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; 4.46 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 3.1-4.3 1789=99, 2.1/1928=90...(19) Violated in 0 structures by 0.00 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 11 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.4-3.5 3.5=100 HA GLU 113 - H GLU 367 far 5 96 5 - 3.9-7.2 HA LEU 62 - H GLU 67 far 0 60 0 - 5.8-6.7 HA LEU 62 - H GLU 367 far 0 60 0 - 8.4-14.4 HD3 PRO 58 - H GLU 367 far 0 100 0 - 8.6-14.0 HD3 PRO 112 - H GLU 67 far 0 100 0 - 8.9-11.2 HA GLU 81 - H GLU 67 far 0 76 0 - 9.1-10.5 HA LYS 80 - H GLU 67 far 0 83 0 - 9.2-10.1 HA ARG 48 - H GLU 67 far 0 73 0 - 9.3-10.8 HD3 PRO 112 - H GLU 367 far 0 100 0 - 9.7-12.6 QA GLY 128 - H GLU 367 far 0 63 0 - 9.8-24.9 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.8 2.9=100 HA PRO 109 - H VAL 104 far 0 72 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.91: H ARG 44 + H ALA 43 OK 91 92 100 99 2.4-2.6 123=91, 716/1654=60...(9) 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 1 assignment used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.5-2.8 124=91, 4.6/710=40...(12) 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 3 assignments used, quality = 0.98: H ALA 43 + H ARG 44 OK 98 99 100 99 2.4-2.6 121=91, 1654/722=56...(9) H ALA 42 - H ARG 44 far 10 97 10 - 4.0-4.4 HE21 GLN 71 - H ARG 44 far 0 100 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + H LEU 45 OK 97 98 100 99 2.5-2.8 122=78, 715/4.6=37...(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 2.4-2.7 126=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 99 100 100 100 2.4-2.7 125=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 = 0.89: H ARG 44 + H ARG 46 OK 89 92 100 97 4.1-4.7 4.7/126=61, 3.0/663=60...(7) Violated in 2 structures by 0.00 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.89: HA GLU 41 + H ARG 44 OK 89 99 100 89 3.0-3.4 129/123=42, 3.6/579=39...(6) HA ALA 95 - H GLU 54 far 0 53 0 - 7.9-9.0 HA LEU 87 - H ARG 44 far 0 78 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.63: HA GLU 41 + H ALA 43 OK 63 92 100 69 3.5-4.4 160/121=69 Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.99 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.76: HA GLU 41 + H LEU 45 OK 76 100 100 76 4.2-4.9 160/124=76 HA LEU 87 - H LEU 45 far 0 65 0 - 9.5-11.5 Violated in 0 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 2.7-3.4 4.5=84, 2.7/674=76...(7) 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 1 assignment used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 99 2.2-2.5 136=91, 743/675=39...(6) 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 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 2 out of 5 assignments used, quality = 0.87: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 34 80 48 90 4.1-4.7 3.6/121=56, 3.0/579=49...(7) HA LEU 96 - H GLU 54 far 2 95 3 - 4.0-6.4 HA LEU 68 - H ARG 44 far 0 72 0 - 7.2-8.7 HA2 GLY 39 - H ARG 44 far 0 78 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.94: H CYS 49 + H ARG 48 OK 94 96 100 98 2.2-2.7 138=96, 4.6/747=34, 759/1958=25 Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.2-2.5 132=99, 675/743=42...(6) Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 1.8-3.0 4.7=91, 2.7/743=72...(9) 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 = 0.87: H ARG 48 + H CYS 49 OK 87 100 100 87 2.2-2.7 135=77, 747/763=29, 1958/759=22 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 3 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.1-2.4 141=100, 773/760=31...(9) HE22 GLN 64 - H CYS 49 far 0 78 0 - 9.5-11.5 QD PHE 92 - H CYS 49 far 0 71 0 - 9.8-10.6 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 2 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.4-4.6 4.6=100 H GLU 90 - H PHE 50 far 0 76 0 - 10.0-12.0 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, 760/773=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 3 assignments used, quality = 1.00: QD PHE 50 + H HIS 51 OK 97 97 100 100 1.7-3.3 75=92, 81/796=71...(7) HD2 HIS 51 + H HIS 51 OK 91 100 100 91 3.3-4.3 320=71, 4.0/782=49, 69/796=40 QE PHE 92 - H HIS 51 far 0 92 0 - 9.3-10.4 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 4 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 64 - H HIS 51 far 0 78 0 - 5.4-7.0 HE22 GLN 59 - H HIS 351 far 0 81 0 - 7.1-11.0 QD PHE 92 - H HIS 51 far 0 71 0 - 8.4-9.9 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 1 assignment used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 3.1-3.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 61 - H ARG 48 far 0 99 0 - 9.3-11.0 Violated in 20 structures by 5.03 A. Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 3.8-4.5 4.6=100 H THR 56 - H TYR 52 far 0 95 0 - 6.9-8.4 H THR 56 - H TYR 352 far 0 95 0 - 7.2-11.3 H ALA 63 - H TYR 52 far 0 100 0 - 9.3-11.1 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 2.7-4.3 2.3/791=87, 62=81...(7) QD TYR 52 - H TYR 352 far 0 92 0 - 8.2-10.5 Violated in 1 structures by 0.01 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + H GLU 53 OK 98 99 100 100 2.3-2.9 4.8=75, 3.7/2073=71...(9) QD TYR 52 - H GLU 353 far 5 99 5 - 4.8-9.7 Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 1 assignment used, quality = 0.89: HA HIS 51 + H TYR 52 OK 89 100 100 89 2.1-2.3 3.6=70, 3.0/2054=32...(4) Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.91: QD PHE 50 + H TYR 52 OK 91 92 100 99 3.5-5.1 278/1727=69, 75/4.6=55...(7) HD2 HIS 51 - H TYR 52 far 5 100 5 - 5.2-6.1 QE PHE 92 - H TYR 52 far 0 97 0 - 6.6-8.3 Violated in 2 structures by 0.03 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 2.0-2.7 154=96, 1707/3.0=64...(7) H THR 56 - H ALA 355 far 0 100 0 - 7.3-8.8 H HIS 51 - H ALA 355 far 0 100 0 - 9.1-16.3 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 2.0-2.7 153=100, 3.0/1707=65...(7) H ASP 120 - H THR 356 far 0 97 0 - 6.1-16.7 H ALA 55 - H THR 356 far 0 100 0 - 7.3-8.8 H ASP 120 - H THR 56 far 0 97 0 - 10.0-13.5 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 7 assignments used, quality = 1.00: HA ALA 55 + H THR 56 OK 92 100 100 92 3.2-3.6 3.6=61, 2.1/1707=50...(7) HB THR 56 + H THR 56 OK 91 97 100 94 2.2-3.3 110/3.0=52, 4.0=45...(9) 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 - 4.4-10.9 HA ALA 55 - H THR 356 far 0 100 0 - 6.3-10.1 HA THR 56 - H THR 356 far 0 65 0 - 6.4-9.5 HA LEU 122 - H THR 356 far 0 57 0 - 9.9-21.2 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 8 assignments used, quality = 0.94: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.7-2.9 3.0=100 HA GLU 53 + H ALA 55 OK 44 60 93 79 3.5-4.0 3.0/810=33, 721/4.7=26...(7) HB THR 56 - H ALA 55 far 2 63 3 - 3.8-5.8 HA THR 56 - H ALA 55 far 0 98 0 - 4.7-5.3 HA ALA 55 - H ALA 355 far 0 89 0 - 5.7-10.5 HB THR 56 - H ALA 355 far 0 63 0 - 5.8-10.9 HA THR 56 - H ALA 355 far 0 98 0 - 7.5-9.8 HA GLU 53 - H ALA 355 far 0 60 0 - 8.7-10.5 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 = 0.97: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-2.5 2.9=100 HA3 GLY 57 + H GLY 357 OK 66 92 90 80 2.8-11.7 1.8/2128=23, 2127=22...(10) Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.94: H GLU 54 + H GLY 57 OK 76 100 98 78 4.5-5.3 2.9/821=45, 1775/827=27...(6) H GLU 53 + H GLY 57 OK 74 98 100 76 3.6-4.9 2093/823=46, 1775/827=29...(5) H GLU 53 - H GLY 357 far 0 98 0 - 6.1-9.5 H GLU 54 - H GLY 357 far 0 100 0 - 6.8-10.4 Violated in 0 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.68: HA GLU 41 + H ARG 44 OK 68 79 100 86 3.0-3.4 3.6/579=40, 129/121=38...(6) HA ALA 95 - H GLU 54 far 0 76 0 - 7.9-9.0 HA LEU 87 - H ARG 44 far 0 60 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 5.35 A increased from 4.76 A): 2 out of 6 assignments used, quality = 0.99: H LEU 62 + H GLN 59 OK 97 97 100 100 4.8-5.3 2215/3.0=86, 875/3.6=59...(17) H LEU 62 + H GLN 359 OK 85 97 90 98 5.0-9.5 2215/833=37, 2214/3.1=35...(16) H GLN 64 - H GLN 359 far 10 100 10 - 3.5-9.4 H GLN 64 - H GLN 59 far 0 100 0 - 8.4-9.8 H LEU 93 - H GLN 59 far 0 100 0 - 8.6-10.0 H LEU 93 - H GLN 359 far 0 100 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.49 A increased from 4.23 A): 2 out of 5 assignments used, quality = 0.96: H ALA 61 + H GLN 59 OK 91 98 98 95 4.1-5.0 172/4.6=59, 872/3.6=57...(9) H ALA 61 + H GLN 359 OK 55 98 90 62 4.3-8.7 173/161=21, 872/169=19...(7) H ARG 123 - H GLN 59 far 0 99 0 - 8.2-12.7 H GLY 94 - H GLN 59 far 0 76 0 - 9.3-10.9 H GLY 94 - H GLN 359 far 0 76 0 - 9.9-13.3 Violated in 1 structures by 0.05 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 2 out of 11 assignments used, quality = 1.00: HE21 GLN 59 + H GLN 59 OK 97 98 100 99 2.2-4.1 829/5.1=52, 165=51...(17) HE21 GLN 59 + H GLN 359 OK 87 98 90 99 3.4-15.1 165=46, 1.7/167=39...(18) HE21 GLN 64 - H GLN 359 far 7 71 10 - 3.9-9.3 H GLY 57 - H GLN 59 far 0 97 0 - 6.0-6.6 H GLY 57 - H GLN 359 far 0 97 0 - 6.1-13.0 HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.3-9.5 H ALA 95 - H GLN 59 far 0 95 0 - 7.4-10.2 H ALA 95 - H GLN 359 far 0 95 0 - 7.8-11.2 HE21 GLN 101 - H GLN 59 far 0 99 0 - 8.3-10.5 H LEU 122 - H GLN 59 far 0 87 0 - 8.3-12.1 HE21 GLN 101 - H GLN 359 far 0 99 0 - 8.8-14.1 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 = 1.00: HE22 GLN 59 + H GLN 59 OK 96 97 100 99 3.1-4.9 167=51, 1.7/165=46...(18) HE22 GLN 59 + H GLN 359 OK 87 97 90 99 4.1-15.9 167=46, 1.7/165=42...(18) QD PHE 92 - H GLN 59 far 5 99 5 - 5.2-6.2 QD PHE 92 - H GLN 359 far 0 99 0 - 6.0-9.7 H LEU 96 - H GLN 59 far 0 97 0 - 6.4-8.1 H LEU 96 - H GLN 359 far 0 97 0 - 6.9-11.6 H PHE 50 - H GLN 359 far 0 60 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 2 out of 6 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 97 100 100 97 2.2-4.1 5.1/829=45, 163=41...(13) H GLN 59 + HE21 GLN 359 OK 88 100 90 98 3.4-15.1 163=37, 167/1.7=35...(17) H ALA 116 - HE21 GLN 59 far 2 97 3 - 4.7-7.2 H LEU 68 - HE21 GLN 359 far 0 87 0 - 5.7-10.6 H ALA 116 - HE21 GLN 359 far 0 97 0 - 7.2-16.6 H LEU 89 - HE21 GLN 359 far 0 95 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 8 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 0 99 0 - 4.5-13.0 HE21 GLN 59 - HE22 GLN 359 far 0 100 0 - 4.7-17.5 HE21 GLN 101 - HE22 GLN 359 far 0 100 0 - 6.9-15.9 H GLY 57 - HE22 GLN 359 far 0 100 0 - 7.6-16.5 H LEU 122 - HE22 GLN 59 far 0 71 0 - 7.8-12.5 H GLY 57 - HE22 GLN 59 far 0 100 0 - 8.0-10.6 H ALA 95 - HE22 GLN 59 far 0 99 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 2 out of 6 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 98 100 100 98 3.1-4.9 164=43, 165/1.7=43...(17) H GLN 59 + HE22 GLN 359 OK 88 100 90 98 4.1-15.9 165/1.7=39, 164=39...(19) H ALA 116 - HE22 GLN 59 far 7 97 8 - 4.6-7.7 H LEU 68 - HE22 GLN 359 far 2 87 3 - 4.8-10.1 H ALA 116 - HE22 GLN 359 far 0 97 0 - 7.1-17.0 H LEU 89 - HE22 GLN 359 far 0 95 0 - 8.8-14.2 Violated in 0 structures by 0.00 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 359 far 0 92 0 - 3.9-10.9 HE22 GLN 59 - HE21 GLN 359 far 0 85 0 - 4.7-17.5 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 5.6-7.5 H LEU 96 - HE21 GLN 359 far 0 100 0 - 6.5-13.4 H LEU 96 - HE21 GLN 59 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.5-3.6 3.6=100 HA PRO 58 + H GLN 359 OK 87 100 90 96 3.9-13.2 2.3/2176=32, 3.8/836=29...(15) Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 5.11 A increased from 4.54 A): 2 out of 3 assignments used, quality = 0.95: HA3 GLY 57 + H GLN 59 OK 82 92 100 89 4.5-5.3 1.8/831=50, 3.7/832=39...(7) HA3 GLY 57 + H GLN 359 OK 75 92 90 91 4.6-14.3 1.8/831=48, 3.7/832=36...(8) HA PHE 47 - H GLN 359 far 0 98 0 - 9.0-14.9 Violated in 2 structures by 0.02 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 4.5-4.9 175=93, 177/174=85...(12) H LEU 62 - H GLU 360 far 5 95 5 - 5.3-7.9 H GLN 64 - H GLU 360 far 4 78 5 - 2.1-12.1 H GLN 64 - H GLU 60 far 0 78 0 - 6.5-7.5 H LEU 93 - H GLU 60 far 0 65 0 - 9.4-11.3 H LEU 93 - H GLU 360 far 0 65 0 - 9.7-11.0 Violated in 1 structures by 0.01 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.97: H ALA 61 + H GLU 60 OK 97 99 100 98 2.9-3.6 174=87, 2249/2250=30...(12) H ALA 61 - H GLU 360 far 0 99 0 - 3.9-7.6 H ARG 123 - H GLU 360 far 0 99 0 - 9.1-17.4 H GLY 94 - H GLU 60 far 0 78 0 - 9.2-11.3 Violated in 1 structures by 0.02 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 2.2-2.9 177=100, 882/892=54...(15) H GLN 64 - H ALA 61 far 0 100 0 - 4.7-5.8 H GLN 64 - H ALA 361 far 0 100 0 - 4.9-12.7 H LEU 62 - H ALA 361 far 0 100 0 - 6.2-8.6 H LEU 93 - H ALA 61 far 0 98 0 - 7.0-8.8 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 2.9-3.6 172=99, 862/4.5=33...(12) H GLU 60 - H ALA 361 far 0 100 0 - 3.9-7.6 Violated in 1 structures by 0.02 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 4.5-4.9 171=91, 172/177=88...(11) H GLU 60 - H LEU 362 far 5 98 5 - 5.3-7.9 H CYS 69 - H LEU 62 far 0 100 0 - 9.4-10.7 Violated in 1 structures by 0.01 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 7 assignments used, quality = 0.97: H ALA 63 + H LEU 62 OK 97 100 100 97 2.8-3.3 179=51, 178/177=45...(13) H ALA 117 - H LEU 362 far 0 60 0 - 4.6-13.4 H ALA 63 - H LEU 362 far 0 100 0 - 4.6-9.4 H ALA 117 - H LEU 62 far 0 60 0 - 7.8-10.1 H HIS 51 - H LEU 62 far 0 99 0 - 8.3-10.5 H GLU 90 - H LEU 62 far 0 90 0 - 9.5-10.5 H THR 56 - H LEU 62 far 0 92 0 - 9.9-11.7 Violated in 2 structures by 0.03 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 3 assignments used, quality = 0.98: H ALA 61 + H LEU 62 OK 98 100 100 98 2.2-2.9 173=84, 892/882=49...(15) H ALA 61 - H LEU 362 far 0 100 0 - 6.2-8.6 H GLY 94 - H LEU 62 far 0 92 0 - 6.9-8.3 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 3 assignments used, quality = 0.20: H ALA 61 + H ALA 63 OK 20 99 28 76 3.8-4.4 177/176=51, 3.5/389=42...(4) H ALA 61 - H ALA 363 far 0 99 0 - 5.2-10.5 H GLY 94 - H ALA 63 far 0 78 0 - 9.0-10.6 Violated in 20 structures by 0.80 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 3.01 A increased from 2.83 A): 2 out of 5 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 99 100 100 99 2.8-3.3 176=86, 177/178=40...(13) H GLN 64 + H ALA 63 OK 95 99 100 96 2.5-3.2 180=82, 911/900=49...(8) H GLN 64 - H ALA 363 far 0 99 0 - 4.6-13.9 H LEU 62 - H ALA 363 far 0 100 0 - 4.6-9.4 H LEU 93 - H ALA 63 far 0 97 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.90: H ALA 63 + H GLN 64 OK 90 99 100 91 2.5-3.2 900/911=54, 179=48...(8) H ALA 117 - H GLN 364 far 0 73 0 - 3.8-8.4 H ALA 63 - H GLN 364 far 0 99 0 - 4.6-13.9 H HIS 51 - H GLN 64 far 0 97 0 - 7.7-9.2 H THR 56 - H GLN 364 far 0 83 0 - 9.8-16.6 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 2.4-3.3 201=75, 931/909=35...(15) H ARG 66 - H GLN 64 far 0 65 0 - 4.0-4.7 H ARG 66 - H GLN 364 far 0 65 0 - 8.7-16.2 H LEU 65 - H GLN 364 far 0 83 0 - 9.0-16.2 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 5 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 - 5.8-8.0 HE22 GLN 64 - HE21 GLN 364 far 0 100 0 - 7.9-19.7 H PHE 50 - HE21 GLN 64 far 0 68 0 - 8.1-9.5 HZ PHE 92 - HE21 GLN 64 far 0 76 0 - 8.6-11.9 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 3 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 H LEU 122 - HE22 GLN 364 far 0 95 0 - 6.2-10.9 HE21 GLN 64 - HE22 GLN 364 far 0 99 0 - 7.9-19.7 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 6 assignments used, quality = 0.00: HA THR 56 - HE22 GLN 364 far 0 65 0 - 5.0-15.9 HB THR 56 - HE22 GLN 364 far 0 97 0 - 5.3-17.4 HB THR 56 - HE22 GLN 64 far 0 97 0 - 6.5-8.3 HA ALA 55 - HE22 GLN 364 far 0 100 0 - 7.3-16.6 HA THR 56 - HE22 GLN 64 far 0 65 0 - 7.5-10.4 HA LEU 122 - HE22 GLN 364 far 0 57 0 - 8.5-13.3 Violated in 20 structures by 1.95 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.57: HA ALA 61 + HE21 GLN 64 OK 57 63 98 93 2.6-4.5 2349/3.4=61, 2329/3.4=54...(6) HB THR 56 - HE21 GLN 364 far 0 100 0 - 5.3-16.4 HA ALA 61 - HE21 GLN 364 far 0 63 0 - 5.8-15.9 HB THR 56 - HE21 GLN 64 far 0 100 0 - 6.3-8.3 HA ALA 55 - HE21 GLN 364 far 0 98 0 - 8.7-15.8 HA LEU 122 - HE21 GLN 364 far 0 78 0 - 9.3-14.9 Violated in 2 structures by 0.00 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 2 out of 5 assignments used, quality = 0.99: QD PHE 92 + H LEU 62 OK 95 96 100 99 1.7-4.5 147/888=55, 106=46...(16) HE22 GLN 59 + H LEU 362 OK 79 90 90 98 1.3-11.6 866/2.9=57, ~843=47...(18) H LEU 96 - H LEU 62 far 0 100 0 - 5.7-8.0 HE22 GLN 59 - H LEU 62 far 0 90 0 - 5.8-8.2 QD PHE 92 - H LEU 362 far 0 96 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 5.24 A increased from 4.66 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 92 + H LEU 62 OK 98 99 100 100 1.4-5.3 166/888=64, 110/875=50...(18) QE PHE 92 + H LEU 362 OK 78 99 95 83 4.5-7.9 132=34, 162/1661=26...(10) Violated in 0 structures by 0.00 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 3.5-4.1 907/3.4=77, 908/3.4=76...(16) H LEU 62 - HE21 GLN 364 far 0 97 0 - 5.5-13.1 H LEU 62 - HE21 GLN 64 far 0 97 0 - 5.5-6.8 H GLN 64 - HE21 GLN 364 far 0 100 0 - 7.6-17.5 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 9.0-10.6 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 2 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 - 8.5-10.3 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 0 assignments used, quality = 0.00: Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 - HE21 GLN 71 far 0 57 0 - 6.6-8.6 HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 9.2-10.2 Violated in 20 structures by 2.66 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + H GLN 71 OK 99 100 100 100 2.4-2.7 225=99, 2341/275=48...(6) QE PHE 47 - H GLN 71 far 0 87 0 - 7.5-8.5 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 8.9-10.3 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 = 0.91: H CYS 69 + H ARG 70 OK 91 96 100 95 2.4-2.9 198=84, 984/2551=35...(5) 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): 1 out of 4 assignments used, quality = 0.92: H GLU 67 + H ARG 70 OK 92 99 100 93 4.4-4.9 3.0/196=78, 199/194=39...(7) QE PHE 47 - H ARG 70 far 0 95 0 - 5.5-6.8 HH2 TRP 72 - H ARG 70 far 0 90 0 - 6.9-8.5 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 7.9-9.3 Violated in 1 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 = 0.85: HA GLU 67 + H ARG 70 OK 85 97 100 87 3.3-3.9 3.0/195=49, 220/222=40...(5) Violated in 0 structures by 0.00 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.7-2.8 2.9=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 = 0.92: H ARG 70 + H CYS 69 OK 92 95 100 97 2.4-2.9 194=90, 4.6/984=37...(5) H LEU 73 - H CYS 69 far 0 89 0 - 5.3-5.9 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.96: H GLU 67 + H CYS 69 OK 87 99 100 88 3.3-3.9 963/959=54, 3.5/8158=41...(6) QE PHE 47 + H CYS 69 OK 67 95 73 98 3.7-4.7 2.2/200=60, 91=59...(9) HH2 TRP 72 - H CYS 69 far 0 90 0 - 6.0-7.5 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 7.5-8.9 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 1 assignment used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 99 2.3-3.9 2.2/91=66, 96=55...(11) 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 5 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 2.4-3.3 181=83, 909/931=45...(15) H LEU 62 - H LEU 65 far 0 93 0 - 4.4-5.5 H LEU 93 - H LEU 65 far 0 100 0 - 7.4-9.2 H LEU 62 - H LEU 365 far 0 93 0 - 8.0-12.2 H GLN 64 - H LEU 365 far 0 100 0 - 9.0-16.2 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 5 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 3.7-4.4 180/201=78, 3.6/203=62...(8) H ALA 117 - H LEU 365 far 0 87 0 - 6.0-10.2 H ALA 63 - H LEU 365 far 0 93 0 - 7.1-13.6 H HIS 51 - H LEU 65 far 0 89 0 - 7.9-9.3 H GLU 90 - H LEU 65 far 0 100 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 4.18 A increased from 3.93 A): 1 out of 8 assignments used, quality = 0.91: HA LEU 62 + H LEU 65 OK 91 92 100 99 3.4-4.2 2368/936=54, 3.6/202=49...(10) HA ARG 66 - H LEU 65 far 0 100 0 - 5.1-5.3 HA GLU 113 - H LEU 365 far 0 100 0 - 5.6-7.8 HD3 PRO 58 - H LEU 365 far 0 85 0 - 7.4-10.9 HD3 PRO 112 - H LEU 65 far 0 97 0 - 8.4-10.1 HA3 GLY 94 - H LEU 65 far 0 99 0 - 9.2-11.0 HA LEU 62 - H LEU 365 far 0 92 0 - 9.5-12.8 HA GLU 113 - H LEU 65 far 0 100 0 - 10.0-11.7 Violated in 2 structures by 0.02 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 8 assignments used, quality = 1.00: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.5-3.6 3.6=100 HA ALA 63 + H LEU 65 OK 86 97 95 94 4.1-4.8 3.6/201=60, 2.1/934=53...(4) HA GLU 114 - H LEU 365 far 0 71 0 - 6.5-11.5 HA PHE 50 - H LEU 65 far 0 60 0 - 7.1-8.5 HA ALA 63 - H LEU 365 far 0 97 0 - 7.3-15.2 HD2 PRO 58 - H LEU 365 far 0 81 0 - 8.9-12.1 HA TYR 52 - H LEU 65 far 0 97 0 - 9.4-11.7 HD2 PRO 112 - H LEU 65 far 0 81 0 - 9.5-11.1 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 2.8-2.9 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 7.1-9.0 HA ALA 116 - H LEU 365 far 0 100 0 - 7.7-9.3 HA ALA 116 - H LEU 65 far 0 100 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.90: HA ALA 61 + H LEU 65 OK 90 90 100 99 3.3-4.6 3665=80, 2330/931=62...(6) HA ALA 61 - H LEU 365 far 0 90 0 - 9.4-15.6 HB2 SER 111 - H LEU 365 far 0 98 0 - 9.8-14.0 HB THR 56 - H LEU 365 far 0 97 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.58 A increased from 4.31 A): 1 out of 5 assignments used, quality = 0.94: H GLN 64 + H ARG 66 OK 94 100 100 95 4.0-4.7 3.6/213=67, 181/4.6=61...(7) H LEU 62 - H ARG 66 far 0 93 0 - 5.5-6.2 H LEU 62 - H ARG 366 far 0 93 0 - 7.9-12.3 H LEU 93 - H ARG 66 far 0 100 0 - 8.5-10.1 H GLN 64 - H ARG 366 far 0 100 0 - 8.7-16.2 Violated in 2 structures by 0.01 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.3-2.7 210=96, 952/941=53...(12) QE PHE 47 - H ARG 66 far 0 83 0 - 4.2-5.1 HH2 TRP 72 - H ARG 66 far 0 98 0 - 8.2-10.1 H GLU 67 - H ARG 366 far 0 100 0 - 9.9-17.7 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 = 0.99: H ARG 66 + H GLU 67 OK 99 99 100 100 2.3-2.7 209=99, 941/952=54...(13) H ARG 66 - H GLU 367 far 0 99 0 - 9.9-17.7 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 9 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 62 + H ARG 66 OK 66 92 85 84 3.3-4.3 203/4.6=27, 4.0/948=25...(12) HA GLU 113 - H ARG 366 far 0 100 0 - 4.5-5.8 HD3 PRO 112 - H ARG 66 far 0 97 0 - 7.0-8.8 HA LEU 62 - H ARG 366 far 0 92 0 - 8.5-12.3 HA GLU 113 - H ARG 66 far 0 100 0 - 8.9-10.9 HD3 PRO 58 - H ARG 366 far 0 85 0 - 9.1-12.6 HA LYS 80 - H ARG 66 far 0 99 0 - 9.2-10.1 HA ARG 66 - H ARG 366 far 0 100 0 - 10.0-16.1 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 5 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.5-3.6 3.6=100 HA GLN 59 - H ARG 366 far 0 73 0 - 6.6-10.4 HA LEU 89 - H ARG 66 far 0 100 0 - 6.7-8.8 HA GLN 59 - H ARG 66 far 0 73 0 - 7.7-8.7 HA ALA 116 - H ARG 366 far 0 99 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.95 A increased from 3.72 A): 1 out of 6 assignments used, quality = 0.97: HA ALA 63 + H ARG 66 OK 97 100 100 97 3.2-4.0 2319=79, 3.6/208=43...(8) HA GLN 64 - H ARG 66 far 16 90 18 - 4.0-5.1 HA GLU 114 - H ARG 366 far 0 89 0 - 5.8-10.0 HA ALA 63 - H ARG 366 far 0 100 0 - 6.0-14.8 HD2 PRO 112 - H ARG 66 far 0 60 0 - 8.0-9.8 HD2 PRO 112 - H ARG 366 far 0 60 0 - 9.1-10.7 Violated in 1 structures by 0.00 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 2 out of 9 assignments used, quality = 0.91: HA GLN 64 + H GLU 67 OK 74 99 100 75 3.3-3.8 2454/950=36...(4) HA ALA 63 + H GLU 67 OK 66 97 85 81 3.3-4.4 213/209=46, 2.1/953=19...(7) HA GLU 114 - H GLU 367 far 0 71 0 - 5.5-7.6 HA ALA 63 - H GLU 367 far 0 97 0 - 7.3-17.2 HD2 PRO 112 - H GLU 367 far 0 81 0 - 8.7-11.0 HA ARG 74 - H GLU 67 far 0 83 0 - 9.7-11.4 HA PHE 50 - H GLU 67 far 0 60 0 - 9.7-11.1 HD2 PRO 58 - H GLU 367 far 0 81 0 - 9.7-15.0 HD2 PRO 112 - H GLU 67 far 0 81 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.9-2.9 3.0=100 HA GLU 60 - H GLU 367 far 0 63 0 - 6.9-16.9 HA GLU 60 - H GLU 67 far 0 63 0 - 8.7-9.7 HA LEU 118 - H GLU 367 far 0 100 0 - 9.7-12.3 HA2 GLY 57 - H GLU 367 far 0 95 0 - 9.8-15.9 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 96 2.2-2.5 963=80, 4.0/951=45...(7) H ALA 116 - H GLU 367 far 0 68 0 - 6.8-8.9 H LEU 89 - H GLU 67 far 0 73 0 - 8.0-10.0 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 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.9 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 6.0-6.8 QA GLY 121 - H GLN 371 far 0 92 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.95 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 4.4-4.9 2481=79, 196/222=68...(5) Violated in 1 structures by 0.00 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 3.5=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 2 assignments used, quality = 0.85: H ARG 70 + H GLN 71 OK 85 95 100 90 2.7-3.0 3.4/276=49, 4.6=42...(8) H LEU 73 - H GLN 71 far 16 89 18 - 3.9-4.4 Violated in 0 structures by 0.00 A. Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 2.1-2.4 224=100, 3453/1191=59...(11) H ARG 103 - H GLU 99 far 0 98 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.98: H GLU 99 + H ILE 100 OK 98 100 100 98 2.1-2.4 223=74, 1191/3453=49...(11) H GLU 99 - H ARG 103 far 0 99 0 - 5.9-6.5 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 2.4-2.7 193=94, 275/2341=46...(6) H TYR 52 - H ILE 100 far 0 73 0 - 7.6-9.1 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 8 assignments used, quality = 0.98: H LEU 73 + H TRP 72 OK 88 93 100 94 1.7-2.4 315=66, 750/228=30...(12) H VAL 104 + H ARG 103 OK 85 88 100 96 2.4-2.7 486=70, 3569/3568=28...(14) H ARG 70 - H TRP 72 far 0 90 0 - 3.8-4.0 H ARG 124 - H ARG 103 far 0 65 0 - 5.4-11.0 H ARG 124 - H ILE 100 far 0 60 0 - 5.6-10.9 H VAL 104 - H ILE 100 far 0 83 0 - 5.8-6.4 H GLU 41 - H TRP 72 far 0 92 0 - 7.9-8.6 H GLY 121 - H ARG 103 far 0 88 0 - 9.5-10.3 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 2.9=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.98: HB3 TRP 72 + H TRP 72 OK 98 100 100 98 2.2-2.6 2640=69, 1.8/229=68...(11) QB TYR 52 - H ILE 100 far 0 75 0 - 7.4-9.1 HB2 ASP 37 - H TRP 72 far 0 71 0 - 8.7-13.4 HD3 ARG 78 - H TRP 72 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.57 A increased from 3.36 A): 1 out of 3 assignments used, quality = 0.98: HB2 TRP 72 + H TRP 72 OK 98 100 100 99 3.4-3.7 1.8/228=76, 2645=70...(8) QD ARG 123 - H ILE 100 far 0 90 0 - 4.7-8.1 QD ARG 123 - H ARG 103 far 0 94 0 - 6.0-9.5 Violated in 2 structures by 0.02 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 2.7-2.9 458=81, 3.0/242=50...(9) H ALA 102 - H ILE 100 far 0 96 0 - 3.9-4.3 H GLY 106 - H ARG 103 far 0 99 0 - 4.9-5.4 H LEU 84 - H TRP 72 far 0 63 0 - 7.9-8.8 H GLY 106 - H ILE 100 far 0 97 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 1 out of 5 assignments used, quality = 0.93: H GLN 101 + H ILE 100 OK 93 95 100 98 2.3-2.6 454=84, 1136/235=37...(15) H GLN 101 - H ARG 103 far 0 92 0 - 3.9-4.2 H LEU 68 - H TRP 72 far 0 90 0 - 6.4-7.0 H GLY 127 - H ILE 100 far 0 83 0 - 8.7-19.6 H GLY 127 - H ARG 103 far 0 79 0 - 8.9-17.5 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 3.32 A increased from 2.95 A): 5 out of 18 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 98 98 100 100 3.7-3.8 2.1/235=71, 4.1=53...(20) QD1 ILE 100 + H ILE 100 OK 94 97 98 100 2.8-3.9 2.1/233=61, 3488=58...(20) QQG VAL 104 + H ARG 103 OK 79 81 100 97 3.1-3.3 3.3/486=50, 1211/458=33...(16) QD1 LEU 122 + H ARG 103 OK 57 75 90 84 3.3-4.2 3994=29, 4007/3560=23...(15) QD2 LEU 122 + H ARG 103 OK 34 73 58 81 3.5-5.0 2.1/3994=36...(12) ?HB3 LEU 73 - H TRP 72 poor 19 89 40 54 3.7-4.3 1004/291=43, 2555/247=9...(4) HB3 LEU 96 - H ILE 100 far 6 60 10 - 3.8-4.4 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.1-4.6 QD2 LEU 122 - H ILE 100 far 0 76 0 - 4.3-8.3 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.7-5.1 QD1 LEU 122 - H ILE 100 far 0 78 0 - 5.1-6.6 QD1 ILE 100 - H ARG 103 far 0 94 0 - 5.6-6.6 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.8-7.5 QD2 LEU 86 - H TRP 72 far 0 90 0 - 7.2-8.6 QG2 VAL 77 - H TRP 72 far 0 89 0 - 7.5-8.7 QD2 LEU 118 - H ARG 103 far 0 70 0 - 8.6-9.1 QG1 VAL 88 - H TRP 72 far 0 77 0 - 8.8-10.2 QG1 VAL 77 - H TRP 72 far 0 83 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 1.8-2.8 3490=70, 1.8/3492=62...(18) HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.7-6.3 HG3 LYS 80 - H TRP 72 far 0 89 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.46: QD1 LEU 96 + H ILE 100 OK 46 92 50 100 4.8-5.7 1609/4.1=59, 3463/235=58...(12) QD1 LEU 96 - H ARG 103 far 0 89 0 - 5.2-6.1 Violated in 20 structures by 0.64 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 3.06 A increased from 2.88 A): 1 out of 14 assignments used, quality = 0.99: HB ILE 100 + H ILE 100 OK 99 100 100 99 2.3-3.0 3495=59, 1136/454=45...(21) HG2 ARG 103 - H ARG 103 far 4 87 5 - 3.5-4.7 HB ILE 100 - H ARG 103 far 0 99 0 - 5.0-5.5 HG2 ARG 103 - H ILE 100 far 0 90 0 - 5.1-6.9 HG2 ARG 123 - H ILE 100 far 0 100 0 - 5.4-8.6 HG LEU 84 - H TRP 72 far 0 90 0 - 5.6-9.1 HG LEU 87 - H TRP 72 far 0 87 0 - 6.0-8.2 HB3 ARG 74 - H TRP 72 far 0 71 0 - 6.0-6.9 HG2 ARG 123 - H ARG 103 far 0 98 0 - 6.7-9.8 HB3 ARG 124 - H ARG 103 far 0 83 0 - 6.9-14.2 HB3 ARG 124 - H ILE 100 far 0 87 0 - 8.3-13.9 HB3 GLU 53 - H ILE 100 far 0 68 0 - 8.5-11.9 HG LEU 86 - H TRP 72 far 0 84 0 - 8.8-11.3 HB3 GLU 41 - H TRP 72 far 0 67 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.33 A increased from 3.14 A): 3 out of 8 assignments used, quality = 0.97: HG12 ILE 100 + H ILE 100 OK 92 100 93 100 1.9-4.0 3492=67, 1.8/233=66...(19) QB ALA 43 + H TRP 72 OK 43 51 100 85 2.8-3.9 1652=42, 1632/2.9=34...(8) QG ARG 74 + H TRP 72 OK 21 89 58 42 3.5-4.2 4.2/291=25, 1265/2671=21 ?HB3 LEU 73 - H TRP 72 poor 16 41 40 - 3.7-4.3 HB3 LEU 122 - H ARG 103 far 0 93 0 - 4.8-7.0 HG12 ILE 100 - H ARG 103 far 0 98 0 - 6.0-7.0 HB3 LEU 122 - H ILE 100 far 0 96 0 - 7.3-9.0 QG ARG 66 - H TRP 72 far 0 85 0 - 8.0-9.2 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 77 98 93 85 3.4-3.8 3455/3.9=27, 3496=27...(9) HD2 PRO 75 - H TRP 72 far 0 78 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 2 out of 7 assignments used, quality = 0.96: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.9-2.9 2.9=98, 3.0/3568=36...(11) HA GLU 99 + H ILE 100 OK 48 87 63 88 3.5-3.5 3.6=55, 2.5/3453=36...(5) HA PRO 98 - H ILE 100 far 0 97 0 - 4.2-4.7 HA GLU 99 - H ARG 103 far 0 90 0 - 4.6-5.5 HA PRO 98 - H ARG 103 far 0 99 0 - 5.6-6.6 HA ARG 103 - H ILE 100 far 0 89 0 - 7.1-7.8 HA LEU 118 - H ARG 103 far 0 71 0 - 9.0-10.2 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 9 assignments used, quality = 0.98: HD3 PRO 97 + H ILE 100 OK 93 99 95 99 3.2-3.6 2.3/3418=47, 3.0/246=46...(12) QD ARG 103 + H ARG 103 OK 79 99 80 100 2.8-4.3 3560=61, 3552/2.9=54...(16) HA LEU 73 - H TRP 72 far 0 95 0 - 4.5-4.9 HD2 ARG 70 - H TRP 72 far 0 90 0 - 4.5-6.4 QD ARG 103 - H ILE 100 far 0 97 0 - 6.3-7.8 HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.9-7.9 QD ARG 124 - H ARG 103 far 0 89 0 - 8.3-13.5 QD ARG 46 - H TRP 72 far 0 82 0 - 8.4-9.9 QD ARG 124 - H ILE 100 far 0 85 0 - 9.7-13.4 Violated in 1 structures by 0.01 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 17 assignments used, quality = 0.00: HB3 GLU 125 - H ARG 103 far 0 89 0 - 4.0-13.8 QB ARG 70 - H TRP 72 far 0 60 0 - 4.2-4.4 HB3 GLN 101 - H ARG 103 far 0 100 0 - 4.4-5.3 HB3 GLN 101 - H ILE 100 far 0 99 0 - 4.9-6.0 HB VAL 104 - H ARG 103 far 0 95 0 - 5.1-5.7 HB3 GLU 125 - H ILE 100 far 0 85 0 - 5.3-14.5 HG LEU 122 - H ARG 103 far 0 87 0 - 6.0-7.0 QB ARG 123 - H ILE 100 far 0 77 0 - 6.3-8.5 HG LEU 122 - H ILE 100 far 0 83 0 - 7.1-9.8 HB VAL 104 - H ILE 100 far 0 92 0 - 7.1-8.2 QB ARG 46 - H TRP 72 far 0 55 0 - 7.5-9.0 QB ARG 123 - H ARG 103 far 0 81 0 - 7.7-9.1 HB2 GLU 53 - H ILE 100 far 0 77 0 - 7.9-11.9 HB2 LEU 93 - H ARG 103 far 0 78 0 - 8.1-9.6 HB2 LEU 93 - H ILE 100 far 0 75 0 - 8.9-11.0 HB2 LEU 65 - H TRP 72 far 0 93 0 - 9.0-10.5 HG LEU 118 - H ARG 103 far 0 87 0 - 9.1-10.3 Violated in 20 structures by 1.03 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 9 assignments used, quality = 0.95: QB ALA 102 + H ARG 103 OK 95 100 100 96 2.7-3.0 1794=79, 3.0/230=45...(7) QB ALA 102 - H ILE 100 far 0 98 0 - 4.4-4.9 QB ALA 55 - H ILE 400 far 0 95 0 - 5.9-11.8 QB ALA 42 - H TRP 72 far 0 95 0 - 6.8-8.3 HB3 LEU 118 - H ARG 103 far 0 76 0 - 7.0-9.3 QB ALA 55 - H ARG 403 far 0 97 0 - 8.5-15.6 QB ALA 55 - H ILE 100 far 0 95 0 - 8.7-12.0 HB3 LEU 118 - H ILE 100 far 0 73 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 1 out of 7 assignments used, quality = 0.92: QG GLU 99 + H ILE 100 OK 92 93 100 98 1.9-3.2 2.1/3453=62, 3450=55...(8) HG2 GLN 101 - H ILE 100 far 0 78 0 - 4.2-6.6 QG GLU 99 - H ARG 103 far 0 90 0 - 5.2-6.4 HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.7-6.7 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.9-9.3 HB2 LEU 87 - H TRP 72 far 0 58 0 - 8.1-8.7 HB VAL 88 - H TRP 72 far 0 49 0 - 8.6-11.3 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 = 0.96: HA GLN 101 + H ARG 103 OK 96 97 100 100 3.8-4.0 3522=75, 3.6/230=66...(11) HA GLN 101 - H ILE 100 far 0 94 0 - 4.9-5.2 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.8-10.5 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 15 assignments used, quality = 1.00: HD2 PRO 97 + H ILE 100 OK 97 97 100 100 3.2-5.0 2.3/3418=85, 3.0/246=81...(11) HD3 PRO 98 + H ILE 100 OK 87 94 98 95 4.5-4.9 4.2/246=66, 3.6/3435=60...(5) HA VAL 104 + H ARG 103 OK 65 65 100 100 5.1-5.2 3.0/486=93, 3.6/495=65...(7) HA GLU 54 - H ILE 100 far 5 97 5 - 5.0-8.9 QA GLY 128 - H ARG 103 far 0 93 0 - 6.5-19.6 HD2 PRO 126 - H ARG 103 far 0 100 0 - 7.1-17.0 QA GLY 128 - H ILE 100 far 0 90 0 - 7.1-19.6 HD2 PRO 97 - H ARG 103 far 0 99 0 - 7.3-9.4 HA ARG 66 - H TRP 72 far 0 65 0 - 7.4-8.3 HD2 PRO 40 - H TRP 72 far 0 72 0 - 8.1-9.7 HD3 PRO 98 - H ARG 103 far 0 97 0 - 8.3-9.1 HA VAL 104 - H ILE 100 far 0 62 0 - 8.4-9.0 HA GLU 54 - H ARG 103 far 0 99 0 - 8.9-13.2 HD2 PRO 126 - H ILE 100 far 0 99 0 - 9.7-18.0 HD3 PRO 58 - H ILE 100 far 0 96 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.76: HB2 PRO 97 + H ILE 100 OK 76 77 100 99 3.5-3.8 2.3/3418=63, 3416=45...(10) HB2 CYS 69 - H TRP 72 far 0 95 0 - 5.3-5.9 HD3 ARG 44 - H TRP 72 far 0 94 0 - 7.7-9.1 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.8-8.6 HG2 MET 83 - H TRP 72 far 0 92 0 - 9.5-10.3 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 = 0.89: HA CYS 69 + H TRP 72 OK 89 100 100 89 3.1-3.8 2553/228=45, 2538=40...(6) HD2 ARG 66 - H TRP 72 far 0 76 0 - 8.4-12.1 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 - 6.2-6.7 QE PHE 47 - HE1 TRP 72 far 0 100 0 - 6.6-7.3 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 - 7.7-8.6 H LEU 86 - HE1 TRP 72 far 0 95 0 - 8.9-9.8 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 - 7.2-8.3 HA PRO 38 - HE1 TRP 72 far 0 99 0 - 9.6-13.3 Violated in 20 structures by 2.63 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.99: QB PRO 40 + HE1 TRP 72 OK 94 95 100 99 3.0-4.3 220/2.6=94, ~51=55...(6) HB3 TRP 72 + HE1 TRP 72 OK 91 93 100 97 5.3-5.3 5.3=71, ~50=48...(8) HA ARG 44 - HE1 TRP 72 far 5 90 5 - 5.2-6.2 HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 5.50 A increased from 4.79 A): 1 out of 3 assignments used, quality = 0.55: HB2 LEU 87 + HE1 TRP 72 OK 55 57 100 96 5.1-6.0 3052/259=54, ~192=49...(7) HG2 GLU 41 - HE1 TRP 72 poor 17 85 20 - 5.6-8.2 HG3 GLU 76 - HE1 TRP 72 far 0 95 0 - 9.7-13.3 Violated in 18 structures by 0.35 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 2.8-4.3 186/2.8=63, ~185=55...(12) HB2 CYS 69 - HE1 TRP 72 far 0 92 0 - 6.8-8.2 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HE1 TRP 72 far 6 83 8 - 3.0-6.7 HB3 LEU 86 - HE1 TRP 72 far 0 99 0 - 8.5-9.4 Violated in 18 structures by 0.92 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.88: HB2 ARG 44 + HE1 TRP 72 OK 88 89 100 99 4.0-5.4 4.0/253=63, 3.0/263=62...(10) ?HB3 LEU 73 - HE1 TRP 72 far 6 60 10 - 3.0-6.7 HB3 LEU 68 - HE1 TRP 72 far 0 100 0 - 8.6-11.2 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 9.7-10.5 Violated in 4 structures by 0.05 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.50 A increased from 5.13 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 43 + HE1 TRP 72 OK 99 99 100 100 4.9-5.8 1651/2.6=90, 2633/5.3=62...(8) ?HB3 LEU 73 - HE1 TRP 72 poor 20 46 43 - 3.0-6.7 QG ARG 74 - HE1 TRP 72 far 6 60 10 - 6.0-7.8 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 7.3-10.0 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 7.9-9.9 Violated in 16 structures by 0.16 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 5.50 A increased from 4.48 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 86 + HE1 TRP 72 OK 100 100 100 100 4.7-5.6 193/2.8=92, 3052/252=62...(7) ?HB3 LEU 73 - HE1 TRP 72 poor 15 100 43 34 3.0-6.7 8187/262=32, 232/7.5=3 QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 6.7-8.1 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 8.2-10.1 Violated in 4 structures by 0.01 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HE1 TRP 72 far 7 91 8 - 3.0-6.7 QD1 LEU 86 - HE1 TRP 72 far 0 92 0 - 5.3-6.0 Violated in 18 structures by 0.58 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: HB3 ARG 44 + HE1 TRP 72 OK 99 100 100 100 3.1-4.0 1.8/256=70, 4.0/253=54...(15) QD1 LEU 73 + HE1 TRP 72 OK 93 98 95 100 3.0-5.5 2.1/262=70, ~198=53...(17) ?HB3 LEU 73 - HE1 TRP 72 far 3 41 8 - 3.0-6.7 Violated in 0 structures by 0.00 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 2.5-4.2 1791=95, 198/2.8=86...(14) 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 4.4-5.8 199/2.8=82, 3.0/253=82...(13) Violated in 6 structures by 0.06 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 0 out of 9 assignments used, quality = 0.00: HB3 GLU 41 - HE1 TRP 72 poor 18 99 40 44 4.5-7.0 ~52=44 HG LEU 87 - HE1 TRP 72 far 2 85 3 - 5.5-7.5 QE MET 83 - HE1 TRP 72 far 0 90 0 - 6.2-7.2 HG LEU 86 - HE1 TRP 72 far 0 90 0 - 6.8-7.9 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 7.4-9.0 HG LEU 84 - HE1 TRP 72 far 0 60 0 - 7.9-11.2 HB2 LEU 86 - HE1 TRP 72 far 0 71 0 - 8.3-9.8 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 8.9-9.8 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 9.8-11.8 Violated in 9 structures by 0.08 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 3.4-3.7 3.5=100 HB3 ASP 120 - HE22 GLN 371 far 0 99 0 - 5.2-15.8 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 8.8-10.4 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 8.9-10.5 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 5 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-2.7 3.5=100 HB3 ASP 120 - HE21 GLN 371 far 0 99 0 - 6.1-15.6 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 8.2-9.7 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 8.5-9.8 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 3.5-3.9 3.5=100 HG3 GLN 59 - HE22 GLN 371 far 0 71 0 - 5.9-17.5 Violated in 3 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.25 A increased from 4.00 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 2.9-4.2 270/1.7=88, 2467=74...(8) HG2 PRO 58 - HE22 GLN 371 far 0 99 0 - 7.1-18.3 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 7.1-9.5 HG3 GLU 114 - HE22 GLN 371 far 0 92 0 - 9.6-13.9 Violated in 0 structures by 0.00 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 2.3-3.1 3.5=100 HG3 GLN 59 - HE21 GLN 371 far 0 85 0 - 5.0-16.4 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 4 assignments used, quality = 0.99: HG3 GLU 67 + HE21 GLN 71 OK 99 100 100 99 2.0-3.2 2469=70, 268/1.7=62...(8) HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 6.9-8.2 HG2 PRO 58 - HE21 GLN 371 far 0 99 0 - 7.5-17.5 HG3 GLU 114 - HE21 GLN 371 far 0 92 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + H GLN 71 OK 99 99 100 100 1.7-2.0 2624=78, 2.5/275=66...(10) QB PRO 40 - H GLN 71 far 0 76 0 - 7.0-8.2 HA ARG 44 - H GLN 71 far 0 83 0 - 7.4-8.6 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 3 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 1.7-2.8 2628=79, 1.8/271=79...(7) HG3 GLN 59 - H GLN 371 far 0 95 0 - 7.6-17.2 HG2 GLU 113 - H GLN 371 far 0 60 0 - 8.2-13.3 Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.94: HD3 ARG 70 + H GLN 71 OK 94 97 98 100 2.6-5.1 3.3/276=78, 1.8/274=78...(10) HD3 PRO 75 - H GLN 71 far 0 71 0 - 5.7-6.2 Violated in 2 structures by 0.05 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.74: HD2 ARG 70 + H GLN 71 OK 74 81 93 100 3.4-5.2 3.3/276=78, 1.8/273=78...(9) HB2 PHE 47 - H GLN 71 far 0 73 0 - 5.8-7.6 HA LEU 73 - H GLN 71 far 0 93 0 - 6.8-7.2 QD ARG 46 - H GLN 71 far 0 100 0 - 8.8-10.7 Violated in 3 structures by 0.07 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.95: QB GLN 71 + H GLN 71 OK 95 97 100 98 2.6-2.9 3.4=74, 2.5/271=50...(11) QB GLU 67 - H GLN 71 far 0 98 0 - 5.2-5.9 QB GLN 59 - H GLN 371 far 0 81 0 - 8.2-17.2 QB GLU 114 - H GLN 371 far 0 89 0 - 8.5-11.7 HB3 GLN 64 - H GLN 71 far 0 97 0 - 8.9-10.1 HG3 MET 83 - H GLN 71 far 0 85 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 1 out of 4 assignments used, quality = 0.67: QB ARG 70 + H GLN 71 OK 67 71 100 95 2.2-2.7 4.0=60, 3.4/222=45...(9) QG PRO 75 - H GLN 71 far 0 89 0 - 6.5-7.4 HB2 GLU 113 - H GLN 371 far 0 95 0 - 7.9-11.8 QB GLU 76 - H GLN 71 far 0 95 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 5.50 A increased from 4.66 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 84 + H GLN 71 OK 93 93 100 100 5.0-5.7 2996/3.5=88, 2574/285=69...(7) ?HB3 LEU 73 + H GLN 71 OK 50 96 95 55 4.9-6.2 2570/274=22, 2573/4.0=19...(5) QD1 LEU 87 - H GLN 71 far 2 93 3 - 6.1-6.7 QD1 LEU 65 - H GLN 71 far 0 100 0 - 9.3-10.3 QD2 LEU 45 - H GLN 71 far 0 73 0 - 9.7-12.0 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 = 1.00: QD2 LEU 68 + H GLN 71 OK 99 100 100 99 4.3-5.8 809/2516=87, 2507/271=78...(5) ?HB3 LEU 73 + H GLN 71 OK 93 100 95 98 4.9-6.2 1904/3.5=87, 1933/277=53...(4) QD2 LEU 87 - H GLN 71 far 6 60 10 - 5.8-7.1 HG LEU 65 - H GLN 71 far 0 99 0 - 10.0-11.3 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 99 3.2-3.9 4.0=99 QB GLU 67 + HE21 GLN 71 OK 91 98 95 98 3.2-4.7 2.5/270=69, 2.5/2473=59...(7) QB GLN 59 - HE21 GLN 371 far 0 81 0 - 5.9-16.4 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 6.4-8.0 QB GLU 114 - HE21 GLN 371 far 0 89 0 - 7.0-10.0 Violated in 0 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.36 A increased from 4.11 A): 2 out of 6 assignments used, quality = 0.99: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.8-4.1 4.0=100 QB GLU 67 + HE22 GLN 71 OK 49 98 50 99 4.1-5.8 2.5/268=70, 2.5/2471=55...(7) QB GLN 59 - HE22 GLN 371 far 0 81 0 - 6.5-17.4 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 6.7-8.8 QB GLU 114 - HE22 GLN 371 far 0 89 0 - 7.1-10.7 HB2 LEU 118 - HE22 GLN 371 far 0 97 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 68 + HE22 GLN 71 OK 97 100 100 97 2.1-4.6 282/1.7=71, 2507/3.5=60...(7) QG2 VAL 119 - HE22 GLN 371 far 0 96 0 - 8.8-14.4 QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 9.0-10.7 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 = 0.99: QD2 LEU 68 + HE21 GLN 71 OK 99 100 100 99 2.0-4.3 281/1.7=88, 2507/3.5=67...(7) QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 7.7-9.4 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.0-11.3 QG2 VAL 119 - HE21 GLN 371 far 0 96 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.82: QD1 LEU 73 + H TRP 72 OK 82 85 98 99 3.0-5.6 1928/315=71, 2.1/1341=69...(12) ?HB3 LEU 73 - H TRP 72 poor 17 42 100 39 3.7-4.3 1777/1341=17, 755/315=10...(5) HB3 ARG 44 - H TRP 72 far 0 100 0 - 6.2-7.1 Violated in 2 structures by 0.03 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 5.50 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 96 + H ILE 100 OK 98 98 100 100 5.0-6.1 2.1/234=91, 3472/3488=87...(13) QD2 LEU 96 - H ARG 103 far 0 100 0 - 6.5-7.6 Violated in 12 structures by 0.22 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.54 A increased from 4.03 A): 1 out of 5 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 94 95 100 100 3.2-4.6 2.5/276=91, 1193/3.5=66...(9) ?HB3 LEU 73 - H GLN 71 far 4 28 15 - 4.9-6.2 QD LYS 80 - H GLN 71 far 0 90 0 - 5.5-9.2 QE MET 83 - H GLN 71 far 0 90 0 - 6.5-7.1 QB LEU 84 - H GLN 71 far 0 100 0 - 6.7-7.7 Violated in 3 structures by 0.02 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 74 - H GLN 71 far 9 93 10 - 4.2-5.6 QG ARG 66 - H GLN 71 far 0 85 0 - 6.8-8.2 QB ALA 63 - H GLN 71 far 0 76 0 - 8.8-10.0 Violated in 19 structures by 0.43 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 - 9.0-20.3 Violated in 20 structures by 10.13 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 1.9-2.6 290=100, 997/4.0=44...(14) H ARG 48 - H LEU 73 far 0 76 0 - 9.3-10.7 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 1.9-2.6 289=98, 4.0/997=44...(14) H ARG 70 - H ARG 74 far 0 60 0 - 4.5-5.4 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 3.0-3.5 315/290=58, 2671/3.0=45...(10) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.7-8.9 QE PHE 47 - H ARG 74 far 0 87 0 - 8.8-9.6 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 5.1-5.2 305=100, 310/2706=72...(7) 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 1.8-2.0 295=100, 1027/1737=34...(10) H LEU 84 - H VAL 77 far 0 68 0 - 8.6-9.2 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, 296/295=35...(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 1.8-2.0 293=86, 1737/1738=34...(10) 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 3.8-4.1 306=99, 294/295=81...(8) Violated in 0 structures by 0.00 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 4.0-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.86 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 4.6-4.8 3.5/295=89, 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: HD2 PRO 75 - H ARG 78 far 0 100 0 - 6.3-6.6 HB3 SER 79 - H ARG 78 far 0 100 0 - 6.5-7.0 Violated in 20 structures by 1.02 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 3.5=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 96 5.4-5.9 310/294=81, 1735/1737=65 HB3 SER 79 - H VAL 77 far 0 100 0 - 8.3-8.5 HA GLN 71 - H VAL 77 far 0 90 0 - 9.6-10.7 Violated in 20 structures by 0.21 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 5.1-5.2 292=91, 2706/310=68...