-12.7 Violated in 13 structures by 0.38 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 1 out of 13 assignments used, quality = 0.61: HB3 PRO 58 + QE TYR 52 OK 61 63 98 99 1.7-3.4 2.3/231=66, 2.3/46=55...(16) QB GLU 54 - QE TYR 52 poor 12 60 20 - 3.5-4.6 HB3 PRO 97 - QE TYR 352 far 5 96 5 - 3.6-10.9 HB3 PRO 97 - QE TYR 52 far 0 96 0 - 4.4-6.6 QB GLU 54 - QE TYR 352 far 0 60 0 - 4.5-9.2 HB3 PRO 58 - QE TYR 352 far 0 63 0 - 5.0-10.3 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 5.3-6.7 QB GLU 99 - QE TYR 52 far 0 100 0 - 6.3-7.5 QB GLU 99 - QE TYR 352 far 0 100 0 - 6.9-12.5 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 7.1-12.4 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 8.0-9.1 HG3 GLN 101 - QE TYR 352 far 0 99 0 - 9.3-14.8 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 9.7-15.0 Violated in 2 structures by 0.00 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 9 assignments used, quality = 0.00: QB ALA 61 - QE TYR 52 far 0 96 0 - 3.6-6.1 QB ALA 61 - QE TYR 352 far 0 96 0 - 4.0-9.2 HG LEU 122 - QE TYR 52 far 0 60 0 - 7.4-11.0 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 7.9-9.7 HB3 ARG 103 - QE TYR 52 far 0 97 0 - 8.3-11.0 HG LEU 118 - QE TYR 52 far 0 60 0 - 8.4-10.5 HB2 ARG 124 - QE TYR 52 far 0 99 0 - 9.6-13.0 HB2 ARG 124 - QE TYR 352 far 0 99 0 - 9.7-18.1 HB3 PRO 112 - QE TYR 52 far 0 100 0 - 10.0-12.2 Violated in 20 structures by 2.14 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.76 A increased from 4.23 A): 2 out of 5 assignments used, quality = 0.95: QB ALA 95 + QE TYR 52 OK 86 98 88 100 3.3-4.8 246/2.2=91, 1713/3.9=68...(9) HG12 ILE 100 + QE TYR 52 OK 68 68 100 100 2.6-4.8 2.1/3485=90, ~3486=51...(10) QB ALA 95 - QE TYR 352 far 7 98 8 - 4.8-7.7 HG12 ILE 100 - QE TYR 352 far 0 68 0 - 5.9-10.6 QG ARG 66 - QE TYR 352 far 0 96 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.25: QB ALA 55 + QE TYR 52 OK 25 100 30 84 4.4-6.0 4.5/2183=50...(4) QB ALA 55 - QE TYR 352 poor 8 100 25 33 3.6-8.0 2.1/47=12, 826/400=10...(5) QB ALA 115 - QE TYR 52 far 0 73 0 - 6.9-8.5 QB ALA 102 - QE TYR 52 far 0 89 0 - 8.3-9.4 QB ALA 115 - QE TYR 352 far 0 73 0 - 9.0-12.4 QB ALA 102 - QE TYR 352 far 0 89 0 - 9.1-14.1 Violated in 20 structures by 0.94 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 5.16 A increased from 4.13 A): 2 out of 2 assignments used, quality = 1.00: QG2 THR 56 + QE TYR 52 OK 100 100 100 100 1.4-5.3 248/2.2=84, 1769=70...(12) QG2 THR 56 + QE TYR 352 OK 25 100 53 48 2.8-7.0 1769=19, 827/400=18...(6) 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 15 assignments used, quality = 0.97: QD1 ILE 100 + QE TYR 52 OK 94 97 100 98 1.6-3.3 3485=61, 3472/240=42...(12) HB3 LEU 96 + QE TYR 52 OK 46 60 83 94 1.9-3.7 3.1/240=48, 249/2.2=39...(10) QG2 ILE 100 - QE TYR 52 far 10 98 10 - 3.8-5.2 QD1 ILE 100 - QE TYR 352 far 0 97 0 - 4.1-7.6 QQG VAL 104 - QE TYR 52 far 0 85 0 - 5.3-6.4 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 6.4-8.9 QG2 ILE 100 - QE TYR 352 far 0 98 0 - 6.6-10.1 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 6.7-10.3 HB3 LEU 96 - QE TYR 352 far 0 60 0 - 7.2-9.8 QQG VAL 104 - QE TYR 352 far 0 85 0 - 8.7-10.7 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 8.7-10.3 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 9.1-10.8 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 9.3-13.7 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 9.5-15.2 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.71 A increased from 3.49 A): 1 out of 5 assignments used, quality = 0.98: QG2 VAL 119 + QE TYR 52 OK 98 98 100 100 2.4-4.1 8189=96, 1753/240=50...(12) QG2 VAL 119 - QE TYR 352 far 0 98 0 - 5.3-8.9 QD2 LEU 68 - QE TYR 352 far 0 99 0 - 8.9-16.2 HG LEU 65 - QE TYR 52 far 0 100 0 - 9.6-12.1 HG LEU 65 - QE TYR 352 far 0 100 0 - 9.6-15.8 Violated in 1 structures by 0.02 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QE TYR 52 OK 100 100 100 100 3.4-4.4 2.1/240=92, 251/2.2=73...(14) QD1 LEU 96 - QE TYR 352 far 0 100 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE TYR 52 OK 100 100 100 100 1.3-2.1 252/2.2=73, 3346=62...(21) QD2 LEU 96 - QE TYR 352 far 0 100 0 - 5.1-6.7 Violated in 0 structures by 0.00 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 7 assignments used, quality = 0.30: HD3 PRO 97 + QD TYR 52 OK 30 99 30 100 3.5-4.9 1.8/40=55, 228/2.2=55...(13) HD3 PRO 97 - QD TYR 352 far 0 99 0 - 6.4-9.2 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 7.2-8.8 QD ARG 124 - QD TYR 352 far 0 81 0 - 7.6-17.5 HB2 PHE 50 - QD TYR 352 far 0 89 0 - 8.2-13.9 QD ARG 103 - QD TYR 52 far 0 100 0 - 8.9-12.0 QD ARG 103 - QD TYR 352 far 0 100 0 - 9.3-15.7 Violated in 19 structures by 0.81 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.3 2.1=100 QB TYR 52 - QD TYR 352 far 0 100 0 - 3.7-7.2 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 5.6-11.7 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 6.4-10.0 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 0 out of 11 assignments used, quality = 0.00: HG2 PRO 58 - QD TYR 352 far 6 76 8 - 2.8-10.1 HG2 PRO 58 - QD TYR 52 far 4 76 5 - 3.8-7.4 QG GLU 54 - QD TYR 52 far 0 83 0 - 4.2-6.0 QG GLU 54 - QD TYR 352 far 0 83 0 - 5.0-8.4 HG2 PRO 97 - QD TYR 52 far 0 100 0 - 5.3-6.7 HB VAL 119 - QD TYR 52 far 0 93 0 - 5.6-6.8 HG2 PRO 97 - QD TYR 352 far 0 100 0 - 6.7-10.9 HB VAL 119 - QD TYR 352 far 0 93 0 - 6.9-11.4 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 7.5-10.7 HB2 GLN 64 - QD TYR 352 far 0 100 0 - 8.3-14.8 QG GLU 125 - QD TYR 352 far 0 83 0 - 8.3-16.8 Violated in 19 structures by 0.66 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 11 assignments used, quality = 0.28: QB ALA 61 + QD TYR 52 OK 28 96 43 69 2.3-4.4 1665=24, 1605/42=23...(7) QB ALA 61 - QD TYR 352 far 0 96 0 - 4.2-9.1 HB2 LEU 93 - QD TYR 52 far 0 71 0 - 7.4-9.0 HB2 ARG 124 - QD TYR 352 far 0 99 0 - 7.9-17.7 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 8.6-11.0 HG LEU 122 - QD TYR 52 far 0 60 0 - 9.2-12.6 HB3 GLU 113 - QD TYR 52 far 0 95 0 - 9.3-14.0 HG LEU 122 - QD TYR 352 far 0 60 0 - 9.3-15.2 HG LEU 118 - QD TYR 52 far 0 60 0 - 9.3-11.3 HB3 PRO 112 - QD TYR 352 far 0 100 0 - 9.7-14.4 HB3 ARG 103 - QD TYR 52 far 0 97 0 - 9.8-12.3 Violated in 19 structures by 0.80 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 4.23 A increased from 3.56 A): 1 out of 12 assignments used, quality = 0.78: HB3 PRO 58 + QD TYR 52 OK 78 89 88 100 2.0-5.2 2.3/42=77, ~231=54...(15) HG3 PRO 97 - QD TYR 52 far 10 99 10 - 4.1-6.3 QB GLN 59 - QD TYR 352 lone 7 87 55 14 2.2-9.7 2153/40=7, 2213/870=6 HB3 PRO 58 - QD TYR 352 far 7 89 8 - 3.4-9.3 HG3 PRO 97 - QD TYR 352 far 0 99 0 - 5.2-10.3 QB GLN 59 - QD TYR 52 far 0 87 0 - 5.5-8.1 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 7.9-10.9 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 8.7-13.5 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 8.9-11.8 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 9.4-10.5 HG3 PRO 98 - QD TYR 352 far 0 97 0 - 9.7-16.2 QB GLU 67 - QD TYR 352 far 0 57 0 - 9.7-16.2 Violated in 2 structures by 0.06 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.93: QB ALA 95 + QD TYR 52 OK 93 100 95 98 1.2-3.0 1713/2.1=70, 3311/252=45...(11) QB ALA 95 - QD TYR 352 far 0 100 0 - 4.5-7.6 QG ARG 66 - QD TYR 352 far 0 87 0 - 9.6-15.2 QG ARG 48 - QD TYR 52 far 0 98 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 - QD TYR 52 poor 18 90 20 - 4.6-6.5 QB ALA 55 - QD TYR 352 far 0 90 0 - 5.4-7.5 QB ALA 102 - QD TYR 52 far 0 100 0 - 9.2-9.8 HB3 LEU 118 - QD TYR 52 far 0 89 0 - 9.9-11.6 Violated in 20 structures by 0.73 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 56 + QD TYR 52 OK 97 100 98 100 1.2-3.5 1768/244=77...(13) QG2 THR 56 - QD TYR 352 poor 5 100 23 22 1.5-7.6 1769/2.2=11, 1764/40=5...(4) HB3 LEU 62 - QD TYR 352 far 0 68 0 - 7.9-13.1 HB3 LEU 62 - QD TYR 52 far 0 68 0 - 7.9-10.4 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 9.0-10.9 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 13 assignments used, quality = 0.49: HB3 LEU 96 + QD TYR 52 OK 36 78 48 97 2.9-4.7 3.1/252=54, 3.1/251=36...(12) QD1 ILE 100 + QD TYR 52 OK 20 87 25 94 2.9-5.0 3485/2.2=47, 3472/252=43...(9) QD1 ILE 100 - QD TYR 352 far 0 87 0 - 4.8-6.9 QG2 ILE 100 - QD TYR 52 far 0 100 0 - 5.6-6.9 QQG VAL 104 - QD TYR 52 far 0 68 0 - 5.7-6.7 QG2 ILE 100 - QD TYR 352 far 0 100 0 - 6.3-9.3 HB3 LEU 96 - QD TYR 352 far 0 78 0 - 7.3-9.4 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 7.6-10.5 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 8.1-9.6 QQG VAL 104 - QD TYR 352 far 0 68 0 - 8.5-10.6 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 8.8-11.0 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 8.9-12.9 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 9.2-13.0 Violated in 17 structures by 0.28 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 119 - QD TYR 52 far 7 98 8 - 3.8-5.3 QG2 VAL 119 - QD TYR 352 far 0 98 0 - 4.5-8.0 HG LEU 65 - QD TYR 52 far 0 100 0 - 7.9-10.5 HG LEU 65 - QD TYR 352 far 0 100 0 - 9.5-15.5 Violated in 20 structures by 0.67 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.59 A increased from 4.32 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 96 + QD TYR 52 OK 90 100 90 100 3.1-4.6 2.1/252=96, 239/2.2=74...(11) QD1 LEU 96 - QD TYR 352 far 0 100 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 96 + QD TYR 52 OK 93 100 95 99 1.2-3.5 240/2.2=57, 2.1/251=37...(15) QD2 LEU 96 - QD TYR 352 far 0 100 0 - 5.0-6.7 Violated in 1 structures by 0.01 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 2 assignments used, quality = 0.00: HA ASP 120 - HE1 HIS 351 far 0 60 0 - 7.3-18.5 HA CYS 49 - HE1 HIS 51 far 0 100 0 - 8.9-11.1 Violated in 20 structures by 4.51 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 8 assignments used, quality = 0.00: HD3 PRO 98 - HE1 HIS 51 far 8 63 13 - 4.7-8.3 HA GLU 54 - HE1 HIS 51 far 4 73 5 - 5.2-8.5 HD2 PRO 97 - HE1 HIS 51 lone 0 97 38 1 3.7-8.0 HA3 GLY 94 - HE1 HIS 51 far 0 85 0 - 8.0-10.1 HD3 PRO 58 - HE1 HIS 351 far 0 99 0 - 8.7-13.7 HA GLU 54 - HE1 HIS 351 far 0 73 0 - 9.4-12.7 HA LEU 62 - HE1 HIS 351 far 0 68 0 - 9.5-20.2 HA LEU 62 - HE1 HIS 51 far 0 68 0 - 10.0-15.5 Violated in 8 structures by 0.25 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 1 assignment used, quality = 0.00: HB2 CYS 49 - HE1 HIS 51 far 0 95 0 - 9.4-12.8 Violated in 20 structures by 7.25 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.84 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.66: HB3 HIS 51 + HE1 HIS 51 OK 66 81 100 82 4.7-5.1 5.3=75, 784/7.5=25 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 7.9-12.7 HB3 HIS 51 - HE1 HIS 351 far 0 81 0 - 9.7-20.6 Violated in 3 structures by 0.04 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 7 assignments used, quality = 0.86: QG GLU 53 + HE1 HIS 51 OK 86 90 100 95 1.9-4.0 2.5/260=52, 3.4/64=46...(6) QG GLU 53 - HE1 HIS 351 far 0 90 0 - 4.5-15.3 HB3 GLN 64 - HE1 HIS 351 far 0 63 0 - 5.2-23.5 HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 7.0-10.2 HB3 GLN 64 - HE1 HIS 51 far 0 63 0 - 8.4-14.6 HB2 LEU 68 - HE1 HIS 351 far 0 99 0 - 9.9-28.1 HG3 PRO 58 - HE1 HIS 351 far 0 65 0 - 9.9-15.9 Violated in 6 structures by 0.02 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 5.26 A increased from 4.21 A): 1 out of 8 assignments used, quality = 0.78: HB2 GLU 53 + HE1 HIS 51 OK 78 78 100 100 3.6-5.3 1.8/260=95, 2.5/258=95...(4) QB GLU 54 - HE1 HIS 51 far 14 78 18 - 5.1-7.5 HB3 GLU 60 - HE1 HIS 351 far 10 98 10 - 3.3-17.1 QB ARG 123 - HE1 HIS 351 far 0 78 0 - 6.4-17.6 HB2 GLU 53 - HE1 HIS 351 far 0 78 0 - 6.5-15.8 HB3 GLU 60 - HE1 HIS 51 far 0 98 0 - 7.1-12.9 HB3 PRO 98 - HE1 HIS 51 far 0 99 0 - 7.6-10.6 QB GLU 54 - HE1 HIS 351 far 0 78 0 - 7.8-12.9 Violated in 1 structures by 0.01 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.97: HB3 GLU 53 + HE1 HIS 51 OK 97 99 100 98 2.5-4.7 2.5/258=80, 3.0/64=65...(4) HB3 GLU 53 - HE1 HIS 351 far 0 99 0 - 7.6-17.3 HB3 ARG 124 - HE1 HIS 351 far 0 90 0 - 7.8-23.7 Violated in 1 structures by 0.01 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.69 A increased from 4.41 A): 1 out of 3 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.5 4.4=100 HB2 PHE 50 - QE PHE 350 far 0 63 0 - 6.4-15.5 HB2 PHE 47 - QE PHE 50 far 0 93 0 - 7.0-9.5 Violated in 0 structures by 0.00 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.84: QB TYR 52 + QE PHE 50 OK 84 87 100 97 1.9-3.7 2.5/2071=64, 2065=42...(8) QB TYR 52 - QE PHE 350 far 0 87 0 - 5.5-9.9 Violated in 0 structures by 0.00 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.48 A increased from 4.22 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.5 4.4=100 HB3 PHE 50 - QE PHE 350 far 0 100 0 - 8.0-16.6 HB2 CYS 69 - QE PHE 50 far 0 89 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 4.34 A increased from 3.86 A): 1 out of 12 assignments used, quality = 0.88: HB2 GLN 64 + QE PHE 50 OK 88 99 93 96 2.3-4.5 275/2.2=76, ~276=48...(5) HG2 PRO 58 - QE PHE 350 far 2 60 3 - 4.7-9.5 QG GLU 125 - QE PHE 350 far 0 93 0 - 5.5-20.8 HB VAL 119 - QE PHE 350 far 0 83 0 - 6.2-12.8 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 6.8-9.9 QG GLU 54 - QE PHE 350 far 0 68 0 - 7.4-12.8 HG3 GLU 114 - QE PHE 350 far 0 83 0 - 8.0-16.3 QG GLU 54 - QE PHE 50 far 0 68 0 - 8.1-11.1 HB2 GLN 64 - QE PHE 350 far 0 99 0 - 8.1-16.6 HB2 LEU 89 - QE PHE 50 far 0 73 0 - 9.0-12.2 HB VAL 119 - QE PHE 50 far 0 83 0 - 9.0-11.9 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 9.4-12.0 Violated in 1 structures by 0.01 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 4.51 A increased from 3.80 A): 2 out of 11 assignments used, quality = 0.95: HB3 GLN 64 + QE PHE 50 OK 89 98 93 98 2.7-4.5 1.8/264=82, 276/2.2=62...(5) HB2 GLU 60 + QE PHE 50 OK 52 73 83 86 2.5-6.7 1607/266=70, 3.0/8131=53 HB2 GLU 60 - QE PHE 350 far 11 73 15 - 1.8-11.1 QG GLU 53 - QE PHE 50 far 7 100 8 - 4.0-6.5 QG GLU 53 - QE PHE 350 far 0 100 0 - 5.6-13.4 HB2 LEU 68 - QE PHE 50 far 0 95 0 - 6.3-9.0 QB GLU 67 - QE PHE 50 far 0 63 0 - 6.4-9.1 HB2 LEU 118 - QE PHE 350 far 0 60 0 - 7.4-15.3 QG GLU 90 - QE PHE 50 far 0 97 0 - 8.5-12.5 QB GLU 67 - QE PHE 350 far 0 63 0 - 8.7-16.4 HB3 GLN 64 - QE PHE 350 far 0 98 0 - 8.9-17.4 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 11 assignments used, quality = 0.93: QB ALA 61 + QE PHE 50 OK 93 96 100 97 1.5-3.2 2.1/71=57, 1667=56...(9) QB ALA 61 - QE PHE 350 far 0 96 0 - 4.8-10.0 HB3 GLU 113 - QE PHE 350 far 0 95 0 - 5.2-12.9 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 5.3-9.9 HB3 GLU 113 - QE PHE 50 far 0 95 0 - 6.3-15.0 HG LEU 118 - QE PHE 350 far 0 60 0 - 6.6-14.6 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 6.6-12.6 HB2 ARG 124 - QE PHE 350 far 0 99 0 - 7.3-20.6 QB ARG 46 - QE PHE 50 far 0 85 0 - 7.4-9.2 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 7.5-10.1 HG LEU 122 - QE PHE 350 far 0 60 0 - 8.5-18.0 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 7 assignments used, quality = 1.00: QB ALA 95 + QE PHE 50 OK 100 100 100 100 1.6-3.4 1723=89, 278/2.2=74...(11) QB ALA 95 - QE PHE 350 far 0 100 0 - 4.9-9.1 QG ARG 66 - QE PHE 350 far 0 71 0 - 6.2-14.2 QG ARG 66 - QE PHE 50 far 0 71 0 - 6.7-9.2 QG ARG 48 - QE PHE 50 far 0 100 0 - 7.1-9.7 QG ARG 48 - QE PHE 350 far 0 100 0 - 8.6-17.6 QB ALA 43 - QE PHE 50 far 0 99 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - QE PHE 350 far 0 98 0 - 5.9-11.9 QB ALA 55 - QE PHE 50 far 0 98 0 - 7.7-10.0 HB3 LEU 118 - QE PHE 350 far 0 73 0 - 7.9-16.2 Violated in 20 structures by 3.77 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.22: QD1 LEU 68 + QE PHE 50 OK 22 100 25 89 4.0-5.2 279/2.2=69, 2009/4.4=34...(5) QD1 LEU 68 - QE PHE 350 far 0 100 0 - 9.6-15.5 Violated in 20 structures by 0.74 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 65 - QE PHE 50 poor 20 100 20 - 3.2-7.2 QG2 VAL 119 - QE PHE 350 far 0 98 0 - 4.8-9.6 QD2 LEU 68 - QE PHE 50 far 0 99 0 - 4.9-7.2 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 6.9-9.7 HG LEU 65 - QE PHE 350 far 0 100 0 - 7.0-15.2 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 9.2-12.3 Violated in 18 structures by 0.66 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.32: QD1 LEU 65 + QE PHE 50 OK 32 100 33 100 1.9-5.4 2.1/272=62, 284/2.2=59...(10) QD1 LEU 65 - QE PHE 350 far 0 100 0 - 5.3-11.0 QD2 LEU 89 - QE PHE 50 far 0 85 0 - 6.7-10.8 QD1 LEU 87 - QE PHE 50 far 0 89 0 - 7.7-12.1 QD2 LEU 45 - QE PHE 350 far 0 65 0 - 8.7-21.2 QD2 LEU 89 - QE PHE 350 far 0 85 0 - 9.0-13.0 QD2 LEU 45 - QE PHE 50 far 0 65 0 - 9.7-12.2 Violated in 19 structures by 0.81 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.37 A increased from 4.12 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 1.7-4.6 281/2.2=92, 2.1/271=82...(14) QD2 LEU 65 - QE PHE 350 far 0 100 0 - 6.5-12.7 Violated in 1 structures by 0.01 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.7 2.4=100 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 5.3-7.8 QD ARG 46 - QD PHE 50 far 0 68 0 - 5.9-9.6 HB2 PHE 50 - QD PHE 350 far 0 81 0 - 7.8-16.9 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 3 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.7 2.4=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 9.1-11.0 HB3 PHE 50 - QD PHE 350 far 0 89 0 - 9.3-17.8 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 14 assignments used, quality = 0.88: HB2 GLN 64 + QD PHE 50 OK 88 100 95 93 1.9-4.8 264/2.2=64, 1.8/276=62...(5) HG2 PRO 58 - QD PHE 350 far 2 76 3 - 4.3-10.9 QG GLU 125 - QD PHE 350 far 0 83 0 - 6.6-21.9 QG GLU 54 - QD PHE 350 far 0 83 0 - 7.2-13.9 HB2 GLN 64 - QD PHE 350 far 0 100 0 - 7.3-17.7 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 8.1-9.1 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 8.2-11.9 HB VAL 119 - QD PHE 350 far 0 93 0 - 8.3-13.8 HB2 LEU 89 - QD PHE 350 far 0 87 0 - 9.0-16.2 HG3 GLU 114 - QD PHE 350 far 0 93 0 - 9.1-16.7 HB VAL 119 - QD PHE 50 far 0 93 0 - 9.7-11.8 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.8-12.2 HG3 GLU 85 - QD PHE 350 far 0 71 0 - 9.9-17.1 HB2 LEU 89 - QD PHE 50 far 0 87 0 - 9.9-11.4 Violated in 1 structures by 0.04 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 4.63 A increased from 3.90 A): 1 out of 16 assignments used, quality = 0.96: HB3 GLN 64 + QD PHE 50 OK 96 100 98 99 2.7-4.8 1.8/275=90, ~264=58...(6) QB GLN 59 - QD PHE 350 poor 16 65 25 - 2.8-7.1 HB2 GLU 60 - QD PHE 350 far 10 97 10 - 4.0-12.2 HB2 GLU 60 - QD PHE 50 far 7 97 8 - 4.9-8.3 QG GLU 53 - QD PHE 50 far 5 90 5 - 5.1-7.5 HB2 LEU 68 - QD PHE 50 far 2 68 3 - 4.8-7.6 QB GLU 67 - QD PHE 50 far 0 92 0 - 6.6-8.9 QB GLU 67 - QD PHE 350 far 0 92 0 - 6.9-16.9 HB3 GLN 64 - QD PHE 350 far 0 100 0 - 7.1-18.1 QG GLU 53 - QD PHE 350 far 0 90 0 - 7.4-14.6 QB GLN 59 - QD PHE 50 far 0 65 0 - 7.5-10.7 QG GLU 90 - QD PHE 50 far 0 100 0 - 8.6-11.1 QB GLU 114 - QD PHE 350 far 0 76 0 - 8.9-14.4 HB2 LEU 118 - QD PHE 350 far 0 90 0 - 9.5-15.9 QB GLN 71 - QD PHE 50 far 0 100 0 - 9.6-11.1 HB2 LEU 68 - QD PHE 350 far 0 68 0 - 9.7-21.0 Violated in 3 structures by 0.01 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 10 assignments used, quality = 0.92: QB ALA 61 + QD PHE 50 OK 92 96 98 99 1.7-3.6 266/2.2=76, 1666=40...(12) QB ALA 61 - QD PHE 350 far 0 96 0 - 4.9-11.1 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 5.0-13.5 QB ARG 46 - QD PHE 50 far 0 85 0 - 5.8-7.5 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 6.0-9.4 HB3 GLU 113 - QD PHE 350 far 0 95 0 - 6.4-13.2 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 7.1-9.1 HB3 GLU 113 - QD PHE 50 far 0 95 0 - 7.4-14.9 HB2 ARG 124 - QD PHE 350 far 0 99 0 - 7.7-21.9 HG LEU 118 - QD PHE 350 far 0 60 0 - 8.5-15.1 Violated in 0 structures by 0.00 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.58 A increased from 3.01 A): 1 out of 7 assignments used, quality = 0.94: QB ALA 95 + QD PHE 50 OK 94 97 98 99 1.7-3.9 1722=60, 267/2.2=59...(13) QG ARG 46 - QD PHE 50 far 0 71 0 - 5.8-8.6 QG ARG 48 - QD PHE 50 far 0 100 0 - 5.8-7.8 QB ALA 95 - QD PHE 350 far 0 97 0 - 5.8-10.5 QB ALA 43 - QD PHE 50 far 0 95 0 - 7.7-9.4 QG ARG 48 - QD PHE 350 far 0 100 0 - 9.0-19.3 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.8-12.6 Violated in 1 structures by 0.02 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.95 A increased from 3.16 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 68 + QD PHE 50 OK 99 100 100 99 2.9-4.1 2510=88, 269/2.2=69...(7) QD1 LEU 68 - QD PHE 350 far 0 100 0 - 8.2-16.3 Violated in 2 structures by 0.01 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 65 + QD PHE 50 OK 99 100 100 100 1.5-3.5 2403=65, 2370/2.4=49...(15) QD2 LEU 65 - QD PHE 350 far 0 100 0 - 5.4-13.7 HG2 ARG 44 - QD PHE 50 far 0 100 0 - 9.7-13.5 Violated in 1 structures by 0.01 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 65 - QD PHE 50 poor 20 100 20 - 2.3-5.7 QD2 LEU 68 - QD PHE 50 far 2 99 3 - 4.1-6.1 HG LEU 65 - QD PHE 350 far 0 100 0 - 5.6-16.5 QG2 VAL 119 - QD PHE 350 far 0 98 0 - 5.7-10.6 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 8.3-9.9 QD2 LEU 87 - QD PHE 50 far 0 68 0 - 8.3-11.0 QD2 LEU 68 - QD PHE 350 far 0 99 0 - 9.4-18.2 Violated in 20 structures by 0.78 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 4.46 A increased from 3.56 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.6-4.3 2.1/281=95, 271/2.2=82...(14) QD1 LEU 65 - QD PHE 350 far 5 100 5 - 4.9-12.1 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 7.7-10.0 QD1 LEU 87 - QD PHE 50 far 0 89 0 - 7.9-10.6 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.0-10.4 QD2 LEU 45 - QD PHE 350 far 0 65 0 - 9.0-22.4 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 9.1-13.5 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 5.50 A increased from 4.80 A): 1 out of 7 assignments used, quality = 0.96: HA CYS 69 + HZ PHE 47 OK 96 98 98 100 4.6-5.5 3.0/86=74, ~311=65...(11) HD2 ARG 66 - HZ PHE 347 far 7 87 8 - 4.5-15.8 HB2 PHE 92 - HZ PHE 47 far 0 100 0 - 6.4-7.7 HB2 CYS 49 - HZ PHE 347 far 0 68 0 - 6.9-28.5 HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 7.7-10.9 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 9.7-11.0 HE2 LYS 80 - HZ PHE 47 far 0 68 0 - 9.9-15.6 Violated in 1 structures by 0.00 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - HZ PHE 347 far 0 100 0 - 5.8-16.2 HG2 PRO 112 - HZ PHE 47 far 0 100 0 - 5.8-8.4 Violated in 20 structures by 3.31 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.97: QB GLN 91 + HZ PHE 47 OK 85 93 100 91 1.8-2.9 2.5/295=44, 3.1/85=40...(9) HB3 LEU 87 + HZ PHE 47 OK 82 98 90 93 2.1-4.3 1.8/290=40, 3.0/3099=36...(8) Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.93: HB2 LEU 87 + HZ PHE 47 OK 87 92 98 97 1.7-2.7 1.8/3103=47, 3.0/3099=46...(10) HB VAL 88 + HZ PHE 47 OK 49 85 58 100 3.5-5.1 2.1/293=77, 2.1/294=72...(10) HB VAL 88 - HZ PHE 347 far 0 85 0 - 9.2-19.0 Violated in 0 structures by 0.00 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.69 A increased from 4.17 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HZ PHE 47 OK 100 100 100 100 3.3-4.8 2405/2.2=91, 2404/3.8=70...(16) HG2 ARG 44 - HZ PHE 47 far 0 100 0 - 6.8-9.9 Violated in 2 structures by 0.03 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 8 assignments used, quality = 0.92: QD1 LEU 65 + HZ PHE 47 OK 76 98 78 100 3.2-5.3 2397/2.2=68, 2.1/291=56...(15) QD1 LEU 87 + HZ PHE 47 OK 68 76 93 97 2.1-4.4 2.1/3099=53, 3.1/3103=39...(13) QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 5.7-7.0 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 6.2-7.7 HG LEU 73 - HZ PHE 47 far 0 60 0 - 6.6-9.1 QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 8.8-18.3 QD1 LEU 65 - HZ PHE 347 far 0 98 0 - 9.1-15.3 Violated in 0 structures by 0.00 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.30: QG1 VAL 88 + HZ PHE 47 OK 30 76 40 100 3.5-5.0 2.1/294=64, 8203=62...(13) QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 6.5-8.3 QG1 VAL 88 - HZ PHE 347 far 0 76 0 - 6.9-14.1 QD1 LEU 118 - HZ PHE 47 far 0 100 0 - 9.8-11.9 Violated in 20 structures by 0.82 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.96 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.92: QG2 VAL 88 + HZ PHE 47 OK 92 92 100 100 2.2-4.2 2.1/293=75, 3.2/88=66...(12) QG2 VAL 88 - HZ PHE 347 far 0 92 0 - 7.2-15.7 Violated in 1 structures by 0.01 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.50 A increased from 4.24 A): 1 out of 5 assignments used, quality = 0.59: HG3 GLN 91 + HZ PHE 47 OK 59 63 100 94 3.2-4.4 8294/291=51, 2.5/288=44...(6) HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 6.0-7.3 HB3 LEU 62 - HZ PHE 347 far 0 99 0 - 6.6-15.5 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 4.52 A increased from 3.81 A): 2 out of 9 assignments used, quality = 0.99: HG LEU 87 + HZ PHE 47 OK 99 99 100 100 3.7-4.4 3099=86, 2.1/8274=52...(10) QB ARG 48 + HZ PHE 47 OK 45 85 65 82 4.4-6.0 1994/2.2=47, 4.0/1346=37...(4) HG3 PRO 112 - HZ PHE 47 far 4 83 5 - 4.9-10.1 HG LEU 86 - HZ PHE 47 far 0 100 0 - 5.6-8.4 HG3 PRO 112 - HZ PHE 347 far 0 83 0 - 5.6-15.4 HG LEU 84 - HZ PHE 47 far 0 89 0 - 5.8-9.7 QB ARG 48 - HZ PHE 347 far 0 85 0 - 8.4-24.1 QE MET 83 - HZ PHE 47 far 0 63 0 - 8.4-9.5 HG LEU 84 - HZ PHE 347 far 0 89 0 - 9.1-20.9 Violated in 0 structures by 0.00 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.99: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.4 2.4=100 QD ARG 46 - QD PHE 47 far 0 68 0 - 4.5-7.1 HB2 PHE 50 - QD PHE 47 far 0 81 0 - 4.7-7.3 HB2 PHE 50 - QD PHE 347 far 0 81 0 - 9.5-20.5 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 4 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.6 2.4=100 HD3 ARG 66 - QD PHE 347 far 7 97 8 - 2.1-17.9 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 7.2-9.2 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 7.2-8.3 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 2 assignments used, quality = 0.00: QB TYR 52 - QD PHE 47 far 0 93 0 - 9.6-10.6 HB2 ASP 120 - QD PHE 347 far 0 99 0 - 9.8-20.0 Violated in 20 structures by 5.62 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - QD PHE 47 far 0 100 0 - 6.7-9.3 HG2 PRO 112 - QD PHE 347 far 0 100 0 - 6.8-14.8 Violated in 20 structures by 4.31 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.99: HB2 LEU 68 + QD PHE 47 OK 99 99 100 99 1.5-3.3 3.1/306=55, 1.8/2523=49...(13) QG GLU 90 - QD PHE 47 far 0 60 0 - 5.0-9.0 HB3 GLN 64 - QD PHE 47 far 0 63 0 - 5.2-6.6 QB GLN 71 - QD PHE 47 far 0 63 0 - 5.6-7.4 HB3 GLN 64 - QD PHE 347 far 0 63 0 - 8.4-20.7 QG GLU 90 - QD PHE 347 far 0 60 0 - 8.4-20.2 QB GLN 71 - QD PHE 347 far 0 63 0 - 8.7-22.7 HG3 MET 83 - QD PHE 47 far 0 85 0 - 9.2-10.9 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.2-11.0 HB2 LEU 68 - QD PHE 347 far 0 99 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.51 A increased from 4.24 A): 1 out of 7 assignments used, quality = 0.97: HB3 LEU 65 + QD PHE 47 OK 97 97 100 100 2.5-4.7 315/2.2=84, 3.1/2404=75...(18) HB3 LEU 62 - QD PHE 347 far 0 71 0 - 7.4-13.6 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 7.6-9.7 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 8.3-9.9 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 8.8-9.7 HB3 LEU 65 - QD PHE 347 far 0 97 0 - 9.3-17.2 Violated in 2 structures by 0.01 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.76 A increased from 3.54 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 2.4-4.0 2404=98, 2405/2.2=68...(18) HG2 ARG 44 - QD PHE 47 poor 14 100 38 39 3.7-6.3 3.0/1837=30, ~3237=6...(4) QD2 LEU 65 - QD PHE 347 far 0 100 0 - 9.0-16.0 Violated in 3 structures by 0.03 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 1 out of 10 assignments used, quality = 0.25: QD1 LEU 65 + QD PHE 47 OK 25 100 25 100 4.3-5.2 2.1/2404=76, 2397/2.2=67...(17) QD1 LEU 87 - QD PHE 47 poor 17 89 28 72 4.0-5.5 8274/3.8=32, 318/2.2=27...(8) QD2 LEU 45 - QD PHE 47 far 0 65 0 - 5.0-6.4 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 5.6-7.2 QD1 LEU 84 - QD PHE 347 far 0 89 0 - 7.2-17.5 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 8.1-9.4 QD2 LEU 45 - QD PHE 347 far 0 65 0 - 8.2-24.5 QD1 LEU 65 - QD PHE 347 far 0 100 0 - 9.0-14.3 QD1 LEU 87 - QD PHE 347 far 0 89 0 - 9.1-18.8 Violated in 20 structures by 0.84 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 4.46 A increased from 3.76 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 68 + QD PHE 47 OK 100 100 100 100 3.9-4.5 2530=95, 2.1/306=88...(16) HG LEU 65 + QD PHE 47 OK 69 98 70 100 3.2-5.4 2.1/2404=87, 3.0/302=63...(14) QD2 LEU 68 - QD PHE 347 far 0 100 0 - 8.6-20.2 HG LEU 65 - QD PHE 347 far 0 98 0 - 9.8-18.4 Violated in 0 structures by 0.00 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 1.8-3.3 3.1/301=55, 2.1/2530=51...(17) QD1 LEU 68 - QD PHE 347 far 0 78 0 - 8.8-18.6 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 6 assignments used, quality = 0.00: QG ARG 66 - QD PHE 347 far 7 93 8 - 3.7-14.7 QB ALA 63 - QD PHE 347 far 0 63 0 - 5.6-13.7 QG ARG 66 - QD PHE 47 far 0 93 0 - 5.9-6.9 QB ALA 63 - QD PHE 47 far 0 63 0 - 6.9-8.3 QG ARG 74 - QD PHE 47 far 0 98 0 - 8.5-9.6 Violated in 19 structures by 1.54 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.72 A increased from 4.44 A): 1 out of 8 assignments used, quality = 0.83: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.4=100 HD3 ARG 66 - QE PHE 347 far 9 89 10 - 1.9-16.0 HB2 CYS 49 - QE PHE 347 far 0 68 0 - 5.5-25.4 HB3 PHE 92 - QE PHE 47 far 0 100 0 - 5.8-7.2 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 7.0-8.9 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.7-9.1 HE2 LYS 80 - QE PHE 347 far 0 68 0 - 8.3-22.1 HE2 LYS 80 - QE PHE 47 far 0 68 0 - 9.1-13.8 Violated in 0 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.93: HB2 PHE 47 + QE PHE 47 OK 93 93 100 100 4.4-4.4 4.4=98, ~101=45...(7) HB2 PHE 50 - QE PHE 47 far 0 63 0 - 5.6-8.6 HB2 PHE 50 - QE PHE 347 far 0 63 0 - 9.1-19.5 Violated in 2 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 - 9.6-10.6 Violated in 20 structures by 5.53 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.92: HB3 CYS 69 + QE PHE 47 OK 92 93 100 98 1.9-3.2 1.8/312=59, 986/91=46...(12) HG2 PRO 112 - QE PHE 47 far 0 93 0 - 5.1-7.3 HG2 PRO 112 - QE PHE 347 far 0 93 0 - 5.5-14.0 HG2 GLN 59 - QE PHE 347 far 0 83 0 - 8.3-12.2 HB3 CYS 69 - QE PHE 347 far 0 93 0 - 9.3-19.7 Violated in 0 structures by 0.00 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.54 A increased from 4.04 A): 1 out of 4 assignments used, quality = 1.00: HB2 CYS 69 + QE PHE 47 OK 100 100 100 100 2.6-4.3 1.8/311=91, 2547/2.2=58...(11) HD3 ARG 44 - QE PHE 47 far 5 98 5 - 4.8-6.3 HB3 PHE 50 - QE PHE 47 far 0 92 0 - 5.6-7.1 HG2 MET 83 - QE PHE 47 far 0 100 0 - 9.5-10.7 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 10 assignments used, quality = 0.00: HB3 GLU 113 - QE PHE 347 far 0 99 0 - 4.9-13.5 QB ALA 61 - QE PHE 47 far 0 87 0 - 5.4-7.9 HB3 PRO 112 - QE PHE 47 far 0 100 0 - 6.1-7.1 QB ARG 46 - QE PHE 47 far 0 95 0 - 7.0-7.7 HB3 PRO 112 - QE PHE 347 far 0 100 0 - 7.2-14.2 HB3 GLU 81 - QE PHE 347 far 0 63 0 - 7.3-19.1 HB2 LEU 93 - QE PHE 47 far 0 85 0 - 7.5-9.2 HB3 GLU 113 - QE PHE 47 far 0 99 0 - 8.8-13.4 QB ARG 46 - QE PHE 347 far 0 95 0 - 9.3-23.0 QB ALA 61 - QE PHE 347 far 0 87 0 - 9.6-14.1 Violated in 20 structures by 1.48 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: QB GLN 91 + QE PHE 47 OK 97 100 100 97 1.9-3.0 3217/2405=34, 288/2.2=33...(11) HB3 LEU 87 + QE PHE 47 OK 93 100 100 93 2.2-4.0 3103/2.2=43, ~3105=35...(9) HB3 MET 83 - QE PHE 47 far 0 78 0 - 7.5-10.2 QB GLN 91 - QE PHE 347 far 0 100 0 - 8.6-17.6 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 7 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.6-3.1 3.1/2405=61, 302/2.2=57...(22) HB3 LEU 62 - QE PHE 47 far 0 71 0 - 6.2-8.5 HB3 LEU 62 - QE PHE 347 far 0 71 0 - 6.2-13.1 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 6.6-8.0 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 6.7-7.7 HB3 LEU 65 - QE PHE 347 far 0 97 0 - 8.4-16.3 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 4 assignments used, quality = 0.97: QG2 VAL 88 + QE PHE 47 OK 97 97 100 100 1.8-3.5 8237/2.2=74, 3.2/95=54...(20) QG2 VAL 88 - QE PHE 347 far 0 97 0 - 6.0-13.9 QG1 VAL 119 - QE PHE 47 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 4.70 A increased from 3.76 A): 1 out of 7 assignments used, quality = 0.78: HG LEU 65 + QE PHE 47 OK 78 78 100 100 2.2-4.7 2.1/2405=92, 2.1/2397=88...