(7) Violated in 1 structures by 0.00 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.8-4.1 296=100, 295/294=81...(8) H LEU 84 - H GLU 76 far 0 87 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.4-2.6 294=100, 295/296=43...(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 2.9-3.2 3.6=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 1 assignment used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 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 = 0.97: HD2 PRO 75 + H GLU 76 OK 97 100 100 98 3.1-3.7 1.8/311=77, 304/294=42...(6) HA GLN 71 - H GLU 76 far 0 73 0 - 7.5-8.4 HB3 SER 79 - H GLU 76 far 0 99 0 - 9.0-9.5 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 2 assignments used, quality = 0.80: HD3 PRO 75 + H GLU 76 OK 80 83 100 97 4.1-4.4 1.8/310=79, 2705=46...(6) QD ARG 74 - H GLU 76 poor 20 100 20 - 4.7-5.5 Violated in 3 structures by 0.01 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.96 A increased from 3.52 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 75 + H ARG 74 OK 99 100 100 100 3.4-4.2 2706=89, 1.8/2704=71...(11) HA GLN 71 + H ARG 74 OK 47 90 90 58 3.9-4.6 3.6/291=45, 2592/2606=12 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 2.3-3.1 2610=97, 319/290=41...(14) 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 = 0.91: H TRP 72 + H LEU 73 OK 91 97 100 94 1.7-2.4 226=46, 228/750=39...(12) Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.51 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + H LEU 73 OK 60 63 100 96 3.5-4.6 3.9/750=64, 3.9/2646=55...(6) 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 3.4-3.6 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 = 0.88: HA ARG 70 + H LEU 73 OK 88 98 100 90 2.9-3.8 2610/290=64...(7) 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 3.4-4.2 349=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 1 assignment used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 4.0-4.2 4.6=81, 2.9/328=81...(10) 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 3.8-4.6 340=90, 1056/1031=61...(6) H GLU 85 - H SER 79 far 0 96 0 - 7.3-8.3 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 4.5-4.6 4.7=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 - 9.8-10.5 Violated in 20 structures by 4.92 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 = 0.79: HB3 SER 79 + H SER 79 OK 79 97 100 81 2.5-3.4 4.2=59, 1.8/330=35...(4) HD2 PRO 75 - H SER 79 far 0 95 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.9-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 90 100 100 90 2.3-3.7 1.8/326=70, 4.2=56...(4) HA VAL 77 - H SER 79 far 0 89 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.66: HA ARG 78 + H SER 79 OK 66 68 100 97 2.8-3.1 3.6=75, 3.0/1035=45...(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 2.6-2.9 4.4=100 H GLU 81 - H LYS 380 far 0 100 0 - 8.1-12.8 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 90 100 100 90 2.3-3.7 1.8/326=70, 4.2=56...(4) HA VAL 77 - H SER 79 far 0 89 0 - 7.0-7.1 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 4 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.2-2.3 3.6=100 HB2 SER 79 + H LYS 80 OK 96 100 100 96 2.5-4.2 4.5=73, 1.8/332=67...(6) HB2 SER 79 - H LYS 380 far 0 100 0 - 8.8-14.4 HA VAL 77 - H LYS 80 far 0 89 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.8-3.9 4.5=92, 326/4.7=51...(4) HD2 PRO 75 - H LYS 80 far 0 100 0 - 6.3-7.2 HB3 SER 79 - H LYS 380 far 0 100 0 - 9.0-13.9 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 3 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.6-8.1 HA ARG 66 - H LYS 80 far 0 92 0 - 8.8-9.7 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 99 100 100 100 2.6-2.9 4.4=78, 4.1/1049=54...(10) H LYS 80 - H GLU 381 far 0 100 0 - 8.1-12.8 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 4 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 2.4-2.8 339=82, 1062/3.9=34...(13) H GLU 85 - H GLU 81 far 0 96 0 - 5.2-5.6 H GLN 82 - H GLU 381 far 0 97 0 - 7.8-11.4 H GLU 85 - H GLU 381 far 0 96 0 - 9.7-12.2 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 4.1-4.7 350=89, 347/335=78...(9) Violated in 0 structures by 0.00 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.96: H LEU 84 + H GLU 81 OK 96 97 100 99 4.7-5.0 2917/3.0=72, 353/336=66...(5) H ARG 78 - H GLU 81 far 0 97 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: H MET 83 + H GLN 82 OK 99 99 100 100 2.1-2.5 347=96, 4.1/1061=33...(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 2.4-2.8 335=93, 3.9/1062=39...(13) H GLU 81 - H GLN 382 far 0 97 0 - 7.8-11.4 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 = 0.92: H SER 79 + H GLN 82 OK 92 93 100 99 3.8-4.6 322=89, 1031/1056=59...(6) Violated in 4 structures by 0.02 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 82 - H GLN 382 far 0 96 0 - 9.2-13.8 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 3 assignments used, quality = 0.96: HA SER 79 + H GLN 82 OK 88 100 100 88 4.3-4.6 3.0/340=64, 1644/1646=37...(5) HB2 SER 79 + H GLN 82 OK 71 100 100 71 2.3-4.1 4.2/340=50, 344/335=29...(4) HB2 SER 79 - H GLN 382 far 0 100 0 - 9.3-13.2 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; 4.34 A increased from 3.85 A): 2 out of 4 assignments used, quality = 1.00: HA SER 79 + H GLU 81 OK 95 100 100 95 3.8-4.7 3.0/346=67, 3.6/334=59...(6) HB2 SER 79 + H GLU 81 OK 95 100 100 95 3.3-4.7 1.8/346=84, 4.5/334=48...(5) HB2 SER 79 - H GLU 381 far 0 100 0 - 7.8-12.5 HA SER 79 - H GLU 381 far 0 100 0 - 9.5-14.2 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 3 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLU 81 - H GLU 381 far 0 100 0 - 6.2-9.4 HD3 PRO 112 - H GLU 81 far 0 68 0 - 9.0-10.5 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 6 assignments used, quality = 0.73: HB3 SER 79 + H GLU 81 OK 73 89 100 83 2.4-4.2 4.5/334=42, 2846=37...(5) HA GLN 82 - H GLU 81 far 0 65 0 - 4.9-5.4 HB3 SER 79 - H GLU 381 far 0 89 0 - 7.7-12.0 HD2 PRO 75 - H GLU 81 far 0 83 0 - 8.0-9.2 HA GLN 82 - H GLU 381 far 0 65 0 - 8.0-11.3 HB3 SER 111 - H GLU 381 far 0 93 0 - 9.7-13.6 Violated in 2 structures by 0.01 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.93: H GLN 82 + H MET 83 OK 93 97 100 96 2.1-2.5 338=74, 335/350=26...(9) H GLU 85 - H MET 83 far 14 96 15 - 3.5-4.5 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 2.5-2.9 353=85, 1078/4.1=35...(14) H ARG 78 - H MET 83 far 0 68 0 - 6.0-6.8 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 3.4-4.2 320=96, 322/347=63...(6) H LEU 89 - H MET 83 far 0 73 0 - 8.9-9.4 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 4.1-4.7 336=94, 335/347=84...(9) Violated in 0 structures by 0.00 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.8-2.9 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 1 assignment used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.5-2.9 348=94, 4.1/1078=38...(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 2.4-3.1 355=90, 1087/1079=55...(9) H GLN 82 - H LEU 84 far 12 68 18 - 3.3-4.2 Violated in 0 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + H GLU 85 OK 100 100 100 100 2.4-3.1 354=100, 1079/1087=58...(9) H ARG 78 - H GLU 85 far 0 68 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H GLU 85 OK 94 95 100 99 3.5-4.5 353/354=82, 3.6/385=62...(6) Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: H LEU 87 + H GLU 85 OK 99 100 100 99 4.0-4.5 363/360=75, 3017/3.5=56...(9) 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 2 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 99 2.5-2.8 360=91, 3009/1087=35...(10) HZ PHE 47 - H GLU 85 far 0 76 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 2.3-2.5 363=94, 1108/1096=33...(16) Violated in 0 structures by 0.00 A. Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.5-2.8 358=94, 1087/3009=36...(10) H GLN 82 - H LEU 86 far 0 68 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.7-4.2 354/360=79, 1079/3009=71...(7) 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 3.6-4.3 364/359=73, 372/3.6=62...(13) Violated in 1 structures by 0.00 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 2.3-2.5 359=100, 1096/1108=34...(16) HZ PHE 47 - H LEU 87 far 0 92 0 - 4.2-5.0 HD1 TRP 72 - H LEU 87 far 0 87 0 - 9.6-10.0 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 2.0-2.4 369=88, 1123/1104=38...(17) 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 2.7-2.9 401=98, 1130/4.0=47...(10) H LEU 68 - H VAL 88 far 0 100 0 - 7.6-8.9 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 = 0.97: H LEU 89 + H LEU 87 OK 97 99 100 99 3.3-3.8 365/369=73, 3088/3.6=57...(5) H LEU 68 - H LEU 87 far 0 100 0 - 9.4-10.2 H SER 79 - H LEU 87 far 0 71 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 4.3-4.8 405=100, 404/401=78...(8) H ALA 63 - H VAL 88 far 0 90 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.93: H GLN 91 + H VAL 88 OK 80 85 100 94 4.5-4.8 4.7/405=51, 1159/4.1=49...(5) H GLU 85 + H VAL 88 OK 65 65 100 100 4.5-5.0 2.9/372=82, 3.5/3020=55...(10) Violated in 0 structures by 0.00 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.0-2.4 364=96, 1104/1123=42...(17) Violated in 0 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.6-4.3 362=98, 359/369=73...(13) HZ PHE 47 + H VAL 88 OK 92 92 100 100 2.9-4.1 321=84, 88/2.9=75...(10) HD1 TRP 72 - H VAL 88 far 0 87 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.5-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.98: HA GLU 85 + H VAL 88 OK 98 98 100 100 3.4-4.1 3045=97, 3151/1121=60...(5) HA GLU 90 - H VAL 88 far 0 65 0 - 7.0-7.4 HA LEU 68 - H VAL 88 far 0 100 0 - 9.2-10.4 Violated in 3 structures by 0.01 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 375 from n15no.peaks (4.19, 7.57, 121.37 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.4-3.5 3.6=100 HA GLU 67 - H LEU 87 far 0 71 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 4.92 A increased from 3.93 A): 1 out of 1 assignment used, quality = 0.91: HA VAL 88 + H LEU 87 OK 91 92 100 99 4.7-4.9 2.9/364=90, 3.2/1107=75...(5) Violated in 1 structures by 0.00 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 5.0-5.1 2.9/359=95, 3.5/362=73...(5) Violated in 2 structures by 0.00 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 5.27 A increased from 4.68 A): 1 out of 3 assignments used, quality = 0.63: HA GLN 82 + H LEU 86 OK 63 100 100 63 4.5-5.2 385/360=63 HA LEU 89 - H LEU 86 far 0 83 0 - 6.7-7.6 HA PRO 112 - H LEU 86 far 0 73 0 - 8.4-9.4 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 1 assignment used, quality = 0.92: HA MET 83 + H LEU 86 OK 92 99 100 93 3.3-3.9 3062/3080=46, 3.5/361=43...(7) 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 5 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.4-3.9 3.5/360=69, 2.5/3009=68...(12) HD3 PRO 112 - H LEU 86 far 0 63 0 - 5.1-6.0 HA LYS 80 - H LEU 86 far 0 96 0 - 6.4-7.2 HA ARG 66 - H LEU 86 far 0 78 0 - 6.5-7.8 HA LEU 62 - H LEU 86 far 0 100 0 - 9.5-10.4 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 2 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.9 2.9=100 HA ALA 63 - H GLU 85 far 0 78 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 4.43 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.81: HA GLN 82 + H GLU 85 OK 81 96 100 85 3.9-4.4 3.6/356=53, 2930=40...(4) HA LEU 89 - H GLU 85 far 0 100 0 - 7.1-8.1 HA LEU 65 - H GLU 85 far 0 76 0 - 8.9-9.8 Violated in 1 structures by 0.00 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 7 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.4-3.6 3.5=100 HD3 PRO 112 - H GLU 85 far 0 63 0 - 4.6-5.9 HA LYS 80 - H GLU 85 far 0 96 0 - 4.8-5.5 HA ARG 66 - H GLU 85 far 0 78 0 - 5.2-6.4 HA LEU 62 - H GLU 85 far 0 100 0 - 8.3-9.7 HA GLU 113 - H GLU 385 far 0 83 0 - 9.6-11.1 HA GLU 113 - H GLU 85 far 0 83 0 - 9.8-11.3 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 4 assignments used, quality = 0.99: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.7-2.8 2.9=100 HA LYS 80 + H LEU 84 OK 86 96 100 90 2.6-3.2 2861/1080=32...(10) HA ARG 66 - H LEU 84 far 0 78 0 - 5.3-6.4 HD3 PRO 112 - H LEU 84 far 0 63 0 - 7.5-8.7 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 4 assignments used, quality = 0.99: H GLN 64 + HE22 GLN 64 OK 99 99 100 100 3.5-5.3 188/1.7=91, 907/3.4=90...(14) H LEU 62 - HE22 GLN 64 far 2 100 3 - 5.7-8.4 H LEU 62 - HE22 GLN 364 far 0 100 0 - 6.2-14.7 H GLN 64 - HE22 GLN 364 far 0 99 0 - 9.1-19.1 Violated in 1 structures by 0.00 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 0 out of 8 assignments used, quality = 0.00: HA GLU 60 - H ALA 63 poor 18 97 23 83 3.8-4.8 3.5/178=47, 2225/900=47...(5) HA GLU 60 - H ALA 363 far 5 97 5 - 2.3-12.0 HA ALA 117 - H ALA 363 far 0 99 0 - 4.1-11.2 HA2 GLY 57 - H ALA 363 far 0 68 0 - 7.4-10.7 HA GLU 67 - H ALA 63 far 0 78 0 - 7.8-8.6 HA2 GLY 57 - H ALA 63 far 0 68 0 - 9.1-10.1 HA GLU 67 - H ALA 363 far 0 78 0 - 9.1-18.2 HA THR 56 - H ALA 63 far 0 85 0 - 9.6-12.3 Violated in 19 structures by 0.42 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 9 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.9 2.9=100 HA ALA 63 - H ALA 363 far 5 100 5 - 3.5-13.3 HA GLU 114 - H ALA 363 far 0 92 0 - 4.0-12.1 HA GLN 64 - H ALA 63 far 0 87 0 - 5.1-5.6 HA GLN 64 - H ALA 363 far 0 87 0 - 6.8-16.4 HD2 PRO 58 - H ALA 363 far 0 97 0 - 7.6-10.4 HA TYR 52 - H ALA 63 far 0 100 0 - 8.8-11.9 HA GLU 85 - H ALA 63 far 0 60 0 - 9.7-10.9 HD2 PRO 58 - H ALA 63 far 0 97 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 2 out of 10 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.4-3.6 3.6=100 HA GLU 113 + H ALA 363 OK 40 83 90 54 2.9-7.7 1696/3.0=19, 769/4.6=14...(7) HA LEU 62 - H ALA 363 far 0 100 0 - 5.4-9.9 HA ARG 66 - H ALA 63 far 0 78 0 - 6.9-7.5 HA GLU 113 - H ALA 63 far 0 83 0 - 7.2-10.2 HA ARG 66 - H ALA 363 far 0 78 0 - 8.7-14.9 HA LEU 93 - H ALA 63 far 0 68 0 - 8.8-11.6 HD3 PRO 112 - H ALA 63 far 0 63 0 - 8.9-10.7 HD3 PRO 112 - H ALA 363 far 0 63 0 - 9.3-10.8 HA LEU 93 - H ALA 363 far 0 68 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 4.76 A increased from 3.81 A): 1 out of 5 assignments used, quality = 0.35: HA ALA 117 + H GLN 364 OK 35 73 95 49 3.5-8.5 2.1/1697=19...(5) HB THR 56 - H GLN 364 far 0 71 0 - 8.7-17.4 HA THR 56 - H GLN 364 far 0 96 0 - 9.2-16.0 HB THR 56 - H GLN 64 far 0 71 0 - 9.6-11.7 HA THR 56 - H GLN 64 far 0 96 0 - 10.0-12.8 Violated in 2 structures by 0.20 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.6-2.9 2.9=100 HA ALA 63 + H GLN 64 OK 70 73 100 96 3.5-3.6 3.6=66, 2.1/911=63...(6) HA ALA 63 - H GLN 364 far 0 73 0 - 5.9-15.9 HA PHE 50 - H GLN 64 far 0 90 0 - 7.4-8.7 HA TYR 52 - H GLN 64 far 0 73 0 - 8.3-10.7 HA GLN 64 - H GLN 364 far 0 100 0 - 9.5-19.0 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 2 assignments used, quality = 0.95: HA GLN 64 + HE22 GLN 64 OK 95 95 100 100 5.2-5.9 5.6=96, 1339/3.4=83...(16) HA PHE 50 - HE22 GLN 64 far 5 99 5 - 6.0-7.7 Violated in 16 structures by 0.17 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 5.50 A increased from 4.68 A): 1 out of 6 assignments used, quality = 1.00: HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.7-5.3 5.6=96, 1339/3.4=87...(15) HA TYR 52 - HE21 GLN 64 lone 1 73 85 2 5.1-7.0 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 6.4-7.7 HA ALA 63 - HE21 GLN 64 far 0 73 0 - 6.5-7.3 HA TYR 52 - HE21 GLN 364 far 0 73 0 - 8.0-16.1 HA ALA 63 - HE21 GLN 364 far 0 73 0 - 8.0-17.4 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 = 0.92: H ARG 46 + H PHE 47 OK 92 99 100 94 2.4-2.6 3.5/677=42, 4.6=39...(9) Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.95: H GLU 60 + H GLY 57 OK 95 98 98 99 4.9-5.9 862/822=84, 1776/827=74...(6) H GLU 60 - H GLY 357 far 0 98 0 - 6.8-10.2 Violated in 10 structures by 0.08 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 6 assignments used, quality = 0.00: HZ PHE 92 - H GLY 57 far 0 97 0 - 7.5-9.8 HE22 GLN 59 - H GLY 357 far 0 96 0 - 7.6-16.5 HZ PHE 92 - H GLY 357 far 0 97 0 - 7.9-12.5 HE22 GLN 59 - H GLY 57 far 0 96 0 - 8.0-10.6 QD PHE 92 - H GLY 57 far 0 90 0 - 9.0-10.3 QD PHE 92 - H GLY 357 far 0 90 0 - 9.7-11.2 Violated in 20 structures by 2.06 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.99: QE TYR 52 + H GLY 57 OK 94 96 100 98 1.9-3.3 48/4.8=63, 236/827=55...(12) QE TYR 52 + H GLY 357 OK 81 96 90 95 3.5-7.0 47/3.6=77, 1769/4.3=26...(10) 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 2.7-2.9 365=95, 3160/1130=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 3 assignments used, quality = 0.00: QE PHE 47 - H GLU 90 far 0 99 0 - 5.2-6.0 HH2 TRP 72 - H GLU 90 far 0 76 0 - 6.2-7.1 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 7.7-9.3 Violated in 20 structures by 0.72 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.88: H GLN 91 + H GLU 90 OK 88 98 100 90 2.5-2.7 1157/1143=54, 4.7=50...(6) H ALA 115 - H GLU 90 far 0 83 0 - 8.0-8.5 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 2 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.6-2.9 412=94, 4.0/1144=45...(8) H ALA 116 - H GLU 90 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 4.3-4.8 367=91, 401/404=74...(8) Violated in 3 structures by 0.01 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 99 3.9-4.4 413/403=78, 2935/3.6=60...(5) 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 1 assignment used, quality = 0.83: HA LEU 87 + H GLU 90 OK 83 100 100 83 3.2-3.7 3.5/405=50, 3204/1143=46 Violated in 0 structures by 0.00 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 5.22 A increased from 4.40 A): 1 out of 1 assignment used, quality = 0.94: HA LEU 86 + H GLU 90 OK 94 96 100 98 4.7-5.2 3087=70, 3088/404=65...(4) 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 2 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.9 3.0=100 HA GLU 85 - H GLU 90 far 0 81 0 - 5.1-6.1 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 5 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.6-3.6 3.6=100 HA GLN 91 - H GLU 90 far 0 65 0 - 5.1-5.3 HA LEU 65 - H GLU 90 far 0 71 0 - 7.7-9.2 HA ALA 115 - H GLU 90 far 0 99 0 - 8.7-9.7 HA ALA 116 - H GLU 90 far 0 87 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 5.49 A increased from 4.88 A): 1 out of 7 assignments used, quality = 0.63: HD3 PRO 112 + H GLU 90 OK 63 65 100 96 4.8-5.3 470/404=79, 3754/1146=42...(5) HA LEU 84 - H GLU 90 far 0 90 0 - 7.2-8.1 HA LEU 62 - H GLU 90 far 0 100 0 - 7.3-9.0 HA LEU 93 - H GLU 90 far 0 65 0 - 7.7-8.2 HA ARG 66 - H GLU 90 far 0 81 0 - 7.8-9.6 HA2 GLY 94 - H GLU 90 far 0 78 0 - 8.5-9.4 HA3 GLY 94 - H GLU 90 far 0 98 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.6-2.9 404=97, 1144/4.0=45...(8) H GLY 94 - H GLN 101 far 0 70 0 - 7.4-8.3 H GLY 94 - H LEU 89 far 0 87 0 - 8.2-8.5 H ALA 63 - H LEU 89 far 0 60 0 - 9.0-10.5 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 2.4-2.5 420=85, 4.0/1158=32...(12) Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 1 out of 5 assignments used, quality = 0.87: HA ARG 48 + HE21 GLN 91 OK 87 97 100 90 2.7-4.7 1996=68, 1995/1.7=57...(4) HA ARG 66 - HE21 GLN 91 far 0 76 0 - 8.7-11.3 HD3 PRO 58 - HE21 GLN 391 far 0 99 0 - 9.5-11.2 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 9.6-11.5 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 9.8-11.8 Violated in 2 structures by 0.01 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 6 assignments used, quality = 0.97: HA GLN 91 + HE21 GLN 91 OK 94 100 100 94 3.6-4.2 1859=73, 1858/1.7=70...(4) HA PHE 92 + HE21 GLN 91 OK 57 81 100 71 3.3-4.8 3232/1064=29...(6) HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.9-9.3 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 8.5-10.3 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 8.8-11.3 HA GLN 59 - HE21 GLN 391 far 0 90 0 - 9.9-11.8 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 3 assignments used, quality = 0.93: HA ALA 95 + HE21 GLN 91 OK 93 95 100 98 4.0-5.4 ~1719=70, 2.1/1064=61...(6) HA CYS 49 - HE21 GLN 91 lone 1 85 95 1 4.6-6.1 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 8.3-9.9 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 2 assignments used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 7.9-12.6 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.8-3.2 421=99, 444/429=53...(11) H LEU 62 - H PHE 92 far 0 81 0 - 5.8-6.6 H GLN 64 - H PHE 92 far 0 96 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.4-2.5 413=99, 1158/4.0=36...(12) H ALA 115 - H PHE 92 far 0 65 0 - 7.7-8.5 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 2.8-3.2 419=96, 429/444=52...(11) Violated in 0 structures by 0.00 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.5-3.0 438=93, 765/1178=37...(17) H LEU 62 - H GLY 94 far 0 81 0 - 6.9-8.3 H GLN 64 - H GLY 94 far 0 96 0 - 9.4-10.5 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 3 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.4-2.8 431=100, 1177/3.0=30...(16) H ALA 61 - H ALA 95 far 0 97 0 - 4.8-6.5 H ALA 117 - H ALA 95 far 0 85 0 - 9.7-12.4 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 5 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 4.1-4.2 4.6=100 HE22 GLN 59 - H PHE 392 far 0 100 0 - 6.3-13.0 H PHE 50 - H PHE 92 far 0 92 0 - 6.9-8.7 H LEU 96 - H PHE 92 far 0 71 0 - 7.1-8.0 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.8-7.9 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 = 1.00: QE PHE 47 + H PHE 92 OK 100 100 100 100 4.0-4.8 2397/1170=82...(10) H GLU 67 - H PHE 92 far 0 81 0 - 8.2-9.4 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.50 A increased from 5.06 A): 1 out of 3 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 5.3-5.6 449/2.9=94, 431/430=79...(9) HE21 GLN 59 - H PHE 392 far 0 100 0 - 7.0-13.0 HE21 GLN 101 - H PHE 92 far 0 100 0 - 7.5-9.2 Violated in 6 structures by 0.03 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.5-3.6 3.6=98, 3.0/413=55...(8) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.6-2.7 2.9=100 HA PRO 112 - H PHE 92 far 0 100 0 - 4.4-5.5 HA GLN 59 - H PHE 92 far 0 76 0 - 8.2-9.0 HA GLN 59 - H PHE 392 far 0 76 0 - 9.3-11.8 HA GLN 105 - H PHE 92 far 0 100 0 - 9.3-10.7 HB3 SER 111 - H PHE 92 far 0 92 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 62 - H PHE 92 far 4 73 5 - 4.3-5.8 HA LEU 93 - H PHE 92 far 0 100 0 - 5.4-5.6 HA2 GLY 94 - H PHE 92 far 0 100 0 - 5.8-6.1 HA LEU 84 - H PHE 92 far 0 99 0 - 8.2-8.9 Violated in 19 structures by 0.35 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.81: HB2 PHE 92 + H PHE 92 OK 81 89 100 92 2.3-2.6 4.0=56, 444/421=37...(10) HD2 ARG 66 - H PHE 92 far 0 100 0 - 6.7-11.6 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 99 4.1-4.5 419/422=76, 3.6/1861=66...(7) 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 2.4-2.8 423=98, 3.0/1177=30...(16) HE21 GLN 101 - H GLY 94 far 0 100 0 - 3.8-5.1 HE21 GLN 59 - H GLY 394 far 0 100 0 - 7.4-14.1 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 2 out of 3 assignments used, quality = 0.97: QD PHE 92 + H GLY 94 OK 88 93 95 99 3.4-5.1 440/422=52, 2.7/437=51...(12) H LEU 96 + H GLY 94 OK 73 100 75 98 4.0-5.0 4.6/431=57, 3.7/1177=51...(8) HE22 GLN 59 - H GLY 394 far 0 87 0 - 6.3-14.3 Violated in 1 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.97: HE22 GLN 101 + H GLY 94 OK 95 96 100 99 3.2-4.7 3302/2.9=58, 3306/2.9=56...(9) HE21 GLN 91 + H GLY 94 OK 44 60 100 74 2.6-4.0 1859/1861=45, 447/431=23...(5) HE22 GLN 105 - H GLY 94 far 2 99 3 - 5.1-9.2 Violated in 0 structures by 0.00 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.50 A increased from 5.29 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 4.9-5.4 3.0/431=99, 2.1/1177=93...(5) HA LEU 87 - H GLY 94 far 0 100 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 2 out of 6 assignments used, quality = 0.99: HA GLN 91 + H GLY 94 OK 91 98 100 93 3.0-3.7 1861=65, 3220/2.9=38...(6) HA PHE 92 + H GLY 94 OK 88 93 100 95 3.5-4.1 3.6/422=52, 449/431=49...(7) HA PRO 112 - H GLY 94 far 0 100 0 - 7.5-8.3 HA GLN 105 - H GLY 94 far 0 100 0 - 7.9-9.3 HA GLN 59 - H GLY 94 far 0 76 0 - 8.8-9.9 HA GLN 59 - H GLY 394 far 0 76 0 - 9.9-13.2 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 4 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.3 2.9=99, 3.5/431=35...(7) HA LEU 93 + H GLY 94 OK 76 96 83 96 3.3-3.5 3.6=56, 3.0/422=39...(14) HA3 GLY 94 + H GLY 94 OK 73 73 100 99 2.7-2.9 2.9=99, 3.5/431=35...(7) HA LEU 62 - H GLY 94 far 0 89 0 - 6.6-8.8 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 2 assignments used, quality = 0.98: HB2 PHE 92 + H GLY 94 OK 98 100 100 98 4.7-5.1 444/422=85, 4.0/430=65...(4) HB2 CYS 49 - H GLY 94 far 0 85 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.5-3.0 422=99, 1178/765=39...(17) H ALA 61 - H LEU 93 far 0 97 0 - 7.0-8.8 H ALA 117 - H LEU 93 far 0 85 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.97: H ALA 95 + H LEU 93 OK 97 97 100 100 4.2-4.8 431/422=74, 449/3.6=63...(13) HE21 GLN 101 - H LEU 93 far 0 100 0 - 5.5-6.8 HE21 GLN 59 - H LEU 393 far 0 99 0 - 7.4-14.9 Violated in 2 structures by 0.02 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 2.3-3.9 2.7/444=70, 4.9=54...(19) H LEU 96 - H LEU 93 far 0 87 0 - 5.5-6.1 HZ PHE 92 - H LEU 93 far 0 71 0 - 6.0-7.1 HE22 GLN 59 - H LEU 393 far 0 100 0 - 6.7-15.1 H PHE 50 - H LEU 93 far 0 78 0 - 7.9-9.3 HE22 GLN 59 - H LEU 93 far 0 100 0 - 9.8-12.6 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 - 6.7-7.3 H ARG 103 - H LEU 93 far 0 97 0 - 9.7-11.0 Violated in 20 structures by 2.05 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 2 out of 7 assignments used, quality = 0.99: 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 85 98 95 91 3.7-4.5 3.6/421=53, 1861/422=45...(6) HA PRO 112 - H LEU 93 far 0 100 0 - 5.0-6.1 HA GLN 105 - H LEU 93 far 0 100 0 - 7.0-8.0 HA GLN 59 - H LEU 93 far 0 76 0 - 8.0-9.5 HA GLN 59 - H LEU 393 far 0 76 0 - 9.0-13.3 HB3 SER 111 - H LEU 93 far 0 92 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.7-2.9 3.0=100 HA2 GLY 94 - H LEU 93 far 0 99 0 - 4.7-5.2 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 2 assignments used, quality = 0.94: HB2 PHE 92 + H LEU 93 OK 94 98 100 96 2.4-2.9 2.7/440=51, 3249=50...(11) HD2 ARG 66 - H LEU 93 far 0 100 0 - 9.2-14.4 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 4 assignments used, quality = 0.97: H LEU 96 + H ALA 95 OK 88 100 100 88 2.7-3.1 452=44, 3.7/1111=43...(10) QD PHE 92 + H ALA 95 OK 74 93 90 88 2.7-4.9 3.7/449=33, 440/439=21...(14) HE22 GLN 59 - H ALA 395 far 0 87 0 - 4.5-13.0 HE22 GLN 59 - H ALA 95 far 0 87 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.97: HE22 GLN 91 + H ALA 95 OK 97 100 100 97 2.8-4.5 1719/1111=71, ~416=46...(6) Violated in 0 structures by 0.00 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.98: HE22 GLN 101 + H ALA 95 OK 94 96 100 99 2.6-5.1 3302/3.5=54, 3306/3.5=53...(10) HE21 GLN 91 + H ALA 95 OK 59 60 100 98 3.0-4.6 1.7/446=73, ~1719=46...(8) HE22 GLN 105 - H ALA 95 far 0 99 0 - 6.6-10.2 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 2 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.7-2.8 3.0=100 HA CYS 49 - H ALA 95 far 0 85 0 - 7.6-8.4 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 5 assignments used, quality = 0.96: HA PHE 92 + H ALA 95 OK 96 99 100 96 3.3-3.7 3232/3.0=54, 3.6/439=42...(10) HA GLN 91 - H ALA 95 far 0 89 0 - 5.1-6.1 HA PRO 112 - H ALA 95 far 0 99 0 - 7.8-8.9 HA GLN 105 - H ALA 95 far 0 95 0 - 9.2-11.3 HA ILE 100 - H ALA 95 far 0 73 0 - 9.9-10.6 Violated in 1 structures by 0.00 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 3 out of 4 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 98 99 100 99 2.7-3.2 3.5=87, 2.9/431=54...(12) HA LEU 93 + H ALA 95 OK 76 96 85 93 3.5-4.4 3.6/431=45, 3.0/439=34...(13) HA3 GLY 94 + H ALA 95 OK 72 73 100 99 3.3-3.6 3.5=87, 2.9/431=54...(13) HA LEU 62 - H ALA 95 far 0 89 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A): 1 out of 11 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.7-2.8 3.0=100 HA GLN 91 - H LEU 89 far 0 83 0 - 6.5-6.8 HA GLN 105 - H GLN 101 far 0 58 0 - 7.6-8.2 HA GLN 82 - H LEU 89 far 0 100 0 - 8.3-9.0 HA ALA 115 - H LEU 89 far 0 95 0 - 8.6-10.0 HA ALA 116 - H GLN 101 far 0 56 0 - 8.7-10.4 QA GLY 106 - H GLN 101 far 0 87 0 - 9.2-9.9 QA GLY 127 - H GLN 101 far 0 70 0 - 9.3-19.5 HA ALA 116 - H LEU 89 far 0 71 0 - 9.6-10.6 HA ALA 115 - H GLN 101 far 0 78 0 - 9.8-10.5 HA GLN 59 - H LEU 89 far 0 99 0 - 9.9-11.2 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 6 assignments used, quality = 0.99: HE21 GLN 101 + H LEU 96 OK 92 100 100 92 1.8-3.5 3.5/1184=31, 1198/4.1=28...(15) H ALA 95 + H LEU 96 OK 92 100 100 92 2.7-3.1 445=54, 1111/3.7=47...(10) HE21 GLN 59 - H LEU 396 far 0 100 0 - 6.5-13.4 H GLY 57 - H LEU 96 far 0 100 0 - 7.0-8.3 H GLY 57 - H LEU 396 far 0 100 0 - 8.0-10.6 HE21 GLN 59 - H LEU 96 far 0 100 0 - 9.3-10.3 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 3.7-4.3 224/454=84, 466=80...(6) Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 1 out of 5 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 2.3-2.6 231=94, 235/1136=42...(15) H ARG 103 - H GLN 101 far 0 97 0 - 3.9-4.2 QE PHE 47 - H LEU 89 far 0 87 0 - 4.8-5.6 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 8.0-9.7 H GLU 67 - H LEU 89 far 0 64 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 2 out of 5 assignments used, quality = 0.94: HA3 GLY 94 + HE21 GLN 101 OK 85 90 100 94 2.4-3.4 3306/1.7=41, 3307=37...(11) HA2 GLY 94 + HE21 GLN 101 OK 60 92 70 93 3.7-4.9 3302/1.7=44, ~3306=34...(9) HA LEU 93 - HE21 GLN 101 far 8 83 10 - 3.7-4.9 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 8.5-10.1 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 2 out of 5 assignments used, quality = 0.97: HA3 GLY 94 + HE22 GLN 101 OK 87 90 100 97 1.7-3.7 1.8/3302=53, 3306=48...(9) HA2 GLY 94 + HE22 GLN 101 OK 77 92 88 96 3.1-4.6 3302=52, 1.8/3306=50...(8) HA LEU 93 - HE22 GLN 101 far 14 83 18 - 2.7-5.8 HA LEU 62 - HE22 GLN 101 far 0 98 0 - 6.9-12.0 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.8-3.0 467=99, 3535/1213=48...(11) H GLY 127 - H ALA 102 far 0 96 0 - 9.9-20.2 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 2.7-2.9 230=98, 242/1795=57...(9) H ILE 100 - H ALA 102 far 12 100 13 - 3.9-4.3 Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.7-2.9 3.0=100 HA GLU 90 - H LEU 96 far 0 76 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 4.41 A increased from 3.92 A): 2 out of 5 assignments used, quality = 0.95: HA LEU 93 + H LEU 96 OK 81 83 100 98 3.6-4.3 3332/1188=59...(9) HA3 GLY 94 + H LEU 96 OK 76 90 95 88 3.7-5.1 3.5/445=41, 3340/4.1=36...(6) HA2 GLY 94 - H LEU 96 far 7 92 8 - 4.1-5.4 HA LEU 62 - H LEU 96 far 0 98 0 - 6.9-9.8 HA VAL 104 - H LEU 96 far 0 71 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 5.50 A increased from 4.86 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + H LEU 96 OK 100 100 100 100 4.7-5.9 3521=96, 3331/1188=87...(13) Violated in 3 structures by 0.03 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.7-4.8 4.8=100 HB2 PHE 50 - H LEU 96 far 0 68 0 - 6.8-8.8 Violated in 1 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 2.9-2.9 2.9=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.3-3.4 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.9-7.4 HA ARG 103 - H GLU 99 far 0 68 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 2 out of 5 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 97 100 100 97 2.7-3.0 3.8/1190=68, 3445=66...(4) HD2 PRO 97 + H GLU 99 OK 60 83 93 79 4.5-5.4 3.6/1190=70, 245/224=18...(4) QA GLY 128 - H GLU 99 far 0 100 0 - 5.9-21.6 HA GLU 54 - H GLU 99 far 0 99 0 - 6.3-9.3 HD2 PRO 126 - H GLU 99 far 0 90 0 - 8.9-19.7 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.7-4.3 453=100, 454/224=91...(6) H GLY 127 - H GLU 99 far 0 100 0 - 7.5-21.6 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.8-3.0 457=93, 1213/4.1=44...(11) H GLY 106 - H GLN 101 far 0 78 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 5.45 A increased from 4.85 A): 1 out of 4 assignments used, quality = 1.00: H LEU 96 + H GLN 101 OK 100 100 100 100 5.1-5.5 1188/1140=76, 462/2.9=69...(12) QD PHE 92 - H LEU 89 far 13 77 18 - 5.9-6.4 QD PHE 92 - H GLN 101 far 0 93 0 - 7.4-8.2 HE22 GLN 59 - H LEU 389 far 0 70 0 - 8.8-14.2 Violated in 1 structures by 0.00 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 4.20 A increased from 3.53 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 98 + H GLN 101 OK 100 100 100 100 3.7-4.2 3438=94, 3435/454=51...(9) HA LEU 86 + H LEU 89 OK 41 51 95 84 4.4-5.0 3.6/366=41, 3088=37...(5) HA GLU 99 - H GLN 101 far 0 96 0 - 4.9-5.3 HA ARG 103 - H GLN 101 far 0 85 0 - 6.7-7.1 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 13 assignments used, quality = 0.48: HD3 PRO 112 + H LEU 89 OK 48 51 100 95 2.6-3.5 2.3/3811=55, 411/404=34...(10) HA LEU 93 - H GLN 101 far 0 65 0 - 4.9-7.0 HA ARG 66 - H LEU 89 far 0 64 0 - 5.2-7.4 HA LEU 84 - H LEU 89 far 0 74 0 - 5.5-6.2 HA LEU 62 - H LEU 89 far 0 87 0 - 6.1-7.1 HA3 GLY 94 - H GLN 101 far 0 98 0 - 6.2-6.9 HA VAL 104 - H GLN 101 far 0 87 0 - 7.2-7.5 HA2 GLY 94 - H GLN 101 far 0 78 0 - 7.9-8.4 HA GLU 113 - H LEU 89 far 0 68 0 - 8.5-9.2 HA LEU 93 - H LEU 89 far 0 51 0 - 8.6-9.2 HA GLU 113 - H LEU 389 far 0 68 0 - 9.4-11.8 HA LYS 80 - H LEU 89 far 0 81 0 - 9.8-10.8 HA2 GLY 94 - H LEU 89 far 0 62 0 - 10.0-10.4 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 2.9=100 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.11 A): 1 out of 5 assignments used, quality = 0.98: HB2 PHE 92 + H LEU 89 OK 98 100 100 98 4.6-5.2 3168/3.0=85, 3185/4.7=60...(5) HD2 ARG 66 - H LEU 89 far 5 97 5 - 5.3-11.0 HA CYS 69 - H LEU 89 far 0 90 0 - 8.2-9.6 HB2 PHE 92 - H GLN 101 far 0 87 0 - 9.3-11.3 HD2 ARG 66 - H LEU 389 far 0 97 0 - 9.4-13.8 Violated in 1 structures by 0.00 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.77 A increased from 3.55 A): 1 out of 6 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.5-3.6 3.6=100 HA PRO 112 - H LEU 89 far 2 62 3 - 4.3-5.5 HA PHE 92 - H LEU 89 far 0 83 0 - 6.4-6.8 HB3 SER 111 - H LEU 89 far 0 84 0 - 6.7-7.5 HA GLN 105 - H GLN 101 far 0 63 0 - 7.6-8.2 HA PHE 92 - H GLN 101 far 0 98 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 5.10 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.7-5.0 3523=100, 434/1194=84...(15) Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.24: HA PRO 98 + HE21 GLN 101 OK 24 100 25 97 4.3-7.0 3436=62, 478/1.7=60...(5) HA GLU 99 - HE21 GLN 101 far 0 96 0 - 7.8-9.6 HA PHE 50 - HE21 GLN 101 far 0 78 0 - 7.8-9.5 HA ARG 103 - HE21 GLN 101 far 0 85 0 - 9.7-11.0 Violated in 19 structures by 0.99 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 5.50 A increased from 4.97 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 4.3-6.1 475/1.7=87, 4089/3.5=87...(12) HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 9.1-13.0 Violated in 13 structures by 0.30 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 5.50 A increased from 4.80 A): 1 out of 3 assignments used, quality = 0.82: HA PRO 98 + HE22 GLN 101 OK 82 100 83 99 5.0-7.3 476/1.7=95, 3438/482=58...(4) HA PHE 50 - HE22 GLN 101 far 0 78 0 - 6.8-9.5 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 8.9-10.0 Violated in 13 structures by 0.33 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 far 15 97 15 - 2.6-5.1 HE21 GLN 59 - HE22 GLN 401 far 0 99 0 - 7.7-14.5 H GLY 57 - HE22 GLN 101 far 0 99 0 - 8.4-11.1 HE21 GLN 64 - HE22 GLN 101 far 0 63 0 - 8.6-12.1 H GLY 57 - HE22 GLN 401 far 0 99 0 - 9.5-13.8 HE21 GLN 64 - HE22 GLN 401 far 0 63 0 - 9.8-16.7 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 - 5.3-8.0 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 4 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.4-4.7 4109/1194=71...(15) H GLN 59 - HE21 GLN 101 far 0 96 0 - 8.3-10.5 H GLN 59 - HE21 GLN 401 far 0 96 0 - 8.8-14.1 H ALA 116 - HE21 GLN 101 far 0 100 0 - 9.7-11.7 Violated in 2 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 4 assignments used, quality = 1.00: H GLN 101 + HE22 GLN 101 OK 100 100 100 100 4.5-5.6 481/1.7=96, 4109/3.5=85...(13) H GLN 59 - HE22 GLN 101 far 0 96 0 - 7.5-11.5 H GLN 59 - HE22 GLN 401 far 0 96 0 - 8.1-14.1 H ALA 116 - HE22 GLN 101 far 0 100 0 - 8.7-12.7 Violated in 12 structures by 0.06 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 - 6.3-7.0 HA HIS 51 - H ALA 102 far 0 92 0 - 9.8-11.0 Violated in 20 structures by 2.37 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 2.9=100 HA PRO 98 + H ALA 102 OK 48 83 90 65 3.0-4.0 3438/467=24, 3437=24...(6) HA GLU 99 - H ALA 102 far 0 97 0 - 4.1-4.7 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.93: H ARG 103 + H VAL 104 OK 93 97 100 96 2.4-2.7 226=38, 495/637=32...(14) H ILE 100 - H VAL 104 far 0 100 0 - 5.8-6.4 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 6.9-8.1 H TRP 72 - H GLU 41 far 0 62 0 - 7.9-8.6 QE PHE 47 - H GLU 41 far 0 85 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 2.0-2.6 491=99, 1233/4.0=50...(8) HE21 GLN 107 + H ARG 108 OK 22 73 43 69 3.5-6.2 2.7/1245=41, 508/3.6=25...(8) H SER 111 - H ARG 108 far 0 99 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 5.50 A increased from 4.41 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 2.2-5.5 3571=100, 489/1.7=95...(12) HA2 GLY 110 - HE22 GLN 107 far 0 87 0 - 6.7-12.2 HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 8.3-18.6 Violated in 2 structures by 0.01 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.61 A increased from 4.34 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.8-4.6 3588/2.7=67, 3571/1.7=57...(14) HA2 GLY 110 - HE21 GLN 107 far 0 71 0 - 7.5-13.0 HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 8.7-18.3 Violated in 2 structures by 0.00 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.84: H GLY 106 + H GLN 107 OK 84 99 100 85 2.4-2.7 4.7=59, 4.6/509=29...(4) H ALA 102 - H GLN 107 far 0 99 0 - 8.1-8.9 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 = 0.91: H ARG 108 + H GLN 107 OK 91 99 100 92 2.0-2.6 487=66, 4.0/1233=43...(8) Violated in 0 structures by 0.00 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.4-2.7 4.7=100 HE21 GLN 107 - H GLY 106 poor 18 73 35 68 3.5-7.2 6.9/490=32, 506/2.5=25...(4) 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 2.7-3.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.4-2.8 637=100, 3.3/1219=43...(11) H GLY 121 - H GLN 105 far 0 100 0 - 9.5-10.4 H ALA 115 - H GLN 105 far 0 73 0 - 9.8-10.8 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 = 0.85: H ARG 103 + H GLN 105 OK 85 87 100 98 3.5-3.7 486/637=73, 3.6/513=50...(7) H ILE 100 - H GLN 105 far 0 95 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 1.9-4.2 1591=92, 1588/2.9=73...(8) HA PRO 98 - HE21 GLN 105 poor 14 63 23 - 4.9-6.9 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + HE22 GLN 105 OK 98 98 100 100 2.4-5.0 496/1.7=84, 1588/2.9=78...(7) HA PRO 98 - HE22 GLN 105 lone 6 83 68 11 4.3-7.7 4094/1229=11 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 7.1-10.5 Violated in 1 structures by 0.00 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 3.4-3.5 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.3 3.0=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 - 8.3-9.1 Violated in 20 structures by 5.55 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.51 A increased from 4.25 A): 1 out of 4 assignments used, quality = 0.33: HA GLN 105 + H ARG 108 OK 33 95 100 35 3.6-4.4 527/491=29, 3279/1251=8 QA GLY 127 - H ARG 108 far 0 85 0 - 7.4-19.7 QA GLY 121 - H ARG 108 far 0 97 0 - 9.6-11.1 HB3 SER 111 - H ARG 108 far 0 99 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.69: HD2 PRO 109 + H ARG 108 OK 69 78 100 89 2.3-3.2 4.8=53, 1.8/3709=51...(7) Violated in 0 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.55: HA ALA 115 + HE22 GLN 107 OK 38 95 48 84 4.8-7.5 3937/3914=51, 506/1.7=44...(4) QA GLY 106 + HE22 GLN 107 OK 28 100 33 86 3.8-8.1 ~1232=44, 4.4/504=44...(6) QA GLY 121 - HE22 GLN 107 poor 15 65 23 - 3.7-7.7 QA GLY 127 - HE22 GLN 107 far 4 87 5 - 4.8-19.4 HA GLN 105 - HE22 GLN 107 far 0 73 0 - 5.4-8.8 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 8.0-11.0 Violated in 13 structures by 0.23 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 2.7-5.5 1424/2.7=97, 5.4=96...(6) HA ARG 108 - HE22 GLN 107 far 11 87 13 - 5.1-8.4 HA LEU 122 - HE22 GLN 107 lone 0 76 33 1 4.2-9.0 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 7.1-12.4 HB2 SER 111 - HE22 GLN 107 far 0 73 0 - 8.9-14.6 Violated in 2 structures by 0.01 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 124 - HE21 GLN 107 far 0 97 0 - 9.9-15.6 Violated in 20 structures by 7.79 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 2 out of 6 assignments used, quality = 0.49: HA ALA 115 + HE21 GLN 107 OK 31 83 55 69 4.3-8.1 503/1.7=43, 3942/3920=29 QA GLY 106 + HE21 GLN 107 OK 26 100 30 86 4.0-7.0 4.4/508=45, ~1232=42...(6) QA GLY 127 - HE21 GLN 107 far 5 97 5 - 4.6-19.3 QA GLY 121 - HE21 GLN 107 far 2 83 3 - 5.2-7.8 HA GLN 105 - HE21 GLN 107 far 0 89 0 - 5.6-7.9 HA PRO 112 - HE21 GLN 107 far 0 76 0 - 9.5-13.4 Violated in 16 structures by 0.28 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 5.43 A increased from 4.83 A): 2 out of 2 assignments used, quality = 0.87: HA LEU 118 + HE21 GLN 107 OK 84 99 93 92 2.6-6.1 3.0/1239=77, 887/1240=34...(5) HA ARG 103 + HE21 GLN 107 OK 20 100 33 62 3.8-8.8 3570/489=40, 4.4/1240=32...(4) Violated in 0 structures by 0.00 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.98: HA GLN 107 + HE21 GLN 107 OK 98 99 100 99 3.3-4.6 1424/2.7=85, 5.4=57...(7) HA LEU 122 - HE21 GLN 107 poor 19 76 25 - 4.0-8.4 HA ARG 108 - HE21 GLN 107 poor 13 87 33 47 4.6-8.5 ~1245=33, 3.0/487=10...(4) HA ARG 123 - HE21 GLN 107 far 0 99 0 - 7.1-12.1 HB2 SER 111 - HE21 GLN 107 far 0 73 0 - 9.5-15.7 Violated in 1 structures by 0.01 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.98: H GLN 105 + H GLN 107 OK 98 99 100 99 3.8-4.2 3.6/528=74, 3.7/1235=71...(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 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 8.2-10.9 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 8.7-11.2 HE22 GLN 59 - HE21 GLN 107 far 0 96 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.23: H GLN 105 + HE22 GLN 107 OK 23 92 33 78 4.5-8.7 3.6/488=52, 4.6/1243=37...(4) H GLU 60 - HE22 GLN 407 far 0 90 0 - 9.8-19.3 Violated in 15 structures by 2.20 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 4.30 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 3.6-4.1 1594=98, 1587/1216=75...(10) HA PRO 98 - H GLN 105 far 0 83 0 - 7.6-8.2 HA GLU 99 - H GLN 105 far 0 97 0 - 8.1-8.8 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 4 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.8 2.9=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.6-4.8 QA GLY 127 - H GLN 105 far 0 97 0 - 8.8-18.7 QA GLY 121 - H GLN 105 far 0 100 0 - 9.6-10.7 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 HA3 GLY 94 - H GLN 105 far 0 95 0 - 7.9-9.4 HD2 PRO 126 - H GLN 105 far 0 81 0 - 8.5-18.1 HD2 PRO 97 - H GLN 105 far 0 89 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.84: HA GLN 101 + H GLN 105 OK 84 85 100 99 3.4-3.8 738/637=66, 3597/1219=54...(8) HD3 PRO 109 - H GLN 105 far 0 85 0 - 5.5-7.0 Violated in 0 structures by 0.00 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.83: HA GLN 105 + HE21 GLN 105 OK 83 83 100 100 3.1-4.9 460/2.9=78, 520/1.7=66...(7) HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.2-8.9 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 7.3-11.4 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 8.6-12.8 Violated in 1 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 0 assignments used, quality = 0.00: Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 2.5-5.8 460/2.9=94, 517/1.7=90...(7) HA GLN 91 - HE22 GLN 105 far 0 89 0 - 6.9-11.0 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.2-10.3 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 8.3-12.5 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 9.9-15.0 Violated in 9 structures by 0.09 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 93 - HE22 GLN 105 far 12 97 13 - 4.1-8.6 HA2 GLY 94 - HE22 GLN 105 far 0 92 0 - 6.5-9.1 Violated in 17 structures by 1.46 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 = 0.96: HA ALA 102 + H GLY 106 OK 96 98 100 98 4.6-5.3 1587/4.0=83, 513/4.6=67 HA GLU 99 - H GLY 106 far 0 97 0 - 9.2-10.4 HA PRO 98 - H GLY 106 far 0 83 0 - 9.6-10.4 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 4 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.5-3.6 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 - 7.5-19.2 QA GLY 121 - H GLY 106 far 0 100 0 - 9.7-11.3 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 3 assignments used, quality = 0.70: HA VAL 104 + H GLY 106 OK 70 85 100 82 3.7-4.5 528/490=76, ~3609=22, 489/492=4 QA GLY 128 - H GLY 106 far 0 78 0 - 7.0-21.9 HD2 PRO 126 - H GLY 106 far 0 99 0 - 7.5-18.1 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.2-4.8 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 - 6.9-7.5 Violated in 20 structures by 3.19 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.96: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.9-2.9 2.9=100 HA GLN 105 + H GLN 107 OK 74 100 93 80 3.5-4.0 3.6/490=39, 2.9/509=29...(6) QA GLY 127 - H GLN 107 far 0 100 0 - 6.4-18.1 QA GLY 121 - H GLN 107 far 0 100 0 - 9.0-10.3 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 4 assignments used, quality = 0.82: HA VAL 104 + H GLN 107 OK 82 85 100 97 3.0-3.8 2.6/1235=66, 3.6/509=41...