(16) QD2 LEU 68 - QE PHE 47 far 0 95 0 - 5.7-6.2 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 6.4-8.0 HG LEU 65 - QE PHE 347 far 0 78 0 - 9.0-17.4 QD2 LEU 68 - QE PHE 347 far 0 95 0 - 9.1-18.9 QD1 LEU 118 - QE PHE 47 far 0 73 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 4.09 A increased from 3.85 A): 2 out of 9 assignments used, quality = 0.99: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 3.3-4.3 2397=98, 2.1/2405=79...(21) QD1 LEU 87 + QE PHE 47 OK 69 76 93 98 2.7-4.3 ~3099=39, 8274/2.2=38...(19) QD1 LEU 84 - QE PHE 47 far 0 76 0 - 4.9-6.4 HG LEU 73 - QE PHE 47 far 0 60 0 - 5.8-8.3 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 6.5-7.8 QD1 LEU 84 - QE PHE 347 far 0 76 0 - 7.1-16.4 QD1 LEU 65 - QE PHE 347 far 0 98 0 - 8.2-13.6 QD1 LEU 87 - QE PHE 347 far 0 76 0 - 8.5-18.0 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.87 A increased from 3.64 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 2.2-3.9 2405=100, 2404/2.2=73...(21) HG2 ARG 44 - QE PHE 47 far 7 100 8 - 4.4-7.8 QD2 LEU 65 - QE PHE 347 far 0 100 0 - 8.9-15.0 Violated in 1 structures by 0.01 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.87: H HIS 51 + HD2 HIS 51 OK 87 100 93 95 2.6-5.0 782/4.0=60, 784/4.0=56...(5) H THR 56 - HD2 HIS 351 far 2 100 3 - 4.9-16.6 H ALA 63 - HD2 HIS 351 far 2 99 3 - 4.6-19.6 H THR 56 - HD2 HIS 51 far 0 100 0 - 6.2-10.7 H ALA 63 - HD2 HIS 51 far 0 99 0 - 6.9-14.6 Violated in 2 structures by 0.09 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.99: H VAL 88 + HZ PHE 47 OK 99 99 100 100 2.6-3.7 3.0/88=84, 4.0/293=62...(13) H GLU 113 - HZ PHE 347 far 0 73 0 - 7.2-15.9 H GLU 113 - HZ PHE 47 far 0 73 0 - 8.0-11.4 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 2 assignments used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 1.9-2.9 4.4=100 H ARG 48 - QD PHE 347 far 0 87 0 - 9.6-24.6 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 3 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 - 7.5-8.7 H GLU 67 - HZ3 TRP 372 far 0 96 0 - 8.2-21.4 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 4.37 A increased from 3.50 A): 2 out of 5 assignments used, quality = 0.98: HH2 TRP 72 + HE3 TRP 72 OK 97 97 100 100 4.3-4.3 4.3=100 QE PHE 47 + HE3 TRP 72 OK 33 87 100 38 4.0-4.5 2538/123=16, 195/136=15...(4) HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 H GLU 67 - HE3 TRP 72 far 0 100 0 - 7.6-8.2 H GLU 67 - HE3 TRP 372 far 0 100 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 8116 from fc12no.peaks (2.19, 0.88, 12.75 ppm; 3.82 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 58 - QD1 ILE 100 far 15 100 15 - 2.5-6.4 HG3 PRO 58 - QD1 ILE 400 far 10 100 10 - 3.9-14.3 HG2 PRO 98 - QD1 ILE 400 far 2 100 3 - 4.3-17.2 HG2 PRO 98 - QD1 ILE 100 far 0 100 0 - 6.3-7.4 Violated in 17 structures by 1.03 A. Peak 8117 from fc12no.peaks (2.28, 0.88, 12.75 ppm; 3.82 A): 4 out of 12 assignments used, quality = 1.00: HG2 PRO 97 + QD1 ILE 100 OK 99 99 100 100 1.8-3.2 2.3/2728=76, 3386/2.1=64...(20) HB VAL 119 + QD1 ILE 100 OK 77 99 90 87 2.5-4.9 ~3953=41, 3.0/2730=34...(6) HG2 PRO 58 + QD1 ILE 100 OK 25 90 30 91 3.4-5.6 2.3/2725=79, 231/3485=52 QG GLU 54 + QD1 ILE 100 OK 20 94 45 47 1.9-6.5 2190/3485=32...(4) QG GLU 54 - QD1 ILE 400 far 12 94 13 - 3.2-11.8 HG2 PRO 58 - QD1 ILE 400 far 9 90 10 - 3.5-14.1 HG2 PRO 97 - QD1 ILE 400 far 0 99 0 - 5.1-13.8 QG GLU 125 - QD1 ILE 100 far 0 65 0 - 6.7-10.7 QG GLU 125 - QD1 ILE 400 far 0 65 0 - 7.4-18.7 HB VAL 119 - QD1 ILE 400 far 0 99 0 - 7.5-15.0 QB GLN 107 - QD1 ILE 100 far 0 78 0 - 9.0-11.5 HB2 GLN 64 - QD1 ILE 400 far 0 99 0 - 9.1-15.2 Violated in 0 structures by 0.00 A. Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 4.67 A increased from 3.73 A): 3 out of 22 assignments used, quality = 0.98: HB2 LEU 118 + HA ALA 115 OK 86 87 100 100 2.7-4.8 3.0/3888=78, 3.1/3942=76...(10) QB GLU 114 + HA ALA 115 OK 72 72 100 99 3.7-4.7 3859/3.0=63, ~3865=40...(12) HB2 LEU 118 + HA ALA 116 OK 44 90 63 79 4.4-7.0 1310/584=56, ~974=30 QB GLN 59 - HA ALA 416 poor 18 65 28 - 2.3-12.6 QB GLN 59 - HA ALA 116 poor 15 65 23 - 4.0-7.0 HB2 GLU 60 - HA ALA 416 lone 6 96 38 17 3.6-14.3 ~1624=9, ~1622=5, 8137/2.1=4 QB GLU 67 - HA ALA 416 far 0 91 0 - 6.0-17.9 QB GLN 59 - HA ALA 115 far 0 62 0 - 6.0-11.1 HB3 GLN 64 - HA ALA 416 far 0 100 0 - 6.2-18.3 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.5-7.4 QB GLN 59 - HA ALA 415 far 0 62 0 - 6.7-14.8 HB2 GLU 60 - HA ALA 116 far 0 96 0 - 7.2-10.5 QG GLU 90 - HA ALA 115 far 0 98 0 - 7.3-9.4 HB2 GLU 60 - HA ALA 415 far 0 93 0 - 7.6-18.2 QB GLU 67 - HA ALA 415 far 0 88 0 - 7.8-20.8 HB3 GLN 64 - HA ALA 415 far 0 98 0 - 8.1-22.0 QG GLU 90 - HA ALA 415 far 0 98 0 - 8.6-23.4 QG GLU 53 - HA ALA 416 far 0 90 0 - 8.6-13.4 QB GLU 85 - HA ALA 115 far 0 90 0 - 8.6-9.6 QG GLU 90 - HA ALA 116 far 0 100 0 - 9.7-12.0 QG GLU 90 - HA ALA 416 far 0 100 0 - 9.9-20.1 QG GLU 53 - HA ALA 116 far 0 90 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.77 A): 0 out of 14 assignments used, quality = 0.00: HG3 GLU 60 - HA ALA 416 far 7 99 8 - 3.0-16.4 HG2 GLN 101 - HA ALA 416 far 2 67 3 - 4.2-20.6 HG2 GLN 101 - HA ALA 116 far 0 67 0 - 5.1-9.3 HG2 GLU 67 - HA ALA 416 far 0 67 0 - 6.7-21.1 HG2 GLN 101 - HA ALA 115 far 0 65 0 - 6.9-10.1 HG3 GLU 60 - HA ALA 415 far 0 97 0 - 7.3-20.1 HG2 GLN 101 - HA ALA 415 far 0 65 0 - 7.6-24.8 QG GLU 99 - HA ALA 416 far 0 97 0 - 7.7-20.4 HG3 GLU 60 - HA ALA 116 far 0 99 0 - 8.0-11.8 HB VAL 88 - HA ALA 115 far 0 67 0 - 9.2-11.9 HG2 GLU 67 - HA ALA 415 far 0 65 0 - 9.3-24.0 QG GLU 99 - HA ALA 415 far 0 94 0 - 9.4-24.3 QG GLU 99 - HA ALA 116 far 0 97 0 - 9.5-11.7 HB VAL 88 - HA ALA 116 far 0 70 0 - 9.9-12.3 Violated in 20 structures by 2.38 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.10 A): 3 out of 11 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 3.5-3.6 3.6=100 H GLN 59 + HA ALA 116 OK 42 100 43 98 3.4-6.1 840/2.1=54, 4.0/2136=45...(13) H GLN 59 - HA ALA 416 far 0 100 0 - 5.4-14.3 H GLN 101 - HA ALA 116 far 0 98 0 - 6.5-9.5 H LEU 89 - HA ALA 115 far 0 79 0 - 7.3-9.0 H GLN 101 - HA ALA 416 far 0 98 0 - 7.5-21.1 H GLN 59 - HA ALA 115 far 0 98 0 - 7.8-10.8 H LEU 89 - HA ALA 116 far 0 82 0 - 8.7-10.8 H GLN 101 - HA ALA 115 far 0 95 0 - 8.7-11.0 H LEU 68 - HA ALA 416 far 0 70 0 - 9.0-19.8 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.29 A): 2 out of 5 assignments used, quality = 1.00: H LEU 118 + HA ALA 116 OK 97 99 100 98 3.5-4.5 574/3.6=77, 531/584=61...(6) H LEU 118 + HA ALA 115 OK 95 97 100 97 3.4-3.9 3921/3942=58...(8) H GLU 114 - HA ALA 115 far 5 94 5 - 4.9-5.4 H GLU 114 - HA ALA 116 far 0 97 0 - 6.6-7.0 HE21 GLN 71 - HA ALA 416 far 0 73 0 - 8.4-23.9 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.70 A): 1 out of 3 assignments used, quality = 0.47: HG LEU 73 + QE MET 83 OK 47 95 55 90 1.7-4.3 2.1/1635=47, 2.1/2937=30...(14) ?HB3 LEU 73 - QE MET 83 far 5 97 5 - 2.3-4.6 QD1 LEU 65 - QE MET 83 far 0 71 0 - 9.7-10.7 Violated in 9 structures by 0.49 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 4.45 A increased from 3.56 A): 0 out of 3 assignments used, quality = 0.00: HG3 LYS 80 - QE MET 83 poor 20 100 20 - 4.0-7.1 HG3 LYS 80 - QE MET 383 far 0 100 0 - 9.1-14.6 Violated in 1 structures by 0.00 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.98: HB2 MET 83 + QE MET 83 OK 97 98 100 99 1.7-2.4 2977=84, 3004/1636=52...(10) HB VAL 77 + QE MET 83 OK 21 83 30 84 3.9-5.5 2.1/1730=41...(7) HG3 GLU 81 - QE MET 83 far 0 98 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.6-3.3 3.3=100 HB2 CYS 69 - QE MET 83 far 2 90 3 - 4.7-6.1 HD3 ARG 44 - QE MET 83 far 0 98 0 - 7.9-9.4 HD3 ARG 44 - QE MET 383 far 0 98 0 - 9.2-26.9 Violated in 0 structures by 0.00 A. Peak 8126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.70 A): 0 out of 4 assignments used, quality = 0.00: HE3 LYS 80 - QE MET 83 far 2 63 3 - 2.4-7.5 HD3 ARG 66 - QE MET 83 far 0 68 0 - 8.9-11.9 HE3 LYS 80 - QE MET 383 far 0 63 0 - 9.1-16.7 HB3 PHE 47 - QE MET 83 far 0 76 0 - 9.4-10.9 Violated in 19 structures by 2.42 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.07 A): 1 out of 5 assignments used, quality = 0.32: HA LYS 80 + QE MET 83 OK 32 100 43 76 3.1-4.2 2861/1636=29...(8) HA LEU 84 - QE MET 83 far 0 71 0 - 4.5-5.2 HA ARG 66 - QE MET 83 far 0 96 0 - 6.9-8.3 HA LEU 45 - QE MET 383 far 0 71 0 - 9.1-28.9 HD3 PRO 112 - QE MET 83 far 0 87 0 - 9.5-10.6 Violated in 20 structures by 0.62 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 5.13 A increased from 4.10 A): 1 out of 3 assignments used, quality = 0.81: H LEU 73 + QE MET 83 OK 81 81 100 100 4.2-5.2 4.5/1635=76, 3.0/2648=75...(9) H ARG 70 - QE MET 83 far 5 98 5 - 5.7-6.7 H GLU 41 - QE MET 83 far 0 99 0 - 9.7-11.1 Violated in 1 structures by 0.01 A. Peak 8129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 8130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 4.22 A increased from 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 4.0-4.3 3.0/2977=71, 3.0/1648=69...(11) Violated in 1 structures by 0.00 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.16 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 50 - HA GLU 360 poor 17 76 23 - 2.9-11.3 QE PHE 50 - HA GLU 60 poor 11 76 60 25 3.5-6.4 265/3.0=15, 76/389=6, 78/2247=5 QE PHE 50 - HA GLU 67 far 0 65 0 - 9.1-11.2 Violated in 18 structures by 0.45 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.03 A): 0 out of 9 assignments used, quality = 0.00: H ASP 120 - HA GLU 360 far 7 60 13 - 3.8-15.8 H GLU 53 - HA GLU 360 far 1 60 3 - 4.1-14.8 H GLU 53 - HA GLU 60 far 0 60 0 - 6.0-10.4 H GLU 54 - HA GLU 360 far 0 87 0 - 6.0-16.8 H ARG 44 - HA GLU 367 far 0 91 0 - 8.0-27.8 H ALA 55 - HA GLU 360 far 0 85 0 - 8.3-15.9 H GLU 54 - HA GLU 60 far 0 87 0 - 9.5-13.7 H ASP 120 - HA GLU 60 far 0 60 0 - 9.7-14.0 H ALA 55 - HA GLU 60 far 0 85 0 - 9.8-12.2 Violated in 19 structures by 2.26 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.80 A): 3 out of 11 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 96 99 98 100 1.6-4.2 856=81, 1.7/1658=63...(15) QD PHE 92 + QB ALA 116 OK 94 96 100 98 2.5-3.9 2.2/162=60, 3.8/176=42...(14) HZ PHE 92 + QB ALA 116 OK 93 93 100 100 1.5-2.6 176=84, 2.2/162=60...(14) H LEU 96 - QB ALA 416 far 9 60 15 - 1.3-13.1 QD PHE 92 - QB ALA 416 far 2 96 3 - 4.3-9.2 HE22 GLN 59 - QB ALA 416 far 0 99 0 - 5.4-12.5 HZ PHE 92 - QB ALA 416 far 0 93 0 - 5.9-10.9 H PHE 50 - QB ALA 416 far 0 97 0 - 6.2-11.6 H LEU 96 - QB ALA 116 far 0 60 0 - 6.2-8.3 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 7.4-10.0 H PHE 50 - QB ALA 116 far 0 97 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 8134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 8135 from fc12no.peaks (8.49, 1.25, 18.25 ppm; 3.56 A): 2 out of 11 assignments used, quality = 0.94: H ALA 116 + QB ALA 116 OK 81 81 100 100 2.0-2.2 2.9=100 H GLN 59 + QB ALA 116 OK 69 100 70 99 1.8-4.5 3.3/1620=55, 840=44...(16) H GLN 59 - QB ALA 416 far 7 100 8 - 4.0-11.5 H GLN 101 - QB ALA 416 far 0 96 0 - 5.2-16.9 H LEU 68 - QB ALA 416 far 0 63 0 - 5.6-15.0 H LEU 89 - QB ALA 116 far 0 76 0 - 7.1-8.6 H GLN 101 - QB ALA 116 far 0 96 0 - 7.1-9.8 H ALA 116 - QB ALA 416 far 0 81 0 - 8.5-12.7 H GLY 127 - QB ALA 116 far 0 100 0 - 8.5-19.3 H LEU 89 - QB ALA 416 far 0 76 0 - 9.3-12.2 H LEU 68 - QB ALA 116 far 0 63 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 8137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.12 A): 1 out of 24 assignments used, quality = 0.40: QB GLN 59 + QB ALA 116 OK 40 98 48 86 1.8-4.8 3.9/856=28, 3.9/1658=26...(10) QB GLN 59 - QB ALA 416 poor 10 98 30 35 1.5-9.6 2275/8301=8, 130/2197=6...(9) HB2 GLU 60 - QB ALA 416 lone 3 99 25 10 1.7-11.6 3.0/1624=6, 3.0/1622=4 QB GLU 67 - QB ALA 416 far 2 100 3 - 3.3-13.8 HB2 PRO 112 - QB ALA 116 far 2 81 3 - 3.1-5.2 HB3 GLN 64 - QB ALA 416 far 2 78 3 - 3.3-13.9 HG3 PRO 97 - QB ALA 416 far 0 85 0 - 4.0-16.2 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.4-7.3 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.5-5.8 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 5.5-8.2 QB GLN 105 - QB ALA 416 far 0 73 0 - 6.2-18.3 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 6.2-7.3 HB2 PRO 112 - QB ALA 416 far 0 81 0 - 6.4-9.5 HG3 PRO 98 - QB ALA 416 far 0 89 0 - 6.8-20.5 QG GLU 90 - QB ALA 416 far 0 81 0 - 7.1-15.3 QB GLN 71 - QB ALA 416 far 0 78 0 - 7.5-18.2 QB GLN 105 - QB ALA 116 far 0 73 0 - 8.0-10.8 QB GLU 85 - QB ALA 116 far 0 100 0 - 8.1-9.4 QB GLU 67 - QB ALA 116 far 0 100 0 - 8.2-11.6 HB3 GLN 64 - QB ALA 116 far 0 78 0 - 8.5-12.0 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 8.8-11.5 QG GLU 90 - QB ALA 116 far 0 81 0 - 9.0-10.7 HG2 PRO 109 - QB ALA 416 far 0 95 0 - 9.4-16.1 HB2 LEU 118 - QB ALA 416 far 0 100 0 - 9.6-16.0 Violated in 16 structures by 1.14 A. Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.30 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 416 poor 20 99 20 - 1.7-13.3 HG2 GLN 101 - QB ALA 416 far 9 93 10 - 2.7-16.4 HG2 GLU 67 - QB ALA 416 far 2 93 3 - 3.7-16.2 HG2 GLN 101 - QB ALA 116 far 0 93 0 - 5.4-9.6 QG GLU 99 - QB ALA 416 far 0 78 0 - 6.0-16.9 HG3 GLU 60 - QB ALA 116 far 0 99 0 - 6.0-9.7 QG GLU 99 - QB ALA 116 far 0 78 0 - 9.2-11.3 Violated in 18 structures by 2.16 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.64 A): 1 out of 6 assignments used, quality = 0.33: HB3 LEU 62 + QB ALA 116 OK 33 76 48 91 2.9-6.5 3.1/1619=63, 2297/2.9=32...(9) HB3 LEU 62 - QB ALA 416 far 9 76 13 - 3.5-10.2 HB3 LEU 65 - QB ALA 416 far 0 96 0 - 6.2-11.6 HB3 LEU 65 - QB ALA 116 far 0 96 0 - 6.7-9.4 HB3 LEU 89 - QB ALA 116 far 0 100 0 - 6.7-8.7 HB3 LEU 89 - QB ALA 416 far 0 100 0 - 8.5-13.9 Violated in 18 structures by 1.18 A. Peak 8140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 2.99 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - QB ALA 116 far 14 93 15 - 2.9-5.1 QD1 LEU 96 - QB ALA 416 far 0 93 0 - 4.1-11.4 Violated in 20 structures by 1.81 A. Peak 8141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 8142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.12 A): 1 out of 14 assignments used, quality = 0.21: HB2 LEU 65 + QB ALA 61 OK 21 89 25 94 3.7-7.4 3.1/1598=64, 3.1/1597=50...(6) HB2 GLU 53 - QB ALA 61 far 2 97 3 - 4.2-9.7 HB2 GLU 53 - QB ALA 361 far 0 97 0 - 6.4-13.0 HB VAL 104 - QB ALA 61 far 0 100 0 - 6.9-9.5 HB3 GLN 101 - QB ALA 61 far 0 95 0 - 7.5-9.5 HG LEU 118 - QB ALA 61 far 0 60 0 - 7.5-10.3 QB ARG 123 - QB ALA 361 far 0 97 0 - 8.6-14.0 HB2 LEU 65 - QB ALA 361 far 0 89 0 - 8.9-13.8 HB2 PRO 109 - QB ALA 61 far 0 65 0 - 8.9-12.0 QB ARG 123 - QB ALA 61 far 0 97 0 - 9.0-11.9 HG LEU 118 - QB ALA 361 far 0 60 0 - 9.5-14.7 HB3 GLN 101 - QB ALA 361 far 0 95 0 - 9.6-15.8 QB ARG 70 - QB ALA 61 far 0 92 0 - 9.6-11.6 HB3 GLU 125 - QB ALA 361 far 0 63 0 - 10.0-19.8 Violated in 18 structures by 1.18 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.35 A): 0 out of 1 assignment used, quality = 0.00: HG13 ILE 100 - QB ALA 61 far 0 85 0 - 7.2-10.8 Violated in 20 structures by 5.28 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 5.02 A increased from 4.23 A): 1 out of 7 assignments used, quality = 0.92: HG LEU 65 + QB ALA 61 OK 92 99 93 100 2.4-5.8 2.1/1598=96, 2.1/1597=84...(6) QG2 VAL 119 - QB ALA 61 poor 20 100 20 - 4.6-7.3 QG2 VAL 119 - QB ALA 361 far 0 100 0 - 6.2-9.5 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 7.0-8.5 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 7.8-11.0 HG LEU 65 - QB ALA 361 far 0 99 0 - 8.2-13.5 QD2 LEU 68 - QB ALA 361 far 0 90 0 - 9.0-14.8 Violated in 1 structures by 0.04 A. Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.95 A): 0 out of 1 assignment used, quality = 0.00: H ALA 102 - QB ALA 61 far 0 99 0 - 8.8-11.1 Violated in 20 structures by 6.11 A. Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.0-2.3 2.9=100 H ALA 61 - QB ALA 361 far 2 83 3 - 4.4-8.4 H LEU 118 - QB ALA 61 far 0 73 0 - 7.4-10.0 H LEU 118 - QB ALA 361 far 0 73 0 - 8.0-14.1 H GLU 114 - QB ALA 61 far 0 83 0 - 8.4-10.4 H GLU 114 - QB ALA 361 far 0 83 0 - 8.6-14.3 H ARG 123 - QB ALA 61 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.51: HB THR 56 + QB ALA 55 OK 51 83 68 92 3.7-5.4 3.0/2106=51, 4.1/1707=49...(6) HA ARG 123 - QB ALA 355 lone 0 90 28 1 2.7-14.6 HB THR 56 - QB ALA 355 far 0 83 0 - 5.4-9.7 HA ARG 123 - QB ALA 55 far 0 90 0 - 5.9-13.7 HA LEU 122 - QB ALA 355 far 0 100 0 - 6.6-18.6 HA ALA 61 - QB ALA 355 far 0 99 0 - 7.5-13.9 HA ALA 61 - QB ALA 55 far 0 99 0 - 8.9-11.6 Violated in 14 structures by 0.55 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.84 A increased from 4.55 A): 1 out of 6 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 4.1-5.1 826=90, 2124/2.1=76...(10) H GLY 57 - QB ALA 355 far 7 90 8 - 4.9-9.7 HE21 GLN 59 - QB ALA 355 far 0 87 0 - 6.4-16.6 HE21 GLN 101 - QB ALA 355 far 0 81 0 - 7.7-15.8 HE21 GLN 59 - QB ALA 55 far 0 87 0 - 8.6-12.3 H ALA 95 - QB ALA 355 far 0 93 0 - 9.1-14.0 Violated in 3 structures by 0.02 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; 3.64 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 93 - QB ALA 355 far 0 71 0 - 9.3-18.1 Violated in 20 structures by 10.17 A. Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.23 A): 0 out of 4 assignments used, quality = 0.00: QD ARG 48 - HA ARG 366 far 4 42 10 - 3.7-22.0 QD ARG 48 - HA GLU 413 far 2 84 3 - 5.4-17.5 HB2 ASP 120 - HA GLU 113 far 0 86 0 - 8.0-9.9 QD ARG 48 - HA ARG 66 far 0 42 0 - 8.7-11.8 Violated in 20 structures by 3.25 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.82 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 - HA GLU 413 far 0 100 0 - 5.8-14.7 QD1 LEU 96 - HA GLU 113 far 0 100 0 - 6.4-9.3 Violated in 20 structures by 3.59 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.93 A increased from 4.15 A): 3 out of 6 assignments used, quality = 0.98: QD2 LEU 62 + HA GLU 113 OK 96 99 98 100 3.2-5.0 2.1/3837=86, 2316/3.0=70...(15) QD2 LEU 62 + HA ARG 66 OK 37 55 68 100 3.9-6.5 8209/2.5=90...(13) QD2 LEU 62 + HA GLU 413 OK 22 99 45 48 3.5-7.4 2260/8304=14...(10) QD1 LEU 73 - HA ARG 66 poor 18 51 55 64 4.5-7.9 3148/8234=27...(5) QD2 LEU 62 - HA ARG 366 far 3 55 5 - 5.4-10.9 HB3 ARG 44 - HA ARG 366 far 0 56 0 - 9.0-25.3 Violated in 0 structures by 0.00 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.38 A): 1 out of 9 assignments used, quality = 0.43: H CYS 69 + HA ARG 66 OK 43 47 100 91 3.8-4.4 8235/8234=44...(7) H LEU 65 - HA GLU 413 far 5 70 8 - 4.4-14.3 H LEU 65 - HA ARG 66 far 1 33 3 - 4.9-5.6 H GLU 60 - HA GLU 113 far 0 70 0 - 5.1-11.1 H GLU 60 - HA GLU 413 far 0 70 0 - 5.3-14.2 H LEU 65 - HA GLU 113 far 0 70 0 - 6.0-11.6 H GLN 105 - HA GLU 413 far 0 67 0 - 6.6-23.4 H CYS 69 - HA GLU 413 far 0 91 0 - 8.1-17.7 H GLU 60 - HA ARG 366 far 0 33 0 - 9.6-16.5 Violated in 5 structures by 0.02 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 4.20 A increased from 3.95 A): 1 out of 2 assignments used, quality = 0.88: HG3 GLU 76 + QG2 VAL 77 OK 88 89 100 100 3.1-4.1 ~2779=65, 2.5/1731=65...(9) HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.7-1.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.2 2.9=100 HE21 GLN 59 - QB ALA 395 poor 8 87 38 24 1.4-11.0 847/2059=22, 843/1715=2 HE21 GLN 101 - QB ALA 95 far 6 81 8 - 4.0-5.3 H GLY 57 - QB ALA 95 far 2 90 3 - 4.6-8.4 H GLY 57 - QB ALA 395 far 0 90 0 - 5.8-8.2 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 6.2-10.1 H ALA 95 - QB ALA 395 far 0 93 0 - 6.2-11.4 HE21 GLN 101 - QB ALA 395 far 0 81 0 - 8.3-13.3 Violated in 0 structures by 0.00 A. Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 4.43 A increased from 3.94 A): 2 out of 13 assignments used, quality = 0.89: HA TYR 52 + QB ALA 95 OK 85 100 85 100 3.0-4.2 2.5/1713=82, 3.0/1727=77...(7) HD2 PRO 58 + QB ALA 95 OK 31 97 55 58 4.0-7.6 48/234=25, 41/246=24...(5) HA ALA 63 - QB ALA 395 far 5 100 5 - 4.2-10.9 HD2 PRO 58 - QB ALA 395 far 2 97 3 - 5.0-9.0 HA GLN 64 - QB ALA 95 far 0 87 0 - 6.6-9.0 HA TYR 52 - QB ALA 395 far 0 100 0 - 6.9-9.7 HA ALA 63 - QB ALA 95 far 0 100 0 - 7.0-9.0 HA GLN 64 - QB ALA 395 far 0 87 0 - 7.0-13.6 HA GLU 114 - QB ALA 395 far 0 92 0 - 7.2-15.1 HA GLU 85 - QB ALA 395 far 0 60 0 - 8.0-16.5 HA ALA 102 - QB ALA 95 far 0 57 0 - 9.6-10.3 HA GLU 114 - QB ALA 95 far 0 92 0 - 9.7-12.5 HA GLU 85 - QB ALA 95 far 0 60 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.64 A increased from 4.37 A): 3 out of 14 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.7-5.0 4.9=86, 3.6/1111=84...(12) HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.0-4.7 4.9=86, 3.6/1111=84...(11) HA LEU 62 + QB ALA 95 OK 39 100 43 92 4.7-6.1 2368/8168=54...(7) HA LEU 62 - QB ALA 395 far 12 100 13 - 3.1-11.0 HA GLU 113 - QB ALA 395 far 2 93 3 - 4.7-12.0 HD3 PRO 112 - QB ALA 395 far 0 78 0 - 6.7-15.0 HA2 GLY 94 - QB ALA 395 far 0 65 0 - 7.3-13.7 HA ARG 66 - QB ALA 395 far 0 90 0 - 7.6-15.2 HA3 GLY 94 - QB ALA 395 far 0 100 0 - 7.7-14.0 HA GLU 113 - QB ALA 95 far 0 93 0 - 7.8-10.2 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 8.3-10.2 HA VAL 104 - QB ALA 95 far 0 94 0 - 8.8-10.7 HA ARG 66 - QB ALA 95 far 0 90 0 - 8.9-10.9 HA VAL 104 - QB ALA 395 far 0 94 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.51 A increased from 4.01 A): 1 out of 7 assignments used, quality = 0.96: QD1 LEU 65 + QB ALA 95 OK 96 97 100 100 3.2-4.9 2.1/8169=68...(14) QD1 LEU 65 - QB ALA 395 far 12 97 13 - 3.2-10.0 QD2 LEU 89 - QB ALA 95 far 0 65 0 - 6.0-7.8 QD2 LEU 89 - QB ALA 395 far 0 65 0 - 6.3-12.7 QD1 LEU 87 - QB ALA 395 far 0 71 0 - 8.8-16.8 QD1 LEU 87 - QB ALA 95 far 0 71 0 - 8.9-11.0 QD1 LEU 84 - QB ALA 395 far 0 71 0 - 9.5-15.9 Violated in 1 structures by 0.02 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.81 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 65 + QB ALA 95 OK 89 99 90 100 2.6-5.0 2.1/8168=82, 281/278=78...(16) QD2 LEU 65 - QB ALA 395 far 10 99 10 - 4.7-10.5 Violated in 1 structures by 0.01 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 - QB ALA 95 far 0 92 0 - 5.5-7.8 QD1 LEU 68 - QB ALA 395 far 0 92 0 - 7.8-12.7 Violated in 20 structures by 2.27 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.38 A): 0 out of 17 assignments used, quality = 0.00: HB2 LEU 65 - QB ALA 395 far 2 100 3 - 4.8-14.0 HB2 LEU 93 - QB ALA 95 far 0 85 0 - 5.8-6.4 HB2 LEU 65 - QB ALA 95 far 0 100 0 - 5.8-7.9 HB2 GLU 53 - QB ALA 95 far 0 73 0 - 6.7-8.2 HB VAL 104 - QB ALA 95 far 0 90 0 - 6.9-8.9 HB3 GLN 101 - QB ALA 95 far 0 100 0 - 7.0-7.5 HB2 GLU 53 - QB ALA 395 far 0 73 0 - 7.0-11.2 HG LEU 118 - QB ALA 395 far 0 92 0 - 7.2-14.8 QB ARG 123 - QB ALA 395 far 0 73 0 - 7.6-11.2 HG LEU 118 - QB ALA 95 far 0 92 0 - 7.9-10.5 HB VAL 104 - QB ALA 395 far 0 90 0 - 8.0-14.8 QB ARG 123 - QB ALA 95 far 0 73 0 - 8.3-10.6 HB2 LEU 93 - QB ALA 395 far 0 85 0 - 8.7-14.9 HG LEU 122 - QB ALA 95 far 0 92 0 - 8.7-12.7 QB ARG 46 - QB ALA 95 far 0 71 0 - 9.1-10.8 HB3 GLN 101 - QB ALA 395 far 0 100 0 - 9.9-15.0 QB ARG 70 - QB ALA 395 far 0 60 0 - 9.9-16.3 Violated in 19 structures by 0.60 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.50 A): 0 out of 11 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 95 lone 7 68 63 16 3.0-5.7 1606/3310=16 HG3 GLU 60 - QB ALA 395 far 7 68 10 - 4.3-9.2 HB VAL 88 - QB ALA 395 far 0 100 0 - 6.7-15.1 QG GLU 99 - QB ALA 95 far 0 97 0 - 8.1-9.9 HB VAL 88 - QB ALA 95 far 0 100 0 - 8.2-9.4 QG GLU 125 - QB ALA 395 far 0 73 0 - 8.6-16.8 QB GLN 107 - QB ALA 95 far 0 60 0 - 9.2-12.3 HB2 LEU 87 - QB ALA 95 far 0 100 0 - 9.4-11.2 QG GLU 99 - QB ALA 395 far 0 97 0 - 9.5-13.0 QB GLN 107 - QB ALA 395 far 0 60 0 - 9.7-17.1 HB2 LEU 87 - QB ALA 395 far 0 100 0 - 9.8-17.7 Violated in 9 structures by 0.16 A. Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.63 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLN 64 - QB ALA 95 far 5 99 5 - 3.6-7.4 HB3 ASP 120 - QB ALA 395 far 0 100 0 - 4.9-12.2 HG2 GLN 64 - QB ALA 395 far 0 99 0 - 5.7-11.3 HB3 ASP 120 - QB ALA 95 far 0 100 0 - 8.0-11.3 Violated in 19 structures by 1.40 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.75 A): 0 out of 5 assignments used, quality = 0.00: HB3 HIS 51 - QB ALA 95 far 0 99 0 - 4.8-6.0 HB3 HIS 51 - QB ALA 395 far 0 99 0 - 5.0-13.6 QD ARG 48 - QB ALA 95 far 0 71 0 - 7.0-9.9 HB3 CYS 49 - QB ALA 95 far 0 89 0 - 8.0-9.9 QD ARG 48 - QB ALA 395 far 0 71 0 - 10.0-17.2 Violated in 20 structures by 1.56 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.41 A): 1 out of 10 assignments used, quality = 0.84: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 1.9-3.1 3.1=100 QD1 LEU 93 - QD2 LEU 96 far 0 100 0 - 5.5-7.2 QD1 LEU 118 - QD2 LEU 96 far 0 99 0 - 5.6-7.2 HB3 LEU 96 - QD2 LEU 396 far 0 84 0 - 6.0-12.2 QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 6.7-7.9 QD2 LEU 118 - QD2 LEU 396 far 0 73 0 - 7.2-15.0 QD1 LEU 118 - QD2 LEU 396 far 0 99 0 - 8.6-14.6 QD2 LEU 68 - QD2 LEU 396 far 0 57 0 - 8.9-15.0 QD1 LEU 93 - QD2 LEU 396 far 0 100 0 - 8.9-13.9 QD2 LEU 68 - QD2 LEU 96 far 0 57 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.33 A): 1 out of 18 assignments used, quality = 0.94: HB3 PRO 58 + QD2 LEU 96 OK 94 94 100 100 1.0-3.4 2140/1753=57...(19) HG3 PRO 97 - QD2 LEU 96 far 14 95 15 - 3.2-6.1 QB GLN 59 - QD2 LEU 396 poor 11 78 48 30 3.1-9.9 159/167=11, 170/183=8...(7) HB3 PRO 58 - QD2 LEU 396 far 2 94 3 - 4.3-11.5 HG3 PRO 97 - QD2 LEU 396 far 0 95 0 - 5.0-12.7 QB GLN 59 - QD2 LEU 96 far 0 78 0 - 5.1-6.9 HG3 PRO 98 - QD2 LEU 396 far 0 93 0 - 6.4-17.7 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 6.7-9.9 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 6.8-8.8 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 7.1-9.8 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 7.4-13.5 HB2 PRO 112 - QD2 LEU 396 far 0 97 0 - 7.5-13.2 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 7.6-9.9 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 7.8-9.7 QB GLU 114 - QD2 LEU 396 far 0 68 0 - 8.4-16.0 QG PRO 126 - QD2 LEU 96 far 0 82 0 - 8.8-14.6 QB GLN 105 - QD2 LEU 396 far 0 99 0 - 9.5-17.2 QG PRO 126 - QD2 LEU 396 far 0 82 0 - 9.8-19.4 Violated in 0 structures by 0.00 A. Peak 8179 from fc12no.peaks (2.77, -0.07, 21.49 ppm; 4.95 A increased from 4.16 A): 2 out of 2 assignments used, quality = 0.94: QB TYR 52 + QD2 LEU 96 OK 93 93 100 100 2.6-5.1 2.1/252=99, 3.9/240=75...(13) QB TYR 52 + QD2 LEU 396 OK 20 93 25 87 4.9-7.3 2.1/8339=49, ~8340=40...(7) Violated in 0 structures by 0.00 A. Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.5-3.3 3.7=100 HA LEU 96 - QD2 LEU 396 far 2 98 3 - 4.7-10.8 HA GLU 114 - QD2 LEU 396 far 0 57 0 - 7.5-16.8 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 7.7-10.3 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.48 A): 2 out of 18 assignments used, quality = 0.99: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 2.4-4.5 3413=95, 1.8/3327=88...(20) HD3 PRO 58 + QD2 LEU 96 OK 77 98 80 98 3.0-5.8 3.0/8178=59...(19) HD3 PRO 58 - QD2 LEU 396 poor 18 98 30 60 2.6-10.6 40/252=27, 2160/240=16...(11) HA GLU 54 - QD2 LEU 96 far 9 73 13 - 3.5-6.7 HA3 GLY 94 - QD2 LEU 96 far 8 84 10 - 4.6-7.1 HD2 PRO 97 - QD2 LEU 396 far 7 96 8 - 4.2-11.4 HD3 PRO 98 - QD2 LEU 96 far 3 62 5 - 4.9-8.0 HD3 PRO 98 - QD2 LEU 396 far 0 62 0 - 5.2-15.6 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 5.4-9.7 HA GLU 113 - QD2 LEU 396 far 0 98 0 - 5.9-13.4 HA3 GLY 94 - QD2 LEU 396 far 0 84 0 - 6.0-14.2 HA GLU 54 - QD2 LEU 396 far 0 73 0 - 6.2-10.3 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 6.3-7.9 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 7.6-9.6 HA ARG 48 - QD2 LEU 96 far 0 65 0 - 8.4-12.3 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 8.9-12.4 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 8.9-12.0 HD2 PRO 126 - QD2 LEU 96 far 0 91 0 - 9.1-14.8 Violated in 0 structures by 0.00 A. Peak 8184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.44 A): 3 out of 9 assignments used, quality = 0.99: HG LEU 87 + QD2 LEU 73 OK 90 90 100 100 1.5-2.9 2.1/3134=87, 3132=83...(24) HG LEU 84 + QD2 LEU 73 OK 75 97 78 100 3.5-6.2 2.1/3067=86, 2993/2.1=75...(12) HG LEU 86 + QD2 LEU 73 OK 49 85 58 100 2.5-5.9 2.1/3068=82, 3066=44...(11) HB3 ARG 74 - QD2 LEU 73 far 0 68 0 - 6.7-7.7 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 6.9-11.0 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 7.1-9.4 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 8.0-11.2 HG LEU 84 - QD2 LEU 373 far 0 97 0 - 8.8-17.4 HG3 PRO 112 - QD2 LEU 373 far 0 97 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 8185 from fc12no.peaks (3.25, -0.63, 21.81 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 2.5-4.1 4.1=100 HD2 ARG 70 - QD2 LEU 73 far 2 63 3 - 4.4-8.7 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 5.4-8.5 QD ARG 46 - QD2 LEU 373 far 0 97 0 - 7.6-25.3 QD ARG 46 - QD2 LEU 73 far 0 97 0 - 8.7-10.8 HD2 ARG 70 - QD2 LEU 373 far 0 63 0 - 8.9-20.4 HB2 PHE 50 - QD2 LEU 73 far 0 96 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 8186 from fc12no.peaks (0.74, -0.63, 21.81 ppm; 3.73 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 95 95 100 100 1.6-2.9 3133=89, 2.1/3134=71...(34) QD1 LEU 84 + QD2 LEU 73 OK 95 95 100 100 1.7-3.8 3067=92, 8312/2.1=90...(20) ?HB3 LEU 73 + QD2 LEU 73 OK 72 91 100 79 1.9-2.7 1918/2.1=24, 1901/3.1=22...(11) QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 6.6-8.5 QD2 LEU 45 - QD2 LEU 73 far 0 83 0 - 6.9-10.7 QD2 LEU 45 - QD2 LEU 373 far 0 83 0 - 7.7-24.4 QD2 LEU 89 - QD2 LEU 73 far 0 94 0 - 8.0-9.2 QD1 LEU 84 - QD2 LEU 373 far 0 95 0 - 8.3-15.9 Violated in 0 structures by 0.00 A. Peak 8187 from fc12no.peaks (0.90, -0.63, 21.81 ppm; 3.91 A): 2 out of 7 assignments used, quality = 0.92: ?HB3 LEU 73 + QD2 LEU 73 OK 80 97 100 82 1.9-2.7 1004/1001=50...(4) QD2 LEU 86 + QD2 LEU 73 OK 58 95 63 98 2.6-4.8 2.1/3068=70...(10) QG2 VAL 77 - QD2 LEU 73 far 2 92 3 - 4.3-5.9 QG1 VAL 77 - QD2 LEU 73 far 0 96 0 - 5.3-8.0 QG1 VAL 88 - QD2 LEU 73 far 0 93 0 - 5.5-7.3 QD2 LEU 86 - QD2 LEU 373 far 0 95 0 - 7.8-19.4 QG1 VAL 88 - QD2 LEU 373 far 0 93 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.22 A): 2 out of 15 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 1.5-3.3 2.3/2140=42, 2.3/2131=41...(16) QG GLU 54 - QG2 VAL 119 far 9 89 10 - 2.7-9.0 HG2 PRO 97 - QG2 VAL 419 far 0 100 0 - 4.5-15.4 HG2 PRO 97 - QG2 VAL 119 far 0 100 0 - 4.7-7.4 QG GLU 54 - QG2 VAL 419 far 0 89 0 - 5.7-13.2 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 6.3-10.0 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 6.7-9.3 HG2 PRO 58 - QG2 VAL 419 far 0 83 0 - 6.7-14.6 HB2 GLN 64 - QG2 VAL 419 far 0 100 0 - 7.6-15.6 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 7.9-10.9 HB2 LEU 89 - QG2 VAL 119 far 0 92 0 - 8.4-12.1 QG GLU 125 - QG2 VAL 419 far 0 76 0 - 8.8-20.5 HB VAL 119 - QG2 VAL 419 far 0 97 0 - 8.9-16.0 HG3 GLU 67 - QG2 VAL 419 far 0 65 0 - 9.1-19.7 Violated in 0 structures by 0.00 A. Peak 8189 from fc12no.peaks (6.53, 0.98, 21.81 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 52 + QG2 VAL 119 OK 98 98 100 100 2.4-4.1 238=90, 240/1753=48...(12) QE TYR 52 - QG2 VAL 419 far 0 98 0 - 5.3-8.9 Violated in 1 structures by 0.02 A. Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 5.50 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.91: H LEU 118 + QG2 VAL 119 OK 91 92 100 99 3.8-6.0 8239/2.1=92, 531/3979=87 H GLU 114 - QG2 VAL 119 far 0 85 0 - 7.4-10.3 HE21 GLN 71 - QG2 VAL 419 far 0 92 0 - 9.4-21.6 Violated in 5 structures by 0.07 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.60 A): 1 out of 4 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.4-3.3 4.1=100 H ALA 55 - QG2 VAL 419 far 12 98 13 - 5.0-13.6 H ALA 55 - QG2 VAL 119 far 0 98 0 - 6.0-10.1 H ASP 120 - QG2 VAL 419 far 0 100 0 - 8.7-16.8 Violated in 0 structures by 0.00 A. Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.30 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 96 - QG1 VAL 88 far 0 87 0 - 7.0-8.1 QD1 LEU 96 - QG1 VAL 388 far 0 87 0 - 8.4-12.8 Violated in 20 structures by 3.31 A. Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.80 A): 1 out of 7 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.1-2.8 3.2=100 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.2-8.4 HA SER 79 - QG1 VAL 77 far 0 94 0 - 6.3-8.1 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 7.2-9.7 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 7.2-15.9 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 9.2-10.0 HA3 GLY 57 - QG1 VAL 388 far 0 98 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 8195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.74 A): 0 out of 3 assignments used, quality = 0.00: H CYS 69 - QG1 VAL 88 far 0 99 0 - 4.8-6.2 H GLU 60 - QG1 VAL 388 far 0 90 0 - 6.2-11.4 H GLU 60 - QG1 VAL 88 far 0 90 0 - 7.5-9.2 Violated in 20 structures by 1.91 A. Peak 8196 from fc12no.peaks (0.28, 0.90, 21.81 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 62 + QG1 VAL 88 OK 99 100 100 100 1.5-3.0 2262=84, 8209/8199=35...