(10) QA GLY 128 - H GLN 107 far 0 78 0 - 6.3-20.8 HD2 PRO 126 - H GLN 107 far 0 99 0 - 7.4-17.3 HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.84 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.91: HD3 PRO 109 + H GLN 107 OK 91 97 100 93 3.9-5.0 4.8/491=60, 3616/3.4=58...(8) 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 11 87 13 - 5.0-7.3 Violated in 19 structures by 1.08 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 3.21 A increased from 2.86 A): 1 out of 2 assignments used, quality = 0.91: H VAL 119 + H LEU 118 OK 91 100 100 91 2.8-3.1 1313/3921=39, 4.7=33...(7) H VAL 119 - H ARG 123 far 0 46 0 - 5.4-6.9 Violated in 1 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.6-2.9 599=100, 807/1312=42...(5) 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 4 assignments used, quality = 0.99: H ALA 116 + H ALA 117 OK 99 100 100 99 2.4-2.9 631=85, 1662/1294=42...(13) H GLN 59 - H ALA 117 far 0 85 0 - 5.3-8.2 H LEU 68 - H ALA 417 far 0 100 0 - 6.9-10.0 H GLN 59 - H ALA 417 far 0 85 0 - 7.4-17.1 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 = 0.94: H GLU 114 + H ALA 115 OK 94 100 100 94 1.9-2.7 1277/1282=35...(14) H LEU 118 - H ALA 115 far 0 100 0 - 4.7-5.3 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 2.4-2.8 536=86, 564/534=38...(14) H GLY 110 - H GLU 114 far 0 100 0 - 5.7-6.8 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 2 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.4-2.8 535=99, 534/564=43...(14) H LEU 118 - H GLU 113 far 0 100 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: H GLY 110 + H SER 111 OK 99 100 100 99 2.0-2.7 538=81, 3.6/553=31...(16) H GLU 113 - H SER 111 far 0 99 0 - 4.8-5.3 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 2.0-2.7 537=99, 553/3.6=35...(16) H GLN 107 - H GLY 110 far 0 92 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 0 out of 2 assignments used, quality = 0.00: H GLU 114 - H GLY 110 far 0 100 0 - 5.7-6.8 H LEU 118 - H GLY 110 far 0 98 0 - 7.7-8.8 Violated in 20 structures by 1.02 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.50 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 4.3-5.6 566/537=84, 1283/4.3=77...(11) H GLN 91 - H GLY 110 far 0 90 0 - 8.2-9.0 Violated in 2 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 2 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 3.9-4.5 563=100, 534/566=74...(10) H LEU 118 - H SER 111 far 0 100 0 - 7.6-8.2 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 2 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 3.1-3.8 566=100, 1284/1263=57...(14) H GLN 91 - H SER 111 far 0 73 0 - 7.8-8.6 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 3 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.6-4.1 564=100, 534/535=83...(13) H ARG 70 - H GLU 413 far 0 83 0 - 8.9-11.7 H GLN 91 - H GLU 113 far 0 73 0 - 9.0-9.6 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 5 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.4-4.9 634=95, 975/3.0=80...(12) H LEU 89 - H GLU 113 far 0 100 0 - 6.2-6.9 H LEU 68 - H GLU 413 far 0 100 0 - 8.0-11.1 H GLN 59 - H GLU 113 far 0 85 0 - 9.0-10.9 H GLN 59 - H GLU 413 far 0 85 0 - 10.0-15.0 Violated in 1 structures by 0.00 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + H GLU 113 OK 99 100 100 99 4.1-4.4 3.0/550=74, 3732/549=68...(7) Violated in 0 structures by 0.00 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 2 out of 9 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 PRO 112 + H GLU 113 OK 93 100 100 93 3.8-3.9 1.8/549=57, 2.3/3814=31...(10) HA LEU 62 - H GLU 413 far 0 83 0 - 6.3-11.4 HA LEU 62 - H GLU 113 far 0 83 0 - 6.4-8.0 HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.3-7.9 HA ARG 66 - H GLU 113 far 0 100 0 - 7.6-10.8 HA ARG 66 - H GLU 413 far 0 100 0 - 7.7-8.4 HA GLU 113 - H GLU 413 far 0 100 0 - 7.8-11.8 HD3 PRO 112 - H GLU 413 far 0 100 0 - 9.5-12.5 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 7 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.5-3.5 3.6=100 HB3 SER 111 + H GLU 113 OK 86 92 98 96 3.8-4.4 1.8/550=72, 3.0/545=46...(7) HA GLN 59 - H GLU 113 far 0 76 0 - 6.8-9.3 HA GLN 59 - H GLU 413 far 0 76 0 - 7.4-12.9 HA PHE 92 - H GLU 113 far 0 93 0 - 8.3-9.3 HA GLN 82 - H GLU 113 far 0 68 0 - 9.3-10.9 HA PRO 112 - H GLU 413 far 0 100 0 - 9.5-12.8 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 5 assignments used, quality = 0.97: HD2 PRO 112 + H GLU 113 OK 97 99 100 98 2.6-2.7 2.3/3814=44, 3815=42...(10) HA ALA 63 - H GLU 413 far 2 71 3 - 4.3-6.8 HA ALA 63 - H GLU 113 far 0 71 0 - 7.8-11.5 HA GLN 64 - H GLU 413 far 0 99 0 - 8.3-10.7 HD2 PRO 112 - H GLU 413 far 0 99 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.96: HB2 SER 111 + H GLU 113 OK 96 100 100 96 2.2-3.9 3736=69, 3.0/545=48...(5) HA ALA 61 - H GLU 413 far 0 100 0 - 9.7-12.4 Violated in 1 structures by 0.00 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.35 A increased from 3.87 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + H SER 111 OK 97 97 100 100 3.9-4.3 2.3/1261=81, 3.6/537=72...(13) HA LEU 87 - H SER 111 far 0 78 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.93 A increased from 3.70 A): 1 out of 3 assignments used, quality = 0.99: HB2 SER 111 + H SER 111 OK 99 100 100 99 3.5-4.0 4.1=91, 1.8/557=77...(5) HA ARG 108 - H SER 111 far 0 100 0 - 6.1-6.8 HA GLN 107 - H SER 111 far 0 90 0 - 9.9-10.3 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 3 assignments used, quality = 0.00: HA GLU 114 - H SER 111 far 0 100 0 - 5.7-6.0 HA GLU 85 - H SER 111 far 0 98 0 - 6.5-8.1 HA ALA 63 - H SER 411 far 0 85 0 - 7.5-11.2 Violated in 20 structures by 1.46 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.7-3.2 4.1=86, 1.8/554=73...(8) HA PRO 112 - H SER 111 far 0 93 0 - 4.8-5.0 HA GLN 105 - H SER 111 far 0 83 0 - 8.6-9.9 HA PHE 92 - H SER 111 far 0 100 0 - 9.1-9.9 HA GLN 91 - H SER 111 far 0 73 0 - 9.9-10.8 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 4 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.1-3.3 3.5=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.8-5.0 HA GLU 113 - H SER 111 far 0 87 0 - 6.9-7.3 HA VAL 104 - H SER 111 far 0 85 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 99 4.5-5.0 2.9/537=96, 3737/1258=57...(4) 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 - 9.3-10.5 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 2.3-2.5 2.9=100 HA ARG 108 - H GLY 110 lone 0 85 38 0 3.6-4.7 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.6-6.3 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 4 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.8-3.0 2.9=100 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.5-7.1 HA VAL 104 - H GLY 110 far 0 85 0 - 8.1-9.1 HA GLU 113 - H GLY 110 far 0 87 0 - 8.8-9.6 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 3.9-4.5 541=94, 566/534=71...(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 3.6-4.1 543=80, 535/534=74...(13) H GLY 110 - H ALA 115 far 10 97 10 - 4.3-5.6 Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.4-2.7 630=87, 982/3.1=48...(13) H LEU 89 - H ALA 115 far 0 100 0 - 7.0-8.0 H GLN 59 - H ALA 115 far 0 85 0 - 7.8-10.2 H LEU 68 - H ALA 415 far 0 100 0 - 8.9-11.3 H GLN 59 - H ALA 415 far 0 85 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 3.1-3.8 542=86, 563/534=52...(14) H GLN 107 - H ALA 115 far 0 99 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.83 A increased from 4.07 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 113 + H ALA 115 OK 100 100 100 100 4.2-4.8 3.5/534=88, 3.0/564=78...(9) HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.6-5.9 HA2 GLY 110 - H ALA 115 far 0 87 0 - 6.0-6.7 HA LEU 62 - H ALA 115 far 0 83 0 - 7.1-9.5 HA LEU 62 - H ALA 415 far 0 83 0 - 7.7-13.6 HA VAL 104 - H ALA 115 far 0 100 0 - 8.4-9.1 HA ARG 66 - H ALA 415 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.5-3.5 3.6=100 HA ALA 63 - H ALA 415 far 0 96 0 - 4.9-8.9 HA GLU 85 - H ALA 115 far 0 90 0 - 7.8-9.1 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 7 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.8-2.9 3.0=100 HA LEU 89 - H ALA 115 far 0 93 0 - 5.0-5.4 HA ALA 116 - H ALA 115 far 0 71 0 - 5.0-5.3 HA GLN 59 - H ALA 115 far 0 99 0 - 6.4-9.3 HA GLN 59 - H ALA 415 far 0 99 0 - 7.7-14.9 HA GLN 105 - H ALA 115 far 0 73 0 - 8.7-10.3 QA GLY 121 - H ALA 115 far 0 65 0 - 9.4-10.2 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 2.9=100 HA ALA 63 - H GLU 414 lone 3 100 23 12 3.4-8.4 2.1/1694=5, ~155=4, ~2062=3 HA GLU 85 - H GLU 114 far 0 73 0 - 7.3-8.9 HA GLN 64 - H GLU 414 far 0 76 0 - 7.6-10.3 HA ALA 63 - H GLU 114 far 0 100 0 - 9.9-13.8 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 7 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.3-3.6 3.5=100 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.3-5.8 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.3-6.9 HA LEU 62 - H GLU 414 far 0 95 0 - 6.8-13.1 HA ARG 66 - H GLU 414 far 0 99 0 - 7.3-9.3 HA LEU 62 - H GLU 114 far 0 95 0 - 7.8-10.0 HA ARG 66 - H GLU 114 far 0 99 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + H GLU 114 OK 99 100 100 99 4.6-5.1 2.9/563=80, 545/535=73...(6) Violated in 1 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.98 A increased from 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + H ALA 115 OK 100 100 100 100 4.2-5.0 2.3/1283=97, 2.3/3704=90...(12) Violated in 1 structures by 0.00 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.68 A increased from 2.52 A): 1 out of 3 assignments used, quality = 0.71: H LEU 118 + H ALA 117 OK 71 100 100 71 2.0-2.8 1304/3.1=33, 4.6=19...(9) H GLU 114 - H ALA 117 far 0 98 0 - 4.8-5.5 HE21 GLN 71 - H ALA 417 far 0 71 0 - 5.6-12.2 Violated in 3 structures by 0.01 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 113 - H ALA 117 far 9 71 13 - 4.6-6.2 HD3 PRO 58 - H ALA 117 far 0 99 0 - 7.2-8.9 HA VAL 104 - H ALA 117 far 0 68 0 - 7.4-8.6 HA ARG 66 - H ALA 417 far 0 76 0 - 8.8-11.1 HD3 PRO 112 - H ALA 117 far 0 89 0 - 9.0-9.8 HA2 GLY 110 - H ALA 117 far 0 100 0 - 9.7-10.6 HD3 PRO 58 - H ALA 417 far 0 99 0 - 9.7-18.7 Violated in 20 structures by 0.99 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.98: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.0-3.5 3.6=100 HA ALA 115 + H ALA 117 OK 61 73 85 98 3.2-4.5 2.1/1295=70, 3.6/533=58...(9) HA LEU 89 - H ALA 117 far 0 76 0 - 8.1-9.0 HA LEU 65 - H ALA 417 far 0 100 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 4.62 A increased from 3.70 A): 2 out of 6 assignments used, quality = 0.72: HA GLU 114 + H ALA 117 OK 62 73 100 85 3.2-4.6 5.0/1295=51, 3874/533=50...(5) HA ALA 63 + H ALA 417 OK 27 97 73 38 3.8-9.0 2.1/1296=21, ~522=12, ~523=10 HA GLN 64 - H ALA 417 far 0 98 0 - 5.7-7.2 HD2 PRO 58 - H ALA 117 far 0 83 0 - 7.1-9.0 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.6-9.6 HA TYR 52 - H ALA 417 far 0 97 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 2 out of 6 assignments used, quality = 0.97: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.8-2.9 2.9=100 HA GLU 60 + H ALA 417 OK 27 99 78 35 2.8-11.7 2248=16, 1624/3.7=13...(5) HA GLU 67 - H ALA 417 far 0 89 0 - 6.2-10.4 HA THR 56 - H ALA 417 far 0 73 0 - 8.1-17.3 HA2 GLY 57 - H ALA 417 far 0 81 0 - 9.0-17.5 HA2 GLY 57 - H ALA 117 far 0 81 0 - 9.5-11.2 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 = 0.79: H ARG 44 + H ALA 42 OK 79 87 100 91 4.0-4.4 160/3.6=67, 121/4.4=58...(4) 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 = 1.00: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.7-2.8 3.0=100 HA2 GLY 39 + H ALA 42 OK 54 97 95 59 3.3-4.7 1504/3.0=31, ~1510=20...(4) HA ALA 43 - H ALA 42 far 0 100 0 - 5.2-5.4 HA LEU 68 - H ALA 42 far 0 92 0 - 10.0-11.8 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 1 assignment used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 4.3-5.2 3973/1312=91...(10) 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 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.41: HA ALA 115 + H VAL 119 OK 41 99 50 83 3.5-4.8 3942/1313=55, 586/531=50...(4) HA ALA 116 - H VAL 119 poor 18 87 30 69 3.9-4.7 3883/3969=29...(6) HA GLN 59 - H VAL 119 far 0 95 0 - 6.8-9.8 HA GLN 59 - H VAL 419 far 0 95 0 - 7.9-16.8 QA GLY 127 - H VAL 119 far 0 71 0 - 8.0-16.1 QA GLY 106 - H VAL 119 far 0 98 0 - 8.7-10.2 HA LEU 89 - H VAL 119 far 0 99 0 - 9.6-10.3 Violated in 18 structures by 0.49 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100 HA GLU 60 - H VAL 419 far 2 90 3 - 4.1-12.1 HA ARG 103 - H VAL 119 far 0 71 0 - 7.7-9.4 HA2 GLY 57 - H VAL 419 far 0 100 0 - 7.9-17.3 HA2 GLY 57 - H VAL 119 far 0 100 0 - 8.3-10.7 HA GLU 67 - H VAL 419 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 1 out of 10 assignments used, quality = 0.98: HA ALA 115 + H LEU 118 OK 98 99 100 99 3.1-3.9 3895=81, 3942/3921=52...(9) HA ALA 116 - H LEU 118 far 7 87 8 - 4.1-5.3 HA GLN 59 - H LEU 118 far 0 95 0 - 6.8-10.7 QA GLY 127 - H ARG 123 far 0 27 0 - 6.9-11.9 QA GLY 127 - H LEU 118 far 0 71 0 - 7.8-18.3 HA GLN 59 - H LEU 418 far 0 95 0 - 7.8-17.0 HA ALA 116 - H ARG 123 far 0 35 0 - 8.4-10.7 HA LEU 89 - H LEU 118 far 0 99 0 - 9.1-10.2 QA GLY 106 - H LEU 118 far 0 98 0 - 9.6-10.8 HA ALA 115 - H ARG 123 far 0 45 0 - 9.8-10.9 Violated in 3 structures by 0.02 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.97: QA GLY 127 + H GLY 127 OK 97 97 100 100 2.2-2.5 2.5=100 QA GLY 121 - H GLY 127 far 10 100 10 - 2.6-14.2 QA GLY 106 - H GLY 127 far 0 65 0 - 6.7-19.1 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + H GLU 125 OK 97 99 100 98 1.7-4.3 590=68, 3.0/605=64...(6) Violated in 2 structures by 0.03 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.7-4.3 589=99, 605/3.0=78...(6) 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 1 assignment used, quality = 0.95: H ARG 123 + H ARG 124 OK 95 96 100 99 2.7-4.2 609=95, 4048/4.0=50...(5) Violated in 2 structures by 0.02 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 2.2-2.7 617=82, 1318/1324=33...(11) H VAL 104 - H LEU 122 far 0 100 0 - 6.0-6.9 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 2.1-2.7 603=75, 4.5/1326=28...(9) H LEU 118 - H LEU 122 far 0 89 0 - 5.8-6.6 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 2 assignments used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.7-4.0 597/592=82, 3.0/614=67...(7) H ALA 55 - H LEU 422 far 0 98 0 - 9.5-20.6 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 2.3-2.6 597=100, 1496/1495=43...(7) H ALA 55 - H GLY 421 far 0 98 0 - 9.8-20.4 Violated in 0 structures by 0.00 A. Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.97: H GLY 121 + H ASP 120 OK 97 100 100 97 2.3-2.6 596=79, 1495/1496=36...(7) H VAL 104 - H ASP 120 far 0 100 0 - 6.6-7.8 H ALA 115 - H ASP 120 far 0 73 0 - 8.2-8.8 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 2.6-2.9 532=91, 3969/807=39...(5) 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 3.2-3.5 3.6=100 HD2 PRO 97 - H ALA 55 far 2 83 3 - 4.6-6.9 HA GLU 54 - H ALA 355 far 0 99 0 - 4.8-11.4 QA GLY 128 - H ALA 55 far 0 100 0 - 5.9-25.1 QA GLY 128 - H ALA 355 far 0 100 0 - 6.3-23.1 HD3 PRO 58 - H ALA 355 far 0 76 0 - 6.7-14.2 HD2 PRO 97 - H ALA 355 far 0 83 0 - 7.3-11.0 HD3 PRO 98 - H ALA 55 far 0 100 0 - 7.8-10.3 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.9-8.9 HD2 PRO 126 - H ALA 355 far 0 90 0 - 9.9-23.1 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - H ALA 55 far 0 68 0 - 7.5-9.2 HA HIS 51 - H ALA 55 far 0 92 0 - 9.4-10.4 Violated in 20 structures by 3.88 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 6 assignments used, quality = 0.99: H LEU 122 + H ARG 123 OK 99 100 100 99 2.1-2.7 593=96, 1326/4.5=33...(9) HE21 GLN 64 - H LEU 418 far 0 46 0 - 5.0-11.0 HE21 GLN 59 - H LEU 118 far 0 22 0 - 5.1-8.9 H LEU 122 - H LEU 118 far 0 46 0 - 5.8-6.6 HE21 GLN 59 - H ARG 123 far 0 60 0 - 7.0-13.3 HE21 GLN 64 - H ARG 423 far 0 100 0 - 7.8-11.6 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.51 A increased from 3.12 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 124 + H GLU 125 OK 96 97 100 99 2.1-3.5 3.6=95, 3.0/589=49...(4) Violated in 2 structures by 0.00 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 5.05 A increased from 4.75 A): 1 out of 3 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.4-4.8 4.8=100 HA VAL 104 - H GLU 125 far 0 100 0 - 8.3-13.4 HA GLU 54 - H GLU 125 far 0 57 0 - 10.0-16.6 Violated in 0 structures by 0.00 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.95: HA ARG 123 + H ARG 124 OK 85 93 100 91 2.2-3.6 3.6=81, 2.9/609=44...(4) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.79 A increased from 3.57 A): 1 out of 2 assignments used, quality = 0.97: H ARG 124 + H ARG 123 OK 97 99 100 98 2.7-4.2 591=90, 4.0/4048=48...(5) H ARG 108 - H LEU 118 far 0 43 0 - 7.8-8.7 Violated in 2 structures by 0.03 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.95: HA ASP 120 + H ARG 123 OK 95 99 100 96 3.1-4.2 4031/4048=55, 614/593=54...(5) HA GLU 125 - H ARG 123 far 0 85 0 - 5.5-9.0 HA ASP 120 - H LEU 118 far 0 45 0 - 6.5-7.3 HA GLU 125 - H LEU 118 far 0 34 0 - 9.9-16.7 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 11 assignments used, quality = 0.99: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.3-2.9 2.9=100 HA LEU 122 + H ARG 123 OK 90 100 100 90 3.2-3.6 3.6=58, 3.0/593=44...(7) HB THR 56 - H ARG 423 far 0 81 0 - 4.8-15.0 HA ALA 61 - H LEU 418 far 0 46 0 - 7.5-13.2 HA LEU 122 - H LEU 118 far 0 46 0 - 7.9-8.7 HA GLN 107 - H LEU 118 far 0 37 0 - 7.9-8.8 HB THR 56 - H LEU 418 far 0 32 0 - 8.2-16.1 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.5-10.8 HA ARG 108 - H LEU 118 far 0 46 0 - 8.8-9.6 HA ARG 123 - H LEU 118 far 0 38 0 - 9.4-11.2 HA GLN 107 - H ARG 123 far 0 90 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 1.9-4.1 2.6/4048=89, 2.5/3565=79...(13) QD ARG 123 - H LEU 118 far 0 45 0 - 7.7-8.9 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 4 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 - 4.6-5.1 HB THR 56 - H LEU 422 far 0 63 0 - 5.4-16.5 HA GLN 107 - H LEU 122 far 0 98 0 - 8.2-9.4 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 3.5-4.2 3.6/592=74, 3.0/594=61...(6) HA GLU 125 - H LEU 122 far 0 68 0 - 5.5-10.8 Violated in 0 structures by 0.00 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.8-2.9 2.9=100 QA GLY 127 - H LEU 122 far 0 100 0 - 5.9-13.7 HA ALA 115 - H LEU 122 far 0 63 0 - 8.1-9.0 QA GLY 106 - H LEU 122 far 0 95 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 3.97 A increased from 3.73 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H LEU 122 OK 100 100 100 100 3.4-4.0 3963=58, 4006/3995=58...(12) Violated in 6 structures by 0.01 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.2-2.7 592=100, 1324/1318=39...(11) HE21 GLN 64 - H GLY 421 far 0 100 0 - 4.4-11.1 HE21 GLN 59 - H GLY 121 far 0 60 0 - 4.6-10.4 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 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.89: HA LEU 118 + H GLY 121 OK 89 99 100 91 3.0-3.7 1857=65, 4004/1318=32...(6) HA GLU 60 - H GLY 421 far 0 76 0 - 5.1-14.5 HA2 GLY 57 - H GLY 121 far 0 99 0 - 8.0-11.8 HA GLU 67 - H GLY 421 far 0 96 0 - 8.7-14.1 HA2 GLY 57 - H GLY 421 far 0 99 0 - 8.9-19.8 HA ARG 103 - H GLY 121 far 0 87 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 5 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 - 5.7-15.9 HA ALA 115 - H GLY 121 far 0 83 0 - 7.3-7.9 HA GLN 59 - H GLY 121 far 0 100 0 - 8.7-12.4 HA GLN 59 - H GLY 421 far 0 100 0 - 9.7-18.8 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.82 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 4.0-4.8 3.6/597=83, 616/592=77...(8) 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 2.8-2.9 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): 0 out of 2 assignments used, quality = 0.00: HA ALA 116 - H ASP 120 far 5 100 5 - 4.3-5.7 HA ALA 115 - H ASP 120 far 0 89 0 - 6.2-7.2 Violated in 20 structures by 1.09 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.79 A increased from 3.57 A): 1 out of 4 assignments used, quality = 0.59: HA ALA 117 + H ASP 120 OK 59 87 100 68 3.1-3.7 3900/1496=41, 3905=33 HA THR 56 - H ASP 420 far 10 99 10 - 4.1-16.1 HA ALA 55 - H ASP 420 far 0 83 0 - 8.5-19.8 HA GLU 53 - H ASP 420 far 0 68 0 - 9.5-17.1 Violated in 0 structures by 0.00 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 5.2-5.5 3.0/599=99, 1761/3979=74 HA GLU 125 - H VAL 119 far 0 68 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.95 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.67: HZ PHE 92 + H VAL 119 OK 67 71 95 100 4.0-6.0 3976/3979=72, 2.2/582=70...(10) HE22 GLN 107 - H VAL 119 poor 13 89 30 50 3.9-6.9 3919/1313=35, 503/584=22 HE22 GLN 59 - H VAL 119 far 0 100 0 - 6.0-9.4 QD PHE 92 - H VAL 119 far 0 100 0 - 6.0-7.0 H LEU 96 - H VAL 119 far 0 87 0 - 6.8-9.1 HE22 GLN 59 - H VAL 419 far 0 100 0 - 9.7-20.2 Violated in 3 structures by 0.09 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.50 A increased from 5.33 A): 1 out of 4 assignments used, quality = 0.99: HZ PHE 92 + H ASP 120 OK 99 100 100 99 5.4-6.0 174/807=87, 181/806=81...(4) HE22 GLN 107 - H ASP 120 far 17 95 18 - 5.0-8.7 HE22 GLN 59 - H ASP 120 far 7 65 10 - 4.6-8.6 HE22 GLN 64 - H ASP 420 lone 1 90 83 1 3.5-7.9 Violated in 18 structures by 0.20 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - H GLY 428 far 0 99 0 - 7.1-21.9 Violated in 20 structures by 7.63 A. Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 1 out of 7 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.4-2.7 565=100, 3.1/982=52...(13) H ARG 70 - H LEU 68 far 0 65 0 - 4.0-4.5 H GLY 121 - H ALA 116 far 0 90 0 - 7.7-8.6 H GLY 121 - H LEU 368 far 0 59 0 - 8.5-12.9 H ALA 115 - H LEU 368 far 0 72 0 - 8.9-11.3 H VAL 104 - H ALA 116 far 0 90 0 - 9.3-10.5 H ARG 70 - H ALA 416 far 0 96 0 - 9.9-13.0 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 7 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.4-2.9 533=100, 1294/1662=46...(13) H ALA 61 - H ALA 416 far 0 73 0 - 6.5-12.2 H ALA 117 - H LEU 368 far 0 71 0 - 6.9-10.0 H ALA 61 - H ALA 116 far 0 73 0 - 7.8-9.5 H GLU 90 - H ALA 116 far 0 87 0 - 9.0-9.8 H GLY 94 - H ALA 116 far 0 97 0 - 9.3-10.0 H ALA 61 - H LEU 68 far 0 46 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.4-4.9 544=100, 3.0/975=82...(12) H GLY 110 - H ALA 116 far 0 99 0 - 6.5-7.9 H GLU 113 - H LEU 368 far 0 71 0 - 8.0-11.1 Violated in 0 structures by 0.00 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 - 5.2-8.0 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 9.0-12.3 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, 1219/3582=42...(12) H GLY 39 - H GLU 41 far 0 85 0 - 5.1-5.9 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 2.4-2.7 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 - 6.1-7.5 HA ALA 43 - H GLY 39 far 0 78 0 - 7.9-9.0 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 = 0.73: QD PRO 38 + H GLY 39 OK 73 81 100 91 2.6-2.7 2.0/2529=53, 5.0=38...(7) Violated in 0 structures by 0.00 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 4.11 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 3.9-4.2 1506/3.0=71, 1559=66...(12) Violated in 5 structures by 0.01 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 2.2-3.5 1.8/643=77, 4.3/640=69...(4) HB3 TRP 72 - H GLY 39 far 0 97 0 - 8.2-10.4 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 3.0-4.8 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 3 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.9-4.4 4.4=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.1-6.8 HG3 GLU 76 - H GLY 39 far 0 98 0 - 9.9-16.0 Violated in 0 structures by 0.00 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 98 99 100 99 1.9-2.9 2529=80, 2.0/640=77...(7) HB3 PRO 38 + H GLY 39 OK 61 63 100 97 2.8-3.7 4.4=67, 2.9/640=63...(5) HB2 GLU 41 - H GLY 39 far 0 100 0 - 7.3-8.6 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 3.6-4.4 1504/3.0=69, 1510/3.0=65...(5) Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: HD1 TRP 72 + H ARG 44 OK 100 100 100 100 4.2-4.6 54=87, 1651/722=61...(8) HZ PHE 47 - H ARG 44 far 0 100 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 5.29 A increased from 4.98 A): 1 out of 3 assignments used, quality = 0.96: HD1 TRP 72 + HE ARG 44 OK 96 97 100 98 5.0-5.3 1832/2.9=59, 52/650=52...(7) HZ PHE 47 - HE ARG 44 far 0 99 0 - 6.9-9.4 H LEU 86 - HE ARG 44 far 0 100 0 - 9.3-12.5 Violated in 3 structures by 0.01 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.66: HA GLU 41 + HE ARG 44 OK 66 100 100 66 2.4-4.3 52/648=49, 128/6.9=34 Violated in 0 structures by 0.00 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.8-2.9 2.9=100 QD ARG 74 - HE ARG 44 far 0 96 0 - 8.0-10.8 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 2 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.6 2.9=100 HB2 CYS 69 - HE ARG 44 far 0 71 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.44 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 40 - HE ARG 44 far 2 65 3 - 5.9-8.4 HB2 MET 83 - HE ARG 44 far 0 83 0 - 8.9-11.5 HB2 PRO 38 - HE ARG 44 far 0 65 0 - 9.7-14.9 Violated in 20 structures by 1.90 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.13 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 2.9-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.10 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 2.7-4.0 4.0=100 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.25 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + H ARG 46 OK 99 100 100 100 5.0-5.3 3.0/397=94, 3.0/662=79...(5) Violated in 2 structures by 0.00 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 2.1-3.2 2.9/664=78, 1170/3.0=63...(10) HB2 PHE 47 - H ARG 46 far 0 81 0 - 5.5-6.0 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.86: HB3 PHE 47 + H ARG 46 OK 86 89 100 97 4.2-4.5 675/397=73, 3.0/658=53...(6) HB2 CYS 49 - H ARG 46 poor 17 60 28 - 4.5-7.4 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 5.02 A increased from 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 4.0-5.0 3.6/126=84, 1847=76...(6) HB3 TRP 72 - H ARG 46 far 0 65 0 - 6.7-7.5 QB PRO 40 - H ARG 46 far 0 100 0 - 8.6-9.3 Violated in 1 structures by 0.00 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 2 assignments used, quality = 0.95: QB ARG 46 + H ARG 46 OK 95 99 100 95 2.1-2.3 3.5=55, 2.1/666=32...(13) HB2 LEU 65 - H ARG 46 far 0 60 0 - 9.9-12.1 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 2 assignments used, quality = 0.94: HB2 LEU 45 + H ARG 46 OK 94 97 100 97 2.2-3.4 1.8/667=57, 1872=50...(9) QB ARG 48 - H ARG 46 far 0 89 0 - 4.5-5.7 Violated in 1 structures by 0.00 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.51 A increased from 3.31 A): 2 out of 4 assignments used, quality = 0.90: QG ARG 46 + H ARG 46 OK 85 85 100 100 3.1-3.6 2.1/664=83, 2.1/661=59...(9) HG LEU 45 + H ARG 46 OK 32 95 35 97 1.8-5.1 3.0/665=56, 3.0/667=47...(7) QG ARG 48 - H ARG 46 far 0 97 0 - 4.3-7.2 QB ALA 43 - H ARG 46 far 0 85 0 - 4.4-4.7 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.93 A increased from 3.70 A): 1 out of 1 assignment used, quality = 0.87: HB3 LEU 45 + H ARG 46 OK 87 87 100 100 2.9-4.0 1.8/665=87, 4.4=70...(8) Violated in 4 structures by 0.01 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.35: QD2 LEU 68 + H ARG 46 OK 35 95 38 98 4.4-5.8 2505/3.5=73, 2532=40...(7) HG LEU 65 - H ARG 46 far 0 78 0 - 9.9-12.0 Violated in 20 structures by 0.89 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.91 A increased from 4.36 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 3.5-4.7 1952=100, 3.1/665=88...(10) Violated in 0 structures by 0.00 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.61 A increased from 4.34 A): 1 out of 2 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 2.8-4.6 3.1/665=82, 3.1/667=74...(9) QD1 LEU 87 - H ARG 46 far 0 89 0 - 7.9-9.0 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 2 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.4-3.5 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 9.7-11.1 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 3 assignments used, quality = 0.95: HA LEU 45 + H PHE 47 OK 95 97 100 98 4.0-4.5 3.6/397=87, 1958/132=66 HA2 GLY 94 - H PHE 47 far 0 89 0 - 9.0-10.3 HA ARG 66 - H PHE 47 far 0 68 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.93: HB2 PHE 47 + H PHE 47 OK 93 95 100 99 3.2-3.5 4.0=73, 1.8/675=71...(9) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.7-7.3 Violated in 0 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.2 4.0=77, 1.8/674=75...(10) HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.6-7.0 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 3.2-3.8 745/132=48, 1846=42...(8) HB3 TRP 72 - H PHE 47 far 0 99 0 - 5.7-6.6 QB PRO 40 - H PHE 47 far 0 83 0 - 8.9-9.8 HG2 GLN 64 - H PHE 47 far 0 57 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.89: QB ARG 46 + H PHE 47 OK 89 93 100 95 2.7-3.0 4.0=71, 3.5/397=52...(7) HB2 LEU 65 - H PHE 47 far 0 99 0 - 7.3-9.6 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.62 A increased from 4.11 A): 2 out of 6 assignments used, quality = 0.97: QB ALA 43 + H PHE 47 OK 89 96 100 93 4.0-4.7 1627/677=59, 1653/397=47...(6) QG ARG 46 + H PHE 47 OK 68 68 100 100 4.5-4.6 2.1/677=93, 4.7=93...(4) HG LEU 45 - H PHE 47 far 12 99 13 - 4.2-6.7 QG ARG 48 - H PHE 47 far 10 100 10 - 3.9-6.2 QB ALA 95 - H PHE 47 far 0 98 0 - 9.1-10.9 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 2 assignments used, quality = 0.00: QD2 LEU 87 - H PHE 47 far 0 97 0 - 7.1-8.7 Violated in 20 structures by 3.47 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 4.13 A increased from 3.89 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 43 + H LEU 45 OK 96 100 100 96 3.7-4.0 3.6/124=60, 1576/126=47...(6) HA ALA 42 + H LEU 45 OK 86 90 100 95 3.5-4.0 1583/685=64, 1581/688=55...(7) HA LEU 68 - H LEU 45 far 0 73 0 - 8.1-9.9 HA2 GLY 39 - H LEU 45 far 0 85 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.86: QD ARG 46 + H LEU 45 OK 86 90 100 95 3.8-4.8 2.9/684=75, 661/126=68...(5) HB2 PHE 50 - H LEU 45 far 0 81 0 - 9.2-10.5 HA LEU 73 - H LEU 45 far 0 100 0 - 9.5-10.2 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 3.4-3.5 3.6=100 HB3 TRP 72 - H LEU 45 far 0 65 0 - 5.7-6.6 QB PRO 40 - H LEU 45 far 0 100 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.59 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.96: QB ARG 46 + H LEU 45 OK 96 99 100 96 4.1-4.5 664/126=86, 2.9/682=58...(4) HB2 LEU 65 - H LEU 45 far 0 60 0 - 10.0-12.4 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 3 assignments used, quality = 0.96: HB2 LEU 45 + H LEU 45 OK 96 97 100 99 2.1-2.7 3.7=73, 665/126=44...(13) QB ARG 48 - H LEU 45 far 0 89 0 - 4.3-5.0 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.84 A increased from 3.23 A): 2 out of 5 assignments used, quality = 0.98: HG LEU 45 + H LEU 45 OK 94 95 100 100 2.0-4.0 1949=87, 2.1/690=68...(12) QB ALA 43 + H LEU 45 OK 63 85 85 88 4.2-4.5 3.7/124=50, 2.1/680=33...(7) QG ARG 48 - H LEU 45 far 5 97 5 - 4.1-6.8 QG ARG 46 - H LEU 45 far 0 85 0 - 5.2-5.7 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 3.3-3.6 3.7=100 QB ALA 42 - H LEU 45 far 0 63 0 - 4.6-4.8 Violated in 0 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 4.01 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 2.4-4.0 1950=95, 2.1/690=74...(12) Violated in 0 structures by 0.00 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 1.9-4.0 2.1/1949=68, 2.1/688=67...(11) QD1 LEU 87 - H LEU 45 far 0 89 0 - 7.4-8.4 Violated in 5 structures by 0.05 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 6.12 A. Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.92: HG3 ARG 44 + H LEU 45 OK 92 100 100 92 2.7-5.0 1.8/1850=76, 707/124=61...(4) Violated in 4 structures by 0.01 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HA TRP 72 + H ALA 43 OK 99 99 100 100 3.5-5.0 1632/1654=94, ~1652=46...(9) Violated in 2 structures by 0.02 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.87: QD ARG 46 + H ALA 43 OK 87 90 100 97 4.4-5.4 ~1584=57, 1580/3.0=51...(6) HA LEU 73 - H ALA 43 far 0 100 0 - 7.6-8.4 HD2 ARG 70 - H ALA 43 far 0 97 0 - 9.6-12.6 Violated in 3 structures by 0.01 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.89 A increased from 4.60 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ALA 43 OK 99 100 100 99 5.0-5.2 3.0/121=88, ~716=45...(6) QB PRO 40 + H ALA 43 OK 97 100 100 97 4.6-5.2 2.2/740=87, ~1631=52...(4) HB3 TRP 72 + H ALA 43 OK 64 65 100 98 4.1-4.9 3.0/693=63, 2633/1654=52...(7) Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLN 71 - H ALA 43 far 0 57 0 - 7.4-9.8 Violated in 20 structures by 3.74 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.2 1654=99, 716/121=37...(8) HG LEU 45 - H ALA 43 far 0 99 0 - 4.3-7.3 QG ARG 74 - H ALA 43 far 0 78 0 - 6.5-8.2 QG ARG 48 - H ALA 43 far 0 97 0 - 7.6-10.0 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 86 2.4-3.0 3.7=60, 700/4.4=30...(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 3.4-3.6 3.6=75, 2.1/698=66...(5) HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.3-6.0 HA LEU 68 - H ALA 43 far 0 73 0 - 7.3-9.1 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 = 0.84: QB ALA 42 + H ALA 42 OK 84 95 100 89 2.0-2.0 3.0=80, 698/4.4=21...(5) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 4.07 A increased from 3.62 A): 1 out of 2 assignments used, quality = 0.88: HB3 GLU 41 + H ALA 42 OK 88 100 100 88 3.6-3.9 4.5=72, 733/4.6=43...(4) QB ARG 48 - H ALA 42 far 0 89 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.34: QB PRO 40 + H ALA 42 OK 34 95 100 36 4.6-4.9 1511/580=21, 695/4.4=18 HB3 TRP 72 - H ALA 42 far 0 93 0 - 6.4-7.2 HA ARG 44 - H ALA 42 far 0 90 0 - 6.7-7.1 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 = 0.94: HB3 TRP 72 + H ARG 44 OK 76 99 98 79 3.4-4.3 2633/722=45, 3.9/647=36...(7) HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.9 3.0=100 QB PRO 40 - H ARG 44 far 0 81 0 - 4.8-5.7 QB TYR 52 - H GLU 54 far 0 47 0 - 5.2-6.4 QB TYR 52 - H GLU 354 far 0 47 0 - 7.8-10.9 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 2 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 5.2-5.9 1.8/706=86, 4.0/710=83...(8) QD ARG 74 - H ARG 44 far 0 98 0 - 7.2-9.3 Violated in 13 structures by 0.24 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.31 A increased from 4.72 A): 1 out of 3 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 4.2-5.1 4.0/710=79, 3.0/709=77...(9) HB2 CYS 69 - H ARG 44 far 0 71 0 - 6.8-8.1 HB3 ASP 37 - H ARG 44 far 0 95 0 - 9.8-12.7 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 2.8-4.5 5.0=86, 3.0/710=83...(10) 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 3 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-2.8 4.1=91, 1.8/710=81...(10) QD1 LEU 73 - H ARG 44 far 0 92 0 - 5.0-7.8 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 3 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 2.9-4.6 5.0=85, 3.0/710=83...(9) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.5-9.3 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 2 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.2-3.5 4.1=75, 1.8/708=67...(8) Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 2 out of 11 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.6-2.7 2.9=100 HD2 PRO 97 + H GLU 54 OK 46 98 83 56 1.9-4.8 3423/59=22, 2188/4.6=16...(8) HD3 PRO 98 - H GLU 54 far 0 99 0 - 5.4-7.7 QA GLY 128 - H GLU 54 far 0 97 0 - 5.8-24.0 HA GLU 54 - H GLU 354 far 0 100 0 - 5.9-12.5 HD2 PRO 40 - H ARG 44 far 0 65 0 - 7.2-7.8 HD3 PRO 58 - H GLU 354 far 0 96 0 - 7.5-14.0 QA GLY 128 - H GLU 354 far 0 97 0 - 7.6-22.9 HA ARG 48 - H ARG 44 far 0 80 0 - 7.7-8.4 HD3 PRO 58 - H GLU 54 far 0 96 0 - 7.9-9.3 HD2 PRO 97 - H GLU 354 far 0 98 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.50 A increased from 4.85 A): 3 out of 5 assignments used, quality = 0.88: QD ARG 46 + H ARG 44 OK 71 81 98 91 5.1-6.0 661/127=46, 682/124=44...(5) HD3 PRO 97 + H GLU 54 OK 47 76 78 80 2.9-6.4 228/59=49, 1.8/711=31...(6) HB2 PHE 47 + H ARG 44 OK 20 72 33 87 5.4-6.9 1810/3.0=65, ~1809=59 HA LEU 73 - H ARG 44 far 0 53 0 - 6.8-7.6 HD3 PRO 97 - H GLU 354 far 0 76 0 - 9.8-13.0 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 8 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.2-2.9 3.4=100 HB3 PRO 97 - H GLU 54 poor 12 83 58 26 3.3-5.2 3.0/711=14, 3.0/712=9...(4) QB GLU 54 - H GLU 354 far 0 100 0 - 5.0-12.3 HG LEU 68 - H ARG 44 far 0 51 0 - 6.2-9.0 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.1-10.0 HB3 PRO 98 - H GLU 54 far 0 68 0 - 9.1-11.2 HB3 GLU 60 - H GLU 354 far 0 97 0 - 9.2-13.0 HB2 ARG 103 - H GLU 54 far 0 85 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.76: HB2 ARG 44 + H ARG 44 OK 76 81 100 94 2.2-3.5 4.1=63, 1.8/708=39...(7) HB3 LEU 68 - H ARG 44 far 0 65 0 - 5.7-8.2 Violated in 2 structures by 0.00 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.80: QB ALA 43 + H ARG 44 OK 80 82 100 98 2.3-2.9 1655=85, 1654/121=49...(10) HG LEU 45 - H ARG 44 far 8 79 10 - 3.7-6.3 QG ARG 48 - H ARG 44 far 0 76 0 - 6.0-8.0 QB ALA 95 - H GLU 54 far 0 100 0 - 6.6-8.0 QG ARG 74 - H ARG 44 far 0 60 0 - 7.2-8.8 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 4.20 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.95: HA GLU 53 + H GLU 54 OK 95 100 100 95 2.1-2.3 3.6=88, 3.0/2095=20...(7) HA2 GLY 57 - H GLU 354 far 0 65 0 - 6.5-11.6 HA2 GLY 57 - H GLU 54 far 0 65 0 - 6.8-8.0 HA THR 56 - H GLU 54 far 0 87 0 - 6.9-7.5 HA THR 56 - H GLU 354 far 0 87 0 - 7.4-9.1 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 2 out of 11 assignments used, quality = 0.87: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.6-2.7 2.9=100 HD2 PRO 97 + H GLU 54 OK 30 69 90 49 1.9-4.8 2188/1344=20, 3423/59=14...(8) HD3 PRO 98 - H GLU 54 far 0 82 0 - 5.4-7.7 QA GLY 128 - H GLU 54 far 0 81 0 - 5.8-24.0 HA GLU 54 - H GLU 354 far 0 82 0 - 5.9-12.5 HD2 PRO 40 - H ARG 44 far 0 97 0 - 7.2-7.8 HD3 PRO 58 - H GLU 354 far 0 63 0 - 7.5-14.0 QA GLY 128 - H GLU 354 far 0 81 0 - 7.6-22.9 HA ARG 48 - H ARG 44 far 0 100 0 - 7.7-8.4 HD3 PRO 58 - H GLU 54 far 0 63 0 - 7.9-9.3 HD2 PRO 97 - H GLU 354 far 0 69 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.99: 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 85 100 93 92 4.1-4.7 3.6/123=63, 3.0/579=49...(7) HA LEU 96 - H GLU 54 far 2 80 3 - 4.0-6.4 HA LEU 68 - H ARG 44 far 0 99 0 - 7.2-8.7 HA2 GLY 39 - H ARG 44 far 0 100 0 - 7.2-8.2 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 3 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.3 3.6=97, 3.0/1343=20...(7) HA THR 56 - H GLU 54 far 0 81 0 - 6.9-7.5 HA THR 56 - H GLU 354 far 0 81 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.3-2.9 1655=97, 1654/123=55...(10) HG LEU 45 - H ARG 44 far 12 99 13 - 3.7-6.3 QG ARG 48 - H ARG 44 far 0 97 0 - 6.0-8.0 QB ALA 95 - H GLU 54 far 0 81 0 - 6.6-8.0 QG ARG 74 - H ARG 44 far 0 81 0 - 7.2-8.8 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 6 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.8-2.9 3.0=100 HD2 PRO 126 - H VAL 104 far 0 83 0 - 7.0-15.9 HD2 PRO 97 - H VAL 104 far 0 90 0 - 7.7-9.8 HA3 GLY 94 - H VAL 104 far 0 93 0 - 8.8-10.0 HA GLU 54 - H VAL 104 far 0 60 0 - 9.2-13.1 HD3 PRO 58 - H VAL 104 far 0 95 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 5.01 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 4.1-5.0 3591/3582=89, 3356=83...(11) Violated in 0 structures by 0.00 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 3 out of 9 assignments used, quality = 0.97: QQG VAL 104 + H VAL 104 OK 92 97 100 94 1.7-1.9 3.3=60, 1.9/728=50...(10) QD1 LEU 122 + H VAL 104 OK 59 95 100 62 1.7-2.7 3994/486=19...(9) QD2 LEU 122 + H VAL 104 OK 21 93 55 41 3.0-4.1 4008/3561=13, 3556/4.7=8...(8) QG2 ILE 100 - H VAL 104 far 4 87 5 - 3.3-4.0 QD1 ILE 100 - H VAL 104 far 0 100 0 - 5.6-6.6 QG2 VAL 77 - H GLU 41 far 0 84 0 - 8.5-10.4 QG1 VAL 77 - H GLU 41 far 0 62 0 - 9.1-12.2 QD2 LEU 86 - H GLU 41 far 0 82 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 4.25 A increased from 3.77 A): 1 out of 5 assignments used, quality = 0.46: QB ALA 42 + H GLU 41 OK 46 85 100 55 4.1-4.3 700/4.6=55 HB3 LEU 118 - H VAL 104 far 12 83 15 - 4.3-6.8 QB ALA 102 - H VAL 104 far 5 100 5 - 4.8-5.0 QB ALA 55 - H VAL 404 far 0 95 0 - 8.4-16.0 Violated in 1 structures by 0.00 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 3.24 A increased from 2.88 A): 1 out of 5 assignments used, quality = 0.97: HB VAL 104 + H VAL 104 OK 97 100 100 97 2.6-3.2 3576=72, 1.9/3582=67...(8) HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.3-5.7 QB ARG 123 - H VAL 104 far 0 99 0 - 7.6-8.6 HB2 PRO 109 - H VAL 104 far 0 71 0 - 7.6-8.6 HB3 PRO 98 - H VAL 104 far 0 76 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.96 A increased from 4.67 A): 1 out of 5 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 4.2-4.8 3561=82, 3552/3.6=77...(12) HA LEU 73 - H GLU 41 far 0 100 0 - 6.7-8.3 HD3 PRO 97 - H VAL 104 far 0 85 0 - 7.1-8.2 QD ARG 46 - H GLU 41 far 0 85 0 - 7.8-8.9 QD ARG 124 - H VAL 104 far 0 75 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 3.0-3.2 4.0=100 HB3 TRP 72 - H GLU 41 far 0 96 0 - 6.6-7.2 HA ARG 44 - H GLU 41 far 0 87 0 - 7.1-7.8 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 = 0.96: HB3 GLU 41 + H GLU 41 OK 96 96 100 100 2.2-3.6 1.8/736=91, 3.9=88...(5) HG2 ARG 103 - H VAL 104 far 0 54 0 - 4.4-4.8 HB ILE 100 - H VAL 104 far 0 83 0 - 4.8-5.7 HG2 ARG 123 - H VAL 104 far 0 75 0 - 6.5-9.2 HB3 ARG 124 - H VAL 104 far 0 81 0 - 7.5-13.6 QB ARG 48 - H GLU 41 far 0 71 0 - 9.1-9.9 HG LEU 87 - H GLU 41 far 0 100 0 - 9.6-12.6 HB3 ARG 74 - H GLU 41 far 0 97 0 - 9.9-11.2 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 4 assignments used, quality = 0.97: HG2 GLU 41 + H GLU 41 OK 97 100 100 97 1.8-3.6 1.8/735=73, 26/736=68...(4) QB GLN 107 - H VAL 104 poor 14 62 23 - 4.0-5.2 QG GLU 99 - H VAL 104 far 0 68 0 - 6.3-7.7 QG GLU 125 - H VAL 104 far 0 72 0 - 6.6-13.6 Violated in 1 structures by 0.00 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.97: HG3 GLU 41 + H GLU 41 OK 97 100 100 97 2.0-3.2 1.8/734=72, 3.0/736=64...(4) HG3 PRO 58 - H VAL 104 far 0 85 0 - 7.7-11.2 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 9 assignments used, quality = 0.89: HB2 GLU 41 + H GLU 41 OK 89 100 100 89 2.6-3.5 1.8/733=47, 3.9=45...(4) HB3 PRO 38 - H GLU 41 far 0 71 0 - 5.3-7.4 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.5-5.8 HG3 GLN 101 - H VAL 104 far 0 85 0 - 5.5-6.4 QG PRO 38 - H GLU 41 far 0 98 0 - 6.1-6.9 QB GLU 99 - H VAL 104 far 0 81 0 - 7.1-7.8 HB3 PRO 58 - H VAL 104 far 0 64 0 - 7.3-10.1 QG PRO 126 - H VAL 104 far 0 76 0 - 7.5-15.1 HB2 GLU 125 - H VAL 104 far 0 84 0 - 7.8-13.9 Violated in 1 structures by 0.02 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 4.37 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.71: HA ILE 100 + H VAL 104 OK 71 79 100 90 3.8-4.4 3.2/1676=58, 3455/4.7=46...(10) HA ALA 43 - H GLU 41 far 0 68 0 - 7.0-7.4 Violated in 2 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 99 3.3-3.5 3526=69, 244/486=54...(10) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 118 - H VAL 104 far 0 93 0 - 6.6-7.9 HA GLU 99 - H VAL 104 far 0 65 0 - 6.8-7.7 HA PRO 98 - H VAL 104 far 0 89 0 - 7.3-8.3 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 = 0.68: HA PRO 40 + H ALA 43 OK 68 89 100 77 3.4-4.0 1631/1654=70, 2.2/695=22 Violated in 0 structures by 0.00 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 3.0=100 HA3 GLY 94 - H ARG 48 far 0 63 0 - 8.4-10.1 HA ARG 66 - H ARG 48 far 0 90 0 - 9.6-11.1 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 4.0-4.3 4.6=97, 1.8/743=83...(6) HB2 PHE 50 - H ARG 48 far 0 89 0 - 5.4-6.4 QD ARG 46 - H ARG 48 far 0 78 0 - 5.7-6.5 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 1 assignment used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.8-3.5 4.6=84, 1.8/742=72...(6) 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 1 assignment used, quality = 0.99: QD ARG 48 + H ARG 48 OK 99 100 100 100 3.6-4.6 2.1/747=90, 1983=78...(5) 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 4 assignments used, quality = 0.74: HA ARG 44 + H ARG 48 OK 74 87 100 85 3.4-4.2 676/132=59, 1810/742=39 HB3 TRP 72 - H ARG 48 far 0 96 0 - 6.8-7.9 HG2 GLN 64 - H ARG 48 far 0 71 0 - 9.1-11.1 QB PRO 40 - H ARG 48 far 0 92 0 - 9.7-10.6 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 3 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.2-2.4 3.4=100 HG LEU 87 - H ARG 48 far 0 93 0 - 6.8-9.3 HB3 GLU 41 - H ARG 48 far 0 100 0 - 8.5-10.6 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 6 assignments used, quality = 0.98: QG ARG 48 + H ARG 48 OK 98 99 100 99 2.3-4.0 4.4=79, 2.1/744=54...(8) HG LEU 45 - H ARG 48 far 0 98 0 - 5.4-6.3 QG ARG 46 - H ARG 48 far 0 76 0 - 5.6-6.1 QB ALA 43 - H ARG 48 far 0 92 0 - 5.6-6.2 QB ALA 95 - H ARG 48 far 0 96 0 - 7.9-9.9 Violated in 1 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 5 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 4.8-5.2 1954=100, 764/1958=81 QD1 LEU 87 - H ARG 48 far 12 98 13 - 5.6-6.6 QD1 LEU 65 - H ARG 48 far 0 76 0 - 7.1-8.1 QD1 LEU 84 - H ARG 48 far 0 98 0 - 9.5-11.0 Violated in 0 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 - 6.6-8.7 QD ARG 46 - H LEU 73 far 0 98 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.98: HB3 TRP 72 + H LEU 73 OK 98 100 100 98 2.6-3.5 2641=68, 1.8/2646=57...(8) QB PRO 40 - H LEU 73 far 0 63 0 - 4.6-5.6 HD3 ARG 78 - H LEU 73 far 0 99 0 - 8.1-10.2 HB2 ASP 37 - H LEU 73 far 0 63 0 - 9.6-13.8 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 5 assignments used, quality = 0.88: QB GLN 71 + H LEU 73 OK 88 100 100 88 4.9-5.4 2341/315=88 HG3 MET 83 - H LEU 73 far 0 95 0 - 6.2-6.9 HB2 LEU 68 - H LEU 73 far 0 68 0 - 6.8-8.8 HG3 PRO 40 - H LEU 73 far 0 68 0 - 7.2-8.5 QB GLU 67 - H LEU 73 far 0 92 0 - 8.5-9.0 Violated in 0 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 3.0-3.6 4.0=73, 1.8/753=71...