(25) QD2 LEU 62 - QG1 VAL 388 far 0 100 0 - 4.5-6.5 QD1 LEU 73 - QG1 VAL 77 far 0 100 0 - 4.5-7.3 QD1 LEU 73 - QG1 VAL 88 far 0 100 0 - 5.7-7.8 HB3 ARG 44 - QG1 VAL 88 far 0 94 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.88 A increased from 3.65 A): 2 out of 10 assignments used, quality = 0.93: HB3 LEU 62 + QG1 VAL 88 OK 89 99 93 98 1.9-4.5 3.1/8196=71, 3.0/2288=45...(12) HB3 LEU 89 + QG1 VAL 88 OK 38 67 83 68 3.5-4.5 4.0/3166=45, 4.3/8205=15...(7) HG3 GLN 91 - QG1 VAL 88 far 5 62 8 - 3.1-6.5 HG3 GLN 91 - QG1 VAL 388 far 0 62 0 - 5.1-15.5 HB3 LEU 62 - QG1 VAL 388 far 0 99 0 - 5.6-9.2 HB3 LEU 89 - QG1 VAL 388 far 0 67 0 - 6.6-13.3 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 7.4-12.4 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 8.1-9.9 Violated in 1 structures by 0.00 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 4.64 A increased from 3.71 A): 1 out of 9 assignments used, quality = 0.84: QG ARG 66 + QG1 VAL 88 OK 84 84 100 100 3.4-4.7 2.1/3147=98, 2412=85...(19) QB ALA 63 - QG1 VAL 88 poor 11 75 40 36 4.5-6.4 2.9/8205=28, 1698/2767=12 QG ARG 66 - QG1 VAL 388 far 2 84 3 - 5.1-9.7 QB ALA 63 - QG1 VAL 388 lone 0 75 33 1 3.7-8.2 QG ARG 74 - QG1 VAL 77 far 0 93 0 - 5.7-7.4 HB2 LEU 96 - QG1 VAL 388 far 0 62 0 - 8.5-16.8 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 8.8-11.3 Violated in 2 structures by 0.02 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.35 A): 1 out of 10 assignments used, quality = 0.91: QB ARG 66 + QG1 VAL 88 OK 91 91 100 100 2.1-3.1 2426=60, 2425/2.1=51...(22) QB ALA 61 - QG1 VAL 88 far 4 88 5 - 3.8-6.1 QB ARG 66 - QG1 VAL 388 far 0 91 0 - 5.7-9.2 HB2 LYS 80 - QG1 VAL 88 far 0 100 0 - 7.0-9.8 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 7.0-8.1 QB ALA 61 - QG1 VAL 388 far 0 88 0 - 7.5-10.1 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 8.3-10.6 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 8.6-10.8 HG LEU 96 - QG1 VAL 388 far 0 100 0 - 8.7-14.9 HB2 LYS 80 - QG1 VAL 388 far 0 100 0 - 8.9-13.1 Violated in 1 structures by 0.01 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.48 A): 3 out of 11 assignments used, quality = 0.81: HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HG3 GLU 76 + QG1 VAL 77 OK 45 98 53 87 3.0-5.8 2755/2763=28...(7) HB2 LEU 89 + QG1 VAL 88 OK 22 65 53 65 3.3-4.5 4.0/3166=36, 1.8/8197=18...(5) HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 5.4-7.6 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 6.8-9.5 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 7.0-13.1 HB2 LEU 89 - QG1 VAL 388 far 0 65 0 - 7.9-13.5 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 8.2-10.3 HB VAL 88 - QG1 VAL 388 far 0 57 0 - 9.0-11.6 QB GLN 107 - QG1 VAL 88 far 0 99 0 - 9.5-11.3 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 8201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.03 A): 0 out of 4 assignments used, quality = 0.00: HA CYS 69 - QG1 VAL 88 far 0 70 0 - 6.6-7.7 HD3 ARG 70 - QG1 VAL 88 far 0 75 0 - 7.6-10.7 HD3 ARG 70 - QG1 VAL 77 far 0 76 0 - 8.8-11.0 HD3 ARG 108 - QG1 VAL 88 far 0 100 0 - 9.1-14.2 Violated in 20 structures by 2.93 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.24 A): 3 out of 16 assignments used, quality = 1.00: HD3 PRO 112 + QG1 VAL 88 OK 95 99 98 98 1.9-3.1 2.3/3777=52, 3.0/3796=40...(17) HA ARG 66 + QG1 VAL 88 OK 90 100 90 100 2.2-3.9 8234/2.1=69, 2.5/3147=58...(25) HA LEU 62 + QG1 VAL 88 OK 75 86 93 95 2.1-3.6 779/8196=45...(15) HA GLU 113 - QG1 VAL 88 far 0 100 0 - 4.1-6.3 HA3 GLY 94 - QG1 VAL 388 far 0 96 0 - 4.3-17.1 HA GLU 113 - QG1 VAL 388 far 0 100 0 - 5.0-10.3 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 6.9-9.0 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 7.3-8.5 HA LEU 62 - QG1 VAL 388 far 0 86 0 - 7.5-9.8 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 7.6-8.8 HA ARG 66 - QG1 VAL 388 far 0 100 0 - 8.2-12.1 HD3 PRO 112 - QG1 VAL 388 far 0 99 0 - 8.4-11.2 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 8.8-9.8 HD2 PRO 97 - QG1 VAL 388 far 0 84 0 - 9.2-17.7 HD3 PRO 58 - QG1 VAL 388 far 0 90 0 - 9.3-13.4 HD3 PRO 58 - QG1 VAL 88 far 0 90 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.46: HZ PHE 47 + QG1 VAL 88 OK 46 97 48 100 3.5-5.0 293=64, 294/2.1=63...(12) H LEU 86 - QG1 VAL 88 far 0 100 0 - 5.3-6.3 HZ PHE 47 - QG1 VAL 388 far 0 97 0 - 6.9-14.1 HD1 TRP 72 - QG1 VAL 77 far 0 95 0 - 8.0-9.3 H LEU 86 - QG1 VAL 77 far 0 100 0 - 8.9-11.9 Violated in 20 structures by 0.80 A. Peak 8204 from fc12no.peaks (7.32, 0.90, 21.81 ppm; 4.07 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 50 - QG1 VAL 88 far 0 70 0 - 5.2-7.8 QE PHE 50 - QG1 VAL 388 far 0 70 0 - 5.8-11.7 H TRP 72 - QG1 VAL 88 far 0 59 0 - 8.6-9.7 H TRP 72 - QG1 VAL 77 far 0 60 0 - 8.9-10.4 Violated in 20 structures by 2.64 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 5.15 A increased from 4.12 A): 2 out of 8 assignments used, quality = 0.99: H GLU 90 + QG1 VAL 88 OK 93 94 100 99 4.5-5.2 404/4.1=72, 403/1159=61...(7) H ALA 63 + QG1 VAL 88 OK 88 99 90 99 4.1-5.9 176/886=59, 906/8282=56...(10) H GLU 90 - QG1 VAL 388 far 5 94 5 - 5.2-14.3 H ALA 63 - QG1 VAL 388 far 0 99 0 - 6.2-9.8 H HIS 51 - QG1 VAL 388 far 0 98 0 - 6.3-16.4 H HIS 51 - QG1 VAL 88 far 0 98 0 - 7.1-11.1 H ALA 117 - QG1 VAL 88 far 0 67 0 - 7.5-9.0 H ALA 117 - QG1 VAL 388 far 0 67 0 - 7.9-13.8 Violated in 0 structures by 0.00 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.26 A): 0 out of 2 assignments used, quality = 0.00: H LEU 84 - QG1 VAL 88 far 0 62 0 - 6.4-7.3 H LEU 84 - QG1 VAL 77 far 0 63 0 - 7.0-9.7 Violated in 20 structures by 2.32 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.40 A): 0 out of 8 assignments used, quality = 0.00: HG3 GLN 91 - QD2 LEU 62 far 10 99 10 - 2.7-9.0 QB ALA 116 - QD2 LEU 62 far 10 64 15 - 3.0-5.1 HG3 GLN 91 - QD2 LEU 362 far 2 99 3 - 3.3-12.3 QB ALA 116 - QD2 LEU 362 far 0 64 0 - 4.5-6.6 QG2 THR 56 - QD2 LEU 362 far 0 97 0 - 6.2-9.7 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 6.6-8.8 HB2 LEU 73 - QD2 LEU 62 far 0 87 0 - 9.9-13.8 Violated in 20 structures by 0.72 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.60 A): 1 out of 10 assignments used, quality = 0.64: QB ARG 66 + QD2 LEU 62 OK 64 92 78 90 2.2-4.6 8199/8196=59, 941/948=28...(12) QB ALA 61 - QD2 LEU 62 poor 19 86 23 - 2.3-5.6 QB ARG 66 - QD2 LEU 362 poor 18 92 20 - 3.1-8.2 HG LEU 96 - QD2 LEU 62 far 0 100 0 - 5.0-10.0 QB ALA 61 - QD2 LEU 362 far 0 86 0 - 5.3-8.2 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 6.9-12.6 HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 7.2-8.7 HB2 LYS 80 - QD2 LEU 62 far 0 100 0 - 7.7-11.2 HB2 LYS 80 - QD2 LEU 362 far 0 100 0 - 7.8-13.4 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 9.2-12.7 Violated in 8 structures by 0.16 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.49 A): 2 out of 20 assignments used, quality = 0.97: HB2 PRO 112 + QD2 LEU 62 OK 96 96 100 100 1.2-2.2 1.8/2265=72, 3752=50...(28) QB GLN 59 + QD2 LEU 362 OK 25 100 28 90 2.5-6.4 2.5/8211=26, 3.9/853=25...(22) QB GLN 59 - QD2 LEU 62 far 7 100 8 - 2.8-6.2 QB GLU 67 - QD2 LEU 362 far 2 92 3 - 3.9-10.5 HB2 PRO 112 - QD2 LEU 362 far 0 96 0 - 4.2-6.5 HB2 GLU 60 - QD2 LEU 362 far 0 86 0 - 4.6-10.0 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 5.1-8.7 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 5.4-8.3 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 5.8-7.4 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 6.4-8.0 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 7.1-10.8 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.2-9.2 QB GLN 105 - QD2 LEU 62 far 0 93 0 - 7.5-13.2 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 8.0-10.7 QB GLN 105 - QD2 LEU 362 far 0 93 0 - 8.0-16.7 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 8.6-11.7 QB PRO 75 - QD2 LEU 62 far 0 84 0 - 9.0-11.2 QB PRO 75 - QD2 LEU 362 far 0 84 0 - 9.4-14.4 HG3 PRO 97 - QD2 LEU 362 far 0 98 0 - 9.6-16.9 HG3 PRO 97 - QD2 LEU 62 far 0 98 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.06 A): 2 out of 10 assignments used, quality = 0.42: HG3 GLN 59 + QD2 LEU 362 OK 25 99 28 92 3.3-9.0 3.5/853=39, 896/4.6=37...(13) HG2 GLU 113 + QD2 LEU 62 OK 23 96 25 95 2.3-6.0 3840/2.1=47, 3832/2.1=39...(7) HG2 GLU 113 - QD2 LEU 362 far 12 96 13 - 2.1-7.8 QB GLU 90 - QD2 LEU 362 far 7 89 8 - 3.1-12.1 HG3 GLN 59 - QD2 LEU 62 far 5 99 5 - 4.4-8.0 HG3 GLN 64 - QD2 LEU 362 far 0 64 0 - 4.8-11.2 QB GLU 90 - QD2 LEU 62 far 0 89 0 - 5.3-8.6 HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 5.3-8.7 HG3 GLN 71 - QD2 LEU 362 far 0 99 0 - 8.7-16.6 QG GLN 82 - QD2 LEU 62 far 0 96 0 - 9.7-12.6 Violated in 12 structures by 0.40 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.26 A increased from 4.01 A): 2 out of 6 assignments used, quality = 0.78: HB3 PHE 92 + QD2 LEU 62 OK 64 64 100 100 1.0-4.4 2.5/147=78, 8285/2361=51...(14) HD3 ARG 66 + QD2 LEU 62 OK 38 92 48 87 2.7-7.4 3.2/8209=71, 1.8/2268=26...(6) HD3 ARG 66 - QD2 LEU 362 lone 7 92 53 14 1.9-9.1 2439/948=4, ~2277=4...(4) HB3 PHE 92 - QD2 LEU 362 far 2 64 3 - 4.6-8.6 HB3 PHE 47 - QD2 LEU 362 far 0 96 0 - 7.1-14.2 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 8.7-10.8 Violated in 1 structures by 0.01 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.44 A): 0 out of 17 assignments used, quality = 0.00: HA GLU 113 - QD2 LEU 62 poor 14 62 23 - 3.2-5.0 HD3 PRO 112 - QD2 LEU 62 far 10 81 13 - 3.5-4.6 HA GLU 113 - QD2 LEU 362 far 3 62 5 - 3.5-7.4 HA ARG 48 - QD2 LEU 362 far 2 98 3 - 3.5-13.2 HA ARG 66 - QD2 LEU 62 far 2 67 3 - 3.9-6.5 HA ARG 66 - QD2 LEU 362 far 0 67 0 - 5.4-10.9 HA ARG 48 - QD2 LEU 62 far 0 98 0 - 5.6-10.0 HD3 PRO 58 - QD2 LEU 62 far 0 96 0 - 6.0-9.9 HA GLU 81 - QD2 LEU 62 far 0 98 0 - 6.3-9.5 HD3 PRO 112 - QD2 LEU 362 far 0 81 0 - 6.6-8.5 HD3 PRO 58 - QD2 LEU 362 far 0 96 0 - 7.5-11.1 HD2 PRO 97 - QD2 LEU 362 far 0 98 0 - 7.7-15.2 HA GLU 81 - QD2 LEU 362 far 0 98 0 - 7.9-13.4 HD2 PRO 97 - QD2 LEU 62 far 0 98 0 - 8.1-13.2 HA VAL 104 - QD2 LEU 62 far 0 59 0 - 8.8-12.6 HA2 GLY 110 - QD2 LEU 62 far 0 98 0 - 8.8-10.0 HA GLU 54 - QD2 LEU 62 far 0 99 0 - 9.6-14.3 Violated in 12 structures by 0.11 A. Peak 8214 from fc12no.peaks (3.94, 0.28, 24.07 ppm; 3.39 A): 0 out of 13 assignments used, quality = 0.00: HA LEU 89 - QD2 LEU 62 far 15 98 15 - 1.9-5.2 HA GLN 91 - QD2 LEU 362 far 8 64 13 - 2.3-12.7 HA GLN 59 - QD2 LEU 62 far 7 93 8 - 1.6-5.6 HA GLN 59 - QD2 LEU 362 far 2 93 3 - 3.6-7.1 HA GLN 91 - QD2 LEU 62 far 0 64 0 - 4.5-8.9 HA LEU 65 - QD2 LEU 62 far 0 70 0 - 5.1-6.6 HA ALA 116 - QD2 LEU 62 far 0 86 0 - 5.1-7.4 HA LEU 89 - QD2 LEU 362 far 0 98 0 - 5.2-9.3 HA LEU 65 - QD2 LEU 362 far 0 70 0 - 5.8-10.0 HA ALA 115 - QD2 LEU 62 far 0 99 0 - 6.1-8.3 HA ALA 116 - QD2 LEU 362 far 0 86 0 - 7.2-9.7 HA GLN 82 - QD2 LEU 62 far 0 96 0 - 9.0-11.7 HA ALA 115 - QD2 LEU 362 far 0 99 0 - 9.1-12.0 Violated in 19 structures by 0.43 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.38 A): 0 out of 6 assignments used, quality = 0.00: H GLY 94 - QD2 LEU 362 far 8 67 13 - 1.9-12.8 H GLY 94 - QD2 LEU 62 far 8 67 13 - 3.5-9.0 H ALA 61 - QD2 LEU 62 far 2 95 3 - 3.1-6.3 H GLU 114 - QD2 LEU 62 far 0 62 0 - 5.0-6.6 H ALA 61 - QD2 LEU 362 far 0 95 0 - 5.4-8.4 H GLU 114 - QD2 LEU 362 far 0 62 0 - 6.0-10.2 Violated in 20 structures by 0.63 A. Peak 8218 from fc12no.peaks (8.49, 0.28, 24.07 ppm; 4.25 A): 0 out of 10 assignments used, quality = 0.00: H LEU 89 - QD2 LEU 62 far 11 75 15 - 3.7-5.8 H GLN 59 - QD2 LEU 62 far 2 99 3 - 3.7-7.7 H ALA 116 - QD2 LEU 62 far 2 79 3 - 4.3-6.2 H GLN 59 - QD2 LEU 362 far 0 99 0 - 5.4-8.9 H LEU 89 - QD2 LEU 362 far 0 75 0 - 6.3-9.4 H ALA 116 - QD2 LEU 362 far 0 79 0 - 6.4-9.1 H LEU 68 - QD2 LEU 362 far 0 62 0 - 6.4-11.6 H LEU 68 - QD2 LEU 62 far 0 62 0 - 6.4-8.3 H GLN 101 - QD2 LEU 62 far 0 95 0 - 8.8-13.5 H GLN 101 - QD2 LEU 362 far 0 95 0 - 9.4-16.4 Violated in 18 structures by 0.23 A. Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 8222 from fc12no.peaks (-0.64, 0.99, 24.39 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.4-1.8 3133/2.1=84, 2.1/3110=70...(31) QD2 LEU 73 - QD2 LEU 387 far 0 99 0 - 9.0-18.9 Violated in 0 structures by 0.00 A. Peak 8223 from fc12no.peaks (0.28, 0.99, 24.39 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.6-3.8 2.1/3134=79, 3115/2.1=67...(33) ?HB3 LEU 73 + QD2 LEU 87 OK 22 39 98 58 2.4-4.3 1777/3134=17...(9) HB3 ARG 44 - QD2 LEU 87 far 0 95 0 - 4.8-8.5 QD2 LEU 62 - QD2 LEU 87 far 0 99 0 - 6.0-9.1 QD1 LEU 73 - QD2 LEU 387 far 0 99 0 - 8.0-18.4 QD2 LEU 62 - QD2 LEU 387 far 0 99 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.81 A): 2 out of 9 assignments used, quality = 0.98: 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 79 85 98 95 1.2-3.8 3.0/3114=49...(12) HG LEU 84 - QD2 LEU 87 far 7 99 8 - 3.6-7.0 HG2 GLN 91 - QD2 LEU 87 far 0 92 0 - 6.1-8.6 HG LEU 84 - QD2 LEU 387 far 0 99 0 - 6.4-17.6 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 6.4-10.1 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 8.2-14.5 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 8.2-9.8 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.54 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 85 - QD2 LEU 87 far 0 66 0 - 5.7-7.9 HG2 GLU 67 - QD2 LEU 87 far 0 96 0 - 8.1-10.9 HG2 GLU 85 - QD2 LEU 387 far 0 66 0 - 8.2-16.0 HG2 GLU 76 - QD2 LEU 87 far 0 74 0 - 9.5-11.0 Violated in 20 structures by 2.25 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.13 A): 0 out of 9 assignments used, quality = 0.00: HA ARG 66 - QD2 LEU 87 far 12 98 13 - 4.0-7.4 HA LYS 80 - QD2 LEU 87 far 2 99 3 - 4.7-8.0 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 5.5-7.9 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 6.7-10.2 HA LYS 80 - QD2 LEU 387 far 0 99 0 - 7.0-17.9 HA2 GLY 110 - QD2 LEU 87 far 0 66 0 - 7.4-9.9 HA ARG 66 - QD2 LEU 387 far 0 98 0 - 8.4-17.3 HA GLU 113 - QD2 LEU 387 far 0 99 0 - 8.7-14.8 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 9.5-16.7 Violated in 18 structures by 1.27 A. Peak 8227 from fc12no.peaks (7.33, 0.99, 24.39 ppm; 4.17 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.52: HZ2 TRP 72 + QD2 LEU 87 OK 52 58 90 100 2.2-5.0 2.5/3090=84, 4.3/3089=45...(11) H TRP 72 - QD2 LEU 87 far 0 96 0 - 5.7-7.3 Violated in 4 structures by 0.09 A. Peak 8228 from fc12no.peaks (7.13, 0.99, 24.39 ppm; 5.22 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.81: HE3 TRP 72 + QD2 LEU 87 OK 81 81 100 100 4.4-5.2 3094/2.1=80, 4.3/3090=79...(8) Violated in 2 structures by 0.02 A. Peak 8229 from fc12no.peaks (0.80, 0.99, 24.39 ppm; 3.10 A): 2 out of 6 assignments used, quality = 0.48: ?HB3 LEU 73 + QD2 LEU 87 OK 34 97 75 47 2.4-4.3 1931/3134=30...(3) HG LEU 73 + QD2 LEU 87 OK 21 95 23 98 3.2-4.1 2.1/3134=55, 2.1/3110=39...(22) QD1 LEU 89 - QD2 LEU 87 far 0 93 0 - 4.5-7.5 QD1 LEU 45 - QD2 LEU 387 far 0 87 0 - 7.5-25.5 QD2 LEU 93 - QD2 LEU 87 far 0 99 0 - 7.8-9.3 QD1 LEU 45 - QD2 LEU 87 far 0 87 0 - 7.9-10.5 Violated in 9 structures by 0.07 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 4.20 A increased from 3.74 A): 1 out of 6 assignments used, quality = 0.93: QG ARG 66 + QG2 VAL 88 OK 93 93 100 100 3.4-4.6 2411=93, 2.1/3145=82...(17) QB ALA 63 - QG2 VAL 388 far 0 63 0 - 4.8-9.8 QB ALA 63 - QG2 VAL 88 far 0 63 0 - 5.4-7.3 QG ARG 66 - QG2 VAL 388 far 0 93 0 - 5.8-10.5 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 8.0-9.0 Violated in 2 structures by 0.03 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.35 A): 2 out of 9 assignments used, quality = 0.77: QB ARG 66 + QG2 VAL 88 OK 71 71 100 100 2.0-3.1 2.5/8234=66, 3147/2.1=57...(17) HG LEU 84 + QG2 VAL 88 OK 21 89 40 58 2.6-4.8 ~3001=25, ~2998=25...