(19) ?HB3 LEU 73 + H LEU 73 OK 85 92 100 93 2.1-2.5 1907=37, 1920/1928=32...(9) HG3 GLN 91 - H LEU 73 far 0 73 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-2.5 1906=78, 1899/3.0=68...(12) QD2 LEU 68 - H LEU 73 far 0 100 0 - 5.8-7.9 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 3 assignments used, quality = 0.95: ?HB3 LEU 73 + H LEU 73 OK 85 98 100 87 2.1-2.5 8277/1928=33, 236/3.0=31...(8) HG LEU 73 + H LEU 73 OK 65 100 65 100 2.6-4.1 2.1/1928=60, 1936=54...(20) QD1 LEU 45 - H LEU 73 far 0 65 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 2 out of 3 assignments used, quality = 0.97: QD1 LEU 73 + H LEU 73 OK 96 98 98 100 1.8-4.2 1928=98, 2.1/1936=60...(19) ?HB3 LEU 73 + H LEU 73 OK 22 38 100 57 2.1-2.5 237/3.0=15, 1777/1789=15...(8) HB3 ARG 44 - H LEU 73 far 0 76 0 - 5.7-7.1 Violated in 0 structures by 0.00 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 4.78 A increased from 4.50 A): 1 out of 2 assignments used, quality = 0.97: HA PHE 50 + H CYS 49 OK 97 100 100 97 4.4-4.6 3.0/141=90, 3.0/2026=52 HA GLN 64 - H CYS 49 far 0 89 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.65: HA ARG 46 + H CYS 49 OK 65 83 100 78 3.2-4.1 2003/761=43, 2002/760=39 HA PHE 92 - H CYS 49 far 0 99 0 - 8.3-9.2 Violated in 1 structures by 0.00 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.1-3.3 3.6=100 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 2 assignments used, quality = 0.77: HA LEU 45 + H CYS 49 OK 77 98 100 79 4.6-5.0 1958/138=72, 748/4.6=14 HA2 GLY 94 - H CYS 49 far 0 100 0 - 5.8-7.3 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 1 assignment used, quality = 0.97: HB2 CYS 49 + H CYS 49 OK 97 100 100 97 2.2-3.7 1.8/761=79, 4.1=71...(4) Violated in 1 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.93: HB3 CYS 49 + H CYS 49 OK 93 100 100 93 2.3-3.4 1.8/760=65, 4.1=58...(4) HB3 HIS 51 - H CYS 49 far 0 95 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.71: QB ARG 48 + H CYS 49 OK 71 71 100 100 3.0-3.6 3.8=100 HG LEU 87 - H CYS 49 far 0 100 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.57 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 3.0-4.5 4.6=99, 747/138=67...(4) QG ARG 46 - H CYS 49 far 2 76 3 - 5.0-5.8 HG LEU 45 - H CYS 49 far 0 98 0 - 6.0-8.1 QB ALA 95 - H CYS 49 far 0 96 0 - 7.0-8.9 QB ALA 43 - H CYS 49 far 0 92 0 - 7.2-8.0 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 4 assignments used, quality = 0.00: HB3 GLN 101 - H LEU 93 far 0 92 0 - 5.2-8.3 HB2 LEU 65 - H LEU 93 far 0 85 0 - 6.1-7.5 HB2 PRO 109 - H LEU 93 far 0 71 0 - 6.5-8.6 HB VAL 104 - H LEU 93 far 0 100 0 - 7.4-8.1 Violated in 20 structures by 2.52 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 2.3-3.5 3282=84, 1178/422=44...(12) HB3 LEU 65 - H LEU 93 far 0 92 0 - 6.0-7.7 HG LEU 62 - H LEU 93 far 0 60 0 - 6.3-9.7 HG LEU 62 - H LEU 393 far 0 60 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 4.27 A increased from 3.60 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 2.0-4.3 3300=86, 2.1/3294=73...(13) QG1 VAL 88 - H LEU 93 far 0 90 0 - 5.3-5.8 QD1 LEU 118 - H LEU 93 far 0 98 0 - 5.5-7.4 QG2 ILE 100 - H LEU 93 far 0 76 0 - 6.1-8.7 QD2 LEU 118 - H LEU 93 far 0 99 0 - 7.1-9.3 HB3 LEU 96 - H LEU 93 far 0 100 0 - 7.5-9.0 Violated in 2 structures by 0.00 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 4.14 A increased from 3.49 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 2.5-4.1 3294=77, 2.1/766=69...(14) QD1 LEU 65 + H LEU 93 OK 67 71 100 95 4.1-4.5 2394/3.6=46, 1170/421=43...(10) 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 3.8-5.0 3332/3.0=76, 3357=73...(13) Violated in 3 structures by 0.01 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.86: HA ARG 48 + H PHE 50 OK 86 90 100 95 3.4-3.7 3.6/141=76, 1997=57, 3.4/777=50 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 2 assignments used, quality = 0.81: HA ARG 46 + H PHE 50 OK 81 83 100 98 5.0-5.9 757/141=87, 2003/4.5=62 HA PHE 92 - H PHE 50 far 0 99 0 - 6.4-7.7 Violated in 15 structures by 0.16 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.96: HB2 PHE 50 + H PHE 50 OK 96 100 100 97 2.3-3.2 1.8/775=68, 2021=67...(7) HB2 PHE 47 - H PHE 50 far 0 97 0 - 5.1-6.3 QD ARG 46 - H PHE 50 far 0 98 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.99: HB2 CYS 49 + H PHE 50 OK 99 100 100 99 3.8-4.5 4.5=89, 1.8/774=77...(4) HB3 PHE 92 - H PHE 50 far 0 65 0 - 8.5-9.7 HB2 PHE 92 - H PHE 50 far 0 73 0 - 8.8-10.4 Violated in 3 structures by 0.01 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.75: HB3 CYS 49 + H PHE 50 OK 75 76 100 99 3.6-4.3 4.5=90, 1.8/773=78...(4) QD ARG 48 - H PHE 50 far 0 85 0 - 5.1-6.8 HB3 HIS 51 - H PHE 50 far 0 93 0 - 6.1-6.9 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 2 assignments used, quality = 0.96: HB3 PHE 50 + H PHE 50 OK 96 99 100 97 2.2-2.7 1.8/772=72, 2017=69...(6) HB2 CYS 69 - H PHE 50 far 0 83 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.60: HG2 GLN 91 + H PHE 50 OK 60 100 100 60 3.3-5.0 8296/779=60 HG LEU 87 - H PHE 50 far 0 65 0 - 9.6-11.2 Violated in 2 structures by 0.05 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.21 A increased from 4.39 A): 1 out of 4 assignments used, quality = 0.94: QG ARG 48 + H PHE 50 OK 94 100 100 94 4.7-5.3 4.6/141=75, 3.4/770=74 QB ALA 95 - H PHE 50 far 5 100 5 - 5.0-7.0 HG LEU 45 - H PHE 50 far 0 100 0 - 8.1-10.2 QB ALA 43 - H PHE 50 far 0 99 0 - 8.4-9.0 Violated in 1 structures by 0.00 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 5.30 A increased from 4.71 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + H PHE 50 OK 100 100 100 100 4.1-5.5 2509=83, 279/4.5=80...(5) Violated in 3 structures by 0.02 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.54 A increased from 4.28 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + H PHE 50 OK 99 100 100 99 3.5-4.6 2370/775=70, 2014/772=63...(7) HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.1-9.6 Violated in 1 structures by 0.00 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.7-4.0 4.4=96, 3.0/796=86...(7) HD3 PRO 97 - H HIS 51 far 0 83 0 - 7.6-10.6 HB2 PHE 47 - H HIS 51 far 0 89 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.94: HB2 HIS 51 + H HIS 51 OK 94 99 100 94 2.3-3.1 2057=80, 2041/796=38...(4) 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 2 assignments used, quality = 0.95: HB3 HIS 51 + H HIS 51 OK 95 95 100 100 3.6-4.0 3.9=100 HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.6-7.6 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 3.8-4.4 4.4=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 4 assignments used, quality = 0.00: HB2 GLN 64 - H HIS 51 far 5 97 5 - 5.6-6.9 QG GLU 54 - H HIS 351 far 0 98 0 - 8.8-16.1 HG2 PRO 58 - H HIS 351 far 0 96 0 - 9.3-11.2 QG GLU 54 - H HIS 51 far 0 98 0 - 9.5-11.1 Violated in 20 structures by 1.04 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.50 A increased from 5.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H HIS 51 OK 100 100 100 100 4.2-5.5 1718/3.0=85, 278/75=82...(6) QG ARG 48 - H HIS 51 far 0 99 0 - 8.3-8.9 Violated in 6 structures by 0.01 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.9-2.9 2.9=100 HD2 PRO 58 - H TYR 52 far 0 100 0 - 6.6-11.0 HD2 PRO 58 - H TYR 352 far 0 100 0 - 8.0-11.0 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 7 assignments used, quality = 0.97: HD2 PRO 97 + H TYR 52 OK 94 100 100 94 3.4-5.6 3426/149=68, ~3382=50...(5) HA3 GLY 94 + H TYR 52 OK 50 63 95 83 5.3-6.4 4.8/1727=73, ~1114=38 HA GLU 54 - H TYR 52 far 0 92 0 - 6.6-7.8 HD3 PRO 58 - H TYR 352 far 0 100 0 - 6.8-10.0 HD3 PRO 98 - H TYR 52 far 0 85 0 - 6.9-8.2 HD3 PRO 58 - H TYR 52 far 0 100 0 - 7.6-11.6 HA ARG 48 - H TYR 52 far 0 87 0 - 9.0-10.5 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 1 assignment used, quality = 0.96: HB2 HIS 51 + H TYR 52 OK 96 96 100 100 4.1-4.6 2058=95, 3.0/151=87...(4) 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 = 0.97: QB TYR 52 + H TYR 52 OK 97 100 100 97 2.2-3.0 3.4=89, 2.3/62=45...(5) HB2 ASP 120 - H TYR 352 far 0 85 0 - 7.0-13.5 QB TYR 52 - H TYR 352 far 0 100 0 - 8.6-11.2 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 3 assignments used, quality = 1.00: QB ALA 95 + H TYR 52 OK 100 100 100 100 2.9-3.7 1727=100, 1713/791=53...(11) QG ARG 48 - H TYR 52 far 0 99 0 - 9.4-10.8 QB ALA 95 - H TYR 352 far 0 100 0 - 9.9-10.8 Violated in 1 structures by 0.00 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.42: HG LEU 96 + H TYR 52 OK 42 97 55 78 5.3-7.4 3310/1727=43, ~8179=28...(4) HG2 GLN 91 - H TYR 52 far 0 71 0 - 8.3-10.0 Violated in 20 structures by 1.21 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.50 A increased from 5.36 A): 0 out of 6 assignments used, quality = 0.00: HB3 PRO 97 - H TYR 52 far 9 93 10 - 4.8-6.6 HB3 GLU 60 - H TYR 52 far 9 90 10 - 5.1-8.0 HB3 GLU 60 - H TYR 352 far 0 90 0 - 6.7-12.2 QB GLU 54 - H TYR 52 far 0 100 0 - 7.4-8.7 QB GLU 99 - H TYR 52 far 0 71 0 - 8.4-10.7 HG LEU 93 - H TYR 52 far 0 73 0 - 8.5-10.7 Violated in 16 structures by 0.16 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 0 76 0 - 7.7-12.6 HG3 PRO 58 - H TYR 52 far 0 76 0 - 7.9-12.1 Violated in 20 structures by 2.30 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 2 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 51 far 0 73 0 - 8.1-9.5 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 = 1.00: QE PHE 50 + H GLU 53 OK 100 100 100 100 5.2-5.8 2071/2073=87, 262/4.0=79...(4) QE PHE 50 - H GLU 353 far 0 100 0 - 6.8-14.1 Violated in 14 structures by 0.13 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.8-2.9 2.9=100 HA THR 56 - H GLU 353 far 6 78 8 - 3.2-10.8 HA THR 56 - H GLU 53 far 2 78 3 - 4.4-6.4 HA2 GLY 57 - H GLU 53 far 0 76 0 - 6.0-7.7 HA2 GLY 57 - H GLU 353 far 0 76 0 - 6.7-7.7 HA GLU 60 - H GLU 53 far 0 99 0 - 6.9-8.1 HA GLU 60 - H GLU 353 far 0 99 0 - 7.2-13.7 HA GLU 53 - H GLU 353 far 0 100 0 - 7.6-13.5 HA ALA 117 - H GLU 353 far 0 97 0 - 7.6-15.6 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 4 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.6 2073=100, 2084/2093=34...(5) HA TYR 52 - H GLU 353 far 0 100 0 - 6.3-13.8 HD2 PRO 58 - H GLU 353 far 0 96 0 - 6.4-10.5 HD2 PRO 58 - H GLU 53 far 0 96 0 - 7.0-9.3 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 3 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 2.0-3.5 4.0=100 HB2 ASP 120 - H GLU 353 lone 0 96 23 0 4.4-13.5 QB TYR 52 - H GLU 353 far 0 99 0 - 5.8-10.9 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 3 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.7-2.2 2093=100, 2.5/803=69...(11) QG GLU 53 - H GLU 353 far 7 100 8 - 3.9-12.1 HB3 GLN 64 - H GLU 53 far 0 90 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 3.0-3.7 4.1=96, 1.8/803=80...(7) QB ARG 123 - H GLU 353 far 0 100 0 - 5.7-12.5 HB2 GLU 53 - H GLU 353 far 0 100 0 - 6.8-14.7 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 6 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 99 2.8-3.5 4.1=83, 2.5/2093=73...(7) HG2 ARG 123 - H GLU 353 far 0 81 0 - 4.8-12.5 HB3 GLU 53 - H GLU 353 far 0 97 0 - 5.7-14.3 HB ILE 100 - H GLU 53 far 0 93 0 - 7.1-10.6 HB3 ARG 124 - H GLU 353 far 0 100 0 - 8.8-19.3 HG2 ARG 123 - H GLU 53 far 0 81 0 - 9.7-14.5 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 = 0.62: HB2 ASP 120 + H ASP 120 OK 62 68 100 92 2.1-2.5 1.8/1494=65, 1496=52...(5) QB TYR 52 - H ASP 420 far 0 99 0 - 5.9-12.0 QB TYR 52 - H ASP 120 far 0 99 0 - 9.4-10.8 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): 1 out of 7 assignments used, quality = 1.00: HB VAL 119 + H ASP 120 OK 100 100 100 100 2.7-4.3 3968=94, 2.1/806=80...(7) HG2 PRO 58 - H ASP 120 far 17 96 18 - 2.0-5.3 QG GLU 54 - H ASP 120 far 0 98 0 - 6.9-11.8 QB GLN 107 - H ASP 120 far 0 68 0 - 6.9-7.7 HG3 GLU 67 - H ASP 420 far 0 85 0 - 7.2-12.7 HB2 GLN 64 - H ASP 420 far 0 97 0 - 7.4-10.1 HG2 PRO 97 - H ASP 120 far 0 97 0 - 9.2-10.6 Violated in 2 structures by 0.01 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 1.6-2.8 3981=82, 2.1/807=64...(10) QD2 LEU 68 - H ASP 420 far 0 92 0 - 7.0-12.3 HG LEU 65 - H ASP 420 far 0 99 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 2.5-4.0 3970=94, 2.1/806=75...(9) Violated in 1 structures by 0.01 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.96: QB GLU 54 + H ALA 55 OK 96 100 100 96 2.8-3.5 4.0=84, 2.1/809=55...(5) QB GLU 54 - H ALA 355 far 7 100 8 - 4.1-11.2 HB3 PRO 97 - H ALA 55 far 0 81 0 - 5.7-7.8 HB3 GLU 60 - H ALA 55 far 0 98 0 - 6.9-8.9 HB3 PRO 97 - H ALA 355 far 0 81 0 - 9.0-12.2 HB3 GLU 60 - H ALA 355 far 0 98 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 4.33 A increased from 3.65 A): 1 out of 9 assignments used, quality = 0.91: QG GLU 54 + H ALA 55 OK 91 92 100 100 2.7-4.3 2.1/808=86, 4.9=68...(7) QG GLU 54 - H ALA 355 far 2 92 3 - 4.8-11.2 HG2 PRO 97 - H ALA 55 far 0 100 0 - 5.7-9.2 HB VAL 119 - H ALA 355 far 0 98 0 - 7.4-17.1 HG2 PRO 58 - H ALA 355 far 0 87 0 - 7.7-15.8 HG2 PRO 97 - H ALA 355 far 0 100 0 - 7.8-13.4 QG GLU 125 - H ALA 355 far 0 71 0 - 9.0-20.0 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.8-10.7 HB VAL 119 - H ALA 55 far 0 98 0 - 9.8-12.7 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 7 assignments used, quality = 0.71: HB3 GLU 53 + H ALA 55 OK 71 73 100 97 2.0-4.2 ~1709=46, ~1710=46...(7) HG2 ARG 123 - H ALA 355 far 2 99 3 - 5.0-16.0 HB3 GLU 53 - H ALA 355 far 0 73 0 - 7.1-11.3 HG2 ARG 123 - H ALA 55 far 0 99 0 - 7.3-12.8 HB ILE 100 - H ALA 55 far 0 100 0 - 7.3-11.2 HB ILE 100 - H ALA 355 far 0 100 0 - 8.2-14.4 HB3 ARG 124 - H ALA 355 far 0 90 0 - 8.8-22.2 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 2.0-2.4 3.0=100 QB ALA 55 - H ALA 355 far 0 100 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.71: QG2 THR 56 + H ALA 55 OK 71 83 93 92 3.4-5.3 4.1/153=59, ~8150=40...(6) QG2 THR 56 - H ALA 355 far 0 83 0 - 5.6-9.2 Violated in 3 structures by 0.07 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 2 out of 10 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 99 100 100 100 3.4-4.7 3.6/153=75, 2186=69...(8) HA GLU 54 + H THR 356 OK 34 100 48 72 4.7-9.8 2186=28, 2111/3.0=25...(5) HD3 PRO 58 - H THR 356 poor 19 81 38 62 5.1-12.8 821/4.6=26, 2111/3.0=22...(5) HD2 PRO 97 - H THR 56 far 0 87 0 - 5.6-7.3 HD2 PRO 97 - H THR 356 far 0 87 0 - 6.4-9.4 HD3 PRO 58 - H THR 56 far 0 81 0 - 6.6-7.2 QA GLY 128 - H THR 356 far 0 100 0 - 7.5-21.9 QA GLY 128 - H THR 56 far 0 100 0 - 8.4-25.5 HD2 PRO 126 - H THR 356 far 0 93 0 - 9.5-22.2 HD3 PRO 98 - H THR 56 far 0 100 0 - 9.9-11.2 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 = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 1.6-4.0 2091=94, 2077/1707=62...(10) QG GLU 53 - H THR 356 far 10 100 10 - 3.4-10.2 HB3 GLN 64 - H THR 356 far 0 90 0 - 9.5-18.7 Violated in 0 structures by 0.00 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.86 A increased from 4.32 A): 2 out of 8 assignments used, quality = 0.96: HB2 GLU 53 + H THR 56 OK 94 95 100 100 3.1-5.1 2096=94, 2.5/814=84...(8) HB3 GLU 60 + H THR 56 OK 34 87 40 97 4.9-6.8 1767/818=75, 822/4.4=50...(6) QB ARG 123 - H THR 356 poor 19 95 20 - 4.4-14.9 HB2 GLU 53 - H THR 356 far 0 95 0 - 6.0-11.9 HB3 GLU 60 - H THR 356 far 0 87 0 - 6.7-12.1 QB ARG 123 - H THR 56 far 0 95 0 - 6.8-13.1 HB2 ARG 103 - H THR 356 far 0 98 0 - 9.7-17.8 HB VAL 104 - H THR 356 far 0 81 0 - 9.7-17.6 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 2.6-4.9 2.5/814=83, 2094=83...(8) HB3 GLU 53 - H THR 356 far 0 100 0 - 6.1-11.5 HB ILE 100 - H THR 356 far 0 65 0 - 7.1-12.5 HB ILE 100 - H THR 56 far 0 65 0 - 7.4-11.3 HB3 ARG 124 - H THR 356 far 0 97 0 - 8.4-21.0 Violated in 1 structures by 0.00 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 2.4-3.3 1707=99, 3.0/153=48...(11) QB ALA 55 - H THR 356 far 0 99 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 1.8-3.6 4.1=79, 2.1/2119=60...(12) QG2 THR 56 - H THR 356 far 0 99 0 - 4.5-8.4 Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.61 A increased from 3.04 A): 2 out of 6 assignments used, quality = 0.96: HB THR 56 + H GLY 57 OK 88 97 93 98 3.2-4.3 2.1/827=60, 110/3.6=58...(10) HA THR 56 + H GLY 57 OK 65 65 100 100 3.2-3.6 3.6=100 HA ALA 55 - H GLY 57 far 17 100 18 - 3.8-5.1 HB THR 56 - H GLY 357 far 0 97 0 - 5.0-9.1 HA ALA 55 - H GLY 357 far 0 100 0 - 5.8-11.6 HA THR 56 - H GLY 357 far 0 65 0 - 6.4-8.9 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 7 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.7-3.0 2.9=100 HA2 GLY 57 - H GLY 357 far 7 97 8 - 3.5-11.0 HA GLU 53 - H GLY 57 far 0 93 0 - 4.7-5.8 HA GLU 60 - H GLY 357 far 0 100 0 - 5.2-10.8 HA GLU 60 - H GLY 57 far 0 100 0 - 6.4-7.7 HA GLU 53 - H GLY 357 far 0 93 0 - 7.8-9.7 HA ALA 117 - H GLY 357 far 0 78 0 - 8.1-18.1 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A): 2 out of 9 assignments used, quality = 0.97: HA GLU 54 + H GLY 57 OK 89 100 100 89 2.7-4.0 2185=33, 4.6/826=31...(10) HD3 PRO 58 + H GLY 357 OK 73 93 90 87 3.4-13.0 2151/3.0=25, 3.7/158=24...(13) HA GLU 54 - H GLY 357 far 12 100 13 - 4.2-10.8 HD3 PRO 58 - H GLY 57 far 0 93 0 - 4.7-4.8 HD2 PRO 97 - H GLY 57 far 0 97 0 - 5.2-6.3 HD2 PRO 97 - H GLY 357 far 0 97 0 - 5.9-10.0 QA GLY 128 - H GLY 357 far 0 98 0 - 8.5-21.4 QA GLY 128 - H GLY 57 far 0 98 0 - 9.2-24.2 HD3 PRO 98 - H GLY 57 far 0 99 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 1 out of 8 assignments used, quality = 0.40: HB3 GLU 60 + H GLY 57 OK 40 100 43 95 4.2-6.4 1767/827=61, 3.0/824=42...(7) QB GLU 54 - H GLY 57 far 4 87 5 - 4.2-5.6 HB2 GLU 53 - H GLY 57 far 2 68 3 - 4.9-6.7 QB GLU 54 - H GLY 357 far 0 87 0 - 5.1-11.1 HB3 GLU 60 - H GLY 357 far 0 100 0 - 5.3-10.4 QB ARG 123 - H GLY 57 far 0 68 0 - 6.3-11.9 QB ARG 123 - H GLY 357 far 0 68 0 - 6.5-15.6 HB2 GLU 53 - H GLY 357 far 0 68 0 - 7.9-11.0 Violated in 20 structures by 0.88 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 2 out of 5 assignments used, quality = 0.91: QG GLU 53 + H GLY 57 OK 85 98 90 96 3.4-5.3 2078/827=51, 1710/826=44...(8) HB2 GLU 60 + H GLY 57 OK 41 87 50 95 3.9-6.5 1.8/822=72, 2236/827=46...(6) QG GLU 53 - H GLY 357 far 0 98 0 - 4.9-8.7 HB2 GLU 60 - H GLY 357 far 0 87 0 - 5.7-10.7 HB3 GLN 64 - H GLY 357 far 0 100 0 - 7.8-16.6 Violated in 3 structures by 0.04 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 5.50 A increased from 4.75 A): 1 out of 5 assignments used, quality = 0.92: HG3 GLU 60 + H GLY 57 OK 92 99 93 100 4.3-6.2 3.0/822=88, 2229/827=82...(6) HG3 GLU 60 - H GLY 357 far 7 99 8 - 3.7-10.3 QG GLU 99 - H GLY 57 far 0 76 0 - 7.7-9.5 QG GLU 99 - H GLY 357 far 0 76 0 - 7.9-13.2 HG2 GLN 101 - H GLY 57 far 0 95 0 - 9.8-12.2 Violated in 6 structures by 0.13 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 5.36 A increased from 4.76 A): 2 out of 10 assignments used, quality = 0.80: QG GLU 54 + H GLY 57 OK 58 78 100 74 4.1-5.8 3.4/2185=48, 4.6/159=31...(4) HG2 PRO 58 + H GLY 357 OK 53 71 90 83 4.6-13.9 2.3/821=44, ~2148=28...(5) QG GLU 54 - H GLY 357 far 8 78 10 - 5.8-11.2 HB VAL 119 - H GLY 357 far 2 90 3 - 5.8-15.6 HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.6-7.0 HG2 PRO 97 - H GLY 57 far 0 100 0 - 6.9-9.0 HB VAL 119 - H GLY 57 far 0 90 0 - 7.4-10.1 HG2 PRO 97 - H GLY 357 far 0 100 0 - 7.6-12.7 HB2 GLN 64 - H GLY 357 far 0 100 0 - 8.6-16.1 QG GLU 125 - H GLY 357 far 0 87 0 - 9.8-19.0 Violated in 1 structures by 0.02 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, 2106/3.6=67...(8) QB ALA 55 - H GLY 357 far 0 99 0 - 6.8-8.3 Violated in 1 structures by 0.02 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 99 1.3-3.2 4.3=77, 1767/822=46...(14) QG2 THR 56 - H GLY 357 far 0 99 0 - 4.7-7.0 Violated in 0 structures by 0.00 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 4.20 A increased from 3.53 A): 1 out of 5 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.3-4.0 3.5=100 HG2 GLN 59 - HE22 GLN 359 far 8 85 10 - 3.4-15.9 HG3 GLN 64 - HE22 GLN 359 far 5 100 5 - 1.9-6.7 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 6.0-10.2 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 7.3-14.8 Violated in 0 structures by 0.00 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.80: HG2 GLN 59 + HE21 GLN 59 OK 80 85 100 94 2.1-3.7 3.5=87, 2.5/848=21...(8) HG2 GLN 59 - HE21 GLN 359 far 6 85 8 - 3.4-15.3 HG3 GLN 64 - HE21 GLN 359 far 5 100 5 - 2.5-6.7 HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 6.3-10.8 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 7.9-14.7 Violated in 2 structures by 0.02 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 1 out of 10 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.5-2.7 2.9=100 HA GLU 60 - H GLU 360 far 5 99 5 - 0.7-9.2 HA ALA 117 - H GLU 360 far 2 97 3 - 3.8-15.1 HA2 GLY 57 - H GLU 60 far 0 76 0 - 4.0-4.4 HA2 GLY 57 - H GLU 360 far 0 76 0 - 4.8-10.5 HA THR 56 - H GLU 60 far 0 78 0 - 5.0-7.3 HA THR 56 - H GLU 360 far 0 78 0 - 7.5-10.8 HA ALA 117 - H GLU 60 far 0 97 0 - 8.1-11.4 HA GLU 67 - H GLU 360 far 0 85 0 - 8.5-18.1 HA GLU 53 - H GLU 60 far 0 100 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 2 out of 11 assignments used, quality = 0.83: HA2 GLY 57 + H GLN 59 OK 60 89 98 69 3.6-4.6 3.7/832=27, 3.7/834=27...(6) HA2 GLY 57 + H GLN 359 OK 58 89 90 72 3.6-13.1 3.7/832=25, 3.7/834=25...(7) HA GLU 60 - H GLN 359 far 5 100 5 - 3.4-7.8 HA ALA 117 - H GLN 59 far 0 90 0 - 5.1-8.3 HA GLU 60 - H GLN 59 far 0 100 0 - 5.5-5.8 HA THR 56 - H GLN 359 far 0 63 0 - 6.7-12.7 HA THR 56 - H GLN 59 far 0 63 0 - 6.8-8.8 HA ALA 117 - H GLN 359 far 0 90 0 - 6.9-17.9 HA GLU 67 - H GLN 359 far 0 95 0 - 8.2-15.8 HA GLU 53 - H GLN 59 far 0 99 0 - 9.5-11.5 HA GLU 53 - H GLN 359 far 0 99 0 - 9.8-13.6 Violated in 2 structures by 0.06 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.02 A increased from 3.78 A): 2 out of 9 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 95 100 100 95 3.8-4.1 1.8/834=39, 2.3/836=37...(14) HD2 PRO 58 + H GLN 359 OK 87 100 90 97 3.7-15.4 1.8/834=35, 2.3/836=35...(17) HA GLN 64 - H GLN 359 far 4 73 5 - 4.2-12.1 HA ALA 63 - H GLN 359 far 0 100 0 - 4.8-10.5 HA TYR 52 - H GLN 59 far 0 100 0 - 7.0-10.9 HA TYR 52 - H GLN 359 far 0 100 0 - 7.6-10.4 HA LEU 68 - H GLN 359 far 0 60 0 - 8.0-17.1 HA GLU 114 - H GLN 59 far 0 98 0 - 8.3-11.3 HA ALA 63 - H GLN 59 far 0 100 0 - 8.9-10.1 Violated in 2 structures by 0.01 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.5-2.7 3.0=100 HA GLN 59 + H GLN 359 OK 85 100 90 94 2.6-11.9 2209=35, 2.5/837=32...(25) HA ALA 115 - H GLN 59 far 0 76 0 - 7.6-10.4 HA PRO 112 - H GLN 59 far 0 83 0 - 7.6-9.5 QA GLY 121 - H GLN 59 far 0 89 0 - 8.1-11.8 HA PRO 112 - H GLN 359 far 0 83 0 - 8.7-13.5 HA LEU 89 - H GLN 59 far 0 73 0 - 9.7-11.0 HA ALA 115 - H GLN 359 far 0 76 0 - 9.7-17.8 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 10 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 98 100 100 98 2.7-3.2 1.8/832=40, 2.3/836=38...(20) HD3 PRO 58 + H GLN 359 OK 89 100 90 99 2.4-14.5 1.8/832=37, 2.3/836=36...(24) HA GLU 113 - H GLN 59 far 0 87 0 - 6.8-9.4 HA GLU 54 - H GLN 59 far 0 92 0 - 7.3-9.1 HA GLU 113 - H GLN 359 far 0 87 0 - 7.7-14.2 HD2 PRO 97 - H GLN 59 far 0 100 0 - 8.3-9.1 HA GLU 54 - H GLN 359 far 0 92 0 - 8.3-14.5 HD2 PRO 97 - H GLN 359 far 0 100 0 - 8.5-14.4 HA VAL 104 - H GLN 59 far 0 85 0 - 9.3-13.2 HA ARG 66 - H GLN 359 far 0 90 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 4.29 A increased from 3.43 A): 2 out of 6 assignments used, quality = 0.97: HG2 GLN 59 + H GLN 59 OK 86 87 100 99 1.5-4.5 5.1=60, 2.5/837=49...(15) HG2 GLN 59 + H GLN 359 OK 77 87 90 98 3.2-13.2 2.5/837=42, 1.8/2219=35...(17) HG3 GLN 64 - H GLN 359 far 7 100 8 - 3.6-9.8 HG3 GLN 64 - H GLN 59 far 0 100 0 - 8.3-10.0 HG2 GLU 113 - H GLN 359 far 0 85 0 - 9.1-13.9 HG2 GLU 113 - H GLN 59 far 0 85 0 - 9.3-11.3 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): 2 out of 5 assignments used, quality = 0.76: HG2 PRO 58 + H GLN 59 OK 52 60 100 87 1.7-3.7 2.3/832=33, 2.3/834=32...(8) HG2 PRO 58 + H GLN 359 OK 49 60 90 91 3.4-14.7 1.8/2166=30, 2.3/832=30...(11) HG3 GLU 67 - H GLN 359 far 0 78 0 - 6.2-16.2 HG3 GLU 113 - H GLN 59 far 0 99 0 - 8.4-11.8 HG3 GLU 113 - H GLN 359 far 0 99 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 2 out of 12 assignments used, quality = 0.98: QB GLN 59 + H GLN 59 OK 90 95 100 95 2.1-3.0 3.2=79, 2212/4.6=16...(19) QB GLN 59 + H GLN 359 OK 77 95 90 90 1.5-10.4 2211=28, 2.5/833=21...(27) HB3 GLN 64 - H GLN 359 far 0 87 0 - 4.6-11.8 HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.7-6.5 HB2 GLU 60 - H GLN 359 far 0 100 0 - 4.9-9.1 QB GLU 67 - H GLN 359 far 0 100 0 - 5.1-12.9 HB2 PRO 112 - H GLN 59 far 0 71 0 - 7.9-9.2 HB2 PRO 112 - H GLN 359 far 0 71 0 - 8.3-11.8 HB2 LEU 118 - H GLN 59 far 0 100 0 - 8.9-12.4 QB GLU 114 - H GLN 59 far 0 98 0 - 9.2-11.6 HB2 LEU 118 - H GLN 359 far 0 100 0 - 9.9-20.9 HB3 GLN 64 - H GLN 59 far 0 87 0 - 9.9-12.6 Violated in 1 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 4 assignments used, quality = 0.97: HB2 LEU 62 + H GLN 59 OK 88 100 90 98 4.7-6.2 2198/3.0=53, ~1873=38...(13) HB2 LEU 62 + H GLN 359 OK 77 100 80 96 4.9-10.3 3.2/842=34, 883/161=31...(13) HG3 ARG 123 - H GLN 59 far 0 100 0 - 8.0-12.5 HG3 PRO 109 - H GLN 59 far 0 100 0 - 9.3-12.3 Violated in 2 structures by 0.00 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 62 - H GLN 59 far 7 99 8 - 5.0-7.1 HG LEU 62 - H GLN 359 far 5 99 5 - 5.1-11.6 QB ALA 115 - H GLN 59 far 0 99 0 - 6.2-8.1 QB ALA 115 - H GLN 359 far 0 99 0 - 7.6-13.2 Violated in 19 structures by 0.70 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.46 A increased from 4.20 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 116 + H GLN 59 OK 98 99 100 98 2.0-4.2 8257/4.3=46, 2132/4.3=40...(18) QB ALA 116 + H GLN 359 OK 89 99 90 99 3.9-11.2 8137/3.1=84, 1621/836=31...(20) Violated in 0 structures by 0.00 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.37 A increased from 5.05 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 119 + H GLN 59 OK 98 99 100 99 3.9-5.6 2140/4.3=72, 2131/4.3=71...(7) QG2 VAL 119 + H GLN 359 OK 79 99 90 89 5.0-13.5 1760/832=35, 2156/834=34...(7) QD2 LEU 68 - H GLN 359 far 0 99 0 - 6.1-14.4 HG LEU 65 - H GLN 359 far 0 100 0 - 7.1-10.8 HG LEU 65 - H GLN 59 far 0 100 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 3.8-4.7 2196/3.0=45, 8308=43...(28) QD1 LEU 62 + H GLN 359 OK 88 98 90 100 3.9-9.2 2196/3.0=43, 8308=38...(28) Violated in 0 structures by 0.00 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 1 out of 10 assignments used, quality = 0.80: HA LEU 62 + HE21 GLN 359 OK 80 99 90 90 3.7-11.0 866/1.7=61, 147/853=37...(7) HD3 PRO 58 - HE21 GLN 59 far 7 65 10 - 1.7-5.7 HA GLU 113 - HE21 GLN 59 far 5 97 5 - 4.8-8.6 HD3 PRO 58 - HE21 GLN 359 far 0 65 0 - 6.0-16.7 HA GLU 113 - HE21 GLN 359 far 0 97 0 - 6.8-15.3 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 7.3-9.5 HA3 GLY 94 - HE21 GLN 359 far 0 100 0 - 9.1-15.7 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 9.1-13.8 HA ARG 66 - HE21 GLN 359 far 0 96 0 - 9.2-10.1 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 9.4-15.3 Violated in 3 structures by 0.58 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 3 out of 10 assignments used, quality = 0.99: HA GLN 59 + HE21 GLN 59 OK 89 97 93 99 3.1-5.2 4.2/829=59, 5.8=43...(15) HA GLN 59 + HE21 GLN 359 OK 86 97 90 98 1.4-13.5 4.9/845=35, 867/1.7=34...(17) HA ALA 116 + HE21 GLN 59 OK 45 81 58 97 3.2-5.7 2.1/850=86, ~856=56...(5) HA ALA 116 - HE21 GLN 359 far 0 81 0 - 5.6-16.2 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 7.2-9.8 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 7.9-14.8 HA LEU 65 - HE21 GLN 359 far 0 63 0 - 8.1-8.8 HA GLN 91 - HE21 GLN 359 far 0 73 0 - 9.6-14.3 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 9.7-11.9 HA ALA 115 - HE21 GLN 359 far 0 98 0 - 9.7-19.3 Violated in 1 structures by 0.01 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 1 out of 8 assignments used, quality = 0.73: HA GLU 60 + HE21 GLN 359 OK 73 100 95 77 4.2-9.7 868/1.7=51, 2225/849=22...(5) HA ALA 117 - HE21 GLN 59 far 8 78 10 - 2.3-6.5 HA2 GLY 57 - HE21 GLN 59 far 5 97 5 - 3.8-7.1 HA2 GLY 57 - HE21 GLN 359 far 0 97 0 - 6.5-15.4 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 6.7-11.0 HA GLU 60 - HE21 GLN 59 far 0 100 0 - 7.4-8.1 HA GLU 67 - HE21 GLN 359 far 0 99 0 - 7.6-12.0 HA ALA 117 - HE21 GLN 359 far 0 78 0 - 9.3-19.5 Violated in 2 structures by 0.32 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 0 out of 8 assignments used, quality = 0.00: HD2 PRO 58 - HE21 GLN 59 far 10 100 10 - 3.0-6.9 HA GLN 64 - HE21 GLN 359 far 7 73 10 - 3.8-8.8 HA ALA 63 - HE21 GLN 359 far 2 100 3 - 5.6-8.1 HA LEU 68 - HE21 GLN 359 far 0 60 0 - 6.4-13.3 HD2 PRO 58 - HE21 GLN 359 far 0 100 0 - 6.6-17.6 HA TYR 52 - HE21 GLN 359 far 0 100 0 - 6.6-11.2 HA GLU 114 - HE21 GLN 59 far 0 98 0 - 6.9-9.2 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 9.0-12.3 Violated in 18 structures by 0.16 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.50 A increased from 5.19 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 - HE21 GLN 359 lone 10 83 90 14 4.3-10.1 2059/8163=8, 2061/2163=4 QB TYR 52 - HE21 GLN 59 far 0 83 0 - 7.9-9.8 Violated in 2 structures by 0.25 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 3 out of 7 assignments used, quality = 0.88: QB GLN 59 + HE21 GLN 59 OK 62 63 100 99 3.2-4.4 4.0=91, 2.5/829=75...(12) QB GLN 59 + HE21 GLN 359 OK 51 63 90 90 3.3-12.0 3.2/165=24, 2.5/2218=23...(15) HB3 PRO 58 + HE21 GLN 359 OK 34 99 68 50 3.8-16.3 4.3/165=18, 2138/1658=14...(7) HB3 PRO 58 - HE21 GLN 59 far 10 99 10 - 3.1-6.8 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 5.7-12.6 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 6.7-10.2 HB2 GLU 125 - HE21 GLN 59 far 0 76 0 - 9.8-21.0 Violated in 1 structures by 0.02 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 5.50 A increased from 4.41 A): 2 out of 7 assignments used, quality = 0.87: QB ALA 63 + HE21 GLN 359 OK 72 93 95 82 2.6-5.7 5.0/843=63, 2225/845=50 QB ALA 117 + HE21 GLN 59 OK 52 95 73 76 3.8-6.5 4.6/850=76 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 7.2-9.6 HB3 LEU 68 - HE21 GLN 359 far 0 83 0 - 7.4-12.1 QB ALA 117 - HE21 GLN 359 far 0 95 0 - 8.9-17.2 HB2 LEU 96 - HE21 GLN 359 far 0 98 0 - 9.0-16.4 HB2 LEU 96 - HE21 GLN 59 far 0 98 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.87: QB ALA 116 + HE21 GLN 59 OK 87 99 95 93 2.0-4.4 856/1.7=65, 1658=41...(13) QB ALA 116 - HE21 GLN 359 far 5 99 5 - 4.2-12.4 QG2 THR 56 - HE21 GLN 359 far 0 63 0 - 5.5-10.7 QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 6.6-8.7 HG3 GLN 91 - HE21 GLN 359 far 0 73 0 - 7.1-12.6 Violated in 1 structures by 0.04 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 5.50 A increased from 4.94 A): 1 out of 10 assignments used, quality = 0.66: QG1 VAL 88 + HE21 GLN 359 OK 66 100 80 83 5.3-9.3 8196/853=61, 8202/843=33...(4) QG2 ILE 100 - HE21 GLN 59 far 2 100 3 - 5.9-9.4 QD1 ILE 100 - HE21 GLN 59 far 0 78 0 - 6.1-10.1 QD2 LEU 118 - HE21 GLN 59 far 0 95 0 - 6.3-9.3 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 7.5-10.1 HB3 LEU 96 - HE21 GLN 59 far 0 87 0 - 7.9-10.7 HB3 LEU 96 - HE21 GLN 359 far 0 87 0 - 8.8-16.2 QD1 ILE 100 - HE21 GLN 359 far 0 78 0 - 8.9-14.2 QG2 ILE 100 - HE21 GLN 359 far 0 100 0 - 9.1-14.7 QD2 LEU 118 - HE21 GLN 359 far 0 95 0 - 9.9-18.4 Violated in 18 structures by 0.78 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + HE21 GLN 359 OK 81 90 90 99 1.7-10.3 4.0/843=63, 2.1/853=59...(17) QD1 LEU 62 + HE21 GLN 59 OK 80 90 93 96 3.0-5.8 1619/850=45, 857/1.7=38...(13) Violated in 2 structures by 0.04 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 2 out of 2 assignments used, quality = 0.91: QD2 LEU 62 + HE21 GLN 359 OK 89 99 90 99 3.0-8.6 147/843=72, 8196/851=62...(16) QD2 LEU 62 + HE21 GLN 59 OK 20 99 23 91 4.9-8.1 2.1/852=41, 1618/850=37...(11) Violated in 2 structures by 0.21 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 4 out of 12 assignments used, quality = 0.99: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 3.7-4.5 4.0=100 QB GLN 59 + HE22 GLN 359 OK 81 93 90 97 3.5-12.4 2.5/867=36, 3.2/167=28...(17) HB3 PRO 58 + HE22 GLN 359 OK 34 81 68 62 3.9-17.0 4.3/167=22, 848/1.7=17...(7) HB2 GLU 60 + HE22 GLN 359 OK 30 57 75 69 4.0-12.6 3.0/868=50, ~845=38 HB3 PRO 58 - HE22 GLN 59 far 8 81 10 - 4.4-7.6 QB GLU 67 - HE22 GLN 359 far 7 68 10 - 3.7-9.6 HB2 PRO 112 - HE22 GLN 359 far 2 100 3 - 4.6-12.5 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 6.4-9.2 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 7.2-10.8 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 8.2-12.2 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 8.3-10.4 QB GLU 85 - HE22 GLN 359 far 0 65 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 117 - HE22 GLN 59 far 6 63 10 - 3.1-6.4 HB3 LEU 68 - HE22 GLN 359 far 0 81 0 - 6.5-11.4 HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 7.3-12.3 QB ALA 117 - HE22 GLN 359 far 0 63 0 - 9.0-17.8 Violated in 19 structures by 1.19 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 = 0.95: QB ALA 116 + HE22 GLN 59 OK 95 99 100 97 2.1-4.1 850/1.7=84, 1656=35...(12) QB ALA 116 - HE22 GLN 359 far 2 99 3 - 4.4-13.0 QG2 THR 56 - HE22 GLN 359 far 0 63 0 - 5.3-11.9 HG3 GLN 91 - HE22 GLN 359 far 0 73 0 - 5.9-12.2 QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 7.6-10.0 Violated in 3 structures by 0.01 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + HE22 GLN 59 OK 93 100 98 95 2.6-5.3 8301/856=41, 852/1.7=33...(15) QD1 LEU 62 + HE22 GLN 359 OK 89 100 90 98 1.8-10.5 4.0/866=56, ~853=42...(17) Violated in 1 structures by 0.03 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 7 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.5-3.6 3.5=100 HA GLN 59 - H GLU 360 far 0 97 0 - 4.8-8.9 HA PHE 92 - H GLU 360 far 0 68 0 - 7.4-9.6 HA PHE 92 - H GLU 60 far 0 68 0 - 7.5-8.4 QA GLY 121 - H GLU 360 far 0 97 0 - 8.0-17.1 HA PRO 112 - H GLU 360 far 0 95 0 - 8.6-10.9 HA PRO 112 - H GLU 60 far 0 95 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 2 out of 9 assignments used, quality = 0.90: HD3 PRO 58 + H GLU 60 OK 73 99 100 74 4.4-5.0 4.8/398=43, 834/4.6=31...(5) HD3 PRO 58 + H GLU 360 OK 63 99 90 71 2.7-11.8 834/4.6=28, 821/398=22...(7) HA GLU 113 - H GLU 360 far 0 71 0 - 6.9-11.8 HA GLU 54 - H GLU 60 far 0 99 0 - 7.4-9.2 HA GLU 113 - H GLU 60 far 0 71 0 - 7.6-11.5 HD2 PRO 97 - H GLU 360 far 0 100 0 - 8.4-11.3 HA GLU 54 - H GLU 360 far 0 99 0 - 8.5-11.7 HD2 PRO 97 - H GLU 60 far 0 100 0 - 8.5-9.9 HA ARG 66 - H GLU 360 far 0 76 0 - 9.0-15.5 Violated in 0 structures by 0.00 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 4.40 A increased from 3.52 A): 3 out of 8 assignments used, quality = 0.94: HG2 GLU 60 + H GLU 60 OK 73 73 100 100 2.5-4.6 3.0/862=84, 3.0/2250=73...(14) HG3 GLU 60 + H GLU 60 OK 63 63 100 100 1.9-4.6 3.0/862=84, 3.0/2250=73...(14) HB2 PRO 58 + H GLU 360 OK 38 97 90 43 3.3-12.0 3.0/859=25, 2172/4.6=18, ~191=8 HG2 GLU 60 - H GLU 360 far 4 73 5 - 2.9-10.6 HG3 GLU 60 - H GLU 360 far 3 63 5 - 4.0-10.5 HB2 PRO 58 - H GLU 60 far 0 97 0 - 5.2-5.9 HG2 GLU 67 - H GLU 360 far 0 99 0 - 6.2-17.3 HG2 GLN 101 - H GLU 360 far 0 99 0 - 9.3-12.7 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 12 assignments used, quality = 0.97: HB2 GLU 60 + H GLU 60 OK 89 98 93 98 2.1-3.6 2250=67, 1.8/862=62...(12) QB GLN 59 + H GLU 60 OK 70 99 100 71 2.0-2.7 2212=45, 2.5/2224=14...(8) QB GLN 59 - H GLU 360 far 5 99 5 - 3.3-8.1 HB2 GLU 60 - H GLU 360 far 2 98 3 - 3.5-9.9 HB3 GLN 64 - H GLU 360 far 2 73 3 - 3.5-14.5 QB GLU 67 - H GLU 360 far 0 100 0 - 5.5-15.2 HB2 LEU 118 - H GLU 360 far 0 100 0 - 7.6-17.6 HB3 GLN 64 - H GLU 60 far 0 73 0 - 8.1-10.5 HB2 PRO 112 - H GLU 60 far 0 85 0 - 8.3-10.1 HB2 PRO 112 - H GLU 360 far 0 85 0 - 8.8-10.1 QB GLU 114 - H GLU 360 far 0 100 0 - 9.3-15.3 QB GLU 67 - H GLU 60 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 1 out of 12 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 99 2.2-3.5 2251=71, 1.8/2250=59...(15) HB3 GLU 60 - H GLU 360 far 5 97 5 - 2.9-9.8 HB VAL 104 - H GLU 360 far 0 63 0 - 8.4-14.6 QB GLU 54 - H GLU 60 far 0 73 0 - 8.5-10.2 QB ARG 123 - H GLU 360 far 0 83 0 - 8.9-15.5 QB ARG 123 - H GLU 60 far 0 83 0 - 9.1-13.9 HB2 GLU 53 - H GLU 60 far 0 83 0 - 9.3-11.0 QB GLU 54 - H GLU 360 far 0 73 0 - 9.4-12.3 HB2 PRO 109 - H GLU 360 far 0 100 0 - 9.7-16.3 HG LEU 93 - H GLU 360 far 0 100 0 - 9.7-13.8 HB2 GLU 113 - H GLU 360 far 0 76 0 - 9.8-14.2 HB VAL 104 - H GLU 60 far 0 63 0 - 9.9-13.7 Violated in 5 structures by 0.05 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 63 - H GLU 360 far 10 99 10 - 2.8-10.4 QB ALA 63 - H GLU 60 far 0 99 0 - 5.1-6.0 HB2 LEU 96 - H GLU 360 far 0 96 0 - 7.8-11.1 HG12 ILE 100 - H GLU 360 far 0 81 0 - 8.0-13.7 HB2 LEU 96 - H GLU 60 far 0 96 0 - 8.2-10.4 HG12 ILE 100 - H GLU 60 far 0 81 0 - 8.9-11.8 Violated in 19 structures by 0.76 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 - 6.7-10.6 QB ALA 55 - H GLU 60 far 0 100 0 - 7.9-9.3 QB ALA 115 - H GLU 60 far 0 63 0 - 8.0-9.9 QB ALA 55 - H GLU 360 far 0 100 0 - 9.9-11.5 Violated in 20 structures by 1.94 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.95: QG2 THR 56 + H GLU 60 OK 95 100 95 100 3.1-5.5 1776=99, 1767/862=79...(8) QG2 THR 56 - H GLU 360 far 5 100 5 - 4.9-7.8 HG3 GLN 91 - H GLU 60 far 0 100 0 - 9.8-14.5 Violated in 1 structures by 0.05 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 1 out of 12 assignments used, quality = 0.69: HA LEU 62 + HE22 GLN 359 OK 69 81 90 95 2.9-11.3 843/1.7=73, 1852=36...(9) HA GLU 113 - HE22 GLN 59 far 12 100 13 - 4.3-7.9 HD3 PRO 58 - HE22 GLN 59 far 9 95 10 - 3.4-6.4 HD3 PRO 58 - HE22 GLN 359 far 0 95 0 - 6.4-17.6 HA GLU 113 - HE22 GLN 359 far 0 100 0 - 6.5-15.4 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 7.0-9.7 HA3 GLY 94 - HE22 GLN 359 far 0 93 0 - 7.9-16.0 HA ARG 66 - HE22 GLN 359 far 0 100 0 - 8.1-10.0 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 8.3-15.0 HD2 PRO 97 - HE22 GLN 359 far 0 90 0 - 9.1-17.2 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 9.7-14.6 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 10.0-12.8 Violated in 2 structures by 0.45 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 2 out of 11 assignments used, quality = 0.96: HA GLN 59 + HE22 GLN 359 OK 89 100 90 99 1.9-14.1 4.9/868=39, 2203/3.5=37...(17) HA GLN 59 + HE22 GLN 59 OK 69 100 70 98 3.4-5.2 5.8=51, 2203/3.5=39...(14) HA PRO 112 - HE22 GLN 359 far 0 83 0 - 5.9-14.4 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 6.4-11.0 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 7.0-10.7 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 7.3-14.8 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 7.4-9.8 HA GLN 91 - HE22 GLN 359 far 0 97 0 - 8.3-14.2 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 9.3-12.5 HA GLN 71 - HE22 GLN 359 far 0 85 0 - 9.5-17.8 HA ALA 115 - HE22 GLN 359 far 0 76 0 - 9.8-19.4 Violated in 2 structures by 0.02 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 5.15 A increased from 4.84 A): 1 out of 8 assignments used, quality = 0.67: HA GLU 60 + HE22 GLN 359 OK 67 90 95 78 4.1-10.8 845/1.7=56, 4.9/867=31...(5) HA ALA 117 - HE22 GLN 59 far 10 100 10 - 2.2-6.5 HA GLU 67 - HE22 GLN 359 far 0 65 0 - 6.1-12.0 HA GLU 60 - HE22 GLN 59 far 0 90 0 - 8.1-8.8 HA THR 56 - HE22 GLN 359 far 0 93 0 - 8.6-16.3 HA THR 56 - HE22 GLN 59 far 0 93 0 - 9.4-11.7 HA ALA 117 - HE22 GLN 359 far 0 100 0 - 9.7-20.3 HA GLU 53 - HE22 GLN 359 far 0 99 0 - 9.9-16.7 Violated in 3 structures by 0.31 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 2 out of 5 assignments used, quality = 0.96: QD PHE 50 + H ALA 61 OK 91 96 95 100 4.1-6.4 1666/892=89, ~266=62...(9) QE PHE 92 + H ALA 361 OK 54 95 70 82 5.3-6.9 ~8145=62, 132/177=22...(6) QE PHE 92 - H ALA 61 far 14 95 15 - 2.5-6.0 QD PHE 50 - H ALA 361 far 0 96 0 - 7.0-12.3 HD2 HIS 51 - H ALA 61 far 0 100 0 - 9.7-12.1 Violated in 1 structures by 0.04 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 = 0.48: QD TYR 52 + H ALA 61 OK 48 60 100 80 3.4-5.2 ~1602=47, 42/872=42...(5) HE22 GLN 64 - H ALA 61 far 5 71 8 - 4.4-6.9 HE22 GLN 64 - H ALA 361 far 4 71 5 - 4.3-14.7 QD TYR 52 - H ALA 361 far 3 60 5 - 4.7-8.6 Violated in 1 structures by 0.00 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 far 10 100 10 - 3.4-6.9 QE TYR 52 - H ALA 361 far 5 100 5 - 4.4-8.1 Violated in 18 structures by 1.46 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.86: HA PRO 58 + H ALA 61 OK 86 95 100 91 3.7-4.4 1605/892=67, 875/177=43...(5) HA PRO 58 - H ALA 361 far 0 95 0 - 7.5-9.1 Violated in 1 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 2.7-2.9 3.0=100 HA ALA 61 - H ALA 361 far 0 99 0 - 4.9-11.4 HB THR 56 - H ALA 361 far 0 85 0 - 6.2-12.5 HB THR 56 - H ALA 61 far 0 85 0 - 7.0-8.8 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 4 assignments used, quality = 0.00: HB THR 56 - H LEU 362 far 0 99 0 - 8.9-13.5 HB2 SER 111 - H LEU 362 far 0 65 0 - 9.3-15.5 HA THR 56 - H LEU 62 far 0 60 0 - 9.6-11.4 HB THR 56 - H LEU 62 far 0 99 0 - 9.8-11.1 Violated in 20 structures by 4.45 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 99 5.1-5.7 1605/882=88, 872/177=86...(5) HA PRO 58 - H LEU 362 far 0 95 0 - 8.3-10.7 Violated in 7 structures by 0.06 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 0 out of 10 assignments used, quality = 0.00: HA ALA 63 - H LEU 362 far 0 100 0 - 5.0-11.4 HA ALA 63 - H LEU 62 far 0 100 0 - 5.3-5.8 HA GLN 64 - H LEU 362 far 0 89 0 - 6.4-14.6 HA GLN 64 - H LEU 62 far 0 89 0 - 7.1-7.7 HA GLU 114 - H LEU 362 far 0 90 0 - 7.1-14.9 HA TYR 52 - H LEU 62 far 0 100 0 - 7.7-10.7 HD2 PRO 58 - H LEU 362 far 0 96 0 - 7.7-12.2 HD2 PRO 58 - H LEU 62 far 0 96 0 - 7.9-8.4 HA GLU 85 - H LEU 62 far 0 57 0 - 9.0-10.3 HA GLU 114 - H LEU 62 far 0 90 0 - 9.9-12.0 Violated in 20 structures by 0.83 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 2 out of 8 assignments used, quality = 0.96: HA GLN 59 + H LEU 62 OK 95 97 100 98 2.7-3.3 2215=69, 3.5/175=32...(20) HA PHE 92 + H LEU 62 OK 22 68 40 79 3.7-4.7 2394/887=28, 3.7/186=19...(12) HA GLN 59 - H LEU 362 far 0 97 0 - 4.4-8.4 HA PRO 112 - H LEU 62 far 0 95 0 - 5.5-7.0 HA PRO 112 - H LEU 362 far 0 95 0 - 8.0-11.3 HA GLN 91 - H LEU 62 far 0 100 0 - 8.4-9.5 QA GLY 121 - H LEU 362 far 0 97 0 - 9.7-16.3 HA PHE 92 - H LEU 362 far 0 68 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 10 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.6-2.7 3.0=100 HA GLU 113 - H LEU 362 far 0 100 0 - 4.3-10.5 HD3 PRO 58 - H LEU 362 far 0 83 0 - 6.5-10.9 HA GLU 113 - H LEU 62 far 0 100 0 - 6.7-9.0 HA LEU 62 - H LEU 362 far 0 93 0 - 6.8-9.0 HD3 PRO 58 - H LEU 62 far 0 83 0 - 7.4-7.9 HA ARG 66 - H LEU 62 far 0 100 0 - 7.9-8.6 HD3 PRO 112 - H LEU 62 far 0 97 0 - 8.4-9.3 HD2 PRO 97 - H LEU 62 far 0 76 0 - 8.7-11.9 HA3 GLY 94 - H LEU 62 far 0 99 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.35 A): 1 out of 3 assignments used, quality = 0.91: HG2 GLN 64 + H LEU 62 OK 91 100 98 94 4.6-5.5 2329/3.6=75, 895/176=74 HG2 GLN 64 - H LEU 362 far 2 100 3 - 5.6-12.5 HB3 ASP 120 - H LEU 362 far 0 100 0 - 7.6-14.4 Violated in 4 structures by 0.02 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 2 out of 6 assignments used, quality = 0.95: HG3 GLN 59 + H LEU 362 OK 88 99 95 94 2.8-8.3 896/4.6=44, 2203/2215=31...(14) HG3 GLN 59 + H LEU 62 OK 62 99 70 90 4.4-6.6 4.2/2215=54, 2.5/881=33...(11) HG3 GLN 64 - H LEU 62 far 4 71 5 - 4.9-5.9 HG3 GLN 64 - H LEU 362 far 0 71 0 - 5.3-12.9 HG2 GLU 113 - H LEU 362 far 0 99 0 - 5.7-10.6 HG2 GLU 113 - H LEU 62 far 0 99 0 - 8.0-9.6 Violated in 1 structures by 0.10 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.78 A increased from 4.02 A): 2 out of 13 assignments used, quality = 1.00: QB GLN 59 + H LEU 62 OK 99 99 100 100 4.2-4.8 2.5/2215=84, 897/176=59...(12) QB GLN 59 + H LEU 362 OK 88 99 93 96 2.4-6.5 2.5/880=45, 2214=41...(13) HB2 PRO 112 - H LEU 62 far 6 85 8 - 5.2-6.2 HB2 GLU 60 - H LEU 62 far 5 98 5 - 5.2-5.9 HB2 GLU 60 - H LEU 362 far 0 98 0 - 5.6-11.0 HB3 GLN 64 - H LEU 62 far 0 73 0 - 5.7-7.8 QB GLU 67 - H LEU 362 far 0 100 0 - 6.4-14.2 HB2 PRO 112 - H LEU 362 far 0 85 0 - 7.0-9.4 HB3 GLN 64 - H LEU 362 far 0 73 0 - 7.6-15.0 QB GLU 67 - H LEU 62 far 0 100 0 - 7.9-8.6 QB GLU 114 - H LEU 362 far 0 100 0 - 8.3-14.7 HB2 LEU 118 - H LEU 362 far 0 100 0 - 9.1-18.0 QB GLU 85 - H LEU 62 far 0 99 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 9 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 99 2.1-2.5 1670=86, 892/177=49...(21) HG LEU 96 - H LEU 62 far 0 76 0 - 4.8-9.9 HB3 GLU 113 - H LEU 362 far 0 81 0 - 5.4-12.5 HB3 PRO 112 - H LEU 62 far 0 97 0 - 5.5-6.4 QB ALA 61 - H LEU 362 far 0 100 0 - 7.2-8.5 HB3 PRO 112 - H LEU 362 far 0 97 0 - 8.7-10.4 HB3 GLU 113 - H LEU 62 far 0 81 0 - 9.3-11.3 HG LEU 96 - H LEU 362 far 0 76 0 - 9.3-11.7 HB3 PRO 109 - H LEU 62 far 0 97 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.97: HB2 LEU 62 + H LEU 62 OK 97 99 100 98 2.1-3.2 1.8/885=55, 3.0/884=50...(16) HB2 LEU 62 - H LEU 362 far 0 99 0 - 4.2-7.3 QB LEU 84 - H LEU 62 far 0 100 0 - 8.6-10.2 HG3 PRO 109 - H LEU 62 far 0 97 0 - 9.2-11.5 HG LEU 89 - H LEU 62 far 0 63 0 - 9.4-11.7 Violated in 1 structures by 0.00 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 5 assignments used, quality = 0.47: HG LEU 62 + H LEU 62 OK 47 100 48 98 2.1-4.7 3.0/883=49, 3.0/885=41...(18) HG LEU 62 - H LEU 362 far 0 100 0 - 4.9-8.8 QB ALA 115 - H LEU 62 far 0 95 0 - 5.6-7.5 QB ALA 115 - H LEU 362 far 0 95 0 - 7.5-11.3 HB3 LEU 93 - H LEU 62 far 0 76 0 - 8.6-10.7 Violated in 16 structures by 0.80 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A): 1 out of 4 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 2.1-3.6 1.8/883=86, 4.1=75...(16) HB3 LEU 62 - H LEU 362 far 2 90 3 - 4.2-8.8 HB3 LEU 65 - H LEU 62 far 0 85 0 - 4.5-7.3 HB3 LEU 89 - H LEU 62 far 0 100 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 5.06 A increased from 4.76 A): 1 out of 10 assignments used, quality = 0.95: QG1 VAL 88 + H LEU 62 OK 95 98 98 100 4.3-5.4 2262/888=75, 8282/887=64...(11) QG2 ILE 100 - H LEU 62 far 0 90 0 - 6.2-10.8 QD1 LEU 93 - H LEU 62 far 0 85 0 - 6.8-10.4 HB3 LEU 96 - H LEU 62 far 0 100 0 - 7.2-10.6 QG1 VAL 88 - H LEU 362 far 0 98 0 - 7.9-8.6 QD2 LEU 118 - H LEU 362 far 0 100 0 - 8.1-14.5 QD1 LEU 118 - H LEU 62 far 0 90 0 - 8.6-11.2 QD1 LEU 118 - H LEU 362 far 0 90 0 - 8.8-14.4 QD2 LEU 118 - H LEU 62 far 0 100 0 - 9.4-11.6 QG2 ILE 100 - H LEU 362 far 0 90 0 - 9.7-11.4 Violated in 4 structures by 0.11 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 2.4-3.1 2368/3.0=74, 1598/882=71...(22) QD2 LEU 89 - H LEU 62 far 0 63 0 - 6.6-8.8 QD1 LEU 65 - H LEU 362 far 0 96 0 - 7.0-8.6 QD1 LEU 87 - H LEU 62 far 0 68 0 - 7.4-8.6 QD2 LEU 89 - H LEU 362 far 0 63 0 - 9.3-12.4 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 2.3-4.3 2.1/884=96, 2313=83...(27) QD2 LEU 62 - H LEU 362 far 0 100 0 - 5.5-6.4 Violated in 0 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 = 1.00: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 1.8-3.9 2.1/884=85, 3.2/883=66...(24) QD1 LEU 62 + H LEU 362 OK 78 98 85 94 3.5-6.1 2304=34, 146/2.9=24...(21) Violated in 0 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.30 A increased from 4.05 A): 2 out of 9 assignments used, quality = 0.81: HG2 GLU 60 + H ALA 61 OK 68 73 95 98 2.4-5.4 3.0/2249=50, 135/3.5=50...(9) HG3 GLU 60 + H ALA 61 OK 39 63 65 95 1.7-5.4 3.0/2249=50, 5.0/172=48...(7) HB2 PRO 58 - H ALA 61 poor 19 97 20 - 4.6-6.5 HG2 GLU 60 - H ALA 361 far 4 73 5 - 2.3-11.9 HG3 GLU 60 - H ALA 361 far 3 63 5 - 3.0-11.9 HB2 PRO 58 - H ALA 361 far 0 97 0 - 5.6-11.0 HG2 GLN 101 - H ALA 61 far 0 99 0 - 8.2-10.9 HG2 GLU 67 - H ALA 361 far 0 99 0 - 8.9-17.9 HG2 GLU 67 - H ALA 61 far 0 99 0 - 9.1-10.9 Violated in 2 structures by 0.03 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.65 A increased from 3.44 A): 3 out of 13 assignments used, quality = 1.00: HB2 GLU 60 + H ALA 61 OK 98 100 100 98 2.8-3.8 2249=63, 2250/172=53...(9) QB GLN 59 + H ALA 61 OK 63 95 75 88 4.1-4.8 4.0/172=46, 897/178=31...(9) QB GLN 59 + H ALA 361 OK 28 95 55 54 2.4-6.6 881/177=17, 3.2/162=15...(6) HB2 GLU 60 - H ALA 361 far 2 100 3 - 3.8-11.0 HB3 GLN 64 - H ALA 61 far 0 87 0 - 5.7-7.8 HB3 GLN 64 - H ALA 361 far 0 87 0 - 7.1-15.6 HB2 PRO 112 - H ALA 61 far 0 71 0 - 7.5-8.5 QB GLU 67 - H ALA 361 far 0 100 0 - 7.7-15.3 QB GLU 67 - H ALA 61 far 0 100 0 - 8.6-9.5 HB2 PRO 112 - H ALA 361 far 0 71 0 - 8.9-10.4 HB2 LEU 118 - H ALA 361 far 0 100 0 - 9.0-17.3 HG3 PRO 97 - H ALA 61 far 0 76 0 - 9.1-12.0 QB GLU 114 - H ALA 361 far 0 98 0 - 9.3-15.4 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 6 assignments used, quality = 0.97: QB ALA 61 + H ALA 61 OK 97 100 100 97 2.1-2.4 3.1=87, 882/177=42...(10) HG LEU 96 - H ALA 61 far 0 76 0 - 4.5-9.1 QB ALA 61 - H ALA 361 far 0 100 0 - 5.9-8.8 HB3 GLU 113 - H ALA 361 far 0 81 0 - 7.4-13.8 HB3 PRO 112 - H ALA 61 far 0 97 0 - 7.7-8.8 HG LEU 96 - H ALA 361 far 0 76 0 - 8.3-10.1 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 - 7.4-8.6 QB ALA 115 - H ALA 361 far 0 63 0 - 7.8-11.2 QB ALA 55 - H ALA 61 far 0 100 0 - 8.9-11.0 QB ALA 55 - H ALA 361 far 0 100 0 - 9.4-12.2 Violated in 20 structures by 3.09 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 4.82 A increased from 3.85 A): 2 out of 5 assignments used, quality = 0.92: QG2 THR 56 + H ALA 61 OK 88 95 95 98 4.2-5.6 1776/172=64, 1767/4.5=61...(6) HB3 LEU 62 + H ALA 61 OK 34 87 40 98 3.9-6.1 4.1/177=77, 4.6/178=65...(9) QG2 THR 56 - H ALA 361 far 2 95 3 - 5.3-9.2 HB3 LEU 62 - H ALA 361 far 0 87 0 - 5.5-9.5 HG3 GLN 91 - H ALA 61 far 0 89 0 - 6.9-11.5 Violated in 0 structures by 0.00 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLN 64 + H ALA 63 OK 97 100 98 100 3.2-4.7 907/180=86, 2326/900=79...(8) HG2 GLN 64 - H ALA 363 far 2 100 3 - 5.3-14.4 HB3 ASP 120 - H ALA 363 far 0 100 0 - 7.4-12.1 Violated in 0 structures by 0.00 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.26: HG3 GLN 59 + H ALA 363 OK 26 100 43 61 1.7-6.8 880/176=36, 2203/2216=22...(5) HG2 GLU 113 - H ALA 363 far 5 92 5 - 5.0-8.1 HG3 GLN 59 - H ALA 63 far 2 100 3 - 5.1-7.7 HG2 GLU 113 - H ALA 63 far 0 92 0 - 7.7-10.5 QG GLN 107 - H ALA 363 far 0 96 0 - 9.7-16.2 Violated in 19 structures by 0.86 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 5.08 A increased from 4.06 A): 1 out of 14 assignments used, quality = 0.86: QB GLN 59 + H ALA 63 OK 86 99 100 87 4.4-5.3 2.5/2216=66, 881/176=37...(5) QB GLN 59 - H ALA 363 far 10 99 10 - 1.6-7.7 HB3 GLN 64 - H ALA 63 far 9 73 13 - 5.4-6.4 QB GLU 67 - H ALA 63 far 7 100 8 - 5.5-6.3 HB2 GLU 60 - H ALA 63 far 7 98 8 - 5.4-6.8 HB2 PRO 112 - H ALA 63 far 4 85 5 - 5.2-7.4 QB GLU 114 - H ALA 363 far 2 100 3 - 5.6-12.1 HB2 GLU 60 - H ALA 363 far 2 98 3 - 4.8-13.3 HB2 PRO 112 - H ALA 363 far 0 85 0 - 6.2-7.4 QB GLU 67 - H ALA 363 far 0 100 0 - 6.7-15.8 HB2 LEU 118 - H ALA 363 far 0 100 0 - 7.1-15.4 HB3 GLN 64 - H ALA 363 far 0 73 0 - 7.9-16.6 HG2 PRO 109 - H ALA 363 far 0 97 0 - 9.7-14.1 QB GLU 85 - H ALA 63 far 0 99 0 - 9.8-11.3 Violated in 4 structures by 0.03 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.97: HB2 LEU 62 + H ALA 63 OK 97 99 100 98 2.3-3.2 1.8/901=68, 1878=57...(8) HB2 LEU 62 - H ALA 363 far 5 99 5 - 3.0-8.9 QB LEU 84 - H ALA 63 far 0 100 0 - 8.0-9.2 HG3 PRO 109 - H ALA 363 far 0 97 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 5 assignments used, quality = 0.84: QB ALA 63 + H ALA 63 OK 84 95 100 89 2.0-2.2 3.0=77, 911/180=34...(5) QB ALA 63 - H ALA 363 far 5 95 5 - 1.8-11.5 QG ARG 66 - H ALA 63 far 0 60 0 - 4.3-6.9 QG ARG 66 - H ALA 363 far 0 60 0 - 6.4-12.9 HB2 LEU 96 - H ALA 63 far 0 87 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.91: HB3 LEU 62 + H ALA 63 OK 91 98 95 98 1.9-4.3 1.8/899=76, 885/176=49...(8) HB3 LEU 62 - H ALA 363 far 2 98 3 - 4.1-9.4 HB3 LEU 65 - H ALA 63 far 0 68 0 - 4.8-7.1 HB3 LEU 65 - H ALA 363 far 0 68 0 - 9.5-12.5 HB3 LEU 89 - H ALA 63 far 0 97 0 - 9.6-12.1 HB3 LEU 89 - H ALA 363 far 0 97 0 - 9.8-12.2 Violated in 3 structures by 0.05 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): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 2.3-4.7 3.2/899=84, 3.2/901=82...(11) QD2 LEU 62 - H ALA 363 far 10 99 10 - 3.5-6.4 QD1 LEU 73 - H ALA 63 far 0 97 0 - 10.0-11.3 Violated in 2 structures by 0.00 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 5.00 A increased from 4.44 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 3.5-4.9 3.2/899=89, 3.2/901=87...(9) QD1 LEU 62 + H ALA 363 OK 95 98 100 97 1.8-5.4 8311=48, 889/176=37...(10) Violated in 0 structures by 0.00 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 6 assignments used, quality = 0.88: QD1 LEU 65 + H ALA 63 OK 88 90 100 98 3.2-4.4 2368/3.6=69, 2361/904=56...(7) QD1 LEU 65 - H ALA 363 far 0 90 0 - 5.7-9.1 QD1 LEU 87 - H ALA 63 far 0 100 0 - 7.7-8.2 QD2 LEU 89 - H ALA 363 far 0 100 0 - 7.8-10.2 QD2 LEU 89 - H ALA 63 far 0 100 0 - 8.0-10.8 QD1 LEU 84 - H ALA 63 far 0 100 0 - 9.6-10.8 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 1.3-2.9 2339=99, 1.8/908=70...(18) HB3 ASP 120 - H GLN 364 far 0 100 0 - 5.0-9.2 HG2 GLN 64 - H GLN 364 far 0 100 0 - 7.5-16.8 HG2 GLN 71 - H GLN 64 far 0 89 0 - 9.4-10.4 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 1.3-3.1 2351=92, 1.8/907=74...(15) HG3 GLN 59 - H GLN 364 far 6 63 10 - 1.7-8.5 HG2 GLN 59 - H GLN 364 far 4 71 5 - 1.6-9.1 HG2 GLU 113 - H GLN 364 far 0 96 0 - 6.6-8.7 HG2 GLN 59 - H GLN 64 far 0 71 0 - 7.4-9.9 HG3 GLN 64 - H GLN 364 far 0 100 0 - 7.6-17.2 HG3 GLN 59 - H GLN 64 far 0 63 0 - 7.7-10.1 HG3 GLN 71 - H GLN 64 far 0 63 0 - 9.5-11.6 HG2 GLU 113 - H GLN 64 far 0 96 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.99: HB2 GLN 64 + H GLN 64 OK 99 100 100 99 2.4-3.4 2343=68, 1.8/2347=58...(14) HG2 PRO 58 - H GLN 364 far 0 71 0 - 4.9-8.7 HG3 GLU 114 - H GLN 364 far 0 90 0 - 7.8-11.6 HB VAL 119 - H GLN 364 far 0 90 0 - 8.1-11.1 HB2 GLN 64 - H GLN 364 far 0 100 0 - 9.8-18.2 QG GLU 125 - H GLN 364 far 0 87 0 - 10.0-19.3 Violated in 4 structures by 0.03 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.63 A increased from 3.23 A): 1 out of 11 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 3.1-3.5 2347=100, 1.8/909=84...(16) QB GLU 67 - H GLN 64 far 7 92 8 - 3.8-5.1 QB GLN 59 - H GLN 364 far 7 65 10 - 1.6-9.0 HB2 GLU 60 - H GLN 364 far 2 97 3 - 3.9-15.3 HB2 GLU 60 - H GLN 64 far 0 97 0 - 4.8-7.4 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.3-8.1 QB GLU 114 - H GLN 364 far 0 76 0 - 6.4-10.9 QB GLN 59 - H GLN 64 far 0 65 0 - 6.4-7.5 HB2 LEU 118 - H GLN 364 far 0 90 0 - 8.3-13.3 QB GLU 67 - H GLN 364 far 0 92 0 - 9.3-18.0 QG GLU 53 - H GLN 64 far 0 90 0 - 9.7-11.8 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 = 0.97: QB ALA 63 + H GLN 64 OK 97 99 100 98 1.7-2.6 1697=80, 900/180=49...(11) QB ALA 63 - H GLN 364 far 0 99 0 - 4.2-13.4 Violated in 0 structures by 0.00 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.1-2.8 3.4=98, 2339/188=31...(10) HB3 ASP 120 - HE21 GLN 364 lone 0 97 43 1 3.2-9.2 HG2 GLN 64 - HE21 GLN 364 far 0 100 0 - 7.8-18.0 Violated in 0 structures by 0.00 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.3-2.6 3.4=100 HG3 GLN 59 - HE21 GLN 364 far 4 78 5 - 4.1-10.1 HG3 GLN 64 - HE21 GLN 364 far 0 97 0 - 7.5-18.6 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 8.3-10.3 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 5 assignments used, quality = 0.93: HG3 GLU 60 + HE21 GLN 64 OK 93 93 100 100 3.0-4.4 2238=85, 1.8/2242=76...(8) HG3 GLU 60 - HE21 GLN 364 far 5 93 5 - 3.2-16.6 HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 6.1-7.8 HB2 PRO 58 - HE21 GLN 364 far 0 71 0 - 6.3-9.4 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 8.3-10.9 Violated in 4 structures by 0.05 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.56 A increased from 4.05 A): 2 out of 11 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.2-4.5 4.6=96, 2335/3.4=84...(14) HB2 GLU 60 + HE21 GLN 64 OK 92 97 95 100 1.5-6.1 1.8/916=79, 3.0/2242=72...(9) QB GLN 59 - HE21 GLN 364 far 7 65 10 - 3.2-9.3 HB2 GLU 60 - HE21 GLN 364 far 5 97 5 - 1.0-14.7 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 6.0-8.0 QG GLU 53 - HE21 GLN 64 far 0 90 0 - 6.6-8.4 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.6-7.9 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 7.3-10.5 HB2 LEU 118 - HE21 GLN 364 far 0 90 0 - 7.3-13.7 QG GLU 53 - HE21 GLN 364 far 0 90 0 - 7.4-15.7 QB GLU 114 - HE21 GLN 364 far 0 76 0 - 8.1-12.9 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 5 assignments used, quality = 0.99: HB3 GLU 60 + HE21 GLN 64 OK 99 100 100 99 1.9-4.8 3.0/2242=72, 3.0/914=72...(8) HB3 GLU 60 - HE21 GLN 364 far 10 100 10 - 2.6-15.3 QB GLU 54 - HE21 GLN 364 far 0 97 0 - 8.6-13.7 HB2 PRO 109 - HE21 GLN 364 far 0 90 0 - 9.7-13.9 HB2 GLU 113 - HE21 GLN 364 far 0 97 0 - 9.8-13.4 Violated in 1 structures by 0.01 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 63 + HE21 GLN 64 OK 98 100 100 98 3.7-4.5 911/188=66, 926/1.7=62...(6) QB ALA 117 + HE21 GLN 364 OK 24 65 90 41 1.9-9.4 926/1.7=16, 3901/3.5=16...(4) QB ALA 63 - HE21 GLN 364 far 2 100 3 - 5.3-14.3 HG12 ILE 100 - HE21 GLN 364 far 0 63 0 - 9.1-12.9 HB2 LEU 96 - HE21 GLN 364 far 0 100 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 3 assignments used, quality = 0.00: HB3 LEU 118 - HE21 GLN 364 far 0 68 0 - 7.5-12.1 QB ALA 55 - HE21 GLN 364 far 0 99 0 - 8.1-14.9 QB ALA 55 - HE21 GLN 64 far 0 99 0 - 9.0-11.0 Violated in 20 structures by 2.76 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 5.07 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.90: QG2 THR 56 + HE21 GLN 64 OK 90 100 90 99 4.2-5.9 1765/914=74, 1770/1.7=71...(5) QG2 THR 56 - HE21 GLN 364 far 10 100 10 - 4.6-12.5 HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 8.3-11.1 Violated in 2 structures by 0.08 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.50 A increased from 5.08 A): 1 out of 1 assignment used, quality = 0.54: QD1 LEU 68 + HE21 GLN 64 OK 54 73 75 98 5.4-6.4 929/1.7=81, 2497/3.4=57...(5) Violated in 18 structures by 0.44 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 3.4-3.7 3.4=100 HB3 ASP 120 - HE22 GLN 364 lone 1 97 48 1 3.0-7.9 HG2 GLN 64 - HE22 GLN 364 far 0 100 0 - 9.2-19.2 Violated in 2 structures by 0.00 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 3.5-3.7 3.4=100 HG3 GLN 59 - HE22 GLN 364 far 2 78 3 - 3.9-11.6 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 8.1-11.8 HG3 GLN 64 - HE22 GLN 364 far 0 97 0 - 8.9-20.1 HG2 GLU 113 - HE22 GLN 364 far 0 99 0 - 9.9-13.6 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 5 assignments used, quality = 0.79: HG3 GLU 60 + HE22 GLN 64 OK 79 81 98 100 3.5-5.3 914/1.7=92, ~2242=72...(8) HG3 GLU 60 - HE22 GLN 364 far 4 81 5 - 4.1-17.9 HB2 PRO 58 - HE22 GLN 364 far 0 87 0 - 5.9-10.7 HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 6.4-8.0 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 9.1-12.4 Violated in 3 structures by 0.08 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.62 A increased from 4.35 A): 2 out of 11 assignments used, quality = 0.94: HB3 GLN 64 + HE22 GLN 64 OK 92 100 93 100 4.3-5.3 4.6=100 HB2 GLU 60 + HE22 GLN 64 OK 24 97 25 100 2.0-7.2 3.0/923=61, ~916=60...(8) QB GLN 59 - HE22 GLN 364 far 7 65 10 - 3.6-10.5 HB2 GLU 60 - HE22 GLN 364 far 5 97 5 - 1.9-15.9 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.0-9.3 QG GLU 53 - HE22 GLN 64 far 0 90 0 - 6.3-7.9 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.7-8.4 HB2 LEU 118 - HE22 GLN 364 far 0 90 0 - 6.9-12.7 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 7.2-10.5 QG GLU 53 - HE22 GLN 364 far 0 90 0 - 7.4-16.5 QB GLU 114 - HE22 GLN 364 far 0 76 0 - 7.8-13.3 Violated in 0 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 5.50 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.76: HB3 GLU 60 + HE22 GLN 64 OK 76 76 100 100 2.3-5.9 3.0/923=81, ~2242=70...(8) HB3 GLU 60 - HE22 GLN 364 far 8 76 10 - 3.6-16.6 QB GLU 54 - HE22 GLN 364 far 0 97 0 - 7.3-14.2 HG LEU 68 - HE22 GLN 64 far 0 96 0 - 7.7-9.5 HB2 GLU 113 - HE22 GLN 364 far 0 97 0 - 9.3-14.6 Violated in 5 structures by 0.05 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 2 out of 6 assignments used, quality = 0.95: QB ALA 63 + HE22 GLN 64 OK 93 100 95 98 3.4-5.7 917/1.7=65, 2326/3.4=63...(6) QB ALA 117 + HE22 GLN 364 OK 24 65 90 41 2.5-8.9 917/1.7=16, 3901/3.5=16...(4) QB ALA 63 - HE22 GLN 364 far 0 100 0 - 6.7-15.7 HG12 ILE 100 - HE22 GLN 364 far 0 63 0 - 8.0-13.5 HB2 LEU 96 - HE22 GLN 364 far 0 100 0 - 9.0-13.5 HB3 LEU 122 - HE22 GLN 364 far 0 83 0 - 9.7-13.4 Violated in 2 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: HB3 LEU 118 - HE22 GLN 364 far 0 83 0 - 7.3-11.3 QB ALA 55 - HE22 GLN 364 far 0 95 0 - 7.4-15.6 QB ALA 55 - HE22 GLN 64 far 0 95 0 - 9.1-10.9 Violated in 20 structures by 2.65 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 5.50 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.92: QG2 THR 56 + HE22 GLN 64 OK 92 100 93 100 4.6-6.1 1770=99, 919/1.7=91...(5) QG2 THR 56 - HE22 GLN 364 far 10 100 10 - 4.2-13.6 HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 9.5-11.7 Violated in 3 structures by 0.08 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.50 A increased from 5.27 A): 1 out of 1 assignment used, quality = 0.66: QD1 LEU 68 + HE22 GLN 64 OK 66 89 75 99 5.2-6.2 920/1.7=81, 2497/3.4=68...(5) Violated in 16 structures by 0.39 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.66 A increased from 3.44 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.3-3.6 2384=77, 1.8/933=72...(15) QB ARG 70 - H LEU 65 far 0 68 0 - 7.6-8.5 QB ARG 46 - H LEU 65 far 0 63 0 - 8.6-9.6 HB2 LEU 93 - H LEU 65 far 0 78 0 - 9.5-11.7 HG LEU 118 - H LEU 365 far 0 87 0 - 9.6-13.3 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 4 assignments used, quality = 0.94: HB2 GLN 64 + H LEU 65 OK 94 97 98 98 2.2-4.2 2344=67, 1.8/2348=55...(6) HB VAL 88 - H LEU 65 far 0 57 0 - 4.3-7.3 HG3 GLU 114 - H LEU 365 far 0 76 0 - 8.8-13.1 HB2 LEU 89 - H LEU 65 far 0 65 0 - 9.5-10.9 Violated in 3 structures by 0.06 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.30 A increased from 3.62 A): 1 out of 8 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 2.5-4.3 4.3=100 HB2 LEU 68 - H LEU 65 poor 15 85 33 55 4.4-6.6 ~2485=30, ~2378=30, 301/96=8 QB GLU 67 - H LEU 65 poor 15 78 28 68 4.4-5.3 2.5/2478=40, 2466/3.6=29...(4) HB2 GLU 60 - H LEU 365 far 0 87 0 - 5.9-15.6 HB2 GLU 60 - H LEU 65 far 0 87 0 - 6.7-9.4 QB GLU 114 - H LEU 365 far 0 57 0 - 7.5-12.1 QB GLU 85 - H LEU 65 far 0 81 0 - 9.3-10.4 QB GLN 71 - H LEU 65 far 0 100 0 - 9.5-10.4 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 2.4-3.6 2382=80, 1.8/930=75...(17) HB3 LEU 89 - H LEU 65 far 0 87 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.36 A increased from 4.10 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 63 + H LEU 65 OK 99 100 100 99 4.1-4.5 911/201=76, 3.0/202=60...(10) QB ALA 117 - H LEU 365 poor 16 65 65 36 4.3-9.3 2062/3.6=13, 1697/181=13...(4) QB ALA 63 - H LEU 365 far 0 100 0 - 5.3-12.9 Violated in 1 structures by 0.01 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.94 A increased from 3.51 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.5-4.0 2393=74, 2.1/936=73...(17) QD2 LEU 68 - H LEU 65 far 0 99 0 - 5.9-6.6 QD2 LEU 87 - H LEU 65 far 0 73 0 - 7.0-7.8 QG2 VAL 119 - H LEU 365 far 0 99 0 - 8.2-10.2 Violated in 3 structures by 0.01 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 1.5-3.5 2400=80, 2.1/937=67...(16) QD1 LEU 87 - H LEU 65 far 0 85 0 - 5.1-5.5 QD2 LEU 89 - H LEU 65 far 0 81 0 - 7.7-10.0 QD1 LEU 84 - H LEU 65 far 0 85 0 - 7.8-8.7 QD1 LEU 65 - H LEU 365 far 0 100 0 - 9.0-11.8 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 1 assignment used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 1.5-3.4 2408=80, 2.1/936=74...(15) 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 4.3-5.5 2315=90, 2261/936=82...(8) QD2 LEU 62 - H LEU 365 far 0 99 0 - 6.0-8.9 QD1 LEU 73 - H LEU 65 far 0 100 0 - 7.5-8.7 Violated in 2 structures by 0.01 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 3.0-4.0 2340=82, 1.8/2352=82...(9) HB3 ASP 120 - H LEU 365 far 0 98 0 - 7.3-10.7 HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.4-9.8 HA ARG 44 - H LEU 65 far 0 76 0 - 9.0-9.8 HG2 GLN 64 - H LEU 365 far 0 90 0 - 9.7-17.1 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 4 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 2.8-4.8 3.3/941=91, 2.5/942=85...(13) HB3 PHE 92 - H ARG 66 far 4 83 5 - 5.1-6.9 HD2 ARG 66 - H ARG 366 far 0 87 0 - 5.9-16.7 HE2 LYS 80 - H ARG 66 far 0 97 0 - 8.4-12.8 Violated in 0 structures by 0.00 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 96 2.0-2.3 3.4=66, 952/209=36...(15) QB ALA 61 - H ARG 66 far 0 76 0 - 5.5-6.1 QB ARG 66 - H ARG 366 far 0 98 0 - 6.8-12.9 HB2 LYS 80 - H ARG 66 far 0 100 0 - 7.9-10.7 QB ALA 61 - H ARG 366 far 0 76 0 - 9.0-12.2 HG LEU 96 - H ARG 66 far 0 100 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 4.06 A increased from 3.60 A): 1 out of 5 assignments used, quality = 0.99: QG ARG 66 + H ARG 66 OK 99 99 100 100 2.5-4.0 2.1/941=94, 2443=78...(14) QG ARG 66 - H ARG 366 far 0 99 0 - 6.6-13.2 QB ALA 95 - H ARG 66 far 0 60 0 - 6.8-8.1 QB ALA 43 - H ARG 66 far 0 68 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 65 + H ARG 66 OK 99 100 100 99 2.1-4.0 4.7=59, 2364/945=43...(13) HB3 LEU 89 - H ARG 66 far 0 87 0 - 8.0-10.0 Violated in 2 structures by 0.01 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 4.10 A increased from 3.86 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + H ARG 66 OK 100 100 100 100 2.5-4.2 3162=96, 8234/3.0=80...(15) QG1 VAL 119 - H ARG 366 far 0 87 0 - 9.0-11.0 QG2 VAL 88 - H ARG 366 far 0 100 0 - 9.9-12.3 Violated in 3 structures by 0.02 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 4.12 A increased from 3.88 A): 1 out of 7 assignments used, quality = 0.98: QG1 VAL 88 + H ARG 66 OK 98 98 100 100 2.4-4.1 2767=92, 2.1/944=72...(19) QD2 LEU 86 - H ARG 66 far 0 68 0 - 7.9-9.5 QG1 VAL 88 - H ARG 366 far 0 98 0 - 8.1-10.4 QD2 LEU 118 - H ARG 366 far 0 100 0 - 8.2-11.3 QD1 LEU 93 - H ARG 66 far 0 85 0 - 8.6-12.5 QD1 LEU 118 - H ARG 366 far 0 90 0 - 10.0-12.1 Violated in 3 structures by 0.03 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 99 100 100 100 2.7-4.0 3.2/943=63, 2.1/947=54...(15) QD1 LEU 87 + H ARG 66 OK 67 85 90 87 4.3-4.8 2431/3.0=40, ~8226=25...(8) QD1 LEU 84 - H ARG 66 far 0 85 0 - 6.1-7.0 QD2 LEU 89 - H ARG 66 far 0 81 0 - 7.9-9.9 QD1 LEU 65 - H ARG 366 far 0 100 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.96 A increased from 4.67 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 3.7-4.7 793/3.6=83, 3.2/943=82...(9) Violated in 0 structures by 0.00 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.93: QD2 LEU 62 + H ARG 66 OK 93 93 100 100 3.1-4.8 8196/2767=79...(13) QD2 LEU 62 - H ARG 366 far 5 93 5 - 4.7-8.5 QD1 LEU 73 - H ARG 66 far 0 98 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 5.50 A increased from 4.71 A): 1 out of 5 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 3.0-5.5 3.3/952=96, 2436=89...(14) HA CYS 69 - H GLU 67 far 0 97 0 - 6.1-6.6 HD2 ARG 66 - H GLU 367 far 0 89 0 - 6.5-19.0 HE2 LYS 80 - H GLU 67 far 0 71 0 - 8.2-12.7 HB2 PHE 92 - H GLU 67 far 0 100 0 - 9.3-10.6 Violated in 2 structures by 0.01 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.90 A increased from 3.67 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 2.5-3.9 2472=89, 2.5/951=85...(8) HG2 GLU 114 - H GLU 367 far 0 92 0 - 8.5-10.1 HB2 PRO 58 - H GLU 367 far 0 87 0 - 9.7-14.2 Violated in 1 structures by 0.01 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 11 assignments used, quality = 0.94: QB GLU 67 + H GLU 67 OK 94 100 100 94 2.1-2.4 2479=76, 2.5/950=35...(8) QB GLN 59 - H GLU 367 far 0 95 0 - 3.7-11.9 HB3 GLN 64 - H GLU 67 far 0 87 0 - 5.2-5.7 QB GLU 114 - H GLU 367 far 0 98 0 - 5.9-8.5 HB2 PRO 112 - H GLU 367 far 0 71 0 - 6.5-11.3 HB2 PRO 112 - H GLU 67 far 0 71 0 - 7.1-9.5 QB GLN 71 - H GLU 67 far 0 87 0 - 7.2-8.1 HB2 GLU 60 - H GLU 367 far 0 100 0 - 8.4-18.4 QB GLU 85 - H GLU 67 far 0 100 0 - 8.9-10.3 HB2 GLU 60 - H GLU 67 far 0 100 0 - 9.4-11.7 QB GLN 59 - H GLU 67 far 0 95 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.33 A): 1 out of 5 assignments used, quality = 0.93: QB ARG 66 + H GLU 67 OK 93 98 100 94 2.6-3.5 2437=59, 941/209=52...(13) QB ALA 61 - H GLU 67 far 0 76 0 - 6.9-7.6 QB ARG 66 - H GLU 367 far 0 98 0 - 7.4-15.0 HB2 LYS 80 - H GLU 67 far 0 100 0 - 8.0-10.1 QB ALA 61 - H GLU 367 far 0 76 0 - 9.1-13.8 Violated in 2 structures by 0.02 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.62 A increased from 4.11 A): 2 out of 6 assignments used, quality = 0.97: QG ARG 66 + H GLU 67 OK 92 92 100 100 2.3-4.6 2.1/952=97, 4.8=88...(14) QB ALA 63 + H GLU 67 OK 61 65 100 93 3.9-5.0 2456/950=47, 2.1/214=43...(6) QB ALA 63 - H GLU 367 far 0 65 0 - 6.4-14.9 QG ARG 66 - H GLU 367 far 0 92 0 - 7.3-15.0 QG ARG 74 - H GLU 67 far 0 97 0 - 9.5-11.0 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 2 assignments used, quality = 0.95: HB3 LEU 65 + H GLU 67 OK 95 98 98 99 4.5-5.5 943/209=82, 2381=42...(10) Violated in 2 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 - 8.2-11.4 Violated in 20 structures by 3.90 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.20: QD2 LEU 68 + H GLU 67 OK 20 92 23 98 4.8-6.1 2534/217=57, 2.1/2527=53...(8) HG LEU 65 - H GLU 67 far 7 99 8 - 5.1-6.7 QD2 LEU 87 - H GLU 67 far 0 89 0 - 6.4-7.1 QG2 VAL 119 - H GLU 367 far 0 100 0 - 8.8-11.4 Violated in 20 structures by 1.08 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + H GLU 67 OK 99 100 100 99 4.5-5.9 3.2/954=73, 946/209=51...(12) QD1 LEU 87 + H GLU 67 OK 81 85 100 96 5.0-5.7 2431/3.5=53, ~8226=40...(12) QD1 LEU 84 - H GLU 67 far 11 85 13 - 5.8-6.9 QD1 LEU 65 - H GLU 367 far 0 100 0 - 8.6-13.1 QD2 LEU 89 - H GLU 367 far 0 81 0 - 9.4-11.2 QD2 LEU 89 - H GLU 67 far 0 81 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.91: H CYS 69 + H LEU 68 OK 91 100 100 91 2.5-2.7 4.4=44, 987/3.8=37...(7) H GLU 60 - H ALA 416 far 0 62 0 - 5.8-12.4 H GLU 60 - H LEU 368 far 0 93 0 - 6.9-16.8 H GLU 60 - H ALA 116 far 0 62 0 - 7.6-10.5 H CYS 69 - H ALA 416 far 0 71 0 - 9.5-12.3 H GLN 105 - H ALA 116 far 0 61 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 13 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 far 5 69 8 - 4.4-10.0 HA ALA 117 - H ALA 116 far 0 42 0 - 5.0-5.3 HA ALA 117 - H LEU 368 far 0 68 0 - 5.7-10.0 HA LEU 118 - H ALA 116 far 0 48 0 - 6.4-7.3 HA GLU 67 - H ALA 416 far 0 72 0 - 6.8-10.4 HA GLU 60 - H LEU 368 far 0 99 0 - 8.1-18.3 HA GLU 60 - H ALA 116 far 0 69 0 - 9.2-12.1 HA2 GLY 57 - H LEU 368 far 0 99 0 - 9.3-16.9 HA GLU 60 - H LEU 68 far 0 99 0 - 9.6-10.7 HA2 GLY 57 - H ALA 416 far 0 70 0 - 9.6-15.9 HA LEU 118 - H LEU 368 far 0 76 0 - 9.9-12.5 HA2 GLY 57 - H ALA 116 far 0 70 0 - 9.9-11.1 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 12 assignments used, quality = 0.98: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.7-2.8 2.9=100 HA GLU 114 + H ALA 116 OK 64 69 98 95 3.6-4.2 3874=58, 3.6/565=53...(8) HA ALA 63 - H ALA 416 lone 4 49 48 17 3.9-7.5 2.1/1693=15, 577/533=3 HA ALA 63 - H LEU 68 far 0 78 0 - 5.6-6.5 HA GLU 114 - H LEU 368 far 0 99 0 - 6.9-8.3 HD2 PRO 58 - H ALA 116 far 0 65 0 - 8.1-9.1 HA LEU 68 - H ALA 416 far 0 65 0 - 8.4-13.5 HA GLU 85 - H ALA 116 far 0 70 0 - 9.0-10.3 HA ALA 63 - H ALA 116 far 0 49 0 - 9.2-12.9 HA ALA 63 - H LEU 368 far 0 78 0 - 9.3-19.0 HD2 PRO 58 - H LEU 368 far 0 96 0 - 9.8-16.0 HA GLU 85 - H LEU 68 far 0 99 0 - 9.9-11.1 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 5 assignments used, quality = 0.98: H GLU 67 + H LEU 68 OK 98 100 100 98 2.2-2.5 217=85, 3.3/973=54...(8) QE PHE 47 - H LEU 68 far 0 73 0 - 5.2-6.1 H GLU 67 - H ALA 416 far 0 71 0 - 6.8-8.9 HH2 TRP 72 - H LEU 68 far 0 100 0 - 8.1-10.0 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 9.8-11.6 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 3 assignments used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 2.5-4.3 162/3.0=82, 1688/982=81...(18) QE PHE 92 - H LEU 368 far 0 68 0 - 8.1-12.0 QE PHE 92 - H ALA 416 far 0 98 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 1 out of 10 assignments used, quality = 1.00: QD PHE 92 + H ALA 116 OK 100 100 100 100 3.8-4.7 1687/982=80, 2.2/964=70...(14) HE22 GLN 59 - H ALA 116 far 10 99 10 - 4.6-7.7 HE22 GLN 59 - H LEU 368 far 3 69 5 - 4.8-10.1 HE22 GLN 59 - H ALA 416 far 0 99 0 - 7.1-17.0 HE22 GLN 107 - H ALA 116 far 0 78 0 - 7.5-10.8 H PHE 50 - H LEU 68 far 0 40 0 - 8.0-9.5 H LEU 96 - H ALA 116 far 0 95 0 - 8.4-9.8 QD PHE 92 - H ALA 416 far 0 100 0 - 8.4-12.2 QD PHE 92 - H LEU 68 far 0 71 0 - 8.9-10.8 QD PHE 92 - H LEU 368 far 0 71 0 - 9.3-13.4 Violated in 1 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 99 100 100 99 3.3-3.5 3.6=85, 2.1/982=68...(9) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.8-2.9 2.9=100 HA LEU 65 - H LEU 68 poor 15 53 88 32 3.2-4.1 2485/4.8=25, 2387/4.6=9 HA GLN 59 - H ALA 116 far 0 87 0 - 4.1-7.3 HA GLN 59 - H ALA 416 far 0 87 0 - 5.4-13.6 HA LEU 89 - H ALA 116 far 0 100 0 - 5.7-6.6 HA GLN 59 - H LEU 368 far 0 56 0 - 6.3-14.0 HA ALA 116 - H LEU 368 far 0 64 0 - 7.6-12.3 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.41 A increased from 5.09 A): 2 out of 7 assignments used, quality = 0.88: HA CYS 69 + H LEU 68 OK 76 78 100 97 5.1-5.3 3.0/959=97, 2556/979=1 HB2 PHE 92 + H ALA 116 OK 49 69 78 92 5.4-6.2 2.7/965=42, 4.5/964=31...(9) HD2 ARG 66 - H LEU 68 far 15 100 15 - 5.0-7.6 HD2 ARG 66 - H ALA 416 far 0 71 0 - 6.4-9.1 HD2 ARG 66 - H LEU 368 far 0 100 0 - 8.8-21.1 HD2 ARG 66 - H ALA 116 far 0 71 0 - 8.9-15.3 HE2 LYS 80 - H LEU 68 far 0 95 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 4.44 A increased from 3.55 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 2.9-4.3 809/2.9=89, 2.1/971=88...(14) QG2 VAL 119 + H ALA 116 OK 29 65 50 90 4.4-6.7 1759/2.9=68, ~3959=31...(5) HG LEU 65 - H LEU 68 far 0 99 0 - 5.6-7.5 QD2 LEU 87 - H LEU 68 far 0 60 0 - 6.1-7.5 QD2 LEU 68 - H ALA 416 far 0 72 0 - 7.3-12.2 HG LEU 65 - H ALA 416 far 0 70 0 - 7.6-13.1 HG LEU 65 - H ALA 116 far 0 70 0 - 9.1-11.0 QG2 VAL 119 - H LEU 368 far 0 96 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 100 2.4-4.2 2514=62, 195/2.9=54...(13) QD1 LEU 68 - H ALA 416 far 0 70 0 - 7.7-10.2 Violated in 4 structures by 0.09 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 2 out of 12 assignments used, quality = 0.92: HB3 LEU 68 + H LEU 68 OK 89 90 100 99 2.0-3.5 3.8=75, 3.2/971=47...(11) QB ALA 63 + H ALA 416 OK 27 56 95 51 1.9-5.4 1696/2446=25, 1693=18...(5) QB ALA 117 - H ALA 116 poor 19 68 30 95 4.0-4.4 3.1/533=58, 1693=58...(9) QB ALA 117 - H LEU 368 far 0 98 0 - 4.8-6.8 QB ALA 63 - H LEU 68 far 0 87 0 - 5.1-6.2 HG3 ARG 70 - H LEU 68 far 0 100 0 - 6.9-7.9 QB ALA 63 - H LEU 368 far 0 87 0 - 7.9-16.2 QB ALA 63 - H ALA 116 far 0 56 0 - 8.6-11.4 HB2 ARG 44 - H LEU 68 far 0 60 0 - 8.7-11.4 HB2 LEU 96 - H ALA 116 far 0 64 0 - 9.5-10.4 HB3 LEU 68 - H ALA 416 far 0 59 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.30 A increased from 3.11 A): 1 out of 21 assignments used, quality = 0.65: QB GLU 67 + H LEU 68 OK 65 73 100 88 2.7-3.3 4.0=55, 3.3/963=44...(6) QB GLN 59 - H LEU 368 far 2 96 3 - 3.8-13.0 QB GLN 59 - H ALA 416 far 0 65 0 - 3.9-11.4 QB GLU 67 - H ALA 416 far 0 46 0 - 4.1-8.0 QB GLU 114 - H ALA 116 far 0 59 0 - 4.5-4.9 QB GLN 59 - H ALA 116 far 0 65 0 - 4.6-8.5 HB2 LEU 118 - H ALA 116 far 0 48 0 - 4.7-7.1 HB3 PRO 58 - H ALA 116 far 0 48 0 - 4.8-7.1 HB2 PRO 112 - H ALA 116 far 0 72 0 - 5.0-6.0 HG2 PRO 109 - H ALA 116 far 0 69 0 - 6.2-7.0 HB2 GLU 60 - H ALA 416 far 0 38 0 - 7.1-12.1 QB GLU 114 - H LEU 368 far 0 90 0 - 7.1-9.4 HB2 PRO 112 - H ALA 416 far 0 72 0 - 8.3-12.2 QB GLU 85 - H ALA 116 far 0 44 0 - 8.4-9.5 HB2 PRO 112 - H LEU 368 far 0 100 0 - 8.4-13.5 HB3 PRO 58 - H LEU 368 far 0 76 0 - 8.5-15.8 HB2 GLU 60 - H LEU 368 far 0 63 0 - 8.9-20.0 HB2 PRO 112 - H LEU 68 far 0 100 0 - 9.2-11.2 HB2 GLU 60 - H ALA 116 far 0 38 0 - 9.4-12.7 HB3 PRO 58 - H ALA 416 far 0 48 0 - 9.5-16.9 HB2 GLU 60 - H LEU 68 far 0 63 0 - 9.7-12.6 Violated in 3 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 10 assignments used, quality = 0.56: HG LEU 118 + H ALA 116 OK 56 64 100 88 3.8-4.3 3913/565=57, 1293/533=43...(5) HB3 GLU 113 - H ALA 116 far 3 36 8 - 5.0-6.1 HB2 LEU 65 - H LEU 68 far 0 100 0 - 5.2-6.1 HB3 GLU 113 - H LEU 368 far 0 60 0 - 5.8-7.7 HB VAL 104 - H ALA 116 far 0 56 0 - 6.5-7.5 QB ARG 46 - H LEU 68 far 0 76 0 - 6.5-8.3 HB2 LEU 93 - H ALA 116 far 0 58 0 - 7.6-9.0 HB2 LEU 65 - H ALA 416 far 0 72 0 - 8.2-11.7 HB2 LEU 65 - H ALA 116 far 0 72 0 - 8.9-11.4 HG LEU 122 - H ALA 116 far 0 64 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 4.06 A increased from 3.82 A): 1 out of 13 assignments used, quality = 0.65: HA GLU 113 + H ALA 116 OK 65 65 100 99 3.4-4.1 1623/1662=71, 2446=64...(11) HA ARG 66 - H LEU 68 far 1 44 3 - 4.5-5.2 HA GLU 113 - H LEU 368 far 0 40 0 - 5.2-9.4 HD3 PRO 112 - H ALA 116 far 0 85 0 - 6.6-7.5 HA VAL 104 - H ALA 116 far 0 63 0 - 8.1-9.2 HD3 PRO 58 - H ALA 116 far 0 97 0 - 8.1-9.0 HA ARG 48 - H LEU 68 far 0 68 0 - 8.3-9.8 QA GLY 128 - H LEU 368 far 0 64 0 - 8.3-25.9 HD3 PRO 58 - H LEU 368 far 0 67 0 - 8.3-15.1 HA2 GLY 110 - H ALA 116 far 0 99 0 - 8.6-9.2 HA ARG 66 - H ALA 416 far 0 71 0 - 8.9-10.4 HA GLU 113 - H ALA 416 far 0 65 0 - 9.3-14.2 HD3 PRO 58 - H ALA 416 far 0 97 0 - 9.9-16.9 Violated in 1 structures by 0.00 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 1 out of 21 assignments used, quality = 0.39: QB GLU 67 + H LEU 68 OK 39 46 100 85 2.7-3.3 4.0=57, 3.3/217=31...(6) QB GLN 59 - H ALA 416 far 5 96 5 - 3.9-11.4 QB GLN 59 - H LEU 368 far 2 65 3 - 3.8-13.0 QB GLU 67 - H ALA 416 far 0 73 0 - 4.1-8.0 QB GLU 114 - H ALA 116 far 0 90 0 - 4.5-4.9 QB GLN 59 - H ALA 116 far 0 96 0 - 4.6-8.5 HB2 LEU 118 - H ALA 116 far 0 76 0 - 4.7-7.1 HB3 PRO 58 - H ALA 116 far 0 76 0 - 4.8-7.1 HB2 PRO 112 - H ALA 116 far 0 100 0 - 5.0-6.0 HG2 PRO 109 - H ALA 116 far 0 99 0 - 6.2-7.0 HB2 GLU 60 - H ALA 416 far 0 63 0 - 7.1-12.1 QB GLU 114 - H LEU 368 far 0 59 0 - 7.1-9.4 HB2 PRO 112 - H ALA 416 far 0 100 0 - 8.3-12.2 QB GLU 85 - H ALA 116 far 0 71 0 - 8.4-9.5 HB2 PRO 112 - H LEU 368 far 0 72 0 - 8.4-13.5 HB3 PRO 58 - H LEU 368 far 0 48 0 - 8.5-15.8 HB2 GLU 60 - H LEU 368 far 0 38 0 - 8.9-20.0 HB2 PRO 112 - H LEU 68 far 0 72 0 - 9.2-11.2 HB2 GLU 60 - H ALA 116 far 0 63 0 - 9.4-12.7 HB3 PRO 58 - H ALA 416 far 0 76 0 - 9.5-16.9 HB2 GLU 60 - H LEU 68 far 0 38 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 5.50 A increased from 4.76 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 116 OK 100 100 100 100 4.6-5.9 2.1/978=92, 147/965=73...(17) QD2 LEU 62 - H ALA 416 far 15 100 15 - 5.7-8.2 QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.2-8.0 QD2 LEU 62 - H LEU 68 far 0 71 0 - 6.4-8.4 QD2 LEU 62 - H LEU 368 far 0 71 0 - 6.7-11.9 HB3 ARG 44 - H LEU 68 far 0 62 0 - 9.0-10.7 Violated in 2 structures by 0.02 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.72 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 3.6-5.1 2.1/977=58, 3885/2.9=55...(18) QD1 LEU 62 - H ALA 416 far 12 96 13 - 4.1-9.6 QD1 LEU 62 - H LEU 368 far 3 65 5 - 4.4-11.1 QD1 LEU 62 - H LEU 68 far 0 65 0 - 8.8-9.8 Violated in 3 structures by 0.06 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 5.49 A increased from 4.39 A): 1 out of 9 assignments used, quality = 0.90: QD2 LEU 89 + H ALA 116 OK 90 90 100 100 4.5-5.7 1680/982=95, 1287/565=88...(6) QD1 LEU 87 - H LEU 68 poor 19 62 100 30 4.8-5.7 957/4.6=24, 2556/967=5 QD1 LEU 65 - H LEU 68 far 5 72 8 - 5.5-6.6 QD1 LEU 65 - H ALA 116 far 0 100 0 - 6.3-7.3 QD1 LEU 84 - H LEU 68 far 0 62 0 - 6.4-7.3 QD1 LEU 65 - H ALA 416 far 0 100 0 - 6.8-9.3 QD2 LEU 45 - H LEU 68 far 0 46 0 - 9.5-11.9 QD1 LEU 65 - H LEU 368 far 0 72 0 - 9.9-14.8 Violated in 4 structures by 0.02 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 4.36 A increased from 3.87 A): 2 out of 9 assignments used, quality = 0.78: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 2.9-4.3 809/2.9=85, 4.8=72...(14) QG2 VAL 119 + H ALA 116 OK 36 100 40 91 4.4-6.7 1759/2.9=69, 3977/964=38...(5) HG LEU 65 - H LEU 68 far 0 72 0 - 5.6-7.5 QD2 LEU 87 - H LEU 68 far 0 51 0 - 6.1-7.5 QD2 LEU 68 - H ALA 416 far 0 97 0 - 7.3-12.2 HG LEU 65 - H ALA 416 far 0 100 0 - 7.6-13.1 HG LEU 65 - H ALA 116 far 0 100 0 - 9.1-11.0 QG2 VAL 119 - H LEU 368 far 0 71 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.3 1662=100, 1294/533=34...(15) QB ALA 116 - H LEU 368 far 0 71 0 - 4.4-8.7 HG3 GLN 91 - H LEU 68 far 0 38 0 - 7.1-8.7 QB ALA 116 - H ALA 416 far 0 100 0 - 7.7-12.4 HB2 LEU 73 - H LEU 68 far 0 70 0 - 9.2-10.7 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 7 assignments used, quality = 1.00: QB ALA 115 + H ALA 116 OK 100 100 100 100 2.7-3.1 1691=88, 3.1/565=50...(14) HG LEU 62 - H ALA 116 far 0 99 0 - 4.7-7.3 HG LEU 62 - H ALA 416 far 0 99 0 - 5.1-12.2 HG LEU 62 - H LEU 368 far 0 69 0 - 7.4-14.2 QB ALA 115 - H LEU 368 far 0 71 0 - 8.7-11.5 HG LEU 62 - H LEU 68 far 0 69 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 3 out of 13 assignments used, quality = 0.96: QB ALA 117 + H ALA 116 OK 83 100 85 98 4.0-4.4 1693=70, 3.1/533=64...(9) HB3 LEU 68 + H LEU 68 OK 68 68 100 99 2.0-3.5 3.8=90, 3.2/2514=36...(11) QB ALA 63 + H ALA 416 OK 35 71 95 51 1.9-5.4 1693=22, 1696/2446=22...(4) QB ALA 117 - H LEU 368 far 0 72 0 - 4.8-6.8 QB ALA 63 - H LEU 68 far 0 44 0 - 5.1-6.2 HG3 ARG 70 - H LEU 68 far 0 71 0 - 6.9-7.9 QB ALA 63 - H LEU 368 far 0 44 0 - 7.9-16.2 QB ALA 63 - H ALA 116 far 0 71 0 - 8.6-11.4 HB2 ARG 44 - H LEU 68 far 0 49 0 - 8.7-11.4 HB2 LEU 96 - H ALA 116 far 0 83 0 - 9.5-10.4 HB3 LYS 80 - H LEU 68 far 0 42 0 - 9.6-12.0 HB3 LEU 68 - H ALA 416 far 0 98 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.94: HB2 CYS 69 + H CYS 69 OK 94 96 100 98 2.2-2.9 2552=70, 1.8/986=67...(8) HB3 PHE 50 - H CYS 69 far 0 71 0 - 7.5-9.0 HD3 ARG 44 - H CYS 69 far 0 85 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.75 A increased from 3.53 A): 1 out of 3 assignments used, quality = 0.99: HB3 CYS 69 + H CYS 69 OK 99 99 100 99 3.5-3.6 2545=86, 1.8/984=79...(7) HG2 GLN 59 - H CYS 369 far 0 96 0 - 7.4-13.2 HG2 PRO 112 - H CYS 69 far 0 78 0 - 8.1-10.4 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 8 assignments used, quality = 0.56: HB2 LEU 68 + H CYS 69 OK 56 57 100 97 2.7-3.7 4.6=55, 1.8/2526=54...(8) QB GLU 67 - H CYS 69 far 0 97 0 - 4.6-5.2 QB GLN 71 - H CYS 69 far 0 99 0 - 5.3-6.2 HB3 GLN 64 - H CYS 69 far 0 99 0 - 5.9-7.2 QB GLN 59 - H CYS 369 far 0 76 0 - 6.1-13.5 QB GLU 114 - H CYS 369 far 0 85 0 - 8.7-11.0 QB GLU 85 - H CYS 69 far 0 97 0 - 9.0-10.1 HG3 MET 83 - H CYS 69 far 0 89 0 - 9.4-10.3 Violated in 6 structures by 0.09 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.90: HD3 ARG 70 + H ARG 70 OK 68 78 88 100 4.1-4.6 3.3/989=69, 3.0/2607=49...(13) HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.87: QB ARG 70 + H ARG 70 OK 87 89 100 98 2.1-2.3 3.4=79, 276/222=36...(13) QG PRO 75 - H ARG 70 far 0 98 0 - 6.1-7.3 HB2 GLU 113 - H ARG 370 far 0 81 0 - 7.1-9.5 QB GLU 76 - H ARG 70 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + H ARG 70 OK 100 100 100 100 3.2-4.1 8321=79, 2996/2.9=74...(13) QD1 LEU 87 + H ARG 70 OK 47 100 68 69 4.1-4.8 3117/8249=31, 209/136=19...(6) ?HB3 LEU 73 + H ARG 70 OK 30 95 55 57 3.7-4.9 277/222=17, 2573/3.4=16...(7) QD1 LEU 65 - H ARG 70 far 0 95 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.79 A increased from 4.51 A): 1 out of 2 assignments used, quality = 0.97: ?HB3 LEU 73 + H ARG 70 OK 97 100 98 99 3.7-4.9 8275/2544=79...(7) QD2 LEU 68 - H ARG 70 poor 15 73 20 - 5.0-6.5 Violated in 2 structures by 0.08 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.93 A increased from 4.64 A): 2 out of 2 assignments used, quality = 0.96: QG2 VAL 88 + H ARG 70 OK 93 100 95 97 4.4-5.6 8235/194=78...(5) ?HB3 LEU 73 + H ARG 70 OK 43 99 98 44 3.7-4.9 2554/3.6=27, 2557/2544=23 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 4.7-5.7 750/290=89, 228/291=81...(6) HD3 ARG 78 - H ARG 74 far 0 100 0 - 7.3-9.7 HB2 ASP 37 - H ARG 74 far 0 71 0 - 9.4-14.4 Violated in 1 structures by 0.01 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 3 out of 3 assignments used, quality = 0.93: HD3 PRO 75 + H ARG 74 OK 65 68 100 95 2.9-3.7 1.8/2706=55, 2704=42...(14) QD ARG 74 + H ARG 74 OK 63 98 73 89 3.5-4.5 2653/3.0=42, 1270/4.1=42...(6) HD2 ARG 70 + H ARG 74 OK 47 73 73 88 3.8-4.5 3.0/3659=36, 1.8/2605=28...(11) Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.76 A increased from 4.01 A): 2 out of 4 assignments used, quality = 0.99: QB ARG 70 + H ARG 74 OK 89 89 100 100 4.0-4.8 2.5/314=87, 2.5/3659=74...(8) QG PRO 75 + H ARG 74 OK 88 98 90 99 4.7-5.5 2.2/2704=87, 2.2/2706=87...(5) QB GLU 76 - H ARG 74 far 0 100 0 - 6.1-6.8 QB GLN 82 - H ARG 74 far 0 100 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 3 out of 7 assignments used, quality = 0.99: QE MET 83 + H ARG 74 OK 90 100 100 91 3.3-3.7 2648/3.5=34, 1782/4.9=32...(11) HG2 ARG 70 + H ARG 74 OK 65 71 98 94 3.3-4.1 3659=48, 4.1/314=38...(9) HB3 ARG 74 + H ARG 74 OK 58 63 100 93 3.7-4.0 4.1=68, 4.8/2704=29...(7) QD LYS 80 - H ARG 74 far 0 63 0 - 4.4-8.3 QB LEU 84 - H ARG 74 far 0 93 0 - 6.7-7.6 HG2 ARG 78 - H ARG 74 far 0 100 0 - 6.9-10.4 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 98 31 2.5-3.1 213/314=16, 2678/2704=14 HG3 ARG 70 - H ARG 74 far 0 90 0 - 4.9-5.7 HB3 ARG 78 - H ARG 74 far 0 90 0 - 7.6-8.7 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.2-9.9 Violated in 2 structures by 0.05 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 2.8-3.7 1.8/997=96, 4.6=79...(8) ?HB3 LEU 73 + H ARG 74 OK 85 91 100 93 2.5-3.1 752/290=40, 235/3.5=37...(10) 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 2.5-3.1 2681/2704=64...(11) QD2 LEU 68 - H ARG 74 far 0 73 0 - 7.3-9.2 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 4.5-5.0 4.9=100 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 3 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 2.5-4.5 4.9=88, 3.2/997=86...(9) ?HB3 LEU 73 + H ARG 74 OK 24 39 100 63 2.5-3.1 237/3.5=18, 1777/4.9=18...(8) HB3 ARG 44 - H ARG 74 far 0 81 0 - 7.8-9.0 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 89 97 100 92 2.5-3.1 236/3.5=31, 754/290=30...(11) QD1 LEU 84 + H ARG 74 OK 62 63 100 98 3.8-4.6 2683/2706=44...(14) HG LEU 73 + H ARG 74 OK 21 73 30 97 3.5-5.2 3.0/997=75, 2.1/1002=47...(9) QD1 LEU 87 - H ARG 74 far 0 63 0 - 6.5-7.4 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 5 assignments used, quality = 0.43: ?HB3 LEU 73 + H ARG 74 OK 43 100 100 44 2.5-3.1 8187/4.9=25...(3) QG2 VAL 77 - H ARG 74 far 0 100 0 - 5.0-6.1 QD2 LEU 86 - H ARG 74 far 0 100 0 - 6.8-8.5 QG1 VAL 77 - H ARG 74 far 0 96 0 - 7.0-8.4 QG1 VAL 88 - H ARG 74 far 0 90 0 - 9.6-10.8 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 = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.3-3.1 1.8/1011=71, 2737=69...(10) 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 10 100 10 - 4.5-5.7 QD2 LEU 86 - H GLU 76 far 0 99 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 84 - H GLU 76 far 0 99 0 - 6.0-6.7 QD1 LEU 87 - H GLU 76 far 0 99 0 - 9.9-11.1 Violated in 20 structures by 0.72 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 ARG 78 - H GLU 76 far 0 87 0 - 5.9-6.6 HG3 ARG 70 - H GLU 76 far 0 87 0 - 7.0-8.0 HB3 LYS 80 - H GLU 76 far 0 96 0 - 8.3-8.9 Violated in 20 structures by 0.93 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 3 assignments used, quality = 0.92: QB GLU 76 + H GLU 76 OK 84 85 100 99 2.1-2.8 3.4=88, 2.5/1005=42...(9) QG PRO 75 + H GLU 76 OK 48 76 80 79 3.4-4.0 2.2/310=39, 2.2/311=38...(5) QB GLN 82 - H GLU 76 far 0 97 0 - 8.3-9.9 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 2 assignments used, quality = 1.00: HG3 GLU 76 + H GLU 76 OK 100 100 100 100 2.0-4.2 1.8/1005=82, 2741=79...(9) HG2 PRO 40 - H GLU 76 far 0 78 0 - 9.3-10.9 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 4 assignments used, quality = 0.82: HB3 ARG 74 + H GLU 76 OK 68 100 100 68 2.6-3.3 4.8/310=32, 4.8/311=32 QE MET 83 + H GLU 76 OK 45 76 100 59 3.2-3.8 1643/3.6=41, 1647/306=14...(4) HG2 ARG 78 - H GLU 76 far 0 63 0 - 5.3-8.2 HG LEU 84 - H GLU 76 far 0 78 0 - 8.6-10.1 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 - 7.2-8.9 Violated in 20 structures by 4.76 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.57: HG2 GLU 76 + H VAL 77 OK 57 57 100 99 2.6-3.0 2.5/1017=72, 2779/3.9=63...(7) Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.70 A increased from 3.49 A): 1 out of 2 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 3.2-3.6 2774=86, 2.1/1737=81...(10) HB2 MET 83 - H VAL 77 far 0 83 0 - 6.7-7.5 Violated in 0 structures by 0.00 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 = 0.99: QB GLU 76 + H VAL 77 OK 99 100 100 100 3.6-3.8 4.0=92, 3.4/294=63...(5) QG PRO 75 - H VAL 77 far 0 98 0 - 5.1-5.4 QB GLN 82 - H VAL 77 far 0 100 0 - 7.0-8.8 QB ARG 70 - H VAL 77 far 0 89 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.86 A increased from 3.63 A): 2 out of 6 assignments used, quality = 0.71: HG2 ARG 78 + H VAL 77 OK 48 83 65 89 3.5-5.8 3.0/1019=43, 2829/295=41...(6) QE MET 83 + H VAL 77 OK 45 71 100 64 3.4-4.0 1025/295=32...(3) QD LYS 80 - H VAL 77 far 0 99 0 - 5.9-7.9 HG2 ARG 70 - H VAL 77 far 0 100 0 - 7.6-8.5 QB LEU 84 - H VAL 77 far 0 99 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.78 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 4.5-4.8 1026/295=86...(6) HG3 ARG 70 - H VAL 77 far 0 100 0 - 8.9-10.1 Violated in 1 structures by 0.00 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 3.6-4.3 2806/1026=72...(12) HE2 LYS 80 - H ARG 78 far 0 93 0 - 5.9-8.6 Violated in 0 structures by 0.00 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.04 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 4.6-5.1 1.8/1020=89, 4.0/1026=78...(12) Violated in 1 structures by 0.00 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 5.27 A increased from 4.69 A): 1 out of 1 assignment used, quality = 0.97: HG2 MET 83 + H ARG 78 OK 97 100 100 97 4.4-5.2 2946/4.1=72, 2780/4.1=58...(5) Violated in 0 structures by 0.00 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.91 A increased from 4.62 A): 1 out of 3 assignments used, quality = 0.96: HG2 GLU 76 + H ARG 78 OK 96 100 100 96 4.5-4.9 2737/296=57, 2779/4.3=57...(5) HG2 GLU 81 - H ARG 78 far 0 68 0 - 9.2-12.1 HG2 GLU 85 - H ARG 78 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 4.13 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 3.4-4.1 2759=100, 2.1/1738=80...(7) Violated in 1 structures by 0.00 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.47 A increased from 3.27 A): 2 out of 6 assignments used, quality = 0.87: HG2 ARG 78 + H ARG 78 OK 66 83 80 99 2.2-4.2 3.0/1026=53, 272/2.9=44...(14) QE MET 83 + H ARG 78 OK 62 71 100 88 2.9-3.6 1645/1026=29...(9) QD LYS 80 - H ARG 78 far 0 99 0 - 5.6-7.7 HG2 ARG 70 - H ARG 78 far 0 100 0 - 8.1-9.3 QB LEU 84 - H ARG 78 far 0 99 0 - 8.8-9.8 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 2.7-2.9 4.1=63, 1729/1738=43...(13) HB3 LYS 80 - H ARG 78 far 0 68 0 - 8.1-8.6 HG3 ARG 70 - H ARG 78 far 0 100 0 - 9.1-10.9 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 4 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 99 100 100 100 2.1-2.2 1738=84, 1737/295=57...(15) QG1 VAL 77 + H ARG 78 OK 21 96 23 98 3.3-4.2 2.1/1738=59, 2.1/2759=46...