(4) HG3 PRO 112 - QG2 VAL 88 far 14 93 15 - 3.4-5.5 HG LEU 87 - QG2 VAL 88 far 7 65 10 - 3.7-5.3 HG2 GLN 91 - QG2 VAL 88 far 0 100 0 - 4.1-6.6 HG2 GLN 91 - QG2 VAL 388 far 0 100 0 - 5.7-16.1 QB ARG 66 - QG2 VAL 388 far 0 71 0 - 6.7-9.7 HG3 PRO 112 - QG2 VAL 388 far 0 93 0 - 7.0-10.6 HG LEU 87 - QG2 VAL 388 far 0 65 0 - 8.8-17.2 Violated in 0 structures by 0.00 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.97: HG2 PRO 112 + QG2 VAL 88 OK 91 100 93 98 3.1-4.2 3789/2.1=55, ~3777=45...(11) HB3 CYS 69 + QG2 VAL 88 OK 69 71 100 97 2.3-3.8 1.8/2561=45, 2557=41...(10) HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 7.9-10.4 HB3 CYS 69 - QG2 VAL 388 far 0 71 0 - 9.6-15.6 Violated in 1 structures by 0.00 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.09 A): 0 out of 4 assignments used, quality = 0.00: HA CYS 69 - QG2 VAL 88 far 7 95 8 - 4.3-5.6 HB2 PHE 92 - QG2 VAL 88 far 0 65 0 - 5.6-6.6 HB2 PHE 92 - QG2 VAL 388 far 0 65 0 - 8.2-13.6 HD3 ARG 108 - QG2 VAL 88 far 0 90 0 - 9.1-14.9 Violated in 20 structures by 0.76 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.01 A): 1 out of 11 assignments used, quality = 0.99: HA ARG 66 + QG2 VAL 88 OK 99 99 100 100 1.5-2.4 2429=68, 2.5/3145=45...(22) HD3 PRO 112 - QG2 VAL 88 far 17 95 18 - 2.7-4.8 HA LEU 62 - QG2 VAL 88 far 2 96 3 - 3.3-5.8 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 5.5-6.5 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 6.0-12.2 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 6.1-8.6 HA3 GLY 94 - QG2 VAL 388 far 0 100 0 - 6.8-19.3 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 7.1-9.9 HA LEU 62 - QG2 VAL 388 far 0 96 0 - 9.2-11.6 HA ARG 66 - QG2 VAL 388 far 0 99 0 - 9.2-12.6 HD3 PRO 112 - QG2 VAL 388 far 0 95 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 4.35 A increased from 3.66 A): 2 out of 5 assignments used, quality = 0.91: H CYS 69 + QG2 VAL 88 OK 86 87 100 99 3.2-4.7 8158/8234=61, 91/316=49...(10) H LEU 65 + QG2 VAL 88 OK 38 78 78 63 4.1-6.0 4.6/944=49, 938/3148=16 H GLU 60 - QG2 VAL 388 far 0 63 0 - 8.1-13.8 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 9.2-11.3 H GLU 60 - QG2 VAL 88 far 0 63 0 - 9.4-11.6 Violated in 3 structures by 0.02 A. Peak 8236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.65 A): 0 out of 1 assignment used, quality = 0.00: H TRP 72 - QG2 VAL 88 far 0 81 0 - 6.4-7.5 Violated in 20 structures by 3.41 A. Peak 8237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.45: QD PHE 47 + QG2 VAL 88 OK 45 81 58 96 3.4-5.3 2.2/316=58, 3.8/294=36...(12) QD PHE 47 - QG2 VAL 388 far 0 81 0 - 6.7-14.8 Violated in 20 structures by 0.85 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.4-1.8 3319=100, 2.1/3949=89...(18) QD1 LEU 96 - QG1 VAL 419 far 0 100 0 - 7.3-12.6 Violated in 0 structures by 0.00 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.56 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.96: H LEU 118 + QG1 VAL 119 OK 96 99 100 97 3.0-4.6 531/3969=87, 8191/2.1=53...(4) H GLU 114 - QG1 VAL 119 far 0 96 0 - 7.2-8.5 H LEU 118 - QG1 VAL 419 far 0 99 0 - 9.0-17.8 HE21 GLN 71 - QG1 VAL 419 far 0 78 0 - 9.4-21.0 H GLU 114 - QG1 VAL 419 far 0 96 0 - 9.7-17.2 Violated in 4 structures by 0.03 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.69 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.62: QE TYR 52 + QG1 VAL 119 OK 62 65 98 97 3.0-4.5 8189/2.1=69, 240/3949=51...(8) QE TYR 52 - QG1 VAL 419 far 0 65 0 - 6.1-9.9 Violated in 0 structures by 0.00 A. Peak 8241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 8242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.25 A): 0 out of 7 assignments used, quality = 0.00: HB3 LEU 96 - HD3 PRO 358 far 2 97 3 - 4.2-15.7 HB3 LEU 96 - HD3 PRO 58 far 0 97 0 - 5.1-8.1 QD2 LEU 118 - HD3 PRO 58 far 0 90 0 - 6.8-10.9 QD1 LEU 118 - HD3 PRO 58 far 0 100 0 - 7.8-11.2 QG1 VAL 88 - HD3 PRO 358 far 0 73 0 - 9.3-13.4 QD1 LEU 93 - HD3 PRO 358 far 0 100 0 - 9.7-16.4 QG1 VAL 88 - HD3 PRO 58 far 0 73 0 - 9.9-11.5 Violated in 20 structures by 1.96 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 3.98 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 113 - HB3 ASP 120 far 0 100 0 - 8.3-13.1 HG3 GLU 67 - HB3 ASP 420 far 0 68 0 - 8.4-26.9 Violated in 20 structures by 6.90 A. Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.13 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 113 - HB2 ASP 120 far 0 100 0 - 7.6-12.7 HG3 GLU 67 - HB2 ASP 420 far 0 68 0 - 7.8-25.7 Violated in 20 structures by 5.99 A. Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.2-3.2 4.1=100 H ARG 48 - HB3 ASP 420 far 0 100 0 - 9.8-23.8 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.15 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 45 - QB LEU 384 far 0 95 0 - 4.8-23.5 QD1 LEU 89 - QB LEU 84 far 0 89 0 - 6.2-7.5 QD1 LEU 89 - QB LEU 384 far 0 89 0 - 7.5-15.2 Violated in 20 structures by 1.92 A. Peak 8248 from fc12no.peaks (3.79, 1.76, 41.15 ppm; 4.20 A): 2 out of 9 assignments used, quality = 1.00: HA LYS 80 + QB LEU 84 OK 99 100 100 99 2.3-3.9 2861/2.3=66, 284=46...(13) HA ARG 66 + QB LEU 84 OK 77 99 100 77 2.1-3.4 2430/2998=44...(7) HD3 PRO 112 - QB LEU 84 far 10 96 10 - 4.4-5.8 HA LEU 62 - QB LEU 84 far 0 95 0 - 6.5-8.6 HA GLU 113 - QB LEU 84 far 0 100 0 - 7.1-10.4 HA2 GLY 110 - QB LEU 84 far 0 71 0 - 7.7-10.2 HA3 GLY 94 - QB LEU 384 far 0 99 0 - 8.5-22.0 HA GLU 113 - QB LEU 384 far 0 100 0 - 8.6-15.2 HA ARG 66 - QB LEU 384 far 0 99 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 5.29 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.87: H ARG 70 + QB LEU 84 OK 87 89 100 99 3.7-5.2 8321/2.3=79, ~2996=66...(5) H LEU 73 - QB LEU 84 far 0 95 0 - 6.2-7.5 Violated in 2 structures by 0.01 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - HG3 GLU 413 far 0 100 0 - 6.4-14.4 QD1 LEU 96 - HG3 GLU 113 far 0 100 0 - 8.0-11.3 Violated in 20 structures by 5.95 A. Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - HG2 GLU 413 far 0 100 0 - 7.4-14.8 QD1 LEU 96 - HG2 GLU 113 far 0 100 0 - 8.3-11.7 Violated in 20 structures by 6.06 A. Peak 8252 from fc12no.peaks (3.92, 2.08, 33.13 ppm; 4.63 A increased from 3.71 A): 1 out of 6 assignments used, quality = 0.93: HA ALA 116 + HB3 PRO 58 OK 93 96 98 100 2.7-4.8 2.1/2138=91, 8259/1.8=86...(17) HD2 PRO 98 - HB3 PRO 358 far 0 83 0 - 6.3-20.7 HA ALA 115 - HB3 PRO 58 far 0 77 0 - 6.9-9.2 HA LEU 89 - HB3 PRO 58 far 0 79 0 - 8.4-10.4 HA ALA 116 - HB3 PRO 358 far 0 96 0 - 9.3-16.3 HD2 PRO 98 - HB3 PRO 58 far 0 83 0 - 9.5-12.3 Violated in 3 structures by 0.02 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.74 A): 2 out of 7 assignments used, quality = 0.54: H LEU 96 + HB3 PRO 58 OK 41 97 63 67 3.2-7.0 1189/8178=34...(7) QD PHE 92 + HB3 PRO 58 OK 23 94 25 98 3.9-5.7 3.8/170=41, ~156=39...(15) HE22 GLN 59 - HB3 PRO 58 far 11 89 13 - 3.3-7.8 H LEU 96 - HB3 PRO 358 far 2 97 3 - 3.5-15.2 HE22 GLN 59 - HB3 PRO 358 far 0 89 0 - 4.9-16.3 QD PHE 92 - HB3 PRO 358 far 0 94 0 - 6.7-12.1 HE22 GLN 107 - HB3 PRO 58 far 0 57 0 - 8.7-12.1 Violated in 8 structures by 0.33 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.88 A): 2 out of 9 assignments used, quality = 0.86: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-3.0 2.3=100 HB VAL 119 + HB3 PRO 58 OK 34 57 60 99 2.1-5.3 2.1/2140=65, 2.1/2139=57...(14) QG GLU 54 - HB3 PRO 58 far 0 72 0 - 5.0-10.7 HG2 PRO 58 - HB3 PRO 358 far 0 79 0 - 6.4-15.9 QG GLU 54 - HB3 PRO 358 far 0 72 0 - 7.5-15.5 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 9.0-13.3 HG3 GLU 67 - HB3 PRO 358 far 0 91 0 - 9.8-21.7 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 9.8-13.6 HB VAL 119 - HB3 PRO 358 far 0 57 0 - 10.0-18.1 Violated in 0 structures by 0.00 A. Peak 8256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.02 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLU 60 - HB3 PRO 358 far 2 96 3 - 3.8-14.4 HG2 GLN 101 - HB3 PRO 58 far 0 57 0 - 5.8-8.7 HG3 GLU 60 - HB3 PRO 58 far 0 96 0 - 6.4-9.3 HG2 GLN 101 - HB3 PRO 358 far 0 57 0 - 6.7-19.6 QG GLU 99 - HB3 PRO 58 far 0 97 0 - 7.2-9.7 QG GLU 99 - HB3 PRO 358 far 0 97 0 - 7.3-18.8 HG2 GLU 67 - HB3 PRO 358 far 0 57 0 - 8.4-20.9 Violated in 20 structures by 2.16 A. Peak 8257 from fc12no.peaks (1.24, 2.08, 33.13 ppm; 4.91 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 116 + HB3 PRO 58 OK 94 96 98 100 2.3-5.4 2132/1.8=92, 2.1/8252=81...(13) QB ALA 116 - HB3 PRO 358 far 0 96 0 - 6.3-13.1 Violated in 2 structures by 0.03 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.14 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 118 - HB3 PRO 58 far 0 77 0 - 6.6-9.1 QD1 LEU 93 - HB3 PRO 58 far 0 83 0 - 7.1-9.3 QD2 LEU 68 - HB3 PRO 358 far 0 87 0 - 8.4-18.2 HG LEU 65 - HB3 PRO 58 far 0 68 0 - 8.5-11.9 Violated in 20 structures by 2.77 A. Peak 8259 from fc12no.peaks (3.92, 2.39, 33.13 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.98: HA ALA 116 + HB2 PRO 58 OK 98 98 100 100 1.7-3.8 2.1/2132=75, 8252/1.8=69...(17) HA ALA 115 - HB2 PRO 58 far 0 81 0 - 5.9-8.4 HD2 PRO 98 - HB2 PRO 358 far 0 87 0 - 6.2-21.3 HA LEU 89 - HB2 PRO 58 far 0 83 0 - 7.4-9.3 HA ALA 116 - HB2 PRO 358 far 0 98 0 - 8.4-15.7 Violated in 0 structures by 0.00 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.01 A): 4 out of 10 assignments used, quality = 0.95: QD PHE 92 + HB2 PRO 58 OK 77 100 78 99 3.3-5.0 2.2/156=66, 3.8/168=54...(16) HZ PHE 92 + HB2 PRO 58 OK 60 60 100 100 1.3-2.3 2.2/156=66, 168=60...(17) HE22 GLN 59 + HB2 PRO 58 OK 33 99 35 94 2.5-6.6 866/3.0=48, 856/2132=44...(12) H LEU 96 + HB2 PRO 58 OK 25 93 38 70 4.3-7.8 8254/1.8=51...(6) HE22 GLN 59 - HB2 PRO 358 far 10 99 10 - 4.3-15.6 H LEU 96 - HB2 PRO 358 far 7 93 8 - 2.3-15.3 QD PHE 92 - HB2 PRO 358 far 0 100 0 - 5.7-11.8 HZ PHE 92 - HB2 PRO 358 far 0 60 0 - 7.0-13.5 HE22 GLN 107 - HB2 PRO 58 far 0 81 0 - 9.2-12.4 H PHE 50 - HB2 PRO 358 far 0 68 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.51 A): 1 out of 7 assignments used, quality = 0.68: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-2.7 2.3=100 HG2 PRO 58 - HB2 PRO 358 far 0 68 0 - 6.0-15.6 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 6.4-11.8 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 7.4-11.5 QG GLU 54 - HB2 PRO 358 far 0 60 0 - 7.7-16.2 HG3 GLU 67 - HB2 PRO 358 far 0 85 0 - 8.3-21.4 HG3 GLU 113 - HB2 PRO 358 far 0 97 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 8262 from fc12no.peaks (1.25, 2.39, 33.13 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.6-3.9 2138/1.8=92, 2.1/8259=76...(14) QB ALA 116 - HB2 PRO 358 far 0 100 0 - 5.8-12.2 Violated in 0 structures by 0.00 A. Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.07 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 - HB2 PRO 358 far 0 99 0 - 7.3-14.6 QD1 LEU 68 - HB2 PRO 58 far 0 99 0 - 10.0-12.2 Violated in 20 structures by 6.12 A. Peak 8270 from fc12no.peaks (0.27, 0.73, 27.63 ppm; 3.58 A increased from 3.01 A): 1 out of 7 assignments used, quality = 0.93: QD1 LEU 73 + QD1 LEU 87 OK 93 96 98 100 1.7-3.8 2.1/3133=63, 3110/2.1=53...(31) ?HB3 LEU 73 - QD1 LEU 87 poor 14 37 80 48 1.5-4.2 3110/2.1=15...(9) HB3 ARG 44 - QD1 LEU 87 far 0 71 0 - 4.4-8.0 QD2 LEU 62 - QD1 LEU 87 far 0 90 0 - 5.6-9.3 QD2 LEU 62 - QD1 LEU 387 far 0 90 0 - 7.0-11.7 QD1 LEU 73 - QD1 LEU 387 far 0 96 0 - 9.5-18.7 HB3 ARG 44 - QD1 LEU 387 far 0 71 0 - 9.9-25.1 Violated in 2 structures by 0.05 A. Peak 8271 from fc12no.peaks (-0.65, 0.73, 27.63 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 73 + QD1 LEU 87 OK 93 93 100 100 1.6-2.9 3134/2.1=86, 2.1/3115=76...(34) Violated in 0 structures by 0.00 A. Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.90 A): 3 out of 17 assignments used, quality = 0.94: QB LEU 84 + QD1 LEU 87 OK 83 97 85 100 2.9-5.3 2.5/3123=74...(19) HB2 LEU 86 + QD1 LEU 87 OK 51 99 58 90 1.5-5.6 3114/2.1=60...(7) QE MET 83 + QD1 LEU 87 OK 24 96 28 92 3.8-5.3 1635/3115=54...(10) QD LYS 80 - QD1 LEU 387 far 0 76 0 - 5.2-16.1 QB ARG 48 - QD1 LEU 87 far 0 83 0 - 5.2-7.6 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 5.3-9.1 HG2 ARG 70 - QD1 LEU 87 far 0 83 0 - 5.5-8.6 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 6.4-10.0 QB ARG 48 - QD1 LEU 387 far 0 83 0 - 7.2-21.7 QB LEU 84 - QD1 LEU 387 far 0 97 0 - 7.4-15.5 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 8.3-12.1 HG3 PRO 109 - QD1 LEU 87 far 0 90 0 - 9.1-11.3 HG2 ARG 70 - QD1 LEU 387 far 0 83 0 - 9.2-18.6 HB2 LEU 45 - QD1 LEU 387 far 0 97 0 - 9.2-27.5 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 9.3-11.4 HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.29 A): 2 out of 14 assignments used, quality = 0.82: HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.5-3.8 3.0/3097=55, 3128/2.1=53...(15) HA ARG 66 + QD1 LEU 87 OK 42 94 70 63 3.6-7.0 2431=21, 8248/3117=15...(11) HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 5.2-7.8 HA LYS 80 - QD1 LEU 87 far 0 99 0 - 5.3-7.2 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 6.3-10.1 HA GLU 113 - QD1 LEU 387 far 0 96 0 - 7.8-14.0 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 8.1-10.0 HA ARG 66 - QD1 LEU 387 far 0 94 0 - 8.6-16.0 HA GLU 113 - QD1 LEU 87 far 0 96 0 - 8.6-13.2 HD3 PRO 112 - QD1 LEU 387 far 0 85 0 - 8.7-17.0 HA LYS 80 - QD1 LEU 387 far 0 99 0 - 8.9-18.7 HA3 GLY 94 - QD1 LEU 387 far 0 99 0 - 9.2-24.2 HA LEU 45 - QD1 LEU 387 far 0 69 0 - 9.4-26.9 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 9.9-16.8 Violated in 1 structures by 0.02 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.62: HZ PHE 47 + QD1 LEU 87 OK 62 66 100 93 2.1-4.4 321/1123=34, 296/2.1=33...(12) HD1 TRP 72 - QD1 LEU 87 far 4 74 5 - 4.7-7.3 Violated in 0 structures by 0.00 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.84 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HB3 CYS 69 far 10 100 10 - 4.3-5.5 QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 9.3-10.9 Violated in 20 structures by 1.19 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 4.09 A increased from 3.85 A): 1 out of 2 assignments used, quality = 0.98: ?HB3 LEU 73 + HB2 CYS 69 OK 98 100 100 98 2.6-4.3 2555/3.0=73, 2559/1.8=67...(6) QD1 LEU 93 - HB2 CYS 69 far 0 100 0 - 8.9-11.7 Violated in 4 structures by 0.03 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.76 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 70 93 100 75 2.1-3.1 1931/2.1=33...(7) QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 6.4-9.6 QD1 LEU 45 - QD1 LEU 373 far 0 53 0 - 7.7-25.2 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 8278 from fc12no.peaks (1.82, 0.27, 26.98 ppm; 4.23 A increased from 3.38 A): 2 out of 8 assignments used, quality = 0.99: HG LEU 87 + QD1 LEU 73 OK 93 95 98 100 1.3-4.4 2.1/3115=77, 2.1/3110=69...(27) HG LEU 84 + QD1 LEU 73 OK 85 97 88 100 2.2-5.2 2.1/2997=97, 2993=89...(16) HB3 ARG 74 - QD1 LEU 73 poor 11 82 33 40 4.5-7.1 4.0/1929=39 HG LEU 86 - QD1 LEU 73 far 9 93 10 - 2.9-8.0 HG2 GLN 91 - QD1 LEU 73 far 0 73 0 - 7.9-11.0 HG3 PRO 112 - QD1 LEU 73 far 0 96 0 - 8.0-11.2 HB3 GLU 41 - QD1 LEU 73 far 0 77 0 - 8.4-11.7 HG LEU 86 - QD1 LEU 373 far 0 93 0 - 9.4-22.3 Violated in 0 structures by 0.00 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.12 A): 2 out of 7 assignments used, quality = 0.88: HA LEU 84 + QD1 LEU 73 OK 66 66 100 100 1.9-3.9 4.0/2997=65, 2.5/2939=61...(18) HA LYS 80 + QD1 LEU 73 OK 64 97 68 98 3.3-5.7 1639/1635=76...(8) HA ARG 66 - QD1 LEU 73 far 7 91 8 - 4.5-7.9 HD3 PRO 112 - QD1 LEU 73 far 0 82 0 - 8.0-9.4 HA LEU 45 - QD1 LEU 73 far 0 66 0 - 8.2-12.0 HA LEU 45 - QD1 LEU 373 far 0 66 0 - 8.5-27.4 HA LEU 62 - QD1 LEU 73 far 0 95 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 8280 from fc12no.peaks (1.00, 0.27, 26.98 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 73 OK 97 97 100 100 1.6-3.8 3110=70, 3134/2.1=70...(32) ?HB3 LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-3.1 1895=65, 1896/2.1=55...(14) HG LEU 65 - QD1 LEU 73 far 0 66 0 - 6.9-10.4 QD2 LEU 87 - QD1 LEU 373 far 0 97 0 - 8.0-18.4 Violated in 0 structures by 0.00 A. Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.3-4.1 2261=90, 8196/8282=67...(28) QD2 LEU 62 - QD1 LEU 365 far 12 99 13 - 3.2-7.0 QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 7.1-9.1 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 9.1-11.2 Violated in 1 structures by 0.00 A. Peak 8282 from fc12no.peaks (0.91, 0.75, 26.34 ppm; 3.63 A): 1 out of 13 assignments used, quality = 0.99: QG1 VAL 88 + QD1 LEU 65 OK 99 99 100 100 1.7-2.8 3146/3.1=54...