(10) QD2 LEU 86 - H ARG 78 far 0 100 0 - 8.1-9.8 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 1.9-2.0 1737=88, 2.1/1016=44...(18) QG1 VAL 77 + H VAL 77 OK 72 96 78 98 3.3-3.8 2.1/1737=58, 2763=46...(12) QD2 LEU 86 - H VAL 77 far 0 100 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.93 A increased from 4.64 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 1.9-4.9 1.8/1030=88, 4.0/1035=74...(11) HE2 LYS 80 - H SER 79 far 14 93 15 - 5.4-6.9 Violated in 0 structures by 0.00 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 3.6-4.3 1.8/1029=69, 4.0/1035=65...(10) 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 1 assignment used, quality = 0.51: QG GLN 82 + H SER 79 OK 51 63 100 81 2.4-3.8 2934=48, 1056/322=40...(4) Violated in 0 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 - 8.6-9.0 Violated in 20 structures by 5.27 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 - 6.5-7.5 Violated in 20 structures by 3.67 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 4.10 A increased from 3.64 A): 2 out of 7 assignments used, quality = 1.00: HG2 ARG 78 + H SER 79 OK 99 99 100 100 3.9-4.5 2830=73, 3.0/1035=69...(9) QE MET 83 + H SER 79 OK 94 97 100 98 3.3-4.3 1644/3.0=54, 1070/320=45...(10) QD LYS 80 - H SER 79 far 0 81 0 - 5.2-7.3 QB LEU 84 - H SER 79 far 0 99 0 - 7.3-8.6 HB2 LEU 86 - H SER 79 far 0 100 0 - 8.4-9.9 HG2 ARG 70 - H SER 79 far 0 87 0 - 9.1-11.1 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 4 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 98 2.2-2.6 3.0/328=60, 4.7=46...(10) HB3 LYS 80 - H SER 79 far 0 96 0 - 6.6-7.2 HG3 ARG 70 - H SER 79 far 0 87 0 - 9.9-12.5 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 5.1-5.5 2766=94, 1729/1035=84...(8) QG1 VAL 77 + H SER 79 OK 22 100 23 97 5.6-7.4 2.1/2766=78, 4.3/321=71...(6) QD2 LEU 86 - H SER 79 far 0 99 0 - 7.2-9.0 QG1 VAL 88 - H SER 79 far 0 98 0 - 9.9-12.0 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 1.9-3.9 1.8/1039=83, 2895=64...(14) HE3 LYS 80 - H LYS 380 far 0 99 0 - 9.8-16.9 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 4 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-4.0 1.8/1037=75, 285/3.0=63...(15) HD2 ARG 78 - H LYS 80 far 2 87 3 - 4.3-8.5 HD2 ARG 66 - H LYS 80 far 0 99 0 - 8.0-11.3 HE2 LYS 80 - H LYS 380 far 0 100 0 - 8.7-15.4 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 7 assignments used, quality = 0.99: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.8-4.2 2.5/1039=60, 2.5/1041=58...(13) QE MET 83 + H LYS 80 OK 83 87 98 98 3.9-4.7 1639/3.0=70, 1644/3.6=46...(7) QB LEU 84 - H LYS 80 far 0 100 0 - 5.7-6.7 HG2 ARG 78 - H LYS 80 far 0 95 0 - 6.3-8.4 HG2 ARG 70 - H LYS 80 far 0 97 0 - 6.6-9.1 QD LYS 80 - H LYS 380 far 0 93 0 - 9.0-15.5 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.9-4.4 730/3.0=82, 5.3=73...(10) Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.2-3.0 4.1=100 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.8-6.1 HG3 ARG 70 - H LYS 80 far 0 87 0 - 6.8-10.0 HB3 LYS 80 - H LYS 380 far 0 96 0 - 8.8-14.9 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-3.6 4.1=100 QB ARG 66 - H LYS 80 far 0 87 0 - 7.7-9.8 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 7 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 2.3-5.1 2.5/2896=70, 5.0/1049=63...(11) HD2 ARG 78 - H GLU 81 far 2 100 3 - 4.6-9.9 HD3 ARG 66 - H GLU 81 far 0 78 0 - 6.9-9.4 HE2 LYS 80 - H GLU 381 far 0 81 0 - 7.1-13.3 HD2 ARG 66 - H GLU 81 far 0 60 0 - 7.4-9.3 HD3 ARG 66 - H GLU 381 far 0 78 0 - 9.0-14.7 HD2 ARG 66 - H GLU 381 far 0 60 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 5.12 A increased from 4.55 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 81 OK 100 100 100 100 4.3-5.2 2861/3.6=73, 1080/337=63...(7) QD1 LEU 87 - H GLU 81 far 0 100 0 - 8.1-9.1 QD1 LEU 84 - H GLU 381 far 0 100 0 - 9.9-13.1 Violated in 1 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 3 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 4.0-4.8 3.0/1049=89, 3.0/1048=86...(7) HG3 LYS 80 - H GLU 381 far 0 99 0 - 9.6-15.1 Violated in 0 structures by 0.00 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 99 2.1-2.7 1.8/1049=80, 4.5=57...(8) HB3 LYS 80 - H GLU 381 far 0 96 0 - 6.9-12.5 HB3 ARG 78 - H GLU 81 far 0 87 0 - 7.3-7.7 HG3 ARG 70 - H GLU 81 far 0 87 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.50 A increased from 3.11 A): 1 out of 3 assignments used, quality = 0.80: HB2 LYS 80 + H GLU 81 OK 80 83 100 96 2.9-3.7 1.8/1048=66, 4.5=47...(7) HB3 GLU 113 - H GLU 381 far 0 71 0 - 7.6-10.6 HB2 LYS 80 - H GLU 381 far 0 83 0 - 7.8-13.3 Violated in 2 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 7 assignments used, quality = 0.84: HB2 GLU 81 + H GLU 81 OK 84 87 100 97 2.7-3.5 3.9=57, 1.8/2920=55...(9) QB GLN 82 - H GLU 81 far 0 100 0 - 4.0-5.0 HB2 GLU 81 - H GLU 381 far 0 87 0 - 4.0-7.8 QG PRO 75 - H GLU 81 far 0 98 0 - 5.0-6.7 QB ARG 70 - H GLU 81 far 0 89 0 - 6.9-8.1 HB2 GLU 113 - H GLU 381 far 0 81 0 - 7.8-10.9 QB GLN 82 - H GLU 381 far 0 100 0 - 7.9-11.5 Violated in 3 structures by 0.03 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.85 A increased from 3.63 A): 1 out of 5 assignments used, quality = 0.83: HG3 GLU 81 + H GLU 81 OK 83 83 100 100 1.9-3.9 3.0/1050=68, 1.8/2912=60...(8) HG3 GLU 81 - H GLU 381 far 0 83 0 - 5.8-9.0 HB2 MET 83 - H GLU 81 far 0 83 0 - 6.1-7.1 HG3 GLU 113 - H GLU 381 far 0 73 0 - 7.1-10.1 HG3 GLU 113 - H GLU 81 far 0 73 0 - 9.5-13.0 Violated in 4 structures by 0.01 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 4.38 A increased from 3.69 A): 2 out of 4 assignments used, quality = 0.99: HG2 GLU 81 + H GLU 81 OK 99 99 100 100 2.1-4.4 2912=97, 1.8/1051=89...(9) QG GLN 82 + H GLU 81 OK 46 83 73 77 3.8-5.9 4.3/335=58, 4.8/336=40 HG2 GLU 81 - H GLU 381 far 15 99 15 - 4.1-9.2 QG GLN 82 - H GLU 381 far 0 83 0 - 7.1-12.1 Violated in 0 structures by 0.00 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.3-3.5 3.6=100 HA GLU 81 - H GLN 382 far 0 96 0 - 8.2-10.8 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 3 assignments used, quality = 0.88: HE2 LYS 80 + H GLN 82 OK 88 95 100 93 4.8-5.5 2871/1060=63...(6) HE2 LYS 80 - H GLN 382 far 0 95 0 - 8.2-14.0 HD2 ARG 66 - H GLN 82 far 0 100 0 - 8.2-10.8 Violated in 1 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; 3.62 A increased from 3.22 A): 1 out of 4 assignments used, quality = 0.71: QG GLN 82 + H GLN 82 OK 71 81 100 88 2.3-3.7 4.3=60, 4.8/347=34...(4) QG GLN 82 - H GLN 382 far 0 81 0 - 7.9-14.2 HG2 GLU 113 - H GLN 382 far 0 100 0 - 8.8-11.6 HG2 GLU 113 - H GLN 82 far 0 100 0 - 9.5-12.5 Violated in 3 structures by 0.00 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 4.26 A increased from 3.41 A): 1 out of 1 assignment used, quality = 0.29: HG2 GLU 85 + H GLN 82 OK 29 85 100 34 3.8-4.2 3040=23, ~362=15 Violated in 0 structures by 0.00 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.98: HG3 GLU 81 + H GLN 82 OK 98 99 100 99 2.3-3.8 2914=77, 3.0/1062=56...(6) HB2 MET 83 - H GLN 82 far 0 99 0 - 4.9-5.7 HG3 GLU 81 - H GLN 382 far 0 99 0 - 7.4-9.9 HG3 GLU 113 - H GLN 382 far 0 100 0 - 8.9-11.1 HG3 GLU 113 - H GLN 82 far 0 100 0 - 9.6-13.2 Violated in 0 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: HB3 GLU 113 - H GLN 382 far 0 96 0 - 9.7-12.3 Violated in 20 structures by 7.98 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.74 A increased from 4.22 A): 1 out of 5 assignments used, quality = 0.85: HB3 LYS 80 + H GLN 82 OK 85 96 100 89 4.4-4.7 1048/335=73...(3) HB3 ARG 78 - H GLN 82 far 0 87 0 - 5.7-6.2 HB3 LYS 80 - H GLN 382 far 0 96 0 - 8.1-12.5 HG3 ARG 70 - H GLN 82 far 0 87 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.76: HB3 MET 83 + H GLN 82 OK 76 89 100 86 4.1-4.3 4.1/347=60, 2.9/2982=39...(4) HG2 LYS 80 - H GLN 82 far 0 71 0 - 6.0-6.7 HG2 LYS 80 - H GLN 382 far 0 71 0 - 9.7-15.1 Violated in 1 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 4 assignments used, quality = 0.57: HB3 GLU 81 + H GLN 82 OK 57 60 100 96 3.3-4.0 4.5=65, 3.0/1058=60...(4) QG PRO 75 - H GLN 82 far 0 87 0 - 5.9-7.9 HB3 GLU 81 - H GLN 382 far 0 60 0 - 6.2-9.6 QB ARG 70 - H GLN 82 far 0 97 0 - 7.7-9.1 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 4 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 3.1-4.1 3.5=100 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 7.7-10.6 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 8.4-11.0 QG2 THR 56 - HE21 GLN 391 far 0 98 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.85 A increased from 4.31 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 95 + HE21 GLN 91 OK 97 99 100 98 3.8-4.8 1719/1.7=79, 2.1/416=62...(7) QG ARG 48 + HE21 GLN 91 OK 46 100 55 83 4.0-6.2 3.4/414=65, ~1995=39 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 8.6-12.0 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 8.6-11.1 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-4.0 3.5=100 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 73 - H MET 83 far 0 71 0 - 7.4-8.8 HD2 ARG 70 - H MET 83 far 0 87 0 - 8.9-11.1 QD ARG 74 - H MET 83 far 0 92 0 - 9.4-11.5 Violated in 20 structures by 2.32 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 5.50 A increased from 4.97 A): 2 out of 4 assignments used, quality = 0.96: HD2 ARG 78 + H MET 83 OK 94 100 95 99 2.5-6.0 2806/1077=78...(5) HE2 LYS 80 + H MET 83 OK 32 93 40 86 4.2-6.5 1044/350=56, 285/2903=55 HD2 ARG 66 - H MET 83 far 0 78 0 - 8.5-11.4 HD3 ARG 66 - H MET 83 far 0 60 0 - 8.7-11.1 Violated in 1 structures by 0.00 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 = 0.97: HG2 MET 83 + H MET 83 OK 97 100 98 99 2.9-4.1 2984=67, 3.4/1070=48...(12) HB2 CYS 69 - H MET 83 far 0 100 0 - 8.2-9.6 Violated in 4 structures by 0.06 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 - 8.1-10.4 Violated in 20 structures by 6.08 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.72 A increased from 3.31 A): 1 out of 7 assignments used, quality = 0.87: QE MET 83 + H MET 83 OK 87 87 100 100 3.3-3.7 1648=77, 3.4/1068=53...(17) QB LEU 84 - H MET 83 far 3 100 3 - 4.2-5.0 HG2 ARG 78 - H MET 83 far 2 95 3 - 4.3-7.2 QD LYS 80 - H MET 83 far 0 93 0 - 5.5-7.0 HB2 LEU 86 - H MET 83 far 0 98 0 - 5.7-7.5 HG2 ARG 70 - H MET 83 far 0 97 0 - 8.1-10.2 Violated in 1 structures by 0.00 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.89: QD2 LEU 73 + H MET 83 OK 89 93 95 100 4.2-6.0 1784/3.0=82...(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 = 0.59: QD1 LEU 73 + H MET 83 OK 59 99 60 100 3.7-6.4 2.1/1072=88...(12) QD2 LEU 62 - H MET 83 far 0 96 0 - 9.5-10.8 Violated in 14 structures by 0.47 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + H MET 83 OK 99 99 100 100 3.0-3.9 3025/348=71, 3004/4.1=58...(12) QD1 LEU 87 - H MET 83 far 0 99 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 1.69 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 5.50 A increased from 4.91 A): 1 out of 2 assignments used, quality = 0.86: HB2 LEU 73 + H MET 83 OK 86 93 93 100 5.2-6.2 3.2/1072=76, 3.2/1073=68...(8) ?HB3 LEU 73 - H MET 83 far 2 91 3 - 6.0-7.1 Violated in 15 structures by 0.33 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 = 0.91: HB3 ARG 78 + H MET 83 OK 91 97 98 96 4.1-4.7 2946/1068=59...(5) HG3 ARG 70 - H MET 83 far 0 97 0 - 8.4-11.4 Violated in 2 structures by 0.02 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.93: HB2 MET 83 + H LEU 84 OK 93 95 100 99 2.2-2.7 2987=49, 1.8/2985=48...(13) HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.8-6.8 HG3 GLU 113 - H LEU 384 far 0 89 0 - 7.9-10.4 HG3 GLU 113 - H LEU 84 far 0 89 0 - 9.8-13.5 HB VAL 77 - H LEU 84 far 0 90 0 - 9.9-11.5 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 7 assignments used, quality = 0.96: QB LEU 84 + H LEU 84 OK 96 99 100 97 2.3-2.9 3013=61, 2.5/1080=41...(16) QE MET 83 - H LEU 84 far 5 97 5 - 3.3-3.8 QD LYS 80 - H LEU 84 far 0 81 0 - 4.1-6.7 HG2 ARG 78 - H LEU 84 far 0 99 0 - 6.0-9.1 HB2 LEU 86 - H LEU 84 far 0 100 0 - 6.1-7.3 HG2 ARG 70 - H LEU 84 far 0 87 0 - 6.5-8.5 Violated in 1 structures by 0.01 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.6-1.9 3025=99, 2.5/1079=72...(19) QD1 LEU 87 - H LEU 84 far 0 100 0 - 4.5-5.6 QD1 LEU 65 - H LEU 84 far 0 95 0 - 8.6-9.8 QD2 LEU 89 - H LEU 84 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 2.2-4.7 2997/1080=79...(18) ?HB3 LEU 73 + H LEU 84 OK 27 39 98 71 4.3-5.4 2969/1078=19...(7) QD2 LEU 62 - H LEU 84 far 0 96 0 - 7.9-9.2 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 2.8-4.5 3067/1080=91...(21) 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 - 4.5-5.5 HG3 GLU 81 - H GLU 85 far 0 65 0 - 5.3-6.9 HG3 GLU 81 - H GLU 385 far 0 65 0 - 8.8-11.4 Violated in 20 structures by 1.63 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 88 - H GLU 85 far 0 95 0 - 4.2-6.2 HB2 LEU 87 - H GLU 85 far 0 98 0 - 6.3-7.2 Violated in 20 structures by 2.04 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.65: HG2 GLU 85 + H GLU 85 OK 65 78 100 83 2.2-2.8 1.8/3037=40, 1390/2.9=29...(6) HG2 GLU 81 - H GLU 85 far 0 100 0 - 5.1-7.1 HG2 GLU 81 - H GLU 385 far 0 100 0 - 8.2-12.2 HG2 GLU 114 - H GLU 85 far 0 78 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 7 assignments used, quality = 0.00: QB GLN 82 - H GLU 85 far 0 100 0 - 5.0-5.6 HB2 GLU 81 - H GLU 85 far 0 97 0 - 5.3-5.9 QB ARG 70 - H GLU 85 far 0 73 0 - 6.9-8.3 QG PRO 75 - H GLU 85 far 0 90 0 - 7.3-9.4 HB2 GLU 81 - H GLU 385 far 0 97 0 - 7.4-9.7 HB2 GLU 113 - H GLU 385 far 0 93 0 - 8.2-11.1 HB2 GLU 113 - H GLU 85 far 0 93 0 - 8.8-10.6 Violated in 20 structures by 1.37 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.90: QB LEU 84 + H GLU 85 OK 90 93 100 96 2.1-2.9 3012=58, 1079/354=51...(11) QE MET 83 - H GLU 85 far 0 100 0 - 5.5-6.2 HB2 LEU 86 - H GLU 85 far 0 100 0 - 5.6-6.2 QD LYS 80 - H GLU 85 far 0 63 0 - 6.2-8.4 HG2 ARG 78 - H GLU 85 far 0 100 0 - 8.5-11.3 HG2 ARG 70 - H GLU 85 far 0 71 0 - 8.9-10.8 QD LYS 80 - H GLU 385 far 0 63 0 - 9.8-13.4 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 5 assignments used, quality = 0.92: HB3 LEU 86 + H GLU 85 OK 92 96 100 96 4.2-4.9 1096/360=85, 1108/357=64...(4) HB3 LEU 89 - H GLU 85 far 0 99 0 - 5.9-7.3 HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.4-8.2 HB3 LEU 62 - H GLU 85 far 0 96 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 88 + H GLU 85 OK 98 100 100 98 2.9-4.1 3151/2.9=81, ~3032=50...(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): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 88 + H GLU 85 OK 90 90 100 100 3.4-5.7 2.1/1089=93...(6) QD2 LEU 86 + H GLU 85 OK 89 100 90 99 4.2-6.1 3077/360=85, 3.2/1088=73...(4) QG2 VAL 77 - H GLU 85 far 0 100 0 - 9.0-10.2 QG1 VAL 88 - H GLU 385 far 0 90 0 - 10.0-11.8 Violated in 0 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 5 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.7-4.1 3024=87, 2.5/1087=87...(9) QD1 LEU 87 + H GLU 85 OK 41 100 43 96 4.3-5.4 3123/3.5=66...(5) QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.2-8.4 QD2 LEU 89 - H GLU 85 far 0 100 0 - 7.4-8.4 Violated in 0 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 far 0 99 0 - 4.6-6.9 HB2 LEU 87 - H LEU 86 far 0 100 0 - 4.8-5.1 Violated in 20 structures by 0.90 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: HB2 MET 83 - H LEU 86 far 0 95 0 - 4.7-5.2 HG3 GLU 81 - H LEU 86 far 0 95 0 - 7.0-9.1 HG3 GLU 113 - H LEU 386 far 0 89 0 - 8.7-12.1 HG3 GLU 113 - H LEU 86 far 0 89 0 - 8.7-12.2 Violated in 20 structures by 1.19 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 3 assignments used, quality = 0.00: QB GLN 82 - H LEU 86 far 0 89 0 - 5.4-6.0 QB ARG 70 - H LEU 86 far 0 100 0 - 8.2-9.5 QG PRO 75 - H LEU 86 far 0 100 0 - 8.6-10.6 Violated in 20 structures by 1.70 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.65 A increased from 2.92 A): 3 out of 6 assignments used, quality = 0.96: HB2 LEU 86 + H LEU 86 OK 87 87 100 100 3.2-3.6 4.0=78, 1.8/1096=74...(13) HG LEU 86 + H LEU 86 OK 51 76 68 100 2.1-4.4 1109/359=61, 2.1/3077=58...(18) QB LEU 84 + H LEU 86 OK 37 65 58 97 4.0-4.5 1087/360=48, 2.5/383=48...(9) HG LEU 87 - H LEU 86 far 12 68 18 - 3.6-5.8 QE MET 83 - H LEU 86 far 0 98 0 - 6.1-6.4 HG2 ARG 78 - H LEU 86 far 0 93 0 - 8.5-10.6 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 4 assignments used, quality = 0.95: HB3 LEU 86 + H LEU 86 OK 95 96 100 100 2.1-2.7 4.0=78, 1.8/3073=64...(15) HB3 LEU 89 - H LEU 86 far 0 99 0 - 4.7-6.6 HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.6-8.6 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 2.3-4.4 1106/359=73...(10) HG LEU 65 - H LEU 86 far 0 92 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 4.09 A increased from 3.63 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 2.3-3.9 3077=100, 2.1/1099=69...(15) QG1 VAL 88 - H LEU 86 far 7 90 8 - 3.8-6.4 QG2 VAL 77 - H LEU 86 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 4.20 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 3.6-4.2 3080=96, 2.1/3077=75...(14) 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 = 0.99: QD1 LEU 73 + H LEU 86 OK 99 99 100 100 3.7-5.9 2.1/1101=93, 1103/359=76...(12) QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.3-8.5 QD2 LEU 62 - H LEU 386 far 0 100 0 - 10.0-11.8 Violated in 2 structures by 0.04 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.64 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 3068/3080=72...(13) Violated in 2 structures by 0.02 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 3.6-4.5 1788=82, 3134/1106=70...(13) Violated in 1 structures by 0.00 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + H LEU 87 OK 100 100 100 100 3.5-5.2 1927=89, 3115/1104=84...(14) QD2 LEU 62 - H LEU 87 far 0 100 0 - 7.1-8.1 HB3 ARG 44 - H LEU 87 far 0 93 0 - 8.0-9.5 Violated in 2 structures by 0.03 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 2.4-3.3 3096=75, 2.1/3091=62...(13) QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.7-5.3 QD1 LEU 65 - H LEU 87 far 0 83 0 - 6.4-7.6 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.7-2.8 2.1/1109=91, 3.2/1108=58...(12) QG1 VAL 88 - H LEU 87 far 9 76 13 - 3.6-5.4 QG2 VAL 77 - H LEU 87 far 0 100 0 - 9.4-10.5 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 1.1-3.3 3091=97, 2.1/1104=74...(15) HG LEU 65 - H LEU 87 far 0 78 0 - 7.0-9.4 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 2 assignments used, quality = 0.81: QG2 VAL 88 + H LEU 87 OK 81 87 100 93 2.6-3.8 3161/364=61, 3.2/376=48...(6) Violated in 0 structures by 0.00 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 3.2-4.2 3.0/1109=77, 3083=75...(10) HB3 LEU 89 - H LEU 87 far 10 100 10 - 4.2-6.4 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.0-7.3 HB3 LEU 62 - H LEU 87 far 0 85 0 - 9.9-11.8 Violated in 1 structures by 0.01 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 1 out of 7 assignments used, quality = 0.46: HG LEU 86 + H LEU 87 OK 46 76 65 94 2.0-4.0 2.1/1105=40, 3.0/1108=34...(13) HG LEU 87 - H LEU 87 poor 17 68 25 - 1.8-3.9 HB2 LEU 86 - H LEU 87 far 0 87 0 - 4.0-4.3 QB LEU 84 - H LEU 87 far 0 65 0 - 4.3-4.8 QE MET 83 - H LEU 87 far 0 98 0 - 6.5-7.2 QB ARG 48 - H LEU 87 far 0 100 0 - 7.9-10.1 HG2 ARG 78 - H LEU 87 far 0 93 0 - 9.6-11.9 Violated in 14 structures by 0.52 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 87 + H LEU 87 OK 99 100 100 99 2.8-3.1 4.1=56, 3.2/1104=48...(13) HB VAL 88 - H LEU 87 far 0 100 0 - 4.0-5.4 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 2 assignments used, quality = 0.99: QB ALA 95 + H ALA 95 OK 99 100 100 99 2.0-2.2 3.0=92, 3232/449=23...(17) QG ARG 48 - H ALA 95 far 0 100 0 - 6.4-9.1 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 3.0-5.8 2.1/1113=94...(11) QD2 LEU 96 - H ALA 395 far 0 99 0 - 10.0-11.2 Violated in 3 structures by 0.02 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.78: QD1 LEU 96 + H ALA 95 OK 78 81 98 100 2.8-4.9 2.1/1112=54, 768/439=44...(14) Violated in 3 structures by 0.04 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.94: QB TYR 52 + H ALA 95 OK 94 100 95 100 4.1-5.8 1713/1111=89, ~246=57...(8) HB2 ASP 120 - H ALA 395 far 0 73 0 - 9.6-13.8 Violated in 1 structures by 0.03 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; 5.00 A increased from 4.45 A): 2 out of 2 assignments used, quality = 0.91: HG2 PRO 112 + H VAL 88 OK 73 78 95 98 4.7-5.6 1129/401=69...(8) HB3 CYS 69 + H VAL 88 OK 66 99 100 66 3.7-4.9 2557/1121=54, 2560/1123=26 Violated in 0 structures by 0.00 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.31 A increased from 3.12 A): 2 out of 2 assignments used, quality = 0.99: HB VAL 88 + H VAL 88 OK 97 99 100 98 2.4-3.3 2.1/1121=65, 4.0=58...(9) HB2 LEU 87 + H VAL 88 OK 51 100 53 98 3.7-4.0 1.8/1119=50, 3107=45...(12) Violated in 1 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 4.02 A increased from 3.78 A): 2 out of 6 assignments used, quality = 0.97: HG LEU 87 + H VAL 88 OK 95 96 100 100 1.8-4.0 2.1/1123=73, 2.1/3093=61...(12) HG LEU 86 + H VAL 88 OK 36 98 40 92 4.1-5.9 1109/369=57, 3075/362=38...(9) HG LEU 84 - H VAL 88 far 0 78 0 - 5.2-6.8 HG3 PRO 112 - H VAL 88 far 0 71 0 - 6.4-7.3 QE MET 83 - H VAL 88 far 0 76 0 - 7.2-7.9 QB ARG 48 - H VAL 88 far 0 93 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 4.05 A increased from 3.82 A): 1 out of 4 assignments used, quality = 0.71: HB3 LEU 87 + H VAL 88 OK 71 71 100 100 3.1-3.9 1.8/3107=69, 4.7=66...(7) HG LEU 89 - H VAL 88 far 0 89 0 - 6.2-7.4 QD LYS 80 - H VAL 88 far 0 65 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 5.40 A increased from 4.55 A): 3 out of 5 assignments used, quality = 1.00: HB3 LEU 89 + H VAL 88 OK 98 99 100 98 4.5-5.8 1131/401=89, 1146/405=69...(5) HB3 LEU 65 + H VAL 88 OK 88 97 100 91 3.6-5.3 2364/4.1=75, ~3140=44 HB3 LEU 86 + H VAL 88 OK 88 100 90 98 5.1-6.4 1108/369=82, 4.0/362=73...(5) HB3 LEU 62 - H VAL 88 far 0 71 0 - 8.2-9.8 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 2 assignments used, quality = 0.99: QG2 VAL 88 + H VAL 88 OK 99 100 100 100 1.3-2.4 3161=89, 676/2.9=54...(13) 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 4 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 2.5-3.8 2768=96, 2.1/1121=85...(14) QD2 LEU 86 + H VAL 88 OK 62 81 100 77 3.4-4.3 4.6/362=35, 3052/4.7=33...(7) QD1 LEU 93 - H VAL 88 far 0 73 0 - 7.6-10.3 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 5 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.4-2.0 3098=61, 2.1/3093=58...(18) QD1 LEU 84 - H VAL 88 far 0 100 0 - 4.7-5.4 QD1 LEU 65 - H VAL 88 far 0 95 0 - 4.7-5.9 QD2 LEU 89 - H VAL 88 far 0 100 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 1 out of 5 assignments used, quality = 0.97: QD1 LEU 73 + H VAL 88 OK 97 100 98 100 3.7-5.3 3115/1123=85...(11) QD2 LEU 62 - H VAL 88 far 15 100 15 - 5.6-6.7 HB3 ARG 44 - H VAL 88 far 0 93 0 - 8.2-9.8 QD2 LEU 62 - H VAL 388 far 0 100 0 - 9.0-10.6 Violated in 1 structures by 0.01 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.27 A increased from 4.02 A): 1 out of 4 assignments used, quality = 0.59: HG2 PRO 112 + H LEU 89 OK 59 60 100 98 3.7-4.4 2.3/470=54, 3811=46...(11) HB3 CYS 69 - H LEU 89 far 0 100 0 - 6.5-7.6 HG2 GLN 59 - H LEU 389 far 0 100 0 - 8.5-12.6 HG2 GLN 59 - H GLN 401 far 0 86 0 - 9.2-16.8 Violated in 3 structures by 0.01 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.43: HB VAL 88 + H LEU 89 OK 43 100 50 85 2.1-4.3 4.4=41, 2.1/3166=39...(5) QG GLU 99 - H GLN 101 far 0 75 0 - 4.1-5.2 HB2 LEU 87 - H LEU 89 far 0 100 0 - 5.4-6.2 QG GLU 125 - H GLN 101 far 0 68 0 - 6.3-16.0 QB GLN 107 - H GLN 101 far 0 58 0 - 8.3-9.3 Violated in 13 structures by 0.62 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.1-3.1 4.0=70, 3.2/3196=42...(15) HB3 LEU 65 - H LEU 89 far 0 97 0 - 4.7-6.1 HB3 LEU 86 - H LEU 89 far 0 100 0 - 6.0-6.5 HB3 LEU 62 - H LEU 89 far 0 71 0 - 6.4-9.5 HB3 LEU 62 - H LEU 389 far 0 71 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 4.17 A increased from 3.70 A): 1 out of 6 assignments used, quality = 0.41: QD1 LEU 87 + H LEU 89 OK 41 63 100 66 3.5-4.2 4.9/366=35, 3098/401=30...(4) QD1 LEU 65 - H LEU 89 far 14 93 15 - 4.4-5.3 QD1 LEU 84 - H LEU 89 far 0 63 0 - 6.8-7.4 HG LEU 73 - H LEU 89 far 0 73 0 - 7.6-10.4 QD1 LEU 65 - H GLN 101 far 0 77 0 - 9.0-10.7 Violated in 1 structures by 0.00 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.50 A increased from 5.10 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 89 OK 100 100 100 100 5.1-5.7 8196/4.2=90, 3177/3.0=77...(8) QD1 LEU 73 - H LEU 89 far 8 100 8 - 5.9-7.6 QD2 LEU 62 - H LEU 389 far 0 100 0 - 8.4-9.7 Violated in 1 structures by 0.01 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 7 assignments used, quality = 0.99: HB2 GLN 101 + H GLN 101 OK 96 99 100 97 2.1-3.0 1.8/1135=47, 3535=46...(15) HG3 GLN 101 + H GLN 101 OK 71 97 75 98 1.7-4.6 1.8/4109=38, 3.0/1135=36...(21) QB GLU 99 - H GLN 101 far 0 87 0 - 5.0-5.5 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.6-6.1 HB3 PRO 58 - H GLN 101 far 0 97 0 - 6.9-9.0 HB2 GLU 125 - H GLN 101 far 0 100 0 - 7.2-16.4 HG LEU 68 - H LEU 89 far 0 58 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.69 A increased from 3.11 A): 1 out of 13 assignments used, quality = 0.71: HB3 GLN 101 + H GLN 101 OK 71 71 100 100 2.9-3.6 4.1=74, 1.8/3535=60...(14) HB2 LEU 65 - H LEU 89 far 0 46 0 - 4.4-6.2 HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.8-5.8 HG LEU 93 - H GLN 101 far 0 81 0 - 5.6-7.6 HB VAL 104 - H GLN 101 far 0 97 0 - 5.8-6.6 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.9-6.4 QB ARG 123 - H GLN 101 far 0 100 0 - 7.7-9.4 HG LEU 93 - H LEU 89 far 0 64 0 - 7.7-10.4 HB2 PRO 109 - H LEU 89 far 0 75 0 - 8.9-9.8 HB2 GLU 53 - H GLN 101 far 0 100 0 - 9.1-12.5 QB GLN 82 - H LEU 89 far 0 60 0 - 9.2-9.9 QB ARG 70 - H LEU 89 far 0 87 0 - 9.3-10.8 HB3 GLU 60 - H GLN 401 far 0 60 0 - 9.9-12.3 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 10 assignments used, quality = 0.99: HB ILE 100 + H GLN 101 OK 99 100 100 99 2.3-2.5 3494=59, 235/454=53...(14) HG LEU 87 - H LEU 89 far 0 84 0 - 4.3-6.5 HG3 PRO 112 - H LEU 89 far 0 86 0 - 5.2-5.8 HG LEU 86 - H LEU 89 far 0 81 0 - 5.5-6.9 HG2 ARG 103 - H GLN 101 far 0 90 0 - 5.8-7.3 HG2 ARG 123 - H GLN 101 far 0 100 0 - 6.6-9.5 HG2 GLN 91 - H LEU 89 far 0 64 0 - 6.7-7.5 HG LEU 84 - H LEU 89 far 0 87 0 - 7.3-8.7 HB3 ARG 124 - H GLN 101 far 0 87 0 - 9.4-15.2 HB3 GLU 53 - H GLN 101 far 0 68 0 - 9.7-12.3 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 9 assignments used, quality = 0.94: HG12 ILE 100 + H GLN 101 OK 85 100 85 100 3.1-5.0 3.0/1136=66, 3493=57...(13) HB2 LEU 96 + H GLN 101 OK 62 63 100 99 2.3-2.8 3.2/1140=44...(17) QG ARG 66 - H LEU 89 far 0 68 0 - 5.8-8.4 HB3 LEU 122 - H GLN 101 far 0 100 0 - 7.3-9.6 QB ALA 63 - H LEU 389 far 0 60 0 - 7.8-10.4 QG ARG 66 - H LEU 389 far 0 68 0 - 8.6-11.2 QB ALA 63 - H LEU 89 far 0 60 0 - 9.0-10.6 QB ALA 63 - H GLN 401 far 0 76 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 4.13 A increased from 3.89 A): 1 out of 4 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 2.1-4.0 4.2=98, 2.1/1130=67...(9) QG1 VAL 119 - H GLN 101 poor 20 65 30 - 4.0-5.7 QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.42 A increased from 3.22 A): 4 out of 12 assignments used, quality = 1.00: QG2 ILE 100 + H GLN 101 OK 98 98 100 100 2.6-3.9 2.1/1136=70, 1677=62...(16) QQG VAL 104 + H GLN 101 OK 83 85 100 97 3.3-3.6 3501/2.9=41, 1211/467=33...(16) QG1 VAL 88 + H LEU 89 OK 72 74 100 98 2.0-3.6 4.2=56, 2.1/1130=52...(12) HB3 LEU 96 + H GLN 101 OK 52 60 90 97 2.6-4.1 3.2/1140=36, ~3509=28...(17) QD1 ILE 100 - H GLN 101 far 5 97 5 - 4.0-4.8 QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.5-6.3 QD2 LEU 122 - H GLN 101 far 0 76 0 - 4.6-7.9 QD2 LEU 86 - H LEU 89 far 0 87 0 - 4.7-5.3 QQG VAL 104 - H LEU 89 far 0 68 0 - 7.8-8.8 QD2 LEU 118 - H LEU 89 far 0 58 0 - 9.0-10.8 QD2 LEU 118 - H GLN 101 far 0 73 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 3.2-4.1 3358=81, 3331/2.9=77...(25) QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.40 A increased from 5.08 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 4.5-5.1 2.1/1140=94...(22) QD2 LEU 96 - H LEU 89 far 0 75 0 - 9.3-11.7 Violated in 0 structures by 0.00 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 - 9.0-12.9 HA CYS 69 - H GLU 90 far 0 68 0 - 9.4-10.5 Violated in 20 structures by 4.30 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.93: QB GLU 90 + H GLU 90 OK 93 100 100 93 2.0-2.5 3.4=85, 1157/403=36...(4) HG2 GLN 59 - H GLU 390 far 0 60 0 - 9.4-14.5 HG2 GLU 113 - H GLU 90 far 0 99 0 - 9.7-11.6 HG3 GLN 59 - H GLU 390 far 0 73 0 - 9.7-13.1 HG2 GLU 113 - H GLU 390 far 0 99 0 - 9.9-13.9 QG GLN 82 - H GLU 90 far 0 63 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.93: HB2 LEU 89 + H GLU 90 OK 93 100 100 93 2.3-3.9 1.8/1146=58, 4.6=42...(7) HG3 GLU 85 - H GLU 90 far 0 98 0 - 6.6-7.4 HG3 GLU 114 - H GLU 90 far 0 100 0 - 8.1-10.4 Violated in 1 structures by 0.02 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 4.42 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.97: HG LEU 89 + H GLU 90 OK 97 97 100 99 2.1-4.4 3.0/1144=79, 3.0/1146=71...(6) HG3 PRO 109 - H GLU 90 far 0 65 0 - 6.6-7.6 Violated in 1 structures by 0.00 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 99 2.6-4.0 1.8/1144=87, 4.6=63...(8) HB3 LEU 65 - H GLU 90 far 0 97 0 - 5.6-7.8 HB3 LEU 86 - H GLU 90 far 0 100 0 - 6.9-7.4 HB3 LEU 62 - H GLU 90 far 0 71 0 - 8.1-11.5 Violated in 6 structures by 0.01 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 65 - H GLU 90 far 0 63 0 - 5.2-6.2 QD2 LEU 93 - H GLU 90 far 0 90 0 - 6.2-8.1 HG LEU 73 - H GLU 90 far 0 97 0 - 9.0-11.1 Violated in 20 structures by 1.71 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 93 - H GLU 90 far 9 89 10 - 4.5-6.9 HG LEU 65 - H GLU 90 far 0 68 0 - 5.9-9.1 QD1 LEU 118 - H GLU 90 far 0 83 0 - 8.0-9.3 Violated in 19 structures by 1.44 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 5.50 A increased from 4.79 A): 1 out of 5 assignments used, quality = 0.97: QD PHE 92 + H GLN 91 OK 97 100 98 100 5.8-6.1 2.7/1158=89, 4.6/413=78...(6) H PHE 50 - H GLN 91 far 0 81 0 - 7.4-9.3 HE22 GLN 59 - H GLN 391 far 0 100 0 - 8.6-14.2 H LEU 96 - H GLN 91 far 0 85 0 - 9.0-9.9 HZ PHE 92 - H GLN 91 far 0 73 0 - 9.7-10.2 Violated in 20 structures by 0.43 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 2.9-3.6 85=73, 87/3.0=46...(11) H LEU 86 - H GLN 91 far 0 99 0 - 7.4-7.8 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 5 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 - 5.8-7.0 HB3 SER 111 - H GLN 91 far 0 97 0 - 9.6-10.3 HA GLN 105 - H GLN 91 far 0 98 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 - H GLN 91 far 0 93 0 - 6.8-7.3 Violated in 20 structures by 2.83 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 5.50 A increased from 4.71 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H GLN 91 OK 100 100 100 100 3.7-5.5 1171/413=77, 3217/3.4=74...(13) HG2 ARG 44 - H GLN 91 far 0 98 0 - 7.1-10.3 Violated in 4 structures by 0.02 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.31 A increased from 4.06 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + H GLN 91 OK 96 99 98 99 3.8-4.9 2401/413=58...(11) QD1 LEU 87 + H GLN 91 OK 81 99 100 82 3.6-4.4 292/85=43, 3218/3.4=20...(7) QD2 LEU 89 + H GLN 91 OK 38 98 68 58 4.3-5.2 3185/1158=41, 3200/1149=29 QD1 LEU 84 - H GLN 91 far 0 99 0 - 8.5-9.3 QD2 LEU 45 - H GLN 91 far 0 89 0 - 9.2-11.2 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 2 assignments used, quality = 0.90: HG3 GLN 91 + H GLN 91 OK 90 95 100 95 3.9-4.7 5.2=77, 295/85=51...(5) HB3 LEU 62 - H GLN 91 far 0 78 0 - 7.8-10.6 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 4 assignments used, quality = 0.00: HG LEU 89 - H GLN 91 far 0 100 0 - 4.5-6.6 QB LEU 84 - H GLN 91 far 0 65 0 - 7.4-8.2 HG3 PRO 109 - H GLN 91 far 0 83 0 - 7.4-8.6 HB2 LEU 62 - H GLN 91 far 0 73 0 - 9.2-10.6 Violated in 20 structures by 1.95 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.85: QB GLU 90 + H GLN 91 OK 85 98 100 86 2.7-2.9 4.0=64, 1143/403=45...(4) HB3 CYS 69 - H GLN 91 far 0 63 0 - 7.2-8.8 HG2 GLN 59 - H GLN 391 far 0 78 0 - 8.8-13.0 HG3 GLN 64 - H GLN 91 far 0 100 0 - 9.0-11.8 HG2 GLU 113 - H GLN 391 far 0 92 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.46 A increased from 4.20 A): 1 out of 3 assignments used, quality = 0.83: HB2 PHE 92 + H GLN 91 OK 83 95 100 88 4.2-4.5 4.0/413=64, 2.7/1149=47...(5) HD2 ARG 66 - H GLN 91 far 0 68 0 - 7.8-12.7 HA CYS 69 - H GLN 91 far 0 100 0 - 8.3-9.2 Violated in 1 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 6 assignments used, quality = 0.99: QG1 VAL 88 + H GLN 91 OK 99 100 100 99 4.2-4.7 1169/413=64, 8205/403=60...(7) QD1 LEU 93 - H GLN 91 far 9 73 13 - 4.2-6.6 QD2 LEU 86 - H GLN 91 far 0 81 0 - 5.6-6.3 QD1 LEU 118 - H GLN 91 far 0 81 0 - 8.3-9.9 QD2 LEU 118 - H GLN 91 far 0 100 0 - 9.4-11.5 QG2 ILE 100 - H GLN 91 far 0 97 0 - 9.7-12.3 Violated in 3 structures by 0.01 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 88 - H GLN 91 far 0 97 0 - 4.9-5.3 QG1 VAL 119 - H GLN 91 far 0 99 0 - 8.6-9.4 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 4 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-4.0 3.5=100 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 7.7-10.4 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 7.8-10.8 QG2 THR 56 - HE22 GLN 391 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.74 A increased from 4.46 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 95 + HE22 GLN 91 OK 98 99 100 99 3.6-4.8 1719=91, 3.0/446=60...(5) QG ARG 48 + HE22 GLN 91 OK 31 100 35 87 4.0-6.5 3.4/1995=49, ~414=44...(4) QB ALA 43 - HE22 GLN 91 far 0 97 0 - 8.6-10.9 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 9.0-11.7 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-3.5 3.5=100 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 8.5-10.1 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 10.0-12.4 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 8 assignments used, quality = 0.96: QB GLU 90 + H PHE 92 OK 96 100 100 96 4.7-5.0 1157/413=86, 1143/406=66 HG2 GLN 59 - H PHE 392 far 0 60 0 - 6.4-11.5 HG3 GLN 59 - H PHE 392 far 0 73 0 - 6.5-9.9 HG3 GLN 64 - H PHE 92 far 0 98 0 - 7.2-9.9 HG2 GLU 113 - H PHE 392 far 0 99 0 - 8.0-12.0 HG2 GLU 113 - H PHE 92 far 0 99 0 - 9.4-11.0 HG3 GLN 59 - H PHE 92 far 0 73 0 - 9.6-12.1 HG2 GLN 59 - H PHE 92 far 0 60 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.44 A increased from 5.12 A): 1 out of 2 assignments used, quality = 0.99: HB VAL 88 + H PHE 92 OK 99 100 100 99 4.3-5.3 2.1/1169=95, 3.0/3158=70 HB2 LEU 87 - H PHE 92 far 0 100 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.56 A increased from 4.29 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 61 + H PHE 92 OK 91 99 98 94 3.8-5.1 1598/1170=65...(8) HB3 PRO 112 + H PHE 92 OK 87 98 100 89 4.4-4.8 3796/1169=55...(5) HG LEU 96 - H PHE 92 far 0 71 0 - 6.9-9.9 HB3 PRO 109 - H PHE 92 far 0 95 0 - 7.6-8.9 HB3 GLU 113 - H PHE 392 far 0 85 0 - 9.0-13.3 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 2 assignments used, quality = 0.00: HG LEU 89 - H PHE 92 far 0 89 0 - 5.3-7.1 HB3 LEU 87 - H PHE 92 far 0 71 0 - 5.9-6.7 Violated in 20 structures by 1.63 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.89 A increased from 4.60 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 65 + H PHE 92 OK 90 90 100 100 3.2-5.0 3.2/1170=83, 3.2/1171=71...(9) HB3 LEU 89 - H PHE 92 far 3 100 3 - 5.5-5.9 HB3 LEU 62 - H PHE 92 far 0 85 0 - 5.7-8.5 HB3 LEU 62 - H PHE 392 far 0 85 0 - 9.1-13.0 HB3 LEU 86 - H PHE 92 far 0 100 0 - 10.0-10.6 Violated in 3 structures by 0.01 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 3.3-3.7 2769=72, 8282/1170=63...(12) QD1 LEU 93 - H PHE 92 far 9 73 13 - 3.7-6.6 QD2 LEU 86 - H PHE 92 far 0 81 0 - 7.3-7.7 QD1 LEU 118 - H PHE 92 far 0 81 0 - 7.6-9.4 QG2 ILE 100 - H PHE 92 far 0 97 0 - 8.1-11.0 QD2 LEU 118 - H PHE 92 far 0 100 0 - 8.7-10.7 HB3 LEU 96 - H PHE 92 far 0 98 0 - 9.6-11.3 Violated in 1 structures by 0.01 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 65 + H PHE 92 OK 99 99 100 100 2.0-3.1 2401=71, 2394/2.9=62...(20) QD2 LEU 89 - H PHE 92 far 2 76 3 - 3.9-5.2 QD1 LEU 87 - H PHE 92 far 0 81 0 - 4.3-5.0 QD1 LEU 84 - H PHE 92 far 0 81 0 - 8.9-9.8 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 2 assignments used, quality = 1.00: QD2 LEU 65 + H PHE 92 OK 100 100 100 100 2.4-4.4 2.1/1170=90, 3229/2.9=66...(18) HG2 ARG 44 - H PHE 92 far 0 100 0 - 9.0-12.0 Violated in 1 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 = 1.00: QD2 LEU 62 + H PHE 92 OK 100 100 100 100 4.7-5.8 2317=98, 2261/1170=87...(15) QD1 LEU 73 - H PHE 92 far 0 99 0 - 7.8-9.3 QD2 LEU 62 - H PHE 392 far 0 100 0 - 8.6-9.6 Violated in 5 structures by 0.03 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 0 100 0 - 5.9-7.3 QD2 LEU 62 - H LEU 393 far 0 100 0 - 9.5-10.4 Violated in 20 structures by 1.49 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.50 A increased from 5.10 A): 1 out of 4 assignments used, quality = 0.63: HG2 GLN 101 + H GLY 94 OK 63 73 100 86 4.3-5.9 3.5/433=52, 3503/1181=44...(5) HB VAL 88 - H GLY 94 far 0 65 0 - 8.2-9.5 HG3 GLU 60 - H GLY 94 far 0 100 0 - 9.1-11.4 HG3 GLU 60 - H GLY 394 far 0 100 0 - 9.6-15.1 Violated in 3 structures by 0.06 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 89 - H LEU 93 far 0 100 0 - 6.2-7.2 HB VAL 119 - H LEU 93 far 0 100 0 - 8.0-9.0 HB2 GLN 64 - H LEU 93 far 0 92 0 - 8.5-11.6 HG2 PRO 58 - H LEU 93 far 0 99 0 - 8.6-10.7 HG3 GLU 114 - H LEU 93 far 0 100 0 - 8.9-10.6 Violated in 20 structures by 1.40 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.84 A increased from 3.62 A): 1 out of 4 assignments used, quality = 0.88: HB2 LEU 93 + H GLY 94 OK 88 89 100 99 2.9-4.2 1.8/1178=72, 4.5=63...(9) HB3 GLN 101 - H GLY 94 far 0 100 0 - 4.9-7.2 HB2 LEU 65 - H GLY 94 far 0 100 0 - 6.4-8.1 HB VAL 104 - H GLY 94 far 0 87 0 - 8.3-9.5 Violated in 4 structures by 0.03 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.64 A increased from 4.36 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 3.9-4.4 3.0/431=88, 1725=66...(14) QG ARG 48 - H GLY 94 far 17 96 18 - 4.8-7.2 HG12 ILE 100 - H GLY 94 far 0 60 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.7-3.9 1.8/1176=78, 3283=76...(8) HB3 LEU 65 - H GLY 94 far 0 97 0 - 6.1-8.4 HB3 LEU 89 - H GLY 94 far 0 65 0 - 8.5-9.5 Violated in 1 structures by 0.00 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.96 A increased from 4.17 A): 1 out of 7 assignments used, quality = 0.89: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 3.7-5.0 2.1/1180=85, 3.2/1176=82...(10) QG1 VAL 88 - H GLY 94 far 0 97 0 - 6.5-7.1 QG2 ILE 100 - H GLY 94 far 0 87 0 - 6.5-8.9 HB3 LEU 96 - H GLY 94 far 0 100 0 - 7.1-8.3 QD1 LEU 118 - H GLY 94 far 0 93 0 - 7.1-9.4 QD2 LEU 118 - H GLY 94 far 0 100 0 - 9.1-11.1 QD2 LEU 86 - H GLY 94 far 0 63 0 - 10.0-10.8 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 2 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 4.0-4.6 3292=86, 881/3.6=76...(12) QD1 LEU 89 - H GLY 94 far 0 81 0 - 6.5-9.1 Violated in 2 structures by 0.01 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.17 A increased from 4.87 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + H GLY 94 OK 99 99 100 100 4.0-5.2 3332/3.6=87...(13) Violated in 1 structures by 0.00 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 64 - H LEU 96 far 0 99 0 - 6.4-10.6 HB3 ASP 120 - H LEU 96 far 0 95 0 - 8.8-12.3 HB3 ASP 120 - H LEU 396 far 0 95 0 - 9.4-15.6 Violated in 20 structures by 2.82 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLN 101 + H LEU 96 OK 100 100 100 100 3.1-5.0 1.8/1184=87...(12) HB2 PRO 58 + H LEU 96 OK 53 78 90 75 3.2-6.8 3324/1188=27...(9) HG3 GLU 60 - H LEU 96 far 0 89 0 - 5.8-9.3 HG3 GLU 60 - H LEU 396 far 0 89 0 - 6.1-11.3 QG GLN 105 - H LEU 96 far 0 60 0 - 7.5-9.8 HB2 PRO 58 - H LEU 396 far 0 78 0 - 9.7-14.2 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 7 assignments used, quality = 0.54: HG3 GLN 101 + H LEU 96 OK 54 76 73 98 4.0-5.9 1.8/1183=45...(12) HB2 GLN 101 - H LEU 96 poor 16 65 25 - 4.2-6.6 HB3 GLU 60 - H LEU 396 far 0 71 0 - 6.2-9.3 HB3 GLU 60 - H LEU 96 far 0 71 0 - 6.2-9.5 HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.8-7.1 QB GLU 54 - H LEU 96 far 0 96 0 - 6.9-9.8 QB GLU 99 - H LEU 96 far 0 90 0 - 8.6-9.4 Violated in 9 structures by 0.30 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.59 A increased from 3.38 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 96 + H LEU 96 OK 100 100 100 100 1.5-3.4 2.1/1188=63, 2.1/1189=62...(13) QB ALA 61 - H LEU 96 far 8 81 10 - 2.5-4.9 HB2 LEU 122 - H LEU 96 far 0 73 0 - 9.3-13.8 QB ALA 61 - H LEU 396 far 0 81 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.62: HB2 LEU 96 + H LEU 96 OK 62 63 100 100 2.8-3.1 1.8/1187=64, 4.1=61...(17) HG12 ILE 100 - H LEU 96 far 0 100 0 - 5.4-7.6 QB ALA 63 - H LEU 396 far 0 76 0 - 7.1-10.2 QB ALA 63 - H LEU 96 far 0 76 0 - 8.2-10.7 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 6 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 3.4-3.6 1.8/1186=81, 4.1=78...(15) QG2 ILE 100 - H LEU 96 far 5 100 5 - 4.2-5.7 QD1 ILE 100 - H LEU 96 far 0 73 0 - 4.7-6.5 QD1 LEU 118 - H LEU 96 far 0 63 0 - 6.4-9.4 QG1 VAL 88 - H LEU 96 far 0 100 0 - 8.3-9.2 QD2 LEU 118 - H LEU 96 far 0 97 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 1.5-3.4 2.1/1185=73, 2.1/1189=69...(23) Violated in 0 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 1.6-3.6 2.1/1185=74, 3347=71...(20) QD2 LEU 96 - H LEU 396 far 0 99 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.65: HA PRO 97 + H GLU 99 OK 65 87 100 75 4.0-4.2 3.8/3444=35, 3.8/3445=33...(4) HA HIS 51 - H GLU 99 far 0 76 0 - 8.9-10.3 Violated in 3 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 6 assignments used, quality = 0.95: QB GLU 99 + H GLU 99 OK 95 98 100 97 2.2-3.0 3.4=85, 2.1/1192=49...(5) HG3 GLN 101 - H GLU 99 far 2 90 3 - 3.8-7.7 HB3 PRO 97 - H GLU 99 far 0 100 0 - 4.0-4.1 QB GLU 54 - H GLU 99 far 0 85 0 - 4.6-9.1 HB2 GLN 101 - H GLU 99 far 0 83 0 - 4.8-5.7 HB2 GLU 125 - H GLU 99 far 0 78 0 - 5.8-17.7 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 3 assignments used, quality = 0.68: QG GLU 99 + H GLU 99 OK 68 68 100 99 1.7-3.8 2.1/1191=85, 4.3=76...(5) HG2 GLN 101 - H GLU 99 far 0 97 0 - 5.2-7.6 HB2 PRO 58 - H GLU 99 far 0 60 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 96 98 100 98 5.5-5.7 4.1/224=77, 1613/4.3=62...(4) QD1 ILE 100 + H GLU 99 OK 92 97 100 95 4.0-5.2 3488/224=76, ~3474=54...(4) HB3 LEU 96 - H GLU 99 poor 8 60 40 33 5.5-6.2 4.6/465=21, 1139/453=12 QD2 LEU 122 - H GLU 99 far 0 76 0 - 6.0-9.9 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.3-6.6 QD1 LEU 122 - H GLU 99 far 0 78 0 - 6.9-8.4 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 6 assignments used, quality = 0.97: HG2 GLN 101 + HE21 GLN 101 OK 97 100 100 98 2.1-3.5 3.5=77, 3.0/1197=35...(13) HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 5.0-8.0 QG GLN 105 - HE21 GLN 101 far 0 60 0 - 6.1-8.4 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 6.9-9.5 HG3 GLU 60 - HE21 GLN 101 far 0 89 0 - 8.0-11.0 HG3 GLU 60 - HE21 GLN 401 far 0 89 0 - 8.4-13.5 Violated in 1 structures by 0.01 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 59 - HE21 GLN 401 far 0 100 0 - 7.3-13.2 HG3 GLN 64 - HE21 GLN 101 far 0 87 0 - 8.4-12.6 QB GLU 90 - HE21 GLN 101 far 0 60 0 - 9.5-10.6 Violated in 20 structures by 3.73 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.61 A increased from 3.40 A): 2 out of 5 assignments used, quality = 0.97: HG3 GLN 101 + HE21 GLN 101 OK 97 97 100 100 2.7-3.8 3.5=100 HB2 GLN 101 + HE21 GLN 101 OK 24 99 25 98 1.8-5.3 3.0/1194=61, 1.8/1197=55...(9) HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 5.5-8.8 HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 5.8-7.2 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 7.4-9.2 Violated in 1 structures by 0.01 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 4.26 A increased from 3.79 A): 1 out of 7 assignments used, quality = 0.87: HB3 GLN 101 + HE21 GLN 101 OK 87 87 100 100 3.0-4.5 4.4=90, 3.0/1194=79...(10) HG LEU 93 - HE21 GLN 101 far 9 63 15 - 4.5-6.9 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 5.9-8.6 HB VAL 104 - HE21 GLN 101 far 0 100 0 - 6.6-8.6 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 8.1-9.5 HB2 GLU 53 - HE21 GLN 101 far 0 100 0 - 8.8-11.3 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 9.5-12.4 Violated in 1 structures by 0.01 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.93: HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 2.7-3.5 4096/1194=65...(15) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 5.2-7.9 QB ALA 63 - HE21 GLN 401 far 0 98 0 - 9.0-12.1 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 3 assignments used, quality = 0.50: HB3 LEU 93 + HE21 GLN 101 OK 50 71 100 70 3.8-5.4 3.0/1865=38, 3.2/3291=36 QB ALA 115 - HE21 GLN 101 far 0 97 0 - 6.4-8.5 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 9.2-14.4 Violated in 3 structures by 0.01 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.87 A increased from 4.33 A): 2 out of 7 assignments used, quality = 0.93: HB3 LEU 96 + HE21 GLN 101 OK 78 78 100 100 4.1-4.8 1.8/1198=91, 1208/1.7=78...(14) QQG VAL 104 + HE21 GLN 101 OK 67 68 100 99 3.9-5.2 3512/4.4=59, 3517/4.4=58...(9) QG2 ILE 100 - HE21 GLN 101 far 17 100 18 - 4.4-6.2 QD1 ILE 100 - HE21 GLN 101 far 0 87 0 - 5.6-7.3 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 6.8-9.4 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 9.0-10.8 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 1.5-3.9 3.2/1198=73, 1209/1.7=69...(20) Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 3.7-5.4 2.1/1201=85, 3.2/1198=81...(17) Violated in 1 structures by 0.01 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.75 A increased from 3.53 A): 1 out of 8 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 2.2-3.7 3.5=100 HB2 PRO 58 - HE22 GLN 101 far 9 90 10 - 4.2-9.1 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 6.3-8.8 HG2 GLU 60 - HE22 GLN 401 far 0 60 0 - 7.1-15.6 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 7.4-9.9 HG3 GLU 60 - HE22 GLN 101 far 0 76 0 - 7.5-11.4 HG3 GLU 60 - HE22 GLN 401 far 0 76 0 - 7.9-15.1 HG2 GLU 60 - HE22 GLN 101 far 0 60 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 4.18 A increased from 3.72 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 2.9-4.1 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 73 95 78 100 3.3-5.4 4.4=85, ~1197=54...(10) HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 6.4-7.7 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 7.8-11.3 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.61 A increased from 4.34 A): 1 out of 7 assignments used, quality = 0.90: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 4.0-4.6 4.4=100 HB2 LEU 93 - HE22 GLN 101 far 5 100 5 - 5.2-6.9 HB2 LEU 65 - HE22 GLN 101 far 0 96 0 - 8.6-11.7 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 9.0-12.8 HG LEU 122 - HE22 GLN 101 far 0 100 0 - 9.4-13.7 HB3 PRO 112 - HE22 GLN 101 far 0 68 0 - 9.4-12.8 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 5.22 A increased from 4.64 A): 1 out of 4 assignments used, quality = 0.81: HB2 LEU 96 + HE22 GLN 101 OK 81 81 100 100 2.6-5.2 1198/1.7=94, 1.8/1208=87...(15) HG12 ILE 100 - HE22 GLN 101 far 2 96 3 - 5.7-9.6 QB ALA 63 - HE22 GLN 401 far 0 90 0 - 7.8-13.2 QB ALA 63 - HE22 GLN 101 far 0 90 0 - 9.2-12.7 Violated in 1 structures by 0.00 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 115 - HE22 GLN 101 far 7 100 8 - 5.6-9.1 HG LEU 62 - HE22 GLN 101 far 0 99 0 - 8.4-14.5 Violated in 20 structures by 2.70 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 1 out of 6 assignments used, quality = 0.20: HB3 LEU 96 + HE22 GLN 101 OK 20 90 23 100 4.0-6.4 1.8/1206=73, ~1198=70...(15) QG2 ILE 100 - HE22 GLN 101 far 15 100 15 - 4.1-7.6 QD1 ILE 100 - HE22 GLN 101 far 0 73 0 - 5.5-8.4 QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 6.4-10.7 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 8.2-10.6 QD2 LEU 118 - HE22 GLN 101 far 0 97 0 - 8.6-12.3 Violated in 17 structures by 1.07 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 1.6-5.2 1201/1.7=89, 3503/3.5=77...(17) 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 3 assignments used, quality = 0.94: QB ALA 102 + H ALA 102 OK 94 97 100 97 2.0-2.2 1795=91, 1794/230=36...(6) HB3 LEU 118 - H ALA 102 far 0 97 0 - 8.9-11.4 QB ALA 55 - H ALA 402 far 0 76 0 - 9.3-14.7 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 5 assignments used, quality = 0.94: QQG VAL 104 + H ALA 102 OK 94 96 100 99 3.9-4.1 3517/1213=56...(11) QG2 ILE 100 - H ALA 102 far 2 90 3 - 4.8-5.7 QD1 LEU 122 - H ALA 102 far 0 92 0 - 5.1-6.5 QD2 LEU 122 - H ALA 102 far 0 90 0 - 5.3-7.3 QD1 ILE 100 - H ALA 102 far 0 100 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.50 A increased from 5.17 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + H ALA 102 OK 93 93 100 100 5.1-6.1 3331/3.6=83...(7) Violated in 6 structures by 0.08 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 1 out of 7 assignments used, quality = 0.95: HB2 GLN 101 + H ALA 102 OK 95 100 100 95 2.1-3.4 1.8/1214=52, 3533=49...(9) HG3 GLN 101 - H ALA 102 far 15 100 15 - 3.1-4.3 QB GLU 99 - H ALA 102 far 0 97 0 - 5.4-5.9 HB2 GLU 125 - H ALA 102 far 0 100 0 - 6.0-17.5 HB3 PRO 97 - H ALA 102 far 0 78 0 - 7.5-8.1 HB3 PRO 58 - H ALA 102 far 0 87 0 - 9.6-11.7 QG PRO 126 - H ALA 102 far 0 97 0 - 10.0-18.6 Violated in 3 structures by 0.01 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.86 A increased from 3.43 A): 1 out of 6 assignments used, quality = 0.97: HB3 GLN 101 + H ALA 102 OK 97 97 100 100 2.2-3.7 1.8/1213=90, 3530=75...(9) HB3 GLU 125 - H ALA 102 far 0 100 0 - 4.8-16.2 HB3 ARG 103 - H ALA 102 far 0 73 0 - 5.0-6.5 HB VAL 104 - H ALA 102 far 0 71 0 - 6.8-7.3 HB2 LEU 93 - H ALA 102 far 0 97 0 - 6.9-9.2 HG LEU 122 - H ALA 102 far 0 99 0 - 8.0-9.6 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 4 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 2.8-4.0 3605=97, 2.1/1216=89...(11) HG2 GLN 101 - H GLN 105 far 0 89 0 - 4.8-6.8 HB2 PRO 58 - H GLN 105 far 0 100 0 - 8.3-11.0 HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.6-10.4 Violated in 2 structures by 0.01 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 7 assignments used, quality = 0.94: QB GLN 105 + H GLN 105 OK 94 100 100 94 2.0-2.2 3603=66, 2.1/3605=41...(8) HB2 LEU 118 - H GLN 105 far 0 76 0 - 5.8-8.8 HG2 PRO 109 - H GLN 105 far 0 99 0 - 7.4-8.3 QG PRO 126 - H GLN 105 far 0 57 0 - 8.7-17.0 HB3 PRO 58 - H GLN 105 far 0 76 0 - 8.9-11.2 QB GLU 114 - H GLN 105 far 0 90 0 - 9.7-11.1 QB GLN 59 - H GLN 405 far 0 96 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 93 - H GLN 105 far 7 99 8 - 3.8-5.7 HB2 ARG 103 - H GLN 105 far 0 99 0 - 4.5-5.5 HB2 PRO 109 - H GLN 105 far 0 96 0 - 7.4-8.2 HB3 PRO 98 - H GLN 105 far 0 93 0 - 9.7-10.5 QB GLU 54 - H GLN 105 far 0 92 0 - 10.0-15.2 QB ARG 123 - H GLN 105 far 0 60 0 - 10.0-11.0 Violated in 20 structures by 0.94 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.02 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 102 + H GLN 105 OK 96 97 100 100 4.8-5.0 2.1/513=90, 1794/495=76...(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 5 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 99 2.0-2.3 3.7=69, 3582/637=49...(12) QD1 LEU 122 - H GLN 105 far 12 99 13 - 3.9-4.7 QG2 ILE 100 - H GLN 105 far 0 76 0 - 5.1-5.9 QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.3-6.0 QD1 ILE 100 - H GLN 105 far 0 100 0 - 7.7-8.3 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 5.0-5.4 3591/1219=97, 3359=97...(8) Violated in 1 structures by 0.00 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.90: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-2.6 2.9=100 HG2 GLN 101 - HE21 GLN 105 far 17 97 18 - 3.4-6.4 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 7.0-9.1 HB2 PRO 58 - HE21 GLN 105 far 0 98 0 - 8.7-12.6 Violated in 1 structures by 0.01 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 2 out of 7 assignments used, quality = 0.98: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.9-3.6 3.9=100 HB2 GLN 101 + HE21 GLN 105 OK 23 63 90 42 2.3-4.4 1229/1.7=23, ~1229=11...(5) HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 7.9-10.7 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 8.8-10.9 HB2 GLU 125 - HE21 GLN 105 far 0 68 0 - 9.0-20.1 QB GLN 59 - HE21 GLN 405 far 0 71 0 - 9.2-14.3 HB3 PRO 58 - HE21 GLN 105 far 0 97 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.86: QB ALA 102 + HE21 GLN 105 OK 86 87 100 99 3.5-5.2 2.1/496=84, ~497=56...(7) QB ALA 115 - HE21 GLN 105 far 0 76 0 - 6.4-9.1 Violated in 3 structures by 0.02 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.88: QD1 LEU 93 + HE21 GLN 105 OK 88 89 100 100 2.4-4.5 3599/2.9=80, 2.1/1342=65...(8) QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 5.9-8.0 QD1 LEU 118 - HE21 GLN 105 far 0 93 0 - 6.2-8.5 HB3 LEU 96 - HE21 GLN 105 far 0 100 0 - 7.1-9.9 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 8.4-10.8 Violated in 3 structures by 0.01 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.4-3.0 4.0=100 HB2 LEU 118 - H GLY 106 far 0 60 0 - 6.1-9.1 QG PRO 126 - H GLY 106 far 0 73 0 - 7.6-17.8 HG2 PRO 109 - H GLY 106 far 0 93 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 3.5-4.5 4.6=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.90: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.2-3.4 2.9=100 HG2 GLN 101 - HE22 GLN 105 far 5 97 5 - 3.4-6.7 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 6.0-10.1 HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.84 A increased from 4.30 A): 1 out of 6 assignments used, quality = 0.31: HB2 GLN 101 + HE22 GLN 105 OK 31 99 95 33 2.3-5.2 3.0/4100=13, 1222/1.7=12...(4) HG3 GLN 101 - HE22 GLN 105 poor 16 97 48 35 2.0-6.7 4100=17, ~1222=11...(5) QB GLU 99 - HE22 GLN 105 far 0 87 0 - 8.1-11.1 HB2 GLU 125 - HE22 GLN 105 far 0 100 0 - 8.8-21.5 HB3 PRO 58 - HE22 GLN 105 far 0 97 0 - 9.4-14.0 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.6-12.2 Violated in 1 structures by 0.02 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.99 A increased from 4.70 A): 1 out of 6 assignments used, quality = 0.89: QD1 LEU 93 + HE22 GLN 105 OK 89 89 100 100 3.2-4.9 1224/1.7=92, 3599/2.9=91...(7) QG2 ILE 100 - HE22 GLN 105 far 2 87 3 - 5.6-8.8 QD1 LEU 118 - HE22 GLN 105 far 0 93 0 - 6.4-9.3 HB3 LEU 96 - HE22 GLN 105 far 0 100 0 - 7.6-10.3 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 8.5-11.7 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 9.6-14.2 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 2 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 1.9-5.2 2.1/1230=85, 1342/1.7=84...(9) QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 6.8-12.6 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 2.9-3.9 2.1/1233=88, 4.5=70...(12) Violated in 0 structures by 0.00 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.71: QB GLN 107 + H GLN 107 OK 71 73 100 97 2.1-2.3 3.4=86, 2.1/1232=45...(7) QG GLU 125 - H GLN 107 far 0 85 0 - 7.8-15.3 HB2 PRO 126 - H GLN 107 far 0 97 0 - 9.7-20.5 Violated in 0 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 104 - H GLN 107 far 0 97 0 - 4.9-5.6 HB2 ARG 103 - H GLN 107 far 0 83 0 - 5.8-7.7 HB2 PRO 109 - H GLN 107 far 0 92 0 - 6.2-6.8 HG LEU 93 - H GLN 107 far 0 81 0 - 6.2-8.0 HB3 GLN 101 - H GLN 107 far 0 71 0 - 8.1-9.2 Violated in 20 structures by 1.46 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.60: QQG VAL 104 + H GLN 107 OK 60 68 100 88 3.5-3.8 2.6/528=61, 3.7/509=36...(8) QD1 LEU 122 - H GLN 107 lone 4 60 53 12 3.7-5.4 452/528=10, 1240/6.9=2 QD2 LEU 118 - H GLN 107 far 0 89 0 - 4.8-5.9 QG2 ILE 100 - H GLN 107 far 0 100 0 - 7.2-8.2 QD1 ILE 100 - H GLN 107 far 0 87 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.7-3.5 2.7=100 Violated in 0 structures by 0.00 A. Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 125 - HE21 GLN 107 far 0 68 0 - 7.2-15.4 QG GLU 99 - HE21 GLN 107 far 0 99 0 - 8.1-13.8 HB2 PRO 126 - HE21 GLN 107 far 0 87 0 - 8.7-21.8 HG3 GLU 60 - HE21 GLN 407 far 0 73 0 - 9.8-17.7 Violated in 20 structures by 5.65 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 2 out of 8 assignments used, quality = 0.62: HB VAL 104 + HE21 GLN 107 OK 51 97 55 95 2.5-5.8 3.0/489=54, 1243/1.7=47...(8) HB2 PRO 109 + HE21 GLN 107 OK 22 92 50 48 3.4-8.3 1243/1.7=22...(6) HB2 ARG 103 - HE21 GLN 107 lone 3 83 28 13 3.9-9.8 3.0/507=8, 3543/1240=4 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 6.2-9.8 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 7.9-11.7 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 8.6-12.2 HB3 GLU 60 - HE21 GLN 407 far 0 60 0 - 9.0-17.6 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 9.2-21.2 Violated in 13 structures by 0.13 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 99 1.8-4.7 3586/489=50, 3.0/507=47...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.9-10.6 Violated in 0 structures by 0.00 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 4.48 A increased from 3.77 A): 2 out of 6 assignments used, quality = 0.88: QQG VAL 104 + HE21 GLN 107 OK 68 68 100 99 3.0-4.6 2.6/489=66, 1.9/1238=55...(13) QD2 LEU 118 + HE21 GLN 107 OK 64 89 73 100 1.7-5.9 3934/2.7=64, 3933/4.0=57...(18) QD1 LEU 122 - HE21 GLN 107 poor 13 60 88 24 1.8-5.1 452/489=12, 456/1238=7...(4) QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 5.4-8.5 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 7.2-11.3 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 9.1-12.6 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 - 6.7-15.7 QG GLU 99 - HE22 GLN 107 far 0 99 0 - 8.8-14.5 HB2 PRO 126 - HE22 GLN 107 far 0 87 0 - 9.1-22.0 HG3 GLU 60 - HE22 GLN 407 far 0 73 0 - 9.3-17.1 Violated in 20 structures by 5.27 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 2.7-3.5 2.7=100 HG3 GLN 64 - HE22 GLN 407 far 0 60 0 - 8.7-14.5 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.55 A): 2 out of 8 assignments used, quality = 0.62: HB VAL 104 + HE22 GLN 107 OK 50 97 53 98 2.9-6.4 1238/1.7=58, 3.0/488=48...(10) HB2 PRO 109 + HE22 GLN 107 OK 23 92 43 60 3.8-7.4 3689/3914=29...(5) HB2 ARG 103 - HE22 GLN 107 far 12 83 15 - 4.5-10.6 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 7.2-11.4 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 7.3-11.6 HB3 GLU 60 - HE22 GLN 407 far 0 60 0 - 7.9-16.8 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 8.9-12.8 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 9.9-21.3 Violated in 4 structures by 0.03 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 = 0.86: QD2 LEU 118 + HE22 GLN 107 OK 62 97 65 99 1.7-5.1 3934/2.7=60, 3933/4.0=53...(13) QD1 LEU 118 + HE22 GLN 107 OK 62 63 100 98 2.5-4.2 2.1/3914=47, 3936/2.7=45...(14) QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 4.9-9.1 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 7.1-11.5 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.94: QG GLN 107 + H ARG 108 OK 94 95 100 100 4.2-4.6 4.9=97, 1424/3.6=76...(7) QG GLN 105 - H ARG 108 poor 16 71 23 - 5.0-6.0 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 4 assignments used, quality = 0.83: HG2 PRO 109 + H ARG 108 OK 83 83 100 100 4.9-5.3 2.3/501=98, 2.3/3709=88...(4) HB2 LEU 118 - H ARG 108 poor 18 100 35 52 5.2-6.8 3.2/1251=32, 3.2/1251=28 QB GLU 114 - H ARG 108 far 0 96 0 - 6.7-8.3 QG GLU 90 - H ARG 108 far 0 93 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 118 - H ARG 108 far 0 93 0 - 6.1-7.3 HB2 LEU 93 - H ARG 108 far 0 97 0 - 6.7-9.1 HG LEU 122 - H ARG 108 far 0 93 0 - 7.5-10.0 HB3 ARG 103 - H ARG 108 far 0 100 0 - 7.8-8.9 Violated in 20 structures by 2.04 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 3.0-3.8 3.9=100 HG3 PRO 109 - H ARG 108 poor 17 63 28 - 4.5-4.9 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 - 8.6-10.8 Violated in 20 structures by 5.55 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 3 out of 4 assignments used, quality = 0.98: QD2 LEU 118 + H ARG 108 OK 85 100 88 97 3.9-5.6 3933/4.0=72, 3939/501=59...(8) QD1 LEU 118 + H ARG 108 OK 76 81 100 95 3.1-4.4 3935/4.0=60, 3940/501=51...(8) QD1 LEU 93 + H ARG 108 OK 49 73 95 70 4.4-5.4 3279/500=42, 3275/4.8=38 QG2 ILE 100 - H ARG 108 far 0 97 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.94: HG2 GLU 114 + H GLY 110 OK 94 95 100 100 3.3-4.9 1.8/1253=90, 3868/537=67...(9) QG GLN 105 - H GLY 110 far 0 76 0 - 7.3-8.8 HG2 GLU 85 - H GLY 110 far 0 95 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.24: HG3 GLU 114 + H GLY 110 OK 24 60 43 95 4.1-6.6 1.8/1252=67, 3863/537=37...(7) HB2 LEU 89 - H GLY 110 far 2 71 3 - 4.4-6.2 HG3 GLU 85 - H GLY 110 far 0 87 0 - 8.1-10.0 HG3 GLU 113 - H GLY 110 far 0 89 0 - 8.8-11.3 Violated in 20 structures by 1.15 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 1 out of 9 assignments used, quality = 0.94: HG2 PRO 109 + H GLY 110 OK 94 99 100 94 1.7-2.2 2.3/1255=59, 1.8/1256=47...(9) QB GLU 114 - H GLY 110 far 5 100 5 - 4.2-5.6 QG GLU 90 - H GLY 110 far 0 63 0 - 5.2-6.9 QB GLU 85 - H GLY 110 far 0 97 0 - 6.9-8.9 HB2 LEU 118 - H GLY 110 far 0 98 0 - 7.0-8.3 QB GLN 105 - H GLY 110 far 0 89 0 - 8.4-9.5 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.7-9.4 QB GLU 67 - H GLY 410 far 0 97 0 - 9.3-11.0 QB GLN 59 - H GLY 410 far 0 100 0 - 9.7-14.8 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 6 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 2.1-3.2 4.3=82, 2.3/1254=75...(12) HG LEU 118 - H GLY 110 far 0 81 0 - 5.7-7.4 HB2 LEU 93 - H GLY 110 far 0 89 0 - 6.3-8.2 HB3 PRO 112 - H GLY 110 far 0 100 0 - 7.9-8.7 HB3 GLU 113 - H GLY 110 far 0 100 0 - 9.0-10.3 QB ALA 61 - H GLY 110 far 0 83 0 - 9.5-11.2 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 3 assignments used, quality = 0.81: HG3 PRO 109 + H GLY 110 OK 81 81 100 100 3.3-3.7 1.8/1254=97, 2.3/1255=87...(10) HB2 ARG 108 - H GLY 110 far 0 99 0 - 5.4-6.7 HB2 LEU 86 - H GLY 110 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.50 A increased from 5.33 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 118 + H GLY 110 OK 93 100 95 98 4.3-6.0 3689/4.3=54, 3685/4.3=44...(9) QD1 LEU 118 + H GLY 110 OK 78 81 100 96 4.1-5.6 3924/3.6=68, 3689/4.3=34...(9) QD1 LEU 93 + H GLY 110 OK 29 73 85 47 4.8-6.2 3270/1256=45, 3252/1692=2 QG1 VAL 88 - H GLY 110 far 0 100 0 - 7.4-8.6 QD2 LEU 86 - H GLY 110 far 0 81 0 - 9.2-10.4 QG2 ILE 100 - H GLY 110 far 0 97 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 89 + H GLY 110 OK 98 99 100 98 1.9-3.6 3194/537=71, 3713/2.9=69...(4) QD2 LEU 93 - H GLY 110 far 0 97 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 1.9-3.0 3868=76, 1.8/3863=69...(9) HG2 GLU 85 - H SER 111 far 0 100 0 - 8.2-10.0 QG GLN 105 - H SER 111 far 0 98 0 - 8.6-10.5 HG2 GLU 67 - H SER 411 far 0 89 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.29 A increased from 3.10 A): 2 out of 9 assignments used, quality = 0.97: HG2 PRO 109 + H SER 111 OK 93 99 100 94 2.8-3.4 2.3/1261=49, 1254/537=41...(11) QB GLU 114 + H SER 111 OK 49 100 50 97 3.2-4.3 3857=47, 2.5/1259=41...(14) QB GLU 85 - H SER 111 far 0 97 0 - 5.4-7.1 QG GLU 90 - H SER 111 far 0 63 0 - 5.7-8.1 HB2 PRO 112 - H SER 111 far 0 93 0 - 7.0-7.1 HB2 LEU 118 - H SER 111 far 0 98 0 - 7.3-8.7 QB GLU 67 - H SER 411 far 0 97 0 - 7.6-9.8 QB GLN 59 - H SER 411 far 0 100 0 - 8.8-13.8 QB GLN 59 - H SER 111 far 0 100 0 - 9.6-13.1 Violated in 1 structures by 0.00 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-2.2 2.3/553=56, 2.3/1262=53...(15) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.4-6.6 QB ARG 66 - H SER 411 far 0 71 0 - 8.0-9.7 QB ALA 61 - H SER 111 far 0 99 0 - 8.9-10.3 QB ARG 66 - H SER 111 far 0 71 0 - 9.0-12.1 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 6 assignments used, quality = 0.80: HG3 PRO 109 + H SER 111 OK 80 81 100 100 4.1-4.5 2.3/1261=84, 1.8/1260=65...(12) HB2 ARG 108 - H SER 111 far 0 99 0 - 7.5-8.8 HB2 LEU 62 - H SER 411 far 0 89 0 - 8.5-15.5 HB2 LEU 62 - H SER 111 far 0 89 0 - 8.9-12.1 QB LEU 84 - H SER 111 far 0 93 0 - 9.4-11.0 HB2 LEU 86 - H SER 111 far 0 100 0 - 9.6-10.4 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 = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 99 2.6-3.6 1284/566=74...(12) HG LEU 62 - H SER 111 far 0 63 0 - 7.3-10.5 HG LEU 62 - H SER 411 far 0 63 0 - 8.8-15.0 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.96 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.80: QD1 LEU 89 + H SER 111 OK 80 81 100 99 2.5-4.1 3194=64, 3737/2.9=62...(8) QD2 LEU 93 - H SER 111 far 0 100 0 - 6.4-8.2 Violated in 4 structures by 0.01 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 5.50 A increased from 4.62 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 118 + H SER 111 OK 99 100 100 100 4.2-6.0 3917/566=57...(14) QD1 LEU 118 + H SER 111 OK 91 93 100 98 4.7-6.0 3924/553=62, 3922/566=34...(13) QD1 LEU 93 - H SER 111 far 11 89 13 - 5.4-7.4 QG1 VAL 88 - H SER 111 far 0 97 0 - 6.3-7.0 QD2 LEU 86 - H SER 111 far 0 63 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 2.1-3.8 3.0/1268=69, 3818=68...(12) HG2 GLN 59 - H GLU 413 far 0 78 0 - 6.2-13.7 HG2 GLU 113 - H GLU 413 far 0 92 0 - 6.4-10.2 HG2 GLN 59 - H GLU 113 far 0 78 0 - 6.7-10.5 HG3 GLN 64 - H GLU 413 far 0 100 0 - 9.0-11.0 QB GLU 90 - H GLU 113 far 0 98 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 4.08 A increased from 3.63 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 1.7-4.1 3820=95, 1.8/1266=83...(12) HG3 GLU 113 - H GLU 413 far 0 100 0 - 6.4-10.5 HG3 GLU 67 - H GLU 413 far 0 65 0 - 7.3-11.6 HG3 GLU 81 - H GLU 113 far 0 99 0 - 8.8-12.8 HG3 GLU 81 - H GLU 413 far 0 99 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.64: HB2 GLU 113 + H GLU 113 OK 64 65 100 97 2.2-2.7 1.8/3827=53, 4.1=47...(11) HB2 GLU 113 - H GLU 413 far 0 65 0 - 9.0-12.5 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 9 assignments used, quality = 1.00: HB3 GLU 113 + H GLU 113 OK 96 96 100 100 3.5-3.6 3827=91, 1.8/1268=87...(9) HB3 PRO 112 + H GLU 113 OK 96 100 98 98 4.0-4.3 4.3=62, 3.0/549=55...(10) HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.5-6.3 HG LEU 118 - H GLU 113 far 0 63 0 - 7.2-8.2 QB ALA 61 - H GLU 113 far 0 95 0 - 7.9-9.3 HB3 PRO 112 - H GLU 413 far 0 100 0 - 8.1-11.0 QB ALA 61 - H GLU 413 far 0 95 0 - 8.4-11.7 HB3 GLU 113 - H GLU 413 far 0 96 0 - 8.7-12.8 HB2 LEU 93 - H GLU 113 far 0 73 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 5.05 A increased from 4.76 A): 2 out of 3 assignments used, quality = 0.97: QB ALA 115 + H GLU 113 OK 97 97 100 100 4.4-5.0 3.1/564=81, 982/544=66...(10) HG LEU 62 + H GLU 413 OK 26 100 28 93 4.2-10.4 2272/2307=26...(15) HG LEU 62 - H GLU 113 far 12 100 13 - 3.4-6.6 Violated in 0 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.3-4.9 1663=96, 3842/3.0=87...(13) QB ALA 116 - H GLU 413 far 0 97 0 - 7.9-11.4 Violated in 4 structures by 0.03 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QQG VAL 104 - H GLU 113 far 0 100 0 - 7.5-8.5 QD2 LEU 86 - H GLU 113 far 0 95 0 - 9.5-10.5 Violated in 20 structures by 2.78 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 0 93 0 - 6.2-7.5 QD1 LEU 65 - H GLU 413 far 0 93 0 - 7.1-9.5 QD1 LEU 87 - H GLU 113 far 0 63 0 - 8.2-9.1 QD1 LEU 84 - H GLU 413 far 0 63 0 - 9.0-10.2 QD1 LEU 87 - H GLU 413 far 0 63 0 - 9.2-10.6 QD1 LEU 84 - H GLU 113 far 0 63 0 - 9.7-11.1 Violated in 20 structures by 1.08 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.95 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 3.6-5.1 2307=77, 3837/3.0=64...(18) QD1 LEU 62 - H GLU 413 far 12 100 13 - 3.5-8.2 Violated in 5 structures by 0.03 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + H GLU 113 OK 98 98 100 100 3.2-4.5 2289/3.6=74, 2.1/1274=74...(19) QD2 LEU 62 + H GLU 413 OK 39 98 43 93 4.4-6.9 3836/2.9=35...(14) Violated in 0 structures by 0.00 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.78: HG2 GLU 114 + H GLU 114 OK 78 78 100 99 2.0-3.3 3869=68, 2.5/1277=66...(10) QG GLN 107 - H GLU 114 far 0 68 0 - 8.7-10.6 HB2 PRO 58 - H GLU 114 far 0 85 0 - 9.3-10.7 HG2 GLU 85 - H GLU 114 far 0 78 0 - 9.4-10.7 HG2 GLU 60 - H GLU 414 far 0 99 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 3.10 A increased from 2.91 A): 1 out of 12 assignments used, quality = 0.89: QB GLU 114 + H GLU 114 OK 89 90 100 98 2.4-3.1 3.5=71, 2.5/1276=49...(13) QB GLU 67 - H GLU 414 far 0 73 0 - 4.1-6.8 HB2 PRO 112 - H GLU 114 far 0 100 0 - 5.0-5.9 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.7-7.3 QB GLU 85 - H GLU 114 far 0 71 0 - 6.3-7.5 HB2 LEU 118 - H GLU 114 far 0 76 0 - 6.6-9.1 QB GLN 59 - H GLU 114 far 0 96 0 - 7.0-10.8 QB GLN 59 - H GLU 414 far 0 96 0 - 7.2-12.5 HB2 PRO 112 - H GLU 414 far 0 100 0 - 8.4-12.2 HB3 PRO 58 - H GLU 114 far 0 76 0 - 8.6-11.0 QB GLU 85 - H GLU 414 far 0 71 0 - 9.6-13.0 HB2 GLU 60 - H GLU 414 far 0 63 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 5.47 A increased from 4.61 A): 1 out of 5 assignments used, quality = 0.88: QD2 LEU 118 + H GLU 114 OK 88 89 100 100 4.3-5.5 3882/2.9=89, 3917/534=58...(9) QG1 VAL 88 - H GLU 114 far 0 98 0 - 6.1-7.1 QQG VAL 104 - H GLU 114 far 0 68 0 - 6.4-7.7 QG1 VAL 88 - H GLU 414 far 0 98 0 - 6.9-9.7 QD1 LEU 122 - H GLU 114 far 0 60 0 - 9.2-10.4 Violated in 1 structures by 0.00 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 5.19 A increased from 4.61 A): 1 out of 6 assignments used, quality = 0.75: QD2 LEU 89 + H GLU 114 OK 75 76 100 99 4.0-5.1 1287/534=89...(6) QD1 LEU 65 - H GLU 414 far 0 99 0 - 7.4-10.6 QD1 LEU 65 - H GLU 114 far 0 99 0 - 7.7-8.7 QD1 LEU 84 - H GLU 414 far 0 81 0 - 9.1-11.3 QD1 LEU 87 - H GLU 414 far 0 81 0 - 9.2-11.4 QD1 LEU 87 - H GLU 114 far 0 81 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 1 out of 9 assignments used, quality = 0.41: HB3 GLU 113 + H GLU 114 OK 41 100 45 91 3.1-4.3 1.8/3828=59, 3827/535=40...(5) HB3 PRO 109 - H GLU 114 poor 17 65 35 73 3.7-5.1 1283/534=44, ~3856=18...(7) HG LEU 118 - H GLU 114 far 0 81 0 - 5.1-6.5 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.5-6.5 QB ALA 61 - H GLU 414 far 0 83 0 - 8.6-12.8 HB2 LEU 93 - H GLU 114 far 0 89 0 - 8.7-11.1 QB ALA 61 - H GLU 114 far 0 83 0 - 8.9-10.0 HB3 PRO 112 - H GLU 414 far 0 100 0 - 9.4-12.9 HB3 GLU 81 - H GLU 114 far 0 68 0 - 9.5-13.5 Violated in 13 structures by 0.47 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 2.0-3.6 3870=83, 2.5/1282=77...(14) HB2 PRO 58 - H ALA 115 far 0 96 0 - 7.8-8.9 QG GLN 105 - H ALA 115 far 0 100 0 - 9.2-11.2 HG2 GLU 60 - H ALA 415 far 0 100 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.53 A increased from 3.14 A): 1 out of 11 assignments used, quality = 0.98: QB GLU 114 + H ALA 115 OK 98 98 100 100 2.6-3.4 3859=92, 1277/534=62...(16) HG2 PRO 109 - H ALA 115 far 0 100 0 - 4.2-5.1 HB2 LEU 118 - H ALA 115 far 0 90 0 - 4.9-7.2 QB GLU 67 - H ALA 415 far 0 89 0 - 5.1-8.1 HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.4-5.9 QB GLN 59 - H ALA 415 far 0 100 0 - 6.1-12.5 QB GLN 59 - H ALA 115 far 0 100 0 - 6.8-10.4 QB GLU 85 - H ALA 115 far 0 87 0 - 6.9-8.2 HB2 GLU 60 - H ALA 415 far 0 81 0 - 9.3-14.6 HB2 PRO 112 - H ALA 415 far 0 99 0 - 9.3-13.2 QB GLN 105 - H ALA 115 far 0 97 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 99 2.4-3.0 1.8/3704=63, 3701=43...(18) HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.2-6.1 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.5-6.1 QB ALA 61 - H ALA 115 far 0 99 0 - 7.8-8.8 HG LEU 96 - H ALA 115 far 0 71 0 - 8.7-10.1 QB ALA 61 - H ALA 415 far 0 99 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 3 assignments used, quality = 0.89: QB ALA 115 + H ALA 115 OK 89 90 100 98 2.1-2.3 3.1=78, 1691/565=31...(16) HG LEU 62 - H ALA 115 far 0 63 0 - 5.4-8.3 HG LEU 62 - H ALA 415 far 0 63 0 - 6.2-13.2 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.24 A increased from 3.77 A): 1 out of 3 assignments used, quality = 0.88: QB ALA 116 + H ALA 115 OK 88 89 100 99 4.0-4.3 3.0/565=80, 4.7/1284=56...(10) QB ALA 116 - H ALA 415 far 0 89 0 - 9.1-13.4 QG2 THR 56 - H ALA 415 far 0 85 0 - 9.6-14.5 Violated in 3 structures by 0.01 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.59 A increased from 4.08 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 3.0-4.5 3937/3.0=78, 3917=78...(19) QD1 LEU 118 + H ALA 115 OK 81 81 100 100 4.0-4.4 2.1/3913=75, 3942/3.0=69...(18) QD1 LEU 93 - H ALA 115 far 2 73 3 - 5.2-7.7 QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.2-6.7 QG1 VAL 88 - H ALA 415 far 0 100 0 - 8.2-10.6 QG2 ILE 100 - H ALA 115 far 0 97 0 - 8.4-9.6 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 4 assignments used, quality = 0.73: QD2 LEU 89 + H ALA 115 OK 73 76 100 96 3.2-4.0 1680/3.1=76...(8) QD1 LEU 65 - H ALA 115 far 0 99 0 - 7.1-7.8 QD1 LEU 65 - H ALA 415 far 0 99 0 - 8.1-10.9 QD1 LEU 87 - H ALA 115 far 0 81 0 - 9.7-10.4 Violated in 1 structures by 0.00 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 5.50 A increased from 4.79 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 62 + H ALA 115 OK 90 100 90 100 5.0-6.4 978/565=78, 1274/564=66...(7) QD1 LEU 62 - H ALA 415 far 12 100 13 - 5.6-10.3 Violated in 7 structures by 0.21 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 120 - H ALA 117 poor 17 73 23 - 4.6-6.3 QB TYR 52 - H ALA 417 far 0 100 0 - 7.5-12.8 Violated in 19 structures by 0.85 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 60 - H ALA 417 far 7 99 8 - 5.2-11.6 HG2 GLU 67 - H ALA 417 far 4 73 5 - 4.3-8.7 HG2 GLU 114 - H ALA 117 far 2 99 3 - 5.1-7.2 HB2 PRO 58 - H ALA 117 far 0 100 0 - 5.6-7.3 HB2 PRO 58 - H ALA 417 far 0 100 0 - 9.3-19.6 HG2 GLN 101 - H ALA 117 far 0 73 0 - 9.8-12.9 Violated in 18 structures by 0.34 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 0 out of 6 assignments used, quality = 0.00: HG2 PRO 58 - H ALA 117 far 4 83 5 - 4.8-6.7 HB VAL 119 - H ALA 117 far 3 60 5 - 4.1-7.6 HG3 GLU 67 - H ALA 417 far 0 95 0 - 5.4-9.8 HG3 GLU 114 - H ALA 117 far 0 60 0 - 5.8-7.1 HG3 GLU 113 - H ALA 117 far 0 89 0 - 6.9-8.9 HB2 LEU 89 - H ALA 117 far 0 71 0 - 9.7-11.3 Violated in 20 structures by 0.63 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 0 out of 12 assignments used, quality = 0.00: QB GLU 67 - H ALA 417 far 10 100 10 - 4.0-7.4 HB2 LEU 118 - H ALA 117 far 7 100 8 - 4.5-6.1 QB GLU 114 - H ALA 117 far 7 96 8 - 4.5-5.3 QB GLN 59 - H ALA 417 far 7 90 8 - 4.3-13.1 HB2 GLU 60 - H ALA 417 far 0 100 0 - 5.1-13.5 QB GLN 59 - H ALA 117 far 0 90 0 - 5.2-9.0 HB3 GLN 64 - H ALA 417 far 0 92 0 - 6.4-9.3 HG2 PRO 109 - H ALA 117 far 0 83 0 - 7.2-8.4 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.4-8.2 QB GLN 71 - H ALA 417 far 0 92 0 - 8.4-14.6 HB2 PRO 112 - H ALA 417 far 0 63 0 - 8.8-13.7 QG GLU 53 - H ALA 417 far 0 65 0 - 9.2-15.6 Violated in 1 structures by 0.00 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 8 assignments used, quality = 0.95: HG LEU 118 + H ALA 117 OK 95 99 100 96 2.5-3.9 3912/574=77, 2.1/1297=47...(6) HB3 GLU 113 - H ALA 117 far 0 98 0 - 5.5-7.9 HG LEU 122 - H ALA 117 far 0 99 0 - 7.1-8.7 HB3 PRO 112 - H ALA 117 far 0 85 0 - 8.1-9.1 HB2 LEU 65 - H ALA 417 far 0 85 0 - 8.1-12.2 HB2 LEU 93 - H ALA 117 far 0 100 0 - 8.4-11.0 HB3 PRO 112 - H ALA 417 far 0 85 0 - 9.7-14.1 HB3 GLU 125 - H ALA 117 far 0 99 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.70 A increased from 3.11 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 116 + H ALA 117 OK 100 100 100 100 2.2-3.6 3.7=98, 1662/533=68...(12) QB ALA 116 - H ALA 417 far 0 100 0 - 8.4-13.9 Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.47: QB ALA 115 + H ALA 117 OK 47 100 50 95 4.1-4.8 982/533=62, 4.7/1294=36...(8) HG LEU 62 - H ALA 417 far 0 99 0 - 6.1-13.8 HG LEU 62 - H ALA 117 far 0 99 0 - 6.7-8.9 Violated in 20 structures by 0.62 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 2 out of 6 assignments used, quality = 0.94: QB ALA 117 + H ALA 117 OK 92 100 100 92 2.1-2.6 1695=80, 1304/574=37...(7) QB ALA 63 + H ALA 417 OK 25 71 93 38 1.6-6.6 1695=20, 522/2.9=8...(6) HB3 LEU 68 - H ALA 417 far 0 98 0 - 8.8-12.7 HB2 LEU 96 - H ALA 117 far 0 83 0 - 9.3-10.6 HG3 ARG 70 - H ALA 417 far 0 100 0 - 9.6-14.9 QB ALA 63 - H ALA 117 far 0 71 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A): 2 out of 7 assignments used, quality = 0.97: QD2 LEU 118 + H ALA 117 OK 95 97 100 98 3.4-4.0 3916/574=80, 2.1/1293=76...(5) QD1 LEU 118 + H ALA 117 OK 46 63 80 91 3.5-5.3 2.1/1293=76, 4.9/574=58 QG2 ILE 100 - H ALA 117 far 0 100 0 - 6.6-7.7 QG1 VAL 88 - H ALA 417 far 0 100 0 - 7.2-10.4 QD1 ILE 100 - H ALA 117 far 0 73 0 - 7.9-9.4 QG1 VAL 88 - H ALA 117 far 0 100 0 - 8.3-8.9 HB3 LEU 96 - H ALA 117 far 0 90 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.84 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.54: QG1 VAL 119 + H ALA 117 OK 54 65 98 85 3.3-5.0 8239/574=49, 163/130=43...(4) QG2 VAL 88 - H ALA 417 far 0 98 0 - 8.2-11.2 Violated in 2 structures by 0.01 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 = 0.75: QD1 LEU 62 + H ALA 117 OK 75 100 78 98 5.2-6.4 978/533=79, 3885/3.6=61...(6) QD1 LEU 62 - H ALA 417 far 12 100 13 - 4.8-11.1 Violated in 16 structures by 0.28 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 3 out of 15 assignments used, quality = 0.96: QB ARG 123 + H ARG 123 OK 92 96 100 96 2.1-2.9 3.5=60, 2.5/3565=33...(13) HG LEU 122 + H ARG 123 OK 39 65 73 82 2.0-4.5 3.0/1884=24, 3.0/1881=23...(11) HG LEU 118 + H LEU 118 OK 20 24 100 84 1.5-2.4 4.8=23, 888/3.0=21...(10) HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.2-7.6 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.3-5.1 HB VAL 104 - H LEU 118 far 0 46 0 - 4.3-5.7 HG LEU 122 - H LEU 118 far 0 24 0 - 5.9-6.8 HB VAL 104 - H ARG 123 far 0 100 0 - 6.0-7.7 HB2 GLU 53 - H ARG 423 far 0 96 0 - 7.9-16.9 HB3 PRO 126 - H ARG 123 far 0 83 0 - 8.0-13.2 HG LEU 118 - H ARG 123 far 0 65 0 - 8.2-9.8 QB ARG 123 - H LEU 118 far 0 41 0 - 8.2-9.9 HB3 GLU 125 - H LEU 118 far 0 26 0 - 8.8-14.9 QB ARG 70 - H LEU 418 far 0 36 0 - 9.4-13.0 HB3 GLN 101 - H ARG 123 far 0 97 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.59 A increased from 3.19 A): 2 out of 9 assignments used, quality = 1.00: HG2 ARG 123 + H ARG 123 OK 100 100 100 100 1.7-3.5 3565=71, 2.5/4048=65...(12) HB2 LEU 122 + H ARG 123 OK 44 73 63 97 1.9-4.4 4.5=51, 3.9/593=46...(11) HG2 ARG 103 - H ARG 123 far 12 98 13 - 3.5-6.1 HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.3-7.0 HB ILE 100 - H ARG 123 far 0 98 0 - 5.1-8.0 HB2 LEU 122 - H LEU 118 far 0 28 0 - 6.3-7.9 HG2 ARG 123 - H LEU 118 far 0 46 0 - 8.2-10.1 HB ILE 100 - H LEU 118 far 0 43 0 - 9.0-10.3 HG2 ARG 103 - H LEU 118 far 0 43 0 - 9.8-11.3 Violated in 1 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 4.56 A increased from 3.65 A): 5 out of 10 assignments used, quality = 1.00: QD1 LEU 122 + H ARG 123 OK 99 99 100 100 3.7-4.8 3995/603=73, 4014/4.5=69...(12) QD2 LEU 122 + H ARG 123 OK 98 98 100 100 1.9-4.6 564/3.6=82, 3991/593=66...(14) QG2 ILE 100 + H ARG 123 OK 53 76 95 74 2.1-5.4 1675/593=40, ~3484=29...(7) QD1 ILE 100 + H ARG 123 OK 51 100 58 89 3.6-6.0 3484/2.9=56, 2729/612=54...(6) QQG VAL 104 + H LEU 118 OK 26 46 78 75 3.7-5.2 3593/4.1=58, 3578/3.0=16...(5) QD1 LEU 122 - H LEU 118 poor 17 44 38 - 4.8-5.7 QQG VAL 104 - H ARG 123 far 5 100 5 - 4.7-6.7 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.2-7.1 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.7-7.5 QD1 ILE 100 - H LEU 118 far 0 46 0 - 8.0-9.4 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 18 assignments used, quality = 1.00: HB2 LEU 118 + H LEU 118 OK 100 100 100 100 2.5-3.5 4.1=69, 3.0/3912=54...(12) QB GLU 114 - H LEU 118 far 0 100 0 - 4.3-5.2 QB GLU 67 - H LEU 418 far 0 100 0 - 5.0-8.1 QB GLN 59 - H LEU 418 far 0 98 0 - 5.6-14.5 HB2 GLU 60 - H LEU 418 far 0 99 0 - 6.2-14.4 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.5-8.3 QB GLN 59 - H LEU 118 far 0 98 0 - 6.9-11.0 HG2 PRO 109 - H LEU 118 far 0 95 0 - 7.0-8.0 HB3 GLN 64 - H LEU 418 far 0 78 0 - 7.3-10.6 HB2 GLU 60 - H ARG 423 far 0 45 0 - 7.4-15.6 HG3 PRO 97 - H ARG 123 far 0 34 0 - 8.4-11.1 HB2 PRO 112 - H LEU 118 far 0 81 0 - 9.0-10.2 QB GLN 105 - H ARG 123 far 0 28 0 - 9.1-11.2 QB GLU 67 - H ARG 423 far 0 46 0 - 9.1-14.5 QB GLN 59 - H ARG 423 far 0 43 0 - 9.2-17.0 QB GLN 105 - H LEU 118 far 0 73 0 - 9.3-10.9 QB GLN 71 - H LEU 418 far 0 78 0 - 9.8-14.9 QB GLN 59 - H ARG 123 far 0 43 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.91: QB ALA 117 + H LEU 118 OK 91 100 100 91 2.1-2.9 1694=81, 3.1/574=55 HB2 LEU 96 - H ARG 123 far 0 24 0 - 6.9-9.8 QB ALA 117 - H ARG 123 far 0 46 0 - 7.1-8.6 HB2 LEU 96 - H LEU 118 far 0 65 0 - 9.0-10.2 QG ARG 108 - H LEU 118 far 0 97 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 2 out of 12 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.9-2.9 3916=85, 887/3.0=63...(12) QD1 LEU 118 + H LEU 118 OK 78 81 98 100 3.2-3.8 2.1/3916=61, 3921=61...(14) QG2 ILE 100 - H ARG 123 poor 17 42 40 - 2.1-5.4 QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.2-7.1 HB3 LEU 96 - H ARG 123 far 0 43 0 - 6.3-9.1 QD1 LEU 93 - H LEU 118 far 0 73 0 - 6.4-8.8 QD1 LEU 118 - H ARG 123 far 0 32 0 - 6.4-8.5 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.3-8.7 HB3 LEU 96 - H LEU 118 far 0 98 0 - 8.8-10.2 QD1 LEU 93 - H ARG 123 far 0 28 0 - 9.1-11.3 QG1 VAL 88 - H LEU 418 far 0 100 0 - 9.4-12.4 QG1 VAL 88 - H LEU 118 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: HB2 PHE 92 - H VAL 119 far 0 81 0 - 8.1-9.1 HB3 PHE 92 - H VAL 119 far 0 57 0 - 9.0-9.8 Violated in 20 structures by 2.63 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 - 7.9-13.1 QB TYR 52 - H VAL 119 far 0 97 0 - 8.9-11.2 Violated in 20 structures by 3.78 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 4 assignments used, quality = 0.00: QG GLN 107 - H VAL 119 far 0 92 0 - 5.0-6.5 HG3 GLN 59 - H VAL 419 far 0 100 0 - 7.1-16.9 HG3 GLN 64 - H VAL 419 far 0 60 0 - 7.2-10.5 HG3 GLN 59 - H VAL 119 far 0 100 0 - 7.8-11.1 Violated in 20 structures by 1.12 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.79 A increased from 3.19 A): 1 out of 7 assignments used, quality = 0.90: HB VAL 119 + H VAL 119 OK 90 90 100 100 2.2-3.6 3967=90, 2.1/1312=86...(7) HG2 PRO 58 - H VAL 119 far 5 99 5 - 3.8-5.8 QG GLU 54 - H VAL 119 far 0 97 0 - 7.5-12.6 HG3 GLU 114 - H VAL 119 far 0 90 0 - 8.4-9.6 HG3 GLU 67 - H VAL 419 far 0 100 0 - 9.0-12.9 HB2 GLN 64 - H VAL 419 far 0 60 0 - 9.1-11.7 HG2 PRO 97 - H VAL 119 far 0 57 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 4.24 A increased from 3.39 A): 1 out of 6 assignments used, quality = 0.71: HB2 LEU 118 + H VAL 119 OK 71 71 100 100 2.3-4.1 1.8/1311=92, 4.5=82...(6) HB2 GLU 60 - H VAL 419 far 0 83 0 - 5.7-13.2 QB GLU 67 - H VAL 419 far 0 73 0 - 6.9-10.5 QG GLU 53 - H VAL 419 far 0 99 0 - 7.9-14.2 HB3 GLN 64 - H VAL 419 far 0 100 0 - 9.4-10.9 HB2 GLU 60 - H VAL 119 far 0 83 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.69: HB3 LEU 118 + H VAL 119 OK 69 73 100 94 2.0-4.0 3.2/1313=55, 1.8/1310=52...(5) Violated in 4 structures by 0.04 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.6-2.6 3969=98, 2.1/3967=47...(13) Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 1 out of 6 assignments used, quality = 0.64: QD1 LEU 118 + H VAL 119 OK 64 99 70 93 2.2-4.7 3.2/1311=45, 3921/531=41...(9) QG2 ILE 100 - H VAL 119 far 0 71 0 - 3.9-4.7 QD2 LEU 118 - H VAL 119 far 0 97 0 - 3.9-4.3 QD1 LEU 93 - H VAL 119 far 0 97 0 - 5.7-7.5 HB3 LEU 96 - H VAL 119 far 0 100 0 - 6.0-7.5 QG1 VAL 88 - H VAL 119 far 0 87 0 - 9.9-10.5 Violated in 6 structures by 0.28 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + H VAL 119 OK 93 93 100 100 3.6-4.9 3319/1312=82...(10) Violated in 3 structures by 0.03 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 96 + H VAL 119 OK 96 99 98 100 3.7-5.6 3949/1312=91, 3351=87...(10) Violated in 2 structures by 0.05 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - H GLY 421 far 0 73 0 - 7.1-13.6 Violated in 20 structures by 4.68 A. Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 119 - H GLY 121 far 5 100 5 - 4.8-6.3 HG2 PRO 58 - H GLY 121 far 5 99 5 - 4.4-7.7 HG3 GLU 67 - H GLY 421 far 0 93 0 - 6.6-12.1 HB2 GLN 64 - H GLY 421 far 0 92 0 - 7.8-11.4 QG GLU 54 - H GLY 121 far 0 100 0 - 8.2-13.3 Violated in 19 structures by 0.91 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 3.4-4.4 1324/592=81, 4003/2.5=60...(11) HB3 GLU 125 - H GLY 121 far 5 100 5 - 4.6-11.6 HG LEU 118 - H GLY 121 far 0 100 0 - 5.4-6.5 HB3 ARG 103 - H GLY 121 far 0 87 0 - 7.3-8.0 QB ARG 46 - H GLY 421 far 0 97 0 - 9.3-14.2 Violated in 4 structures by 0.05 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 5.14 A increased from 4.33 A): 1 out of 5 assignments used, quality = 0.89: HB2 LEU 122 + H GLY 121 OK 89 89 100 100 4.4-5.2 1326/592=95, 3.0/1318=81...(11) HG LEU 96 - H GLY 121 far 0 98 0 - 6.9-11.2 QB ALA 61 - H GLY 421 far 0 63 0 - 8.3-13.3 QB ARG 66 - H GLY 421 far 0 100 0 - 9.6-12.3 HB3 PRO 109 - H GLY 121 far 0 81 0 - 10.0-10.6 Violated in 1 structures by 0.00 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.91: QB ALA 117 + H GLY 121 OK 91 100 100 91 3.6-4.6 4.6/619=58, 1487/1493=57 HB2 LEU 96 - H GLY 121 far 0 65 0 - 9.2-11.0 HB3 LEU 68 - H GLY 421 far 0 100 0 - 9.8-15.0 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 1 assignment used, quality = 0.81: QG1 VAL 119 + H GLY 121 OK 81 83 100 98 4.5-5.4 4.3/597=83, 3.2/621=76...(4) Violated in 0 structures by 0.00 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.70 A increased from 4.18 A): 4 out of 7 assignments used, quality = 0.95: QD1 LEU 122 + H GLY 121 OK 78 78 100 100 4.3-4.8 2.1/1318=83, 4.8/592=62...(9) QD2 LEU 122 + H GLY 121 OK 57 76 75 100 4.6-5.7 2.1/1318=83, 4.8/592=62...(10) QG2 ILE 100 + H GLY 121 OK 33 98 40 83 4.8-6.7 1675/592=56...(3) QD2 LEU 118 + H GLY 121 OK 21 73 33 87 4.4-6.2 4.1/619=65, 3.2/3909=36...(4) QQG VAL 104 - H GLY 121 far 0 85 0 - 5.5-6.3 QD1 ILE 100 - H GLY 121 far 0 97 0 - 6.2-7.6 HB3 LEU 96 - H GLY 121 far 0 60 0 - 8.4-10.2 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 4.8-5.7 3.0/614=86, 4.6/592=82...(4) HG2 GLN 64 - H LEU 422 far 0 99 0 - 8.6-12.8 Violated in 4 structures by 0.03 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 4 assignments used, quality = 0.97: HG LEU 122 + H LEU 122 OK 97 99 100 98 1.8-2.9 3988=42, 2.1/3995=42...(13) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.5-9.3 HB3 ARG 103 - H LEU 122 far 0 97 0 - 5.1-5.9 HG LEU 118 - H LEU 122 far 0 99 0 - 6.4-7.8 Violated in 1 structures by 0.00 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 3.08 A increased from 2.90 A): 1 out of 2 assignments used, quality = 0.88: HB2 LEU 122 + H LEU 122 OK 88 89 100 99 2.3-3.0 3986=53, 3.0/1324=51...(15) HG LEU 96 - H LEU 122 far 0 98 0 - 6.9-11.4 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 3 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.5-3.7 1.8/1326=91, 3.9=89...(17) HG12 ILE 100 - H LEU 122 far 0 100 0 - 5.6-9.2 QB ALA 63 - H LEU 422 far 0 60 0 - 7.4-11.2 Violated in 0 structures by 0.00 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 5.50 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 4.9-5.5 3958/616=91, 2.1/3978=86...(5) Violated in 7 structures by 0.02 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.49 A increased from 3.10 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 3.3-3.5 3995=88, 2.1/1324=81...(19) QD2 LEU 122 + H LEU 122 OK 88 98 90 100 2.9-4.1 2.1/1324=81, 564/3.0=65...(18) QG2 ILE 100 - H LEU 122 far 6 76 8 - 3.8-6.3 QQG VAL 104 - H LEU 122 far 0 100 0 - 5.1-6.0 QD1 ILE 100 - H LEU 122 far 0 100 0 - 5.3-7.2 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 0 assignments used, quality = 0.00: Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.93: QG GLU 125 + H GLU 125 OK 93 96 100 97 3.0-4.2 2.5/1334=83, 4.5=81, 1553/4.8=3 QG GLU 99 - H GLU 125 far 2 78 3 - 4.7-12.9 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.6-7.4 QB GLN 107 - H GLU 125 far 0 89 0 - 7.9-12.9 Violated in 3 structures by 0.00 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 3.2-4.1 3.8=100 QG PRO 126 + H GLU 125 OK 25 100 35 71 4.2-6.0 ~4082=40, ~4083=40, 1453/3.0=20 QB GLU 99 - H GLU 125 far 0 87 0 - 5.6-12.2 HB2 GLN 101 - H GLU 125 far 0 99 0 - 9.8-17.5 Violated in 1 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.88: HB3 GLU 125 + H GLU 125 OK 88 99 100 89 2.3-3.2 3.8=71, 2.5/1332=43, 1337/589=34 HB3 ARG 103 - H GLU 125 far 0 97 0 - 4.0-10.8 HG LEU 122 - H GLU 125 far 0 99 0 - 5.8-9.7 Violated in 0 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 2.0-4.6 4.8=85, 3.4/605=76...(4) Violated in 2 structures by 0.01 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.45 A increased from 4.19 A): 1 out of 5 assignments used, quality = 0.71: HB3 ARG 124 + H GLU 125 OK 71 71 100 100 1.9-4.4 4.7=87, 3.0/605=79...(4) HG2 ARG 103 - H GLU 125 far 17 98 18 - 2.5-9.9 HB2 LEU 122 - H GLU 125 far 4 73 5 - 4.6-9.4 HG2 ARG 123 - H GLU 125 far 0 100 0 - 5.2-8.6 HB ILE 100 - H GLU 125 far 0 98 0 - 8.5-14.1 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 4 assignments used, quality = 0.56: HB3 GLU 125 + H ARG 124 OK 56 99 100 57 3.3-3.9 1334/589=57 HB3 ARG 103 - H ARG 124 far 2 97 3 - 4.6-8.4 HG LEU 122 - H ARG 124 far 0 99 0 - 4.9-6.7 HB3 GLN 101 - H ARG 124 far 0 76 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.99 A increased from 3.55 A): 2 out of 5 assignments used, quality = 0.97: HB3 ARG 124 + H ARG 124 OK 95 96 100 100 2.8-4.0 4.0=100 HG2 ARG 123 + H ARG 124 OK 37 97 53 73 3.4-6.0 4044/591=47, 4034/3.6=46 HG2 ARG 103 - H ARG 124 poor 20 78 25 - 2.5-8.1 HB ILE 100 - H ARG 124 far 0 100 0 - 6.3-10.4 HB3 GLU 53 - H ARG 424 far 0 83 0 - 7.1-16.9 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 99 2.4-4.1 4.5=82, 573/3.0=62...(7) Violated in 0 structures by 0.00 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.83: QD2 LEU 122 + H ARG 124 OK 83 98 90 94 2.3-6.3 934/3.6=62, 3992/591=59...(5) QD1 LEU 122 - H ARG 124 far 12 99 13 - 5.0-7.0 QD1 ILE 100 - H ARG 124 far 10 100 10 - 5.4-7.2 QG2 ILE 100 - H ARG 124 far 8 76 10 - 4.1-7.1 QQG VAL 104 - H ARG 124 far 0 100 0 - 6.0-8.7 Violated in 3 structures by 0.12 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 5.0-5.9 1789/315=78, 2.1/283=71...(11) Violated in 14 structures by 0.15 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 93 + HE21 GLN 105 OK 90 90 100 100 1.9-4.9 2.1/1224=83, 1231/1.7=59...(8) QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 7.7-11.9 Violated in 2 structures by 0.01 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 3 out of 8 assignments used, quality = 0.88: HB3 GLU 53 + H GLU 54 OK 69 70 100 99 2.6-4.0 4.6=83, 3.0/721=75...(7) HB2 LEU 45 + H ARG 44 OK 42 83 60 84 4.5-5.2 685/124=63, 665/127=44 HB3 GLU 41 + H ARG 44 OK 34 83 53 79 4.5-5.9 3.0/128=67, 4.5/579=37 QB ARG 48 - H ARG 44 far 0 99 0 - 5.5-6.2 HG3 ARG 123 - H GLU 54 far 0 55 0 - 6.2-12.3 HG3 ARG 123 - H GLU 354 far 0 55 0 - 7.2-15.9 HB3 GLU 53 - H GLU 354 far 0 70 0 - 8.1-12.2 QE MET 83 - H ARG 44 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 3.94 A): 1 out of 9 assignments used, quality = 0.78: QG GLU 54 + H GLU 54 OK 78 82 100 95 1.7-2.0 101/2.9=73, 4.6=64...(7) HG2 PRO 97 - H GLU 54 far 6 63 10 - 3.2-6.7 QG GLU 54 - H GLU 354 far 0 82 0 - 6.4-12.8 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.7-8.1 HB VAL 119 - H GLU 54 far 0 81 0 - 8.3-11.8 HB2 PRO 38 - H ARG 44 far 0 100 0 - 8.4-10.7 HG2 PRO 58 - H GLU 54 far 0 81 0 - 9.0-10.5 HG2 PRO 58 - H GLU 354 far 0 81 0 - 9.3-16.3 HG3 GLU 67 - H ARG 44 far 0 97 0 - 10.0-11.8 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 3 assignments used, quality = 0.97: HH2 TRP 72 + HE ARG 48 OK 91 100 100 91 3.9-4.9 134=88, 1982/2.5=17, 90/1346=3 QE PHE 47 + HE ARG 48 OK 69 71 100 98 2.0-3.5 2.2/1346=65, 1982/2.5=51...