(24) QD1 LEU 93 - QD1 LEU 65 far 0 78 0 - 4.8-7.4 QG1 VAL 88 - QD1 LEU 365 far 0 99 0 - 5.7-9.6 QD2 LEU 86 - QD1 LEU 65 far 0 76 0 - 6.4-8.4 HB3 LEU 96 - QD1 LEU 65 far 0 99 0 - 6.4-10.7 QD1 LEU 118 - QD1 LEU 65 far 0 85 0 - 7.0-8.8 HB3 LEU 96 - QD1 LEU 365 far 0 99 0 - 8.0-15.0 QD2 LEU 118 - QD1 LEU 65 far 0 100 0 - 8.2-10.0 QD1 LEU 93 - QD1 LEU 365 far 0 78 0 - 8.5-14.0 QG2 ILE 100 - QD1 LEU 65 far 0 95 0 - 9.1-11.3 QD2 LEU 118 - QD1 LEU 365 far 0 100 0 - 9.4-13.6 QD2 LEU 86 - QD1 LEU 365 far 0 76 0 - 9.4-16.0 Violated in 0 structures by 0.00 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.63 A increased from 4.11 A): 2 out of 7 assignments used, quality = 0.77: QB ALA 95 + QD1 LEU 65 OK 62 63 100 99 3.2-4.9 8168=63, 3232/3230=58...(13) QG ARG 66 + QD1 LEU 65 OK 39 99 40 98 4.1-6.7 942/946=64, 2412/8282=56...(10) QB ALA 95 - QD1 LEU 365 far 8 63 13 - 3.2-10.0 QG ARG 66 - QD1 LEU 365 far 5 99 5 - 4.4-10.2 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 7.4-9.3 HG12 ILE 100 - QD1 LEU 65 far 0 99 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 8284 from fc12no.peaks (1.83, 0.75, 26.34 ppm; 4.13 A): 1 out of 9 assignments used, quality = 0.99: HG2 GLN 91 + QD1 LEU 65 OK 99 99 100 100 1.7-3.9 8296/2.1=85, 1.8/3215=60...(11) HG3 PRO 112 - QD1 LEU 65 far 15 99 15 - 2.5-6.7 HG3 PRO 112 - QD1 LEU 365 far 0 99 0 - 5.0-10.8 HG2 GLN 91 - QD1 LEU 365 far 0 99 0 - 6.7-14.4 HG LEU 87 - QD1 LEU 65 far 0 81 0 - 6.7-8.2 HG LEU 84 - QD1 LEU 65 far 0 97 0 - 6.9-9.6 HG LEU 86 - QD1 LEU 65 far 0 73 0 - 7.8-10.2 HG LEU 84 - QD1 LEU 365 far 0 97 0 - 9.6-15.9 HB ILE 100 - QD1 LEU 65 far 0 92 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.71: HB3 PHE 92 + QD1 LEU 65 OK 71 71 100 100 1.4-3.0 1.8/8286=76, 2.5/2395=74...(15) HD3 ARG 66 - QD1 LEU 365 far 0 96 0 - 4.8-12.4 HD3 ARG 66 - QD1 LEU 65 far 0 96 0 - 5.0-8.4 HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 6.6-7.8 HB3 PHE 92 - QD1 LEU 365 far 0 71 0 - 7.6-11.0 Violated in 0 structures by 0.00 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.97: HB2 PHE 92 + QD1 LEU 65 OK 97 97 100 100 2.1-4.3 1.8/8285=77, 2.5/2395=74...(18) HD2 ARG 66 - QD1 LEU 65 far 6 76 8 - 4.0-8.1 HD2 ARG 66 - QD1 LEU 365 far 2 76 3 - 4.4-11.3 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 6.8-8.4 HB2 PHE 92 - QD1 LEU 365 far 0 97 0 - 8.4-12.0 Violated in 1 structures by 0.01 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 4.10 A increased from 3.45 A): 2 out of 7 assignments used, quality = 1.00: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 3.4-4.1 4.0=100 HA LEU 89 + QD1 LEU 65 OK 85 97 95 92 3.1-4.4 3168/8286=46...(7) HA ALA 116 - QD1 LEU 65 far 0 100 0 - 5.8-8.2 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 6.6-9.1 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 8.2-11.7 HA LEU 89 - QD1 LEU 365 far 0 97 0 - 8.9-13.2 HA LEU 65 - QD1 LEU 365 far 0 99 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.50 A): 1 out of 8 assignments used, quality = 0.89: HA PHE 92 + QD1 LEU 65 OK 89 89 100 100 1.5-3.5 3230=89, 3.0/2401=44...(20) HA GLU 90 - QD1 LEU 65 far 0 63 0 - 5.3-7.3 HA GLU 90 - QD1 LEU 365 far 0 63 0 - 6.1-16.1 HA PHE 92 - QD1 LEU 365 far 0 89 0 - 6.1-12.1 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 7.1-9.2 HA ARG 46 - QD1 LEU 365 far 0 60 0 - 7.9-20.2 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 8.4-14.6 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 8289 from fc12no.peaks (6.91, 0.75, 26.34 ppm; 3.91 A increased from 3.29 A): 1 out of 10 assignments used, quality = 0.96: QD PHE 92 + QD1 LEU 65 OK 96 96 100 100 2.3-4.1 2.5/8285=61, 2.5/8286=61...(21) HE22 GLN 59 - QD1 LEU 365 far 15 99 15 - 3.2-10.3 H PHE 50 - QD1 LEU 65 far 2 97 3 - 4.4-6.8 HZ PHE 92 - QD1 LEU 65 far 0 93 0 - 5.4-7.6 H PHE 50 - QD1 LEU 365 far 0 97 0 - 5.5-16.5 H LEU 96 - QD1 LEU 65 far 0 60 0 - 5.9-8.0 H LEU 96 - QD1 LEU 365 far 0 60 0 - 6.4-14.0 QD PHE 92 - QD1 LEU 365 far 0 96 0 - 7.0-9.1 HE22 GLN 59 - QD1 LEU 65 far 0 99 0 - 7.0-9.8 HZ PHE 92 - QD1 LEU 365 far 0 93 0 - 7.9-10.2 Violated in 2 structures by 0.01 A. Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.00 A): 3 out of 13 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.2-3.1 3.1=100 QG2 ILE 100 + QD1 LEU 96 OK 92 95 98 100 3.3-4.3 3465/2.1=83, 2.1/3463=60...(19) QD1 LEU 93 + QD1 LEU 96 OK 27 78 35 100 4.0-5.0 2.1/3318=84, 4.0/3332=55...(12) QD1 LEU 118 - QD1 LEU 96 far 8 85 10 - 3.9-6.0 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.6-6.7 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 7.0-8.1 QG2 ILE 100 - QD1 LEU 396 far 0 95 0 - 7.7-13.5 HB3 LEU 96 - QD1 LEU 396 far 0 99 0 - 8.0-14.5 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 8.1-16.5 QG1 VAL 88 - QD1 LEU 396 far 0 99 0 - 8.4-12.8 QD1 LEU 118 - QD1 LEU 396 far 0 85 0 - 9.0-16.2 QD2 LEU 86 - QD1 LEU 96 far 0 76 0 - 9.6-11.7 QD1 LEU 93 - QD1 LEU 396 far 0 78 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 8293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.61 A): 0 out of 6 assignments used, quality = 0.00: QQG VAL 104 - QD2 LEU 65 far 0 100 0 - 6.4-8.3 QD2 LEU 86 - QD2 LEU 65 far 0 82 0 - 7.3-8.8 QD1 ILE 100 - QD2 LEU 65 far 0 97 0 - 8.2-11.1 QQG VAL 104 - QD2 LEU 365 far 0 100 0 - 9.4-12.1 QD1 ILE 100 - QD2 LEU 365 far 0 97 0 - 9.7-12.7 Violated in 20 structures by 2.82 A. Peak 8294 from fc12no.peaks (1.30, 0.59, 25.69 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.72: HG3 GLN 91 + QD2 LEU 65 OK 72 73 100 100 1.8-3.3 1.8/8296=82, 3216=55...(10) HB3 LEU 62 - QD2 LEU 65 far 5 96 5 - 3.9-6.6 HB3 LEU 62 - QD2 LEU 365 far 2 96 3 - 4.3-10.9 QG2 THR 56 - QD2 LEU 365 far 0 82 0 - 5.1-11.9 QG2 THR 56 - QD2 LEU 65 far 0 82 0 - 5.8-8.6 HG3 GLN 91 - QD2 LEU 365 far 0 73 0 - 7.0-16.8 Violated in 0 structures by 0.00 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 4.84 A increased from 3.87 A): 3 out of 10 assignments used, quality = 0.94: QB ALA 95 + QD2 LEU 65 OK 89 99 90 100 2.6-5.0 8169=100, 8168/2.1=82...(16) QG ARG 66 + QD2 LEU 65 OK 30 91 38 87 4.8-6.9 4.3/947=54, 2413/2.1=38...(7) QG ARG 48 + QD2 LEU 65 OK 27 95 38 75 3.9-6.3 1987/2404=47, 777/779=35 QB ALA 95 - QD2 LEU 365 far 12 99 13 - 4.7-10.5 QG ARG 66 - QD2 LEU 365 far 9 91 10 - 4.0-11.9 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 5.9-7.7 QG ARG 48 - QD2 LEU 365 far 0 95 0 - 7.5-18.0 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 8.7-11.3 HG12 ILE 100 - QD2 LEU 65 far 0 59 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.51 A): 1 out of 11 assignments used, quality = 0.98: HG2 GLN 91 + QD2 LEU 65 OK 98 100 100 98 1.4-1.9 1.8/8294=64, 3214=54...(10) HG3 PRO 112 - QD2 LEU 365 far 2 94 3 - 4.1-11.9 QB ARG 66 - QD2 LEU 365 far 0 67 0 - 4.2-12.4 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 4.5-8.8 QB ARG 66 - QD2 LEU 65 far 0 67 0 - 5.3-6.0 HG LEU 87 - QD2 LEU 65 far 0 67 0 - 6.7-7.8 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 7.3-10.3 HG2 GLN 91 - QD2 LEU 365 far 0 100 0 - 8.2-15.4 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 8.4-11.3 HG LEU 84 - QD2 LEU 365 far 0 90 0 - 9.5-17.4 HB ILE 100 - QD2 LEU 65 far 0 82 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 - QD2 LEU 65 far 0 95 0 - 9.9-12.7 Violated in 20 structures by 7.35 A. Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.78 A): 1 out of 7 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.8 168=100, 3.0/937=55...(11) HA LEU 89 - QD2 LEU 65 far 0 82 0 - 5.0-6.6 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 7.6-9.9 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 7.8-10.6 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 8.0-11.6 HA LEU 89 - QD2 LEU 365 far 0 82 0 - 8.2-14.0 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 8.5-15.6 Violated in 0 structures by 0.00 A. Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 3.98 A): 0 out of 2 assignments used, quality = 0.00: H LEU 96 - QD2 LEU 65 far 0 62 0 - 5.7-8.2 H LEU 96 - QD2 LEU 365 far 0 62 0 - 8.4-14.3 Violated in 20 structures by 2.96 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 116 + QD1 LEU 62 OK 100 100 100 100 1.9-3.5 1619=99, 8139/3.1=40...(20) QB ALA 116 - QD1 LEU 362 far 7 100 8 - 2.8-6.7 HG3 GLN 91 - QD1 LEU 362 far 3 63 5 - 3.2-10.8 HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 4.9-10.4 Violated in 3 structures by 0.04 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.57 A): 0 out of 12 assignments used, quality = 0.00: QB ARG 66 - QD1 LEU 362 far 10 100 10 - 3.1-9.3 HG LEU 96 - QD1 LEU 62 far 7 89 8 - 3.3-8.6 QB ARG 66 - QD1 LEU 62 far 2 100 3 - 4.1-6.9 HG2 GLN 91 - QD1 LEU 362 far 0 85 0 - 4.2-9.5 HG LEU 96 - QD1 LEU 362 far 0 89 0 - 4.4-11.6 HG2 GLN 91 - QD1 LEU 62 far 0 85 0 - 5.9-9.3 HB3 PRO 109 - QD1 LEU 62 far 0 60 0 - 6.3-8.8 HG2 ARG 103 - QD1 LEU 62 far 0 73 0 - 8.2-14.7 HB3 PRO 109 - QD1 LEU 362 far 0 60 0 - 8.7-12.2 HB2 LEU 122 - QD1 LEU 62 far 0 98 0 - 9.2-13.4 HB2 LYS 80 - QD1 LEU 362 far 0 90 0 - 9.3-15.3 HB2 LYS 80 - QD1 LEU 62 far 0 90 0 - 9.7-13.8 Violated in 17 structures by 1.14 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.52 A): 3 out of 23 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 1.8-3.4 2266/2.1=53, 3792=45...(27) QB GLN 59 + QD1 LEU 62 OK 70 95 78 96 1.6-4.2 1620/1619=51...(23) QB GLN 59 + QD1 LEU 362 OK 56 95 70 84 1.5-7.7 2.5/2196=18, 881/4.7=16...(21) HB2 GLU 60 - QD1 LEU 362 far 11 60 18 - 3.1-10.6 HB3 PRO 58 - QD1 LEU 62 far 6 78 8 - 3.2-7.9 HB2 PRO 112 - QD1 LEU 362 far 5 100 5 - 3.2-6.1 QB GLU 67 - QD1 LEU 362 far 4 71 5 - 2.2-11.6 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 4.3-7.7 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.6-9.0 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 5.7-7.7 HB3 PRO 58 - QD1 LEU 362 far 0 78 0 - 6.0-10.9 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 6.1-13.2 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.4-9.0 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 6.5-9.7 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 6.7-10.6 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 6.9-11.3 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 7.5-16.0 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 8.0-15.2 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 8.3-13.6 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 8.3-10.7 HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 8.8-13.2 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 8.8-13.0 QB PRO 75 - QD1 LEU 362 far 0 99 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 4.20 A increased from 3.36 A): 3 out of 17 assignments used, quality = 1.00: HA GLU 113 + QD1 LEU 62 OK 100 100 100 100 1.8-4.6 3837=83, 3842/8301=67...(18) HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 2.5-4.1 4.0=100 HA LEU 62 + QD1 LEU 362 OK 32 93 38 90 3.8-6.5 779/2260=31, 146=23...(14) HA3 GLY 94 - QD1 LEU 362 far 12 99 13 - 2.9-13.2 HA GLU 113 - QD1 LEU 362 far 5 100 5 - 2.9-8.4 HD3 PRO 112 - QD1 LEU 62 far 5 97 5 - 4.6-6.5 HA ARG 66 - QD1 LEU 362 far 0 100 0 - 5.3-10.3 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 5.6-7.7 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 5.8-10.8 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 5.9-11.2 HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 6.0-13.4 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 6.4-8.5 HA VAL 104 - QD1 LEU 62 far 0 100 0 - 6.5-12.0 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 6.5-8.8 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 6.9-12.2 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 8.3-11.2 HA LYS 80 - QD1 LEU 362 far 0 100 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.78 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 90 - QD1 LEU 362 far 7 92 8 - 3.7-12.7 HB3 SER 111 - QD1 LEU 62 far 0 60 0 - 5.4-8.5 HA GLU 90 - QD1 LEU 62 far 0 92 0 - 6.0-9.9 HB3 SER 111 - QD1 LEU 362 far 0 60 0 - 7.1-11.7 HA ILE 100 - QD1 LEU 62 far 0 96 0 - 8.2-13.6 Violated in 20 structures by 2.88 A. Peak 8307 from fc12no.peaks (7.02, 0.48, 25.37 ppm; 4.05 A): 2 out of 6 assignments used, quality = 0.74: * QE PHE 92 + QD1 LEU 62 OK 62 63 100 99 1.7-3.8 1657/1619=55, ~147=47...(25) QE PHE 92 + QD1 LEU 362 OK 31 63 63 80 3.0-6.5 ~8215=51, 166/2260=16...(14) QD PHE 50 - QD1 LEU 362 far 7 100 8 - 2.1-8.7 QD PHE 50 - QD1 LEU 62 far 7 100 8 - 3.6-8.1 HD2 HIS 51 - QD1 LEU 62 far 0 90 0 - 6.2-14.1 HD2 HIS 51 - QD1 LEU 362 far 0 90 0 - 6.6-14.0 Violated in 0 structures by 0.00 A. Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.36: H GLN 59 + QD1 LEU 62 OK 36 83 45 96 3.5-5.5 2.9/2196=37, 840/1619=35...(21) H GLN 59 - QD1 LEU 362 poor 18 83 28 81 3.7-9.3 2.9/2196=21, 3.3/8303=15...(22) H GLU 53 - QD1 LEU 62 far 2 78 3 - 4.3-11.6 H GLN 101 - QD1 LEU 62 far 0 65 0 - 6.9-12.8 H GLU 53 - QD1 LEU 362 far 0 78 0 - 7.1-11.7 H GLN 101 - QD1 LEU 362 far 0 65 0 - 7.8-15.0 Violated in 15 structures by 0.66 A. Peak 8309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 8310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.36 A): 0 out of 7 assignments used, quality = 0.00: H ALA 115 - QD1 LEU 62 far 7 100 8 - 4.1-6.5 H ALA 115 - QD1 LEU 362 far 0 100 0 - 6.1-10.2 H VAL 104 - QD1 LEU 62 far 0 93 0 - 6.7-12.6 H ARG 70 - QD1 LEU 362 far 0 97 0 - 6.9-12.6 H GLY 121 - QD1 LEU 62 far 0 93 0 - 9.0-10.4 H VAL 104 - QD1 LEU 362 far 0 93 0 - 9.4-15.8 H ARG 70 - QD1 LEU 62 far 0 97 0 - 9.8-11.5 Violated in 20 structures by 1.43 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.40 A): 2 out of 8 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 99 100 100 100 1.7-4.6 899/3.1=70, 176/4.4=61...(13) H ALA 63 + QD1 LEU 362 OK 59 100 65 90 1.7-8.5 905=37, 904/2.1=22...(17) H HIS 51 - QD1 LEU 62 far 7 100 8 - 4.6-11.7 H HIS 51 - QD1 LEU 362 far 2 100 3 - 4.4-11.8 H GLU 90 - QD1 LEU 362 far 0 76 0 - 5.2-11.4 H GLU 90 - QD1 LEU 62 far 0 76 0 - 6.1-9.2 H THR 56 - QD1 LEU 62 far 0 99 0 - 8.3-12.1 H THR 56 - QD1 LEU 362 far 0 99 0 - 9.1-12.5 Violated in 2 structures by 0.03 A. Peak 8312 from fc12no.peaks (0.26, 0.74, 25.37 ppm; 2.72 A): 1 out of 4 assignments used, quality = 0.63: QD1 LEU 73 + QD1 LEU 84 OK 63 68 100 93 1.6-3.0 2.1/3067=41, 1918=27...(17) ?HB3 LEU 73 - QD1 LEU 84 far 4 36 10 - 2.7-4.8 QD1 LEU 73 - QD1 LEU 384 far 0 68 0 - 9.8-15.0 Violated in 2 structures by 0.05 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.52 A): 2 out of 12 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 46 60 98 78 2.5-3.1 1636=34, 1635/2997=20...(13) HG LEU 87 - QD1 LEU 84 far 0 99 0 - 4.3-5.0 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.9-8.1 HB3 ARG 74 - QD1 LEU 84 far 0 100 0 - 5.6-6.4 QB ARG 48 - QD1 LEU 384 far 0 83 0 - 6.1-20.7 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 6.6-8.9 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 7.8-19.0 HG LEU 87 - QD1 LEU 384 far 0 99 0 - 8.3-19.3 HG3 PRO 112 - QD1 LEU 384 far 0 85 0 - 8.8-15.1 QB ARG 48 - QD1 LEU 84 far 0 83 0 - 8.8-10.2 HB3 GLU 41 - QD1 LEU 384 far 0 99 0 - 9.2-28.1 Violated in 0 structures by 0.00 A. Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.51 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - QD1 LEU 84 far 0 93 0 - 6.6-8.1 HG2 PRO 112 - QD1 LEU 384 far 0 93 0 - 9.3-14.9 Violated in 20 structures by 3.70 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.97: HD3 PRO 75 + QD1 LEU 84 OK 97 100 100 97 1.8-2.5 2680=47, 1.8/3006=42...(12) HD3 ARG 70 - QD1 LEU 84 far 2 93 3 - 2.2-5.4 QD ARG 74 - QD1 LEU 84 far 0 89 0 - 5.7-6.7 HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 6.3-23.9 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 8.5-10.2 Violated in 1 structures by 0.03 A. Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.11 A): 0 out of 1 assignment used, quality = 0.00: HA MET 83 - QD1 LEU 84 far 0 100 0 - 4.4-4.9 Violated in 20 structures by 1.51 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.34 A): 0 out of 3 assignments used, quality = 0.00: HB2 SER 111 - QD1 LEU 84 far 0 100 0 - 6.5-10.5 HA3 GLY 110 - QD1 LEU 84 far 0 73 0 - 9.5-11.0 HB2 SER 111 - QD1 LEU 384 far 0 100 0 - 9.9-18.6 Violated in 20 structures by 5.41 A. Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.51 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 82 - QD1 LEU 84 far 0 100 0 - 6.2-7.0 HA GLN 91 - QD1 LEU 384 far 0 78 0 - 7.3-20.0 HA LEU 89 - QD1 LEU 84 far 0 96 0 - 8.6-9.5 Violated in 20 structures by 2.91 A. Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 - QD1 LEU 84 far 0 87 0 - 5.6-7.2 QD PHE 47 - QD1 LEU 384 far 0 87 0 - 7.2-17.5 Violated in 20 structures by 2.53 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 5.17 A increased from 4.35 A): 1 out of 3 assignments used, quality = 0.55: H LEU 87 + QD1 LEU 84 OK 55 60 100 92 4.6-5.3 4.6/3023=52...(6) H ARG 46 - QD1 LEU 384 far 0 100 0 - 6.1-24.9 H LEU 87 - QD1 LEU 384 far 0 60 0 - 8.5-17.5 Violated in 1 structures by 0.00 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.62 A increased from 3.41 A): 1 out of 2 assignments used, quality = 0.99: H ARG 70 + QD1 LEU 84 OK 99 100 100 99 2.5-3.5 3.0/2996=63, 990=52...(12) H LEU 73 - QD1 LEU 84 far 9 60 15 - 3.9-4.6 Violated in 0 structures by 0.00 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H GLN 71 - QD1 LEU 84 far 4 81 5 - 4.3-5.1 Violated in 20 structures by 1.05 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: H CYS 69 - QD1 LEU 84 far 9 95 10 - 4.0-5.6 H LEU 65 - QD1 LEU 84 far 0 65 0 - 7.6-8.9 Violated in 20 structures by 1.06 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.48 A): 1 out of 10 assignments used, quality = 1.00: HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 4.9-18.7 HA ALA 115 - QB ALA 116 far 0 96 0 - 5.0-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.0-6.7 HA LEU 65 - QB ALA 416 far 0 99 0 - 5.8-12.6 HA LEU 89 - QB ALA 416 far 0 97 0 - 7.5-12.1 HA ALA 116 - QB ALA 416 far 0 100 0 - 7.6-12.2 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.7-11.0 HA ALA 115 - QB ALA 416 far 0 96 0 - 9.4-14.8 QA GLY 106 - QB ALA 416 far 0 65 0 - 9.6-20.2 Violated in 0 structures by 0.00 A. Peak 8325 from fc12no.peaks (7.71, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8326 from fc12no.peaks (1.45, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8327 from fc12no.peaks (4.21, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8330 from fc12no.peaks (0.93, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8331 from fc12no.peaks (1.85, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8332 from fc12no.peaks (2.22, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8333 from fc12no.peaks (3.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8334 from fc12no.peaks (4.02, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8335 from fc12no.peaks (6.53, 6.55, 76.54 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8336 from fc12no.peaks (6.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8337 from fc12no.peaks (6.92, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8338 from fc12no.peaks (2.29, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8341 from fc12no.peaks (1.57, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8342 from fc12no.peaks (1.84, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8343 from fc12no.peaks (3.79, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8344 from fc12no.peaks (4.05, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8345 from fc12no.peaks (6.89, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8346 from fc12no.peaks (6.52, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Average quality of peak assignments : 0.836 Average number of used assignments : 1.138 Average rank of reference assignment: 1.007 Peaks with increased upper limit : 1118 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.56 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 11 2 8 H GLY 128 7.940 20 0 3 QA GLY 128 3.838 35 0 1 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 0 0 4 HB3 ASP 337 2.639 0 0 4 HA PRO 338 4.521 0 0 5 HB2 PRO 338 2.267 0 0 5 HB3 PRO 338 2.079 1 0 5 QG PRO 338 2.045 2 0 5 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 7 HA2 GLY 339 4.062 0 0 5 HA3 GLY 339 4.211 0 0 5 HA PRO 340 4.693 0 0 6 QB PRO 340 2.736 1 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 7 HD3 PRO 340 3.697 0 0 7 H GLU 341 7.963 3 0 14 HA GLU 341 4.466 1 0 8 HB2 GLU 341 2.051 2 0 5 HB3 GLU 341 1.796 5 0 5 HG2 GLU 341 2.316 1 0 5 HG3 GLU 341 2.194 1 0 5 H ALA 342 7.875 2 0 7 HA ALA 342 4.059 6 0 8 QB ALA 342 1.443 4 0 6 H ALA 343 7.858 3 0 8 HA ALA 343 4.047 5 0 7 QB ALA 343 1.609 5 0 10 H ARG 344 8.426 14 0 10 HA ARG 344 2.733 5 0 11 HB2 ARG 344 1.502 2 0 10 HB3 ARG 344 0.295 2 0 10 HG2 ARG 344 0.604 0 0 7 HG3 ARG 344 -0.750 4 0 7 HD2 ARG 344 3.183 5 0 8 HD3 ARG 344 2.608 5 0 8 HE ARG 344 8.632 4 0 7 H LEU 345 8.111 8 0 11 HA LEU 345 3.763 16 0 7 HB2 LEU 345 1.756 8 0 9 HB3 LEU 345 1.390 8 0 9 HG LEU 345 1.615 10 0 6 QD1 LEU 345 0.818 14 0 8 QD2 LEU 345 0.728 15 0 8 H ARG 346 7.543 10 0 9 HA ARG 346 3.980 16 0 8 QB ARG 346 1.924 7 0 6 QG ARG 346 1.647 4 0 4 QD ARG 346 3.254 9 0 11 H PHE 347 7.650 6 0 8 HA PHE 347 4.429 2 0 10 HB2 PHE 347 3.273 1 0 12 HB3 PHE 347 3.035 8 0 12 QD PHE 347 7.244 17 0 21 QE PHE 347 7.368 15 0 22 HZ PHE 347 7.180 12 0 13 H ARG 348 8.370 10 0 9 HA ARG 348 3.834 5 0 9 QB ARG 348 1.783 4 0 9 QG ARG 348 1.618 4 0 6 QD ARG 348 2.841 6 0 3 HE ARG 348 9.927 4 0 4 H CYS 349 8.028 9 0 8 HA CYS 349 4.529 1 0 4 HB2 CYS 349 3.081 3 0 4 HB3 CYS 349 2.883 3 0 4 H PHE 350 6.894 10 0 6 HA PHE 350 4.141 11 0 5 HB2 PHE 350 3.259 9 0 8 HB3 PHE 350 2.614 10 0 8 QD PHE 350 7.023 17 1 17 QE PHE 350 7.291 20 1 13 H HIS 351 7.725 8 0 5 HA HIS 351 4.724 1 0 5 HB2 HIS 351 2.961 10 0 5 HB3 HIS 351 2.874 11 0 5 HD2 HIS 351 7.036 4 0 2 HE1 HIS 351 8.158 7 0 4 H TYR 352 8.296 12 0 7 HA TYR 352 4.101 22 0 7 QB TYR 352 2.784 9 2 10 QD TYR 352 6.816 24 3 14 QE TYR 352 6.541 25 4 21 H GLU 353 8.449 8 0 9 HA GLU 353 4.233 12 0 6 HB2 GLU 353 1.973 9 0 10 HB3 GLU 353 1.791 12 0 10 QG GLU 353 2.152 16 0 9 H GLU 354 8.438 15 0 7 HA GLU 354 3.831 8 0 5 QB GLU 354 2.017 4 0 4 QG GLU 354 2.264 11 0 4 H ALA 355 8.401 9 0 9 QB ALA 355 1.433 10 1 5 H THR 356 7.716 8 0 10 HA THR 356 4.253 10 1 4 HB THR 356 4.290 10 0 9 QG2 THR 356 1.283 15 2 13 HA2 GLY 357 4.208 3 1 5 HA PRO 358 4.609 5 1 10 HB2 PRO 358 2.393 19 0 17 HB3 PRO 358 2.074 18 0 17 HG2 PRO 358 2.261 11 1 14 HG3 PRO 358 2.195 6 0 14 HD2 PRO 358 4.091 11 3 13 H GLU 360 8.578 11 0 7 HA GLU 360 4.223 14 0 9 HB2 GLU 360 2.125 22 0 7 HB3 GLU 360 2.004 9 0 7 HG2 GLU 360 2.406 7 0 9 HG3 GLU 360 2.354 11 0 9 H ALA 361 7.789 12 2 10 HA ALA 361 4.316 19 0 9 QB ALA 361 1.893 27 1 13 HA LEU 362 3.781 16 1 17 HB2 LEU 362 1.753 13 3 19 HB3 LEU 362 1.314 8 1 19 HA ALA 363 4.101 4 0 4 QB ALA 363 1.549 12 1 4 H GLN 364 8.129 9 0 9 HA GLN 364 4.120 14 0 9 HB2 GLN 364 2.283 8 0 11 HB3 GLN 364 2.140 26 0 11 HG2 GLN 364 2.726 11 0 11 HG3 GLN 364 2.482 11 0 11 HE21 GLN 364 7.652 13 0 7 HE22 GLN 364 6.870 13 0 7 H LEU 365 8.628 15 0 13 HA LEU 365 3.917 7 0 14 HB2 LEU 365 1.946 9 0 13 HB3 LEU 365 1.349 10 0 13 HG LEU 365 0.976 9 0 10 QD1 LEU 365 0.752 23 0 36 QD2 LEU 365 0.598 24 0 36 H ARG 366 8.675 14 0 9 HA ARG 366 3.800 25 0 8 QB ARG 366 1.861 10 0 10 QG ARG 366 1.591 10 0 9 HD2 ARG 366 3.089 19 0 3 HD3 ARG 366 3.038 20 0 3 H GLU 367 7.387 13 0 9 HA GLU 367 4.212 12 0 7 QB GLU 367 2.121 22 0 7 HG2 GLU 367 2.374 11 0 11 HG3 GLU 367 2.254 10 0 11 H LEU 368 8.514 25 0 14 HA LEU 368 4.067 5 0 12 HB2 LEU 368 2.162 7 0 12 HB3 LEU 368 1.515 4 0 12 HG LEU 368 2.039 9 0 9 QD1 LEU 368 1.047 18 0 19 QD2 LEU 368 0.967 15 0 19 H CYS 369 8.588 4 0 10 HA CYS 369 3.116 0 0 10 HB2 CYS 369 2.601 2 0 22 HB3 CYS 369 2.508 7 0 22 H ARG 370 7.962 3 0 8 HA ARG 370 3.616 5 0 12 QB ARG 370 1.978 11 0 12 HG2 ARG 370 1.745 9 0 10 HG3 ARG 370 1.528 7 0 10 HD2 ARG 370 3.228 8 0 8 HD3 ARG 370 3.164 8 0 8 H GLN 371 8.308 11 0 10 HA GLN 371 3.978 6 0 8 QB GLN 371 2.140 8 0 6 HG2 GLN 371 2.706 5 0 9 HG3 GLN 371 2.449 4 0 9 HE21 GLN 371 7.863 6 0 8 HE22 GLN 371 6.725 6 0 8 H TRP 372 7.345 2 0 10 HA TRP 372 4.888 0 0 7 HB2 TRP 372 3.321 1 0 12 HB3 TRP 372 2.763 2 0 12 HD1 TRP 372 7.177 2 0 6 HE3 TRP 372 7.113 4 0 10 HE1 TRP 372 10.324 3 0 4 HZ3 TRP 372 7.099 3 0 14 HZ2 TRP 372 7.364 6 0 6 HH2 TRP 372 7.397 7 0 8 H LEU 373 7.992 2 0 11 HA LEU 373 3.235 0 0 8 HB2 LEU 373 1.257 2 0 14 HB3 LEU 373 0.972 7 0 14 HG LEU 373 0.790 2 0 8 QD1 LEU 373 0.281 13 0 26 QD2 LEU 373 -0.640 13 0 26 H ARG 374 8.350 4 0 12 HA ARG 374 4.132 3 0 10 HB2 ARG 374 1.921 1 0 13 HB3 ARG 374 1.798 3 0 13 QG ARG 374 1.586 8 0 6 QD ARG 374 3.195 2 0 3 HA PRO 375 4.349 5 0 8 QB PRO 375 2.088 4 0 16 QG PRO 375 1.986 8 0 15 HD2 PRO 375 3.999 5 0 16 HD3 PRO 375 3.178 5 0 16 H GLU 376 9.829 5 0 15 HA GLU 376 4.193 3 0 3 QB GLU 376 1.990 2 0 6 HG2 GLU 376 2.387 0 0 8 HG3 GLU 376 2.284 1 0 8 H VAL 377 7.781 2 0 11 HA VAL 377 4.425 0 0 5 HB VAL 377 2.191 0 0 7 QG1 VAL 377 0.901 0 0 14 QG2 VAL 377 0.884 2 0 14 H ARG 378 8.027 2 0 12 HA ARG 378 4.631 1 0 6 HB2 ARG 378 1.703 1 0 13 HB3 ARG 378 1.528 1 0 13 HG2 ARG 378 1.769 1 0 10 HG3 ARG 378 1.479 1 0 10 HD2 ARG 378 3.063 5 0 8 HD3 ARG 378 2.772 2 0 8 H SER 379 8.542 3 0 10 HA SER 379 4.445 0 0 7 HB2 SER 379 4.445 1 0 9 HB3 SER 379 3.996 3 0 9 H LYS 380 9.093 10 0 11 HA LYS 380 3.790 11 0 12 HB2 LYS 380 1.873 10 0 12 HB3 LYS 380 1.498 10 0 12 HG2 LYS 380 1.622 4 0 11 HG3 LYS 380 1.168 7 0 11 QD LYS 380 1.742 9 0 9 HE2 LYS 380 3.081 11 0 9 HE3 LYS 380 2.984 10 0 9 H GLU 381 8.707 14 0 12 HA GLU 381 3.833 7 0 9 HB2 GLU 381 2.013 15 0 5 HB3 GLU 381 1.939 15 0 5 HG2 GLU 381 2.417 8 0 8 HG3 GLU 381 2.220 4 0 8 H GLN 382 7.849 10 0 10 HA GLN 382 3.952 8 0 4 QB GLN 382 1.998 1 0 7 QG GLN 382 2.445 4 0 7 H MET 383 8.241 4 0 9 HA MET 383 3.662 6 0 9 HB2 MET 383 2.220 5 0 14 HB3 MET 383 1.664 3 0 14 HG2 MET 383 2.595 5 0 14 HG3 MET 383 2.149 2 0 14 QE MET 383 1.774 10 0 21 H LEU 384 8.048 4 0 11 HA LEU 384 3.763 5 0 14 QB LEU 384 1.756 17 0 11 HG LEU 384 1.819 5 0 5 QD1 LEU 384 0.738 20 0 32 H GLU 385 7.872 13 0 8 HA GLU 385 4.073 4 0 14 QB GLU 385 2.122 4 0 10 HG2 GLU 385 2.390 6 0 10 HG3 GLU 385 2.259 3 0 10 H LEU 386 7.190 8 0 9 HA LEU 386 4.190 6 0 7 HB2 LEU 386 1.765 2 0 10 HB3 LEU 386 1.338 2 0 10 HG LEU 386 1.806 2 0 8 QD1 LEU 386 0.667 8 0 16 QD2 LEU 386 0.888 15 0 16 H LEU 387 7.569 7 0 17 HA LEU 387 4.495 4 0 9 HB2 LEU 387 2.327 5 0 15 HB3 LEU 387 1.690 1 0 15 HG LEU 387 1.809 3 0 13 QD1 LEU 387 0.738 12 0 27 QD2 LEU 387 0.999 15 0 27 H VAL 388 8.961 13 0 13 HA VAL 388 3.716 9 0 11 HB VAL 388 2.323 5 0 10 QG1 VAL 388 0.905 33 2 36 QG2 VAL 388 1.112 21 0 36 H LEU 389 8.509 17 0 11 HA LEU 389 3.935 12 0 16 HB2 LEU 389 2.266 7 0 12 HB3 LEU 389 1.333 5 0 12 HG LEU 389 1.732 7 0 6 QD1 LEU 389 0.814 15 0 21 QD2 LEU 389 0.736 14 0 21 H GLU 390 7.747 12 0 10 HA GLU 390 4.037 3 0 8 QB GLU 390 2.471 6 0 5 QG GLU 390 2.139 2 0 3 H GLN 391 7.918 11 0 6 HA GLN 391 3.969 9 0 5 QB GLN 391 1.685 4 0 14 HG2 GLN 391 1.838 8 0 10 HG3 GLN 391 1.279 7 0 10 HE21 GLN 391 6.673 7 0 8 HE22 GLN 391 6.443 4 0 8 H PHE 392 9.154 17 0 10 HA PHE 392 3.992 11 0 10 HB2 PHE 392 3.102 6 0 20 HB3 PHE 392 3.051 12 0 20 QD PHE 392 6.917 19 3 26 HZ PHE 392 6.891 15 1 11 H LEU 393 8.134 12 0 12 HA LEU 393 3.752 12 0 13 HB2 LEU 393 1.930 9 0 12 HB3 LEU 393 1.369 7 0 12 HG LEU 393 1.996 5 0 7 QD1 LEU 393 0.933 13 0 22 QD2 LEU 393 0.796 15 0 22 H GLY 394 7.775 15 0 7 HA2 GLY 394 3.757 4 0 5 HA3 GLY 394 3.788 4 0 5 H ALA 395 7.614 11 0 7 HA ALA 395 4.497 1 0 5 QB ALA 395 1.612 32 2 13 H LEU 396 6.934 14 0 11 HA LEU 396 4.066 15 0 11 HB2 LEU 396 1.544 9 0 21 HB3 LEU 396 0.918 11 1 21 HG LEU 396 1.874 8 0 13 QD1 LEU 396 0.540 21 0 41 QD2 LEU 396 -0.073 26 5 41 HA PRO 397 4.765 6 0 4 HB2 PRO 397 2.582 12 0 12 HB3 PRO 397 2.034 4 0 12 HG2 PRO 397 2.284 12 0 12 HG3 PRO 397 2.099 9 0 12 HD2 PRO 397 3.818 10 0 14 HD3 PRO 397 3.236 14 0 14 HA PRO 398 4.161 12 0 7 HB2 PRO 398 2.399 3 0 6 HB3 PRO 398 1.988 8 0 6 HG2 PRO 398 2.187 6 0 8 HG3 PRO 398 2.101 13 0 8 HD2 PRO 398 3.897 1 0 9 HD3 PRO 398 3.835 8 0 9 H GLU 399 9.547 7 0 13 HA GLU 399 4.151 5 0 4 QB GLU 399 2.045 8 0 8 QG GLU 399 2.338 11 0 10 H ILE 400 7.361 17 0 13 HA ILE 400 4.010 5 0 10 HB ILE 400 1.815 13 0 14 QG2 ILE 400 0.898 15 0 22 HG12 ILE 400 1.577 10 0 17 HG13 ILE 400 1.165 11 0 17 QD1 ILE 400 0.878 21 0 19 H GLN 401 8.498 16 0 13 HA GLN 401 3.561 12 0 13 HB2 GLN 401 2.056 12 0 13 HB3 GLN 401 1.950 12 0 13 HG2 GLN 401 2.374 12 0 17 HG3 GLN 401 2.052 9 0 17 HE21 GLN 401 7.621 12 0 12 HE22 GLN 401 6.714 12 0 12 H ALA 402 8.082 6 0 7 HA ALA 402 4.132 4 0 5 QB ALA 402 1.446 5 0 4 H ARG 403 7.356 10 0 11 HA ARG 403 4.182 6 0 7 HB2 ARG 403 1.995 2 0 12 HB3 ARG 403 1.916 1 0 12 HG2 ARG 403 1.833 6 0 11 HG3 ARG 403 1.744 6 0 11 QD ARG 403 3.244 4 0 8 H VAL 404 7.966 9 0 11 HA VAL 404 3.797 5 0 13 HB VAL 404 1.965 6 0 9 QQG VAL 404 0.870 16 0 39 H GLN 405 8.577 8 0 9 HA GLN 405 3.973 2 0 8 QB GLN 405 2.094 4 0 8 QG GLN 405 2.400 11 0 11 HE21 GLN 405 7.257 7 0 11 HE22 GLN 405 6.696 6 0 11 H GLY 406 8.067 4 0 5 QA GLY 406 3.951 4 0 2 H GLN 407 7.462 3 0 5 HA GLN 407 4.327 1 0 4 QB GLN 407 2.299 0 0 12 QG GLN 407 2.438 1 0 6 HE21 GLN 407 7.486 4 0 11 HE22 GLN 407 6.899 2 0 11 H ARG 408 8.017 2 0 7 HA ARG 408 4.315 3 0 8 HB2 ARG 408 1.764 0 0 6 HB3 ARG 408 1.710 0 0 6 QG ARG 408 1.528 2 0 5 HD2 ARG 408 3.271 1 0 5 HD3 ARG 408 3.145 0 0 5 HA PRO 409 4.462 2 0 5 HB2 PRO 409 1.990 6 0 18 HB3 PRO 409 1.886 2 0 18 HG2 PRO 409 2.105 2 0 16 HG3 PRO 409 1.749 3 0 16 HD2 PRO 409 3.661 0 0 12 HD3 PRO 409 3.599 1 0 12 H GLY 410 8.920 7 0 12 HA2 GLY 410 3.819 2 0 5 HA3 GLY 410 4.280 2 0 5 H SER 411 7.454 12 0 13 HA SER 411 5.020 4 0 13 HB2 SER 411 4.309 5 0 10 HB3 SER 411 3.993 6 0 10 HA PRO 412 3.979 14 0 12 HB2 PRO 412 2.097 15 2 18 HB3 PRO 412 1.908 9 0 18 HG2 PRO 412 2.536 14 2 11 HG3 PRO 412 1.822 13 2 11 HD2 PRO 412 4.133 10 0 20 HD3 PRO 412 3.806 10 0 20 H GLU 413 8.930 17 0 15 HA GLU 413 3.798 28 2 7 HB2 GLU 413 2.016 14 0 6 HB3 GLU 413 1.918 14 0 6 HG2 GLU 413 2.465 12 1 5 HG3 GLU 413 2.224 10 0 5 H GLU 414 7.829 7 0 9 HA GLU 414 4.087 11 0 7 QB GLU 414 2.113 6 0 10 HG2 GLU 414 2.390 5 0 9 HG3 GLU 414 2.270 6 0 9 H ALA 415 7.947 12 0 12 HA ALA 415 3.936 12 0 11 QB ALA 415 1.405 15 0 16 H ALA 416 8.507 23 0 6 HA ALA 416 3.924 17 0 11 QB ALA 416 1.247 24 2 22 H ALA 417 7.760 17 0 7 HA ALA 417 4.241 13 0 6 QB ALA 417 1.522 12 0 6 H LEU 418 7.833 8 0 10 HA LEU 418 4.192 5 0 9 HB2 LEU 418 2.120 5 0 16 HB3 LEU 418 1.466 4 0 16 HG LEU 418 1.934 5 0 8 QD1 LEU 418 0.930 10 0 24 QD2 LEU 418 0.913 11 0 24 H VAL 419 7.903 13 0 9 HA VAL 419 3.487 9 0 13 HB VAL 419 2.270 5 0 9 QG1 VAL 419 1.094 15 0 32 QG2 VAL 419 0.982 20 0 32 H ASP 420 8.391 8 0 9 HA ASP 420 4.562 2 0 9 HB2 ASP 420 2.804 8 0 7 HB3 ASP 420 2.719 10 0 7 H GLY 421 7.966 11 0 6 QA GLY 421 3.976 11 0 2 H LEU 422 7.645 7 0 10 HA LEU 422 4.310 5 0 7 HB2 LEU 422 1.848 6 0 13 HB3 LEU 422 1.569 2 0 13 HG LEU 422 1.934 7 0 7 QD1 LEU 422 0.867 8 0 23 QD2 LEU 422 0.866 8 0 23 H ARG 423 7.804 9 0 11 HA ARG 423 4.326 5 0 6 QB ARG 423 1.973 5 0 7 HG2 ARG 423 1.822 11 0 7 HG3 ARG 423 1.753 6 0 7 QD ARG 423 3.322 11 0 8 H ARG 424 8.002 6 0 8 HA ARG 424 4.366 5 0 5 HB2 ARG 424 1.897 5 0 5 HB3 ARG 424 1.799 2 0 5 QG ARG 424 1.680 2 0 5 QD ARG 424 3.221 4 0 3 H GLU 425 8.249 10 0 5 HA GLU 425 4.588 3 0 6 HB2 GLU 425 2.058 13 0 4 HB3 GLU 425 1.935 11 0 4 QG GLU 425 2.304 7 0 5 HA PRO 426 4.437 5 0 4 HB2 PRO 426 2.312 1 0 6 HB3 PRO 426 1.981 4 0 6 QG PRO 426 2.067 2 0 6 HD2 PRO 426 3.822 3 0 6 HD3 PRO 426 3.732 2 0 6 H GLY 427 8.491 2 0 6 QA GLY 427 3.967 0 0 2 H GLY 428 7.940 0 0 3 QA GLY 428 3.838 0 0 1 Peaks: selected : 5288 in n15no.peaks : 1293 in c13no.peaks : 3513 in c13ar.peaks : 281 in fc12no.peaks : 201 assigned : 4793 unassigned : 495 in n15no.peaks : 126 in c13no.peaks : 240 in c13ar.peaks : 45 in fc12no.peaks : 84 with diagonal assignment : 501 Cross peaks: with off-diagonal assignment : 4292 with unique assignment : 3336 with short-range assignment |i-j|<=1: 2855 with medium-range assignment 1<|i-j|<5 : 699 with long-range assignment |i-j|>=5: 738 Comparison with reference assignment: Cross peaks with reference assignment : 635 with identical reference assignment : 490 with compatible reference assignment : 632 with incompatible reference assignment : 3 with additional reference assignment : 1 with additional assignment : 3657