(6) HZ2 TRP 72 - HE ARG 48 far 8 60 13 - 4.9-6.6 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 = 0.68: HZ PHE 47 + HE ARG 48 OK 68 83 100 82 3.1-4.9 ~1988=41, ~1982=41...(5) HD1 TRP 72 - HE ARG 48 far 0 76 0 - 8.5-10.5 H LEU 86 - HE ARG 48 far 0 97 0 - 9.0-10.3 Violated in 0 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 6 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.2-3.2 3.2=100 HG LEU 45 - HE ARG 48 far 0 95 0 - 5.5-9.9 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.1-9.3 QG ARG 46 - HE ARG 48 far 0 85 0 - 8.8-11.1 QB ALA 95 - HE ARG 48 far 0 90 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 1349 from n15no.peaks (1.78, 9.93, 118.12 ppm; 4.71 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 1.8-3.9 4.3=100 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 5.6-9.9 HG LEU 86 - HE ARG 48 far 0 63 0 - 7.0-9.3 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 7.3-10.5 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 8.2-10.8 QB LEU 84 - HE ARG 48 far 0 78 0 - 9.6-10.7 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 2 assignments used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 2.7-5.0 1185/2.5=93, 6.3=60...(5) HD3 PRO 112 - HE ARG 48 far 0 65 0 - 9.4-12.4 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 - 7.5-9.4 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 - 4.7-10.5 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 - 6.5-11.3 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 58 65 98 91 4.1-5.6 3.9/51=72, 2633/1631=43...(5) HA ARG 44 - HA PRO 40 far 0 100 0 - 7.0-8.0 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 3 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.8-8.4 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 15 from c13no.peaks (2.74, 2.74, 32.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 40 + QB PRO 40 OK 100 100 - 100 Peak 16 from c13no.peaks (2.27, 2.74, 32.29 ppm; 2.98 A): 1 out of 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 - 6.6-10.1 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 19 from c13no.peaks (4.47, 4.47, 58.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HA GLU 41 OK 100 100 - 100 Peak 20 from c13no.peaks (2.05, 4.47, 58.24 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 6.6-9.1 QG PRO 38 - HA GLU 41 far 0 99 0 - 7.7-8.4 HG LEU 68 - HA GLU 41 far 0 96 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.5-2.7 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.7-7.6 HG LEU 87 - HA GLU 41 far 0 95 0 - 7.3-10.4 QE MET 83 - HA GLU 41 far 0 78 0 - 8.5-10.6 HG LEU 86 - HA GLU 41 far 0 97 0 - 9.4-11.5 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 3.5-4.2 4.2=100 HB2 LEU 87 - HA GLU 41 far 0 97 0 - 7.6-9.2 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 1 assignment used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 24 from c13no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 25 from c13no.peaks (1.80, 2.05, 29.39 ppm; 2.90 A): 1 out of 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 - 8.0-8.8 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 9.0-12.1 QE MET 83 - HB2 GLU 41 far 0 78 0 - 9.3-11.9 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 2 assignments used, quality = 0.85: * HG2 GLU 41 + HB2 GLU 41 OK 85 100 100 85 2.4-2.7 3.0=78, 734/736=32 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 8.7-10.7 Violated in 1 structures by 0.00 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.5-2.7 3.0=100 HA SER 79 - HB3 ARG 74 far 0 70 0 - 9.0-9.8 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 4 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 - 5.9-9.3 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 6.7-9.2 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 8.1-13.5 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 31 from c13no.peaks (4.06, 4.06, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 42 + HA ALA 42 OK 100 100 - 100 HA ALA 43 + HA ALA 43 OK 89 89 - 100 Peak 32 from c13no.peaks (1.44, 4.06, 55.20 ppm; 2.76 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 - HA ALA 43 far 0 96 0 - 3.7-3.8 Violated in 0 structures by 0.00 A. Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A): 2 out of 5 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA2 GLY 39 + QB ALA 42 OK 25 100 48 53 2.9-3.9 1504=20, 1.8/1510=18...(5) HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.8 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.9-10.0 HA LEU 96 - QB ALA 102 far 0 64 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 2 out of 9 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 27 94 40 73 2.4-5.3 2.1/1581=47, 3.0/1583=37...(4) HG LEU 45 - HA ALA 43 far 0 99 0 - 4.0-7.5 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 QG ARG 48 - HA ALA 43 far 0 98 0 - 6.7-9.3 QG ARG 48 - HA ALA 42 far 0 92 0 - 7.4-10.1 QG ARG 74 - HA ALA 43 far 0 76 0 - 7.8-9.4 QG ARG 74 - HA ALA 42 far 0 68 0 - 9.4-11.2 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 0 83 0 - 3.8-5.3 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 6.0-6.7 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 6 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 2.2-2.9 3.0=88, 884/883=38...(12) HG LEU 62 - HB2 LEU 362 far 5 100 5 - 2.8-8.1 QB ALA 115 - HB2 LEU 62 far 0 91 0 - 5.1-8.4 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 5.8-11.3 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 9.9-12.7 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 7 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 4.4-7.7 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 4.9-6.4 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.4-6.0 QG ARG 66 - HB2 LEU 362 far 0 73 0 - 5.6-10.7 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 5.6-7.5 QB ALA 95 - HB2 LEU 362 far 0 100 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 far 0 65 0 - 4.4-5.6 Violated in 0 structures by 0.00 A. Peak 46 from c13no.peaks (1.39, 1.39, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100 Peak 47 from c13no.peaks (1.61, 1.39, 42.19 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 2 100 3 - 3.8-7.3 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 6.6-7.1 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 11 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.4-2.5 2.5=100 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 6.7-8.2 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.0-9.5 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 7.2-13.9 HG LEU 118 - HA GLN 59 far 0 53 0 - 7.2-10.9 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 7.2-10.4 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 7.3-10.4 HG LEU 118 - HA GLN 359 far 0 53 0 - 8.6-17.1 HB2 LEU 65 - HA GLN 359 far 0 39 0 - 8.7-10.9 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 9.8-11.2 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 9.9-12.2 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 2 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-2.2 1167=95, 2.1/1170=65...(8) QG ARG 48 - HA ARG 46 far 0 60 0 - 4.6-7.2 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 6 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 3.3-3.5 1170=100, 2.1/52=88...(7) HB2 PHE 50 - HA ARG 46 far 0 100 0 - 6.1-8.1 HB2 PHE 47 - HA ARG 46 far 0 85 0 - 6.1-6.4 HB2 PHE 50 - HA GLN 359 far 0 57 0 - 8.3-12.2 HB2 PHE 50 - HA GLN 59 far 0 57 0 - 9.2-12.8 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 9.8-11.2 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 10 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.4-2.5 2.5=100 HA ILE 100 - HB3 ARG 103 far 4 29 15 - 2.6-5.1 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.9-7.2 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 6.3-15.0 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 6.9-8.0 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.3-7.8 QA GLY 121 - QB ARG 346 far 0 100 0 - 7.9-12.4 HA GLN 71 - QB ARG 46 far 0 100 0 - 8.7-10.4 HA GLN 91 - QB ARG 46 far 0 97 0 - 9.4-10.8 QA GLY 127 - QB ARG 346 far 0 95 0 - 9.8-26.3 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 2 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 - 5.4-7.7 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 5 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.1 2.9=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 2.1-3.3 3.4=94, 3552/3.0=45...(13) HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.7-4.8 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.8-7.9 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-2.2 3.0=100 HB2 PHE 50 + HA PHE 47 OK 79 93 100 84 3.0-5.1 2014/2379=61, 2013/2486=60 QD ARG 46 - HA PHE 47 far 0 85 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 9.7-10.2 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 2.2-2.2 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 8.6-11.6 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 9.0-10.0 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 2 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.8-2.9 3.0=100 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 46 - HB3 PHE 47 far 0 85 0 - 5.4-6.2 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 5.7-7.7 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 6.6-9.8 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 6.2-6.8 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 2.3-2.9 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 - 7.0-8.9 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 2.6-3.0 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 6 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 0 74 0 - 4.9-7.2 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 6.1-8.2 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.6-7.0 QD ARG 46 - HA PHE 50 far 0 100 0 - 8.5-9.2 HD3 PRO 97 - HA PHE 50 far 0 76 0 - 9.6-12.6 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 2 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 5.5-7.7 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 2 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 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 5.3-7.3 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 far 5 93 5 - 3.9-6.3 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 8.1-9.9 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 2.7-2.8 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 2.7-2.8 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 2.2-2.3 2.5=100 HB2 ASP 120 - HA GLN 364 far 1 51 3 - 4.2-9.3 HB2 ASP 120 - HA TYR 352 far 0 83 0 - 4.4-11.9 QB TYR 52 - HA TYR 352 far 0 100 0 - 7.5-10.9 QB TYR 52 - HA GLN 64 far 0 71 0 - 7.7-9.3 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 7.8-10.2 HB3 TRP 72 - HA GLN 64 far 0 50 0 - 9.5-10.4 QB TYR 52 - HA GLN 364 far 0 71 0 - 10.0-15.2 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 2.2-2.3 2.5=100 HD2 PRO 58 - QB TYR 52 far 5 97 5 - 4.4-8.0 HD2 PRO 58 - QB TYR 352 far 0 97 0 - 4.6-8.7 HA TYR 52 - QB TYR 352 far 0 100 0 - 7.5-10.9 HA GLN 64 - QB TYR 52 far 0 85 0 - 7.7-9.3 HA ALA 63 - QB TYR 52 far 0 100 0 - 8.6-10.7 HA ALA 63 - QB TYR 352 far 0 100 0 - 9.3-13.4 HA GLN 64 - QB TYR 352 far 0 85 0 - 10.0-15.2 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 13 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.6 3.0=100 QB ARG 123 - HA GLU 353 far 0 100 0 - 6.6-14.3 HB VAL 104 - HA ALA 117 far 0 96 0 - 6.8-7.9 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.3-9.1 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.6-8.1 QB ARG 70 - HA ALA 417 far 0 98 0 - 7.8-12.7 HB2 LEU 65 - HA ALA 417 far 0 62 0 - 8.3-12.4 HB2 GLU 53 - HA GLU 353 far 0 100 0 - 8.5-14.3 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 9.1-10.8 QB ARG 123 - HA GLU 53 far 0 100 0 - 9.4-13.1 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 9.5-11.8 HG LEU 93 - HA ALA 117 far 0 72 0 - 9.5-12.8 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 9.7-12.5 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 11 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.9-3.3 3.4=100 HB2 GLU 60 - HA ALA 417 far 10 67 15 - 2.8-14.3 QB GLU 67 - HA ALA 417 far 3 57 5 - 2.9-8.0 HB3 GLN 64 - HA ALA 417 far 0 95 0 - 5.3-7.4 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.4-6.6 QG GLU 53 - HA GLU 353 far 0 100 0 - 5.7-11.8 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 6.9-8.5 QG GLU 53 - HA ALA 417 far 0 98 0 - 7.0-14.6 HB2 LEU 68 - HA ALA 417 far 0 93 0 - 7.0-12.1 QB GLN 71 - HA ALA 417 far 0 95 0 - 7.4-14.3 HB2 GLU 60 - HA GLU 353 far 0 71 0 - 8.6-14.4 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.42 A increased from 3.22 A): 2 out of 9 assignments used, quality = 1.00: * HA GLU 53 + QG GLU 53 OK 100 100 100 100 2.9-3.3 3.4=99, 2.9/2093=54...(9) HA THR 56 + QG GLU 53 OK 35 83 43 98 3.3-5.6 3.2/2078=42, 3.0/2091=42...(18) HA THR 56 - QG GLU 353 far 8 83 10 - 3.2-10.7 HA GLU 53 - QG GLU 353 far 0 100 0 - 5.7-11.8 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.9-7.7 HA GLU 60 - QG GLU 53 far 0 97 0 - 6.7-8.6 HA2 GLY 57 - QG GLU 353 far 0 71 0 - 6.7-7.6 HA ALA 117 - QG GLU 353 far 0 99 0 - 7.0-14.6 HA GLU 60 - QG GLU 353 far 0 97 0 - 7.7-13.3 Violated in 0 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.3-2.5 2.5=100 QB ARG 123 - QG GLU 353 far 0 100 0 - 3.6-10.4 HB2 GLU 53 - QG GLU 353 far 0 100 0 - 4.6-13.1 HB3 PRO 126 - QG GLU 353 far 0 99 0 - 8.7-18.7 QB ARG 123 - QG GLU 53 far 0 100 0 - 9.4-13.5 HB2 ARG 103 - QG GLU 353 far 0 78 0 - 9.6-14.6 HB VAL 104 - QG GLU 353 far 0 99 0 - 9.6-15.2 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 8 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.1-2.3 2.5=100 QB GLU 54 - HA GLU 354 far 13 100 13 - 3.5-13.0 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 4.3-6.3 QB GLU 99 - HA GLU 54 far 0 63 0 - 5.0-9.0 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 6.6-9.8 HB3 GLU 60 - HA GLU 354 far 0 95 0 - 8.1-10.6 HB2 ARG 103 - HA GLU 54 far 0 78 0 - 8.3-13.4 HB3 PRO 97 - HA GLU 354 far 0 89 0 - 8.9-14.2 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 = 0.95: * QG GLU 54 + HA GLU 54 OK 95 100 100 95 2.4-2.7 3.4=78, 1344/2.9=38...(8) HG2 PRO 97 - HA GLU 54 far 0 83 0 - 3.8-6.7 QG GLU 54 - HA GLU 354 far 0 100 0 - 5.0-13.0 HB VAL 119 - HA GLU 54 far 0 99 0 - 6.4-9.9 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 7.1-8.2 HG2 PRO 58 - HA GLU 354 far 0 100 0 - 7.9-15.5 HG2 PRO 97 - HA GLU 354 far 0 83 0 - 8.8-15.1 HB VAL 119 - HA GLU 354 far 0 99 0 - 9.4-17.8 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 11 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.1-2.3 2.5=100 HA GLU 54 - QB GLU 354 far 15 100 15 - 3.5-13.0 HD2 PRO 97 - QB GLU 54 far 12 95 13 - 3.1-5.8 QA GLY 128 - QB GLU 54 far 0 99 0 - 4.5-20.1 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 5.2-8.4 QA GLY 128 - QB GLU 354 far 0 99 0 - 5.4-22.4 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 6.2-8.1 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 7.2-12.9 HD3 PRO 58 - QB GLU 354 far 0 90 0 - 7.4-14.4 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 9.4-18.3 HD3 PRO 98 - QB GLU 354 far 0 100 0 - 9.8-16.2 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 8 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 2 83 3 - 2.1-6.9 QG GLU 54 - QB GLU 354 far 0 100 0 - 3.8-12.7 HB VAL 119 - QB GLU 54 far 0 99 0 - 6.2-10.6 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 7.4-9.3 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 8.1-14.8 HG2 PRO 58 - QB GLU 354 far 0 100 0 - 9.1-15.9 HB VAL 119 - QB GLU 354 far 0 99 0 - 9.4-17.7 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 - 6.0-8.6 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 HB THR 56 - QB ALA 55 far 0 97 0 - 3.6-4.5 HA THR 56 - QB ALA 55 far 0 68 0 - 3.7-4.1 HB THR 56 - QB ALA 355 far 0 97 0 - 5.2-10.6 HA ALA 55 - QB ALA 355 far 0 100 0 - 6.0-8.6 HA THR 56 - QB ALA 355 far 0 68 0 - 7.0-10.0 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.70 A increased from 2.40 A): 1 out of 7 assignments used, quality = 0.99: * HB THR 56 + HA THR 56 OK 99 100 100 99 2.2-3.0 112=95, 2119/3.0=28...(10) HB THR 56 - HA THR 356 far 0 100 0 - 4.3-11.5 HA ALA 55 - HA THR 56 far 0 97 0 - 4.5-4.7 HA ALA 61 - HA THR 356 far 0 68 0 - 7.1-13.4 HA ALA 55 - HA THR 356 far 0 97 0 - 8.4-10.7 HA LEU 122 - HA THR 356 far 0 83 0 - 8.7-20.7 HA ALA 61 - HA THR 56 far 0 68 0 - 9.1-11.2 Violated in 3 structures by 0.03 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.24 A increased from 3.05 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.7-3.2 3.2=100 QG2 THR 56 - HA THR 356 far 5 100 5 - 3.3-8.5 Violated in 0 structures by 0.00 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.75 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 2.2-3.0 110=100, 3.0/2119=29...(10) HA GLU 53 - HB THR 56 far 0 83 0 - 3.9-7.1 HA THR 56 - HB THR 356 far 0 100 0 - 4.3-11.5 HA GLU 53 - HB THR 356 far 0 83 0 - 4.4-12.0 HA ALA 55 - HB THR 56 far 0 68 0 - 5.3-5.9 HA ALA 117 - HB THR 356 far 0 96 0 - 5.9-15.8 HA ALA 55 - HB THR 356 far 0 68 0 - 7.2-10.6 Violated in 2 structures by 0.02 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 10 100 10 - 2.3-9.9 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 7 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 9 95 10 - 3.4-7.1 HG2 GLU 60 - HA PRO 358 far 0 95 0 - 5.1-9.9 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 6.3-8.1 HB2 PRO 58 - HA PRO 358 far 0 100 0 - 6.5-15.3 HG2 GLU 67 - HA PRO 358 far 0 85 0 - 8.2-17.2 QG GLN 105 - HA PRO 58 far 0 99 0 - 9.5-12.9 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 7 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 58 - HA PRO 358 far 0 100 0 - 6.4-14.7 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 6.8-9.2 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 7.3-8.6 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 7.3-9.8 QB GLU 99 - HA PRO 58 far 0 60 0 - 8.7-11.3 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 2 out of 2 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 OK 85 100 90 95 4.2-15.8 986=44, 2.3/979=39...(9) 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 - 6.5-15.3 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 9 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 58 - HB2 PRO 358 far 0 100 0 - 6.0-16.8 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 6.5-9.2 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 7.0-10.5 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 7.2-10.3 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 7.8-9.9 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 8.6-12.0 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 9.1-15.0 QB GLN 105 - HB2 PRO 58 far 0 83 0 - 9.4-11.8 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 8 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 - HB2 PRO 58 far 17 98 18 - 3.2-5.9 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 5.3-10.2 HG2 PRO 58 - HB2 PRO 358 far 0 100 0 - 6.2-16.7 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 7.5-9.9 HB2 GLN 64 - HB2 PRO 358 far 0 78 0 - 8.6-12.2 HG3 GLU 67 - HB2 PRO 358 far 0 99 0 - 9.1-16.0 HB2 GLN 64 - HB2 PRO 58 far 0 78 0 - 9.2-12.8 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 2.3-2.7 2.3=100 HA PRO 58 - HB3 PRO 358 far 0 100 0 - 6.4-14.7 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 8 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 - 5.0-8.3 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 5.6-8.6 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 5.7-9.5 HB2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.0-16.8 HG2 GLU 67 - HB3 PRO 358 far 0 85 0 - 6.1-15.7 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 8.9-11.7 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 9.4-12.7 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): 1 out of 10 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 - HB3 PRO 58 far 0 98 0 - 4.1-6.0 HG2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.1-16.0 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 6.7-10.0 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 7.5-10.1 HG3 GLU 67 - HB3 PRO 358 far 0 99 0 - 7.6-17.0 HB2 GLN 64 - HB3 PRO 358 far 0 78 0 - 8.1-12.3 HB VAL 119 - HB3 PRO 358 far 0 98 0 - 9.4-19.2 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 9.4-11.8 HB2 GLN 64 - HB3 PRO 58 far 0 78 0 - 9.8-12.0 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 14 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLN 59 + HA GLN 359 OK 91 100 95 96 2.6-8.8 130=48, 2.5/2203=25...(24) QB GLU 67 - HA GLN 359 far 0 96 0 - 4.0-12.4 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.4-6.5 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 5.7-7.0 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 6.1-9.8 HB2 GLU 60 - HA GLN 359 far 0 90 0 - 6.4-8.2 QB GLU 114 - HA GLN 59 far 0 100 0 - 8.4-11.2 HB2 LEU 118 - HA GLN 359 far 0 97 0 - 9.1-19.6 QB GLU 114 - HA GLN 359 far 0 100 0 - 9.2-15.8 HG2 PRO 109 - HA GLN 59 far 0 100 0 - 9.5-12.9 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 9.6-13.1 QB GLN 59 - HA ARG 346 far 0 58 0 - 9.7-16.4 QB GLU 67 - HA GLN 59 far 0 96 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 96 100 100 96 2.1-3.9 4.2=67, 1.8/2203=41...(14) HG2 GLN 59 + HA GLN 359 OK 86 100 90 96 1.2-11.8 2204=46, 1.8/2203=39...(16) HG3 GLN 64 - HA GLN 359 far 2 83 3 - 4.3-10.3 HG3 GLN 64 - HA GLN 59 far 0 83 0 - 6.8-8.4 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 9.7-12.2 Violated in 1 structures by 0.01 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 2 out of 12 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLN 59 + QB GLN 359 OK 91 100 95 96 2.6-8.8 128=47, 2203/2.5=25...(25) HA PRO 112 - QB GLN 359 far 0 73 0 - 5.6-9.4 HA ALA 115 - QB GLN 359 far 0 85 0 - 6.0-13.6 HA PRO 112 - QB GLN 59 far 0 73 0 - 6.4-9.4 HA LEU 89 - QB GLN 359 far 0 83 0 - 7.3-10.0 HA ALA 115 - QB GLN 59 far 0 85 0 - 7.6-11.2 QA GLY 121 - QB GLN 359 far 0 81 0 - 8.2-16.4 HA LEU 89 - QB GLN 59 far 0 83 0 - 8.5-10.9 QA GLY 121 - QB GLN 59 far 0 81 0 - 8.9-12.0 HA GLN 91 - QB GLN 359 far 0 93 0 - 9.4-10.1 HA ARG 46 - QB GLN 359 far 0 71 0 - 9.7-16.4 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 - 3.5-10.5 HG3 GLN 64 - QB GLN 359 far 8 83 10 - 2.1-9.9 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 6.5-8.0 HB3 CYS 69 - QB GLN 359 far 0 99 0 - 9.0-14.3 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 23 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.5-3.0 3.0=86, 1.8/1323=45...(18) 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 5 90 5 - 1.9-7.1 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 3.6-12.3 QB GLN 59 - HA GLU 60 far 0 90 0 - 3.6-3.7 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 5.1-16.5 QB GLN 59 - HA GLU 367 far 0 78 0 - 5.5-14.3 QB GLU 114 - HA GLU 367 far 0 84 0 - 5.6-7.7 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 5.8-15.1 QB GLN 71 - HA GLU 67 far 0 79 0 - 6.1-6.7 QB GLU 67 - HA GLU 360 far 0 100 0 - 6.5-16.7 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.5-8.5 QG GLU 53 - HA GLU 60 far 0 65 0 - 6.7-8.6 HB2 PRO 112 - HA GLU 367 far 0 52 0 - 7.0-13.0 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 7.3-7.9 QB GLU 114 - HA GLU 360 far 0 96 0 - 7.3-13.3 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 7.7-9.8 QG GLU 53 - HA GLU 360 far 0 65 0 - 7.7-13.3 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.8-9.1 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 8.2-10.8 HB2 PRO 112 - HA GLU 67 far 0 52 0 - 8.9-11.8 QB GLU 85 - HA GLU 367 far 0 91 0 - 9.4-13.0 QB GLU 85 - HA GLU 67 far 0 91 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 6 assignments used, quality = 0.97: * HG2 GLU 60 + HA GLU 60 OK 97 100 98 100 2.1-3.7 2227=88, 138/3.0=63...(12) HG2 GLU 60 - HA GLU 360 far 5 100 5 - 3.9-13.0 HB2 PRO 58 - HA GLU 360 far 0 95 0 - 4.8-9.7 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.4-8.3 HG2 GLU 114 - HA GLU 367 far 0 78 0 - 8.3-9.8 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 8.9-13.8 Violated in 1 structures by 0.01 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 17 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.5-3.0 3.0=94, 1323/1.8=48...(17) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.2 2.5=100 HA ALA 117 - HB2 GLU 360 far 7 87 8 - 2.8-14.3 HA ALA 117 - QB GLU 367 far 4 82 5 - 2.9-8.0 HA GLU 60 - HB2 GLU 360 far 0 100 0 - 3.6-12.3 HA2 GLY 57 - HB2 GLU 60 far 0 92 0 - 3.7-6.7 HA2 GLY 57 - HB2 GLU 360 far 0 92 0 - 4.8-9.0 HA GLU 60 - HB3 GLN 364 far 0 56 0 - 5.1-16.5 HA2 GLY 57 - HB3 GLN 364 far 0 47 0 - 5.1-13.7 HA ALA 117 - HB3 GLN 364 far 0 43 0 - 5.3-7.4 HA GLU 60 - QB GLU 367 far 0 98 0 - 6.5-16.7 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 6.5-8.5 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 6.9-8.5 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 7.3-7.9 HA GLU 60 - QB GLU 67 far 0 98 0 - 7.8-9.1 HA2 GLY 57 - QB GLU 367 far 0 87 0 - 8.2-15.4 HA GLU 53 - HB2 GLU 360 far 0 97 0 - 8.6-14.4 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 12 assignments used, quality = 0.98: * HG2 GLU 60 + HB2 GLU 60 OK 98 100 100 98 2.3-3.0 3.0=91, 135/3.0=37...(12) HG2 GLU 60 - HB2 GLU 360 far 5 100 5 - 3.4-12.9 HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 4.8-8.8 HB2 PRO 58 - HB2 GLU 360 far 0 95 0 - 5.1-10.4 HG2 GLU 60 - HB3 GLN 364 far 0 56 0 - 6.2-18.9 HG2 GLU 114 - QB GLU 367 far 0 86 0 - 6.3-8.0 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.4-8.0 HB2 PRO 58 - QB GLU 367 far 0 90 0 - 7.6-13.2 HB2 PRO 58 - HB3 GLN 364 far 0 49 0 - 7.8-13.0 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.9-11.4 HG2 GLU 60 - QB GLU 367 far 0 98 0 - 9.0-18.4 HB2 PRO 58 - HB3 GLN 64 far 0 49 0 - 10.0-13.9 Violated in 3 structures by 0.01 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 9 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 96 - HA ALA 61 far 0 85 0 - 5.2-11.0 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.5-5.6 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.1-8.3 QB ALA 61 - HA ALA 361 far 0 100 0 - 6.3-11.0 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 7.1-12.1 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 7.8-8.9 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 8.1-8.7 HG LEU 96 - HA ALA 361 far 0 85 0 - 9.6-11.6 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 5 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 - 5.2-11.3 HA ALA 61 - QB ALA 361 far 0 100 0 - 6.3-11.0 HB THR 56 - QB ALA 61 far 0 68 0 - 7.2-8.8 HB2 SER 111 - QB ALA 61 far 0 99 0 - 9.4-11.2 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 6 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.6-3.0 3.0=100 HB2 LEU 62 - HA LEU 362 far 0 100 0 - 4.7-7.8 QB LEU 84 - HA LEU 62 far 0 100 0 - 6.2-8.0 HG LEU 89 - HA LEU 62 far 0 81 0 - 7.6-10.1 HG3 PRO 109 - HA LEU 62 far 0 100 0 - 8.5-11.5 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 6 assignments used, quality = 1.00: * HG LEU 62 + HA LEU 62 OK 100 100 100 100 2.3-3.7 3.7=76, 2.1/147=63...(20) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.6 3.0=100 HG LEU 62 - HA LEU 362 far 0 100 0 - 4.1-8.7 QB ALA 115 - HA LEU 62 far 0 96 0 - 4.9-7.5 QB ALA 115 - HA LEU 362 far 0 96 0 - 7.9-11.6 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 8.6-11.1 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 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.6-4.0 4.0=100 QD1 LEU 62 + HA LEU 362 OK 86 100 88 99 3.3-5.7 2271/3.0=36, 2273/3.0=35...(21) Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.6-2.7 779=82, 888/3.0=39...(31) QD2 LEU 62 - HA LEU 362 far 0 100 0 - 4.7-6.1 HB3 ARG 44 - HA LEU 45 far 0 79 0 - 5.1-5.7 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.2-10.9 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 3 out of 11 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.8-3.0 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 362 OK 31 89 50 69 2.0-10.1 769/1.8=23, 8156/3.1=18...(10) HA GLU 113 - HB2 LEU 62 far 0 89 0 - 4.6-7.4 HA LEU 62 - HB2 LEU 362 far 0 100 0 - 4.7-7.8 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 7.4-9.1 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 7.5-8.5 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 7.7-10.5 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 7.8-12.0 HA ARG 66 - HB2 LEU 362 far 0 85 0 - 8.2-12.5 HA LEU 93 - HB2 LEU 362 far 0 60 0 - 9.3-13.7 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 6 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 2.2-2.9 3.0=88, 884/883=38...(12) HG LEU 62 - HB2 LEU 362 far 5 100 5 - 2.8-8.1 QB ALA 115 - HB2 LEU 62 far 0 96 0 - 5.1-8.4 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 5.8-11.3 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 9.9-12.7 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 1.9-2.9 3.2=100 QD1 LEU 62 + HB2 LEU 362 OK 95 100 95 100 1.6-5.8 2273=46, 2271/1.8=40...(32) Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.8-3.2 3.2=100 QD2 LEU 62 + HB2 LEU 362 OK 70 100 70 99 3.2-4.8 2260/3.1=37, 2.1/2273=37...(30) HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 5.5-6.5 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 8.7-11.4 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 4 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 - 3.0-13.1 QB ALA 117 - HA ALA 363 far 0 65 0 - 3.6-8.8 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 1 out of 17 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 363 poor 18 93 90 22 1.5-7.9 4.9/1696=12, 2062=5...(5) HA GLU 114 - QB ALA 117 poor 16 55 30 - 2.7-3.8 HA ALA 63 - QB ALA 363 far 5 100 5 - 3.0-13.1 HA GLN 64 - QB ALA 417 far 2 48 5 - 3.0-6.5 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.5-3.8 HA ALA 63 - QB ALA 417 far 0 64 0 - 3.6-8.8 HD2 PRO 58 - QB ALA 363 far 0 97 0 - 4.7-8.9 HA GLN 64 - QB ALA 363 far 0 85 0 - 6.2-15.4 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 6.8-8.9 HA TYR 52 - QB ALA 417 far 0 64 0 - 7.0-13.5 HA TYR 52 - QB ALA 63 far 0 100 0 - 7.9-10.1 HA TYR 52 - QB ALA 363 far 0 100 0 - 8.2-13.7 HA GLU 85 - QB ALA 363 far 0 63 0 - 8.4-10.8 HA GLU 85 - QB ALA 63 far 0 63 0 - 9.4-10.6 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 9.7-18.3 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 9.7-10.5 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): 2 out of 15 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 OK 31 60 73 71 2.8-4.5 1.8/2454=37, 2.5/2466=29...(5) HG2 PRO 58 - HA GLN 364 far 0 78 0 - 5.2-11.3 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 6.5-11.5 QG GLU 54 - HA TYR 52 far 0 53 0 - 6.8-7.4 QG GLU 125 - HA TYR 352 far 0 50 0 - 7.2-16.8 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 7.4-9.4 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 7.6-9.6 HG3 GLU 114 - HA GLN 364 far 0 95 0 - 7.6-11.9 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 8.3-12.1 HB VAL 119 - HA TYR 352 far 0 62 0 - 8.3-13.3 QG GLU 54 - HA TYR 352 far 0 53 0 - 8.6-12.1 QG GLU 125 - HA GLN 364 far 0 81 0 - 9.1-20.5 HB VAL 119 - HA TYR 52 far 0 62 0 - 9.7-11.6 HB VAL 119 - HA GLN 364 far 0 95 0 - 9.9-12.9 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 6 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 3.0-4.0 1337=95, 1.8/1339=76...(20) HB3 ASP 120 - HA GLN 364 far 5 99 5 - 3.9-10.1 HB3 ASP 120 - HA TYR 352 lone 0 68 43 0 3.9-12.9 HG2 GLN 64 - HA TYR 52 far 0 71 0 - 6.1-8.2 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.0-8.0 HA ARG 44 - HA GLN 64 far 0 99 0 - 9.3-10.8 Violated in 2 structures by 0.00 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 6 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 0 81 0 - 4.7-6.1 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.8-6.6 HD2 PRO 58 - HB2 GLN 364 far 0 60 0 - 6.9-12.1 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 7.4-9.4 HA ALA 63 - HB2 GLN 364 far 0 85 0 - 8.6-17.2 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 4 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 - 5.0-9.1 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 8.4-10.0 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 8.7-10.4 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 4 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 - 6.9-9.1 QB ARG 46 - HA LEU 65 far 0 78 0 - 7.0-8.1 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 3.0-3.8 2.1/793=81, 4.3=76...(16) QD2 LEU 68 - HA LEU 65 far 2 98 3 - 4.4-5.6 QD2 LEU 87 - HA LEU 65 far 0 76 0 - 5.3-6.1 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.5-4.0 2.1/793=77, 4.1=75...(17) QD1 LEU 87 + HA LEU 65 OK 67 93 100 72 3.1-3.8 179/3.0=24, 304/2386=23...(8) QD1 LEU 84 - HA LEU 65 far 0 93 0 - 6.6-7.4 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 8.0-10.0 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 9.4-10.6 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 3 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.9-3.0 793=100, 2.1/166=60...(15) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 8.8-10.3 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 4 87 5 - 4.7-6.6 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 8.8-11.8 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.5-11.1 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 - 6.3-8.3 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 8.7-10.4 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 8.9-11.0 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 5 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 4 76 5 - 4.3-6.2 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 6.1-7.7 QG2 VAL 119 - HB2 LEU 365 far 0 99 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.0-2.8 3.2=100 QD1 LEU 87 + HB2 LEU 65 OK 65 93 100 70 2.4-4.2 179/1.8=33, 167/3.0=24...(8) QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 5.9-8.1 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 6.4-7.8 QD1 LEU 65 - HB2 LEU 365 far 0 100 0 - 9.9-13.0 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 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.0-3.2 3.2=100 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 8.5-12.6 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 2.3-3.0 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 5.2-6.6 HA ALA 116 - HB3 LEU 365 far 0 99 0 - 8.7-12.5 HA ALA 116 - HB3 LEU 65 far 0 99 0 - 9.6-10.9 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 4 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 - 4.9-10.5 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.8-10.2 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 9.4-10.6 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 2.2-2.9 3.0=100 QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 4.8-6.3 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 6.3-7.9 QG2 VAL 119 - HB3 LEU 365 far 0 99 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 87 + HB3 LEU 65 OK 76 93 100 82 2.7-4.0 173/1.8=29, 304/302=24...(9) QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 6.2-8.1 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.3-3.2 3.2=100 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 8.9-12.1 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 8 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 QB ARG 66 - HA GLU 413 poor 13 58 60 39 2.7-4.6 185=16, 2.1/2417=9...(7) HB2 LYS 80 - HA ARG 66 far 0 96 0 - 5.5-8.2 QB ARG 66 - HA GLU 113 far 0 58 0 - 6.5-9.4 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.8-7.5 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 7.1-8.5 QB ARG 66 - HA ARG 366 far 0 100 0 - 7.1-13.4 HB2 LYS 80 - HA GLU 413 far 0 51 0 - 7.4-11.7 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 11 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.0-3.5 3.4=100 QG ARG 66 - HA GLU 413 poor 16 58 28 - 2.2-5.9 QG ARG 66 - HA ARG 366 far 0 100 0 - 6.3-13.3 QG ARG 66 - HA GLU 113 far 0 58 0 - 6.7-10.1 QB ALA 95 - HA GLU 413 far 0 40 0 - 7.7-10.6 QB ALA 43 - HA ARG 66 far 0 87 0 - 7.7-9.2 QB ALA 95 - HA GLU 113 far 0 40 0 - 7.9-10.0 QG ARG 74 - HA ARG 66 far 0 100 0 - 8.8-10.7 QB ALA 95 - HA ARG 66 far 0 81 0 - 9.0-10.2 QG ARG 48 - HA ARG 66 far 0 65 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 2 out of 12 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 2.0-4.4 3150/8234=69, 5.4=68...(14) HD2 ARG 66 + HA GLU 413 OK 25 58 65 66 2.8-7.1 1.8/1289=22, 1290=21...(8) HE2 LYS 80 - HA ARG 66 far 0 99 0 - 5.6-10.3 HA CYS 69 - HA ARG 66 far 0 65 0 - 5.6-6.3 HD2 ARG 66 - HA ARG 366 far 0 100 0 - 5.7-17.1 HD2 ARG 66 - HA GLU 113 far 0 58 0 - 6.1-13.5 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 6.7-8.0 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 7.8-9.6 HB2 PHE 92 - HA GLU 413 far 0 50 0 - 8.6-12.6 HA CYS 69 - HA GLU 413 far 0 31 0 - 9.6-12.7 HE2 LYS 80 - HA GLU 413 far 0 55 0 - 9.9-14.5 HD2 ARG 78 - HA ARG 66 far 0 68 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 3 out of 11 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLU 113 + QB ARG 366 OK 39 100 83 47 2.7-4.6 2417/2.1=13, 182=12...(7) HA LEU 62 + QB ARG 66 OK 26 85 48 64 3.8-4.5 211/941=23, 4.0/8209=22...(7) HD3 PRO 112 - QB ARG 66 far 0 99 0 - 5.0-8.0 HA LYS 80 - QB ARG 66 far 0 97 0 - 5.9-8.2 HA GLU 113 - QB ARG 66 far 0 100 0 - 6.5-9.4 HA LEU 62 - QB ARG 366 far 0 85 0 - 6.5-10.5 HA ARG 66 - QB ARG 366 far 0 100 0 - 7.1-13.4 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 7.4-8.6 HD3 PRO 58 - QB ARG 366 far 0 92 0 - 8.7-12.5 HA2 GLY 110 - QB ARG 366 far 0 85 0 - 9.3-12.2 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 8 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 66 - QB ARG 366 far 0 100 0 - 4.0-10.7 QB ALA 95 - QB ARG 66 far 0 81 0 - 7.5-8.6 QB ALA 43 - QB ARG 66 far 0 87 0 - 8.5-9.7 QG ARG 74 - QB ARG 66 far 0 100 0 - 9.1-11.1 QG ARG 48 - QB ARG 66 far 0 65 0 - 9.4-11.9 QB ALA 95 - QB ARG 366 far 0 81 0 - 9.4-11.2 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 6 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-3.2 3.3=100 HD2 ARG 66 - QB ARG 366 far 3 100 3 - 3.4-14.1 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 6.2-9.8 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 6.7-8.7 HA CYS 69 - QB ARG 66 far 0 65 0 - 7.1-7.6 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 8.9-10.9 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; 4.15 A increased from 3.32 A): 2 out of 10 assignments used, quality = 1.00: * HG2 GLU 67 + HA GLU 67 OK 100 100 100 100 3.7-4.2 3.9=100 HG3 GLU 60 + HA GLU 60 OK 70 70 100 100 3.1-4.1 4.2=97, 1.8/2227=80...(13) HG3 GLU 60 - HA GLU 360 far 4 70 5 - 3.5-13.0 HB2 PRO 58 - HA GLU 360 far 0 72 0 - 4.8-9.7 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.4-8.3 HG2 GLU 67 - HA GLU 360 far 0 91 0 - 7.7-19.0 HG2 GLU 114 - HA GLU 367 far 0 90 0 - 8.3-9.8 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 8.6-9.8 HG2 GLU 114 - HA GLU 360 far 0 78 0 - 8.9-13.8 HG2 GLN 101 - HA GLU 360 far 0 91 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 2 out of 16 assignments used, quality = 0.98: * HG3 GLU 67 + HA GLU 67 OK 98 100 100 98 3.0-3.6 3.9=76, 2468/3.0=47...(7) HG2 PRO 58 + HA GLU 360 OK 20 89 80 29 3.3-9.3 1621/1624=15, ~859=10, ~860=5 HB VAL 119 - HA GLU 360 far 4 78 5 - 4.0-11.7 HG3 GLU 113 - HA GLU 367 far 3 57 5 - 2.2-8.7 HB2 GLN 64 - HA GLU 360 far 0 49 0 - 4.7-16.0 HB2 GLN 64 - HA GLU 60 far 0 49 0 - 5.9-8.3 HG3 GLU 114 - HA GLU 367 far 0 90 0 - 6.5-8.9 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.0-9.1 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.4-8.1 HG3 GLU 113 - HA GLU 360 far 0 47 0 - 8.0-11.6 HG3 GLU 114 - HA GLU 360 far 0 78 0 - 8.7-14.1 HG3 GLU 67 - HA GLU 360 far 0 91 0 - 8.8-20.2 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 8.8-14.2 HG2 PRO 58 - HA GLU 367 far 0 99 0 - 8.9-15.4 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 9.6-11.2 QG GLU 54 - HA GLU 360 far 0 86 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 39 78 78 64 2.9-4.2 2.5/2488=40, 3.4/2516=35 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 5.2-7.1 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 2.3-3.4 803=96, 2.1/809=87...(11) HB2 GLU 113 - HA LEU 368 far 0 76 0 - 8.6-11.6 QG PRO 38 - HA LEU 68 far 0 99 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.89 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 3.2-3.9 2.1/809=91, 806=88...(11) Violated in 2 structures by 0.02 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 1.7-2.9 809=100, 2.1/194=52...(13) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.8-9.2 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 2.2-3.0 3.0=100 HA ALA 43 + HB2 LEU 68 OK 35 83 50 85 4.4-8.2 1582/3.2=51, ~2504=45, ~1633=44 HA GLU 114 - HB2 LEU 368 far 0 83 0 - 8.5-11.7 HD2 PRO 58 - HB2 LEU 368 far 0 73 0 - 9.0-17.9 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 9.0-12.5 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 3 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 9.2-13.1 HB2 GLU 113 - HB2 LEU 368 far 0 76 0 - 9.2-12.8 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 2.0-3.0 3.2=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 4 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-3.2 3.2=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 5.2-7.6 QG2 VAL 119 - HB2 LEU 368 far 0 92 0 - 9.2-13.8 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 2.3-2.6 3.0=100 HD3 ARG 44 - HA CYS 69 far 0 99 0 - 6.3-7.7 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 8.4-10.1 HG2 MET 83 - HA CYS 69 far 0 99 0 - 9.2-10.2 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 HG2 PRO 112 - HA CYS 69 far 0 63 0 - 9.5-11.6 HG3 GLN 64 - HA CYS 69 far 0 68 0 - 9.7-11.2 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 2.3-2.6 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 5.1-8.5 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 8.6-9.8 HD2 ARG 66 - HB2 CYS 369 far 0 65 0 - 9.9-19.6 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 4 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 - 7.1-9.1 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 8.6-10.4 HG2 GLN 59 - HB2 CYS 369 far 0 99 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.3-2.6 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 5.8-9.2 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 9.8-10.9 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 - 6.1-8.2 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 7.4-8.6 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.2-2.4 2.5=100 QG PRO 75 - HA ARG 70 far 0 99 0 - 4.1-5.2 QB GLU 76 - HA ARG 70 far 0 96 0 - 7.2-8.7 QB GLN 82 - HA ARG 70 far 0 83 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 2 out of 7 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 3.4-3.8 1.8/1193=71, 4.1=70...(14) ?HB3 LEU 73 + HA ARG 70 OK 43 59 98 75 2.1-4.2 997/314=69, 2678/2688=17 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.5-8.0 QB ALA 117 - HA ARG 370 far 0 99 0 - 8.1-11.9 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 8.1-8.8 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 8.7-11.2 QB ALA 63 - HA ARG 70 far 0 81 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 3.95 A increased from 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 3.3-3.8 3.0/1193=62, 5.1=47...(15) HA LEU 73 - HA ARG 70 far 0 99 0 - 4.9-5.8 Violated in 0 structures by 0.00 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 2.2-2.4 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 10 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.2 2.5=100 QB ALA 117 - QB ARG 370 far 0 99 0 - 5.3-9.2 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 6.1-6.6 QB ALA 63 - QB ARG 70 far 0 81 0 - 6.8-8.3 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 8.2-11.3 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 8.8-9.8 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 9.2-11.4 QB ALA 63 - QB ARG 370 far 0 81 0 - 9.7-16.0 QB ALA 117 - HB2 GLU 353 far 0 85 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 219 from c13no.peaks (3.98, 3.98, 59.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 71 + HA GLN 71 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 33 33 - 100 Peak 220 from c13no.peaks (2.14, 3.98, 59.02 ppm; 2.92 A): 1 out of 8 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.2-2.3 2.5=100 QB GLU 85 - HA GLN 82 far 0 45 0 - 3.5-4.1 HG3 MET 83 - HA GLN 82 far 0 56 0 - 6.5-7.2 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.0-8.7 QB GLU 67 - HA GLN 71 far 0 85 0 - 7.2-8.1 QB GLU 85 - HA GLN 382 far 0 45 0 - 8.9-13.6 QB GLU 114 - HA GLN 371 far 0 65 0 - 8.9-13.5 QG GLU 90 - HA GLN 82 far 0 59 0 - 9.8-13.1 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 2 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.7-3.7 1355=100, 271/2.9=65...(8) HA ARG 44 - HA GLN 71 far 0 65 0 - 9.0-10.0 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 13 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.3 2.5=100 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 4.8-8.8 HA GLN 59 - HB3 GLN 364 far 0 63 0 - 5.4-12.3 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 6.8-7.5 QA GLY 121 - HB3 GLN 364 far 0 90 0 - 7.2-9.9 QA GLY 127 - HB3 GLN 364 far 0 84 0 - 7.4-24.1 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 7.6-11.0 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 8.0-9.8 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 8.3-10.9 QA GLY 121 - QB GLN 371 far 0 100 0 - 8.3-14.5 HA ARG 46 - QB GLN 71 far 0 100 0 - 8.6-10.4 QA GLY 127 - QB GLN 371 far 0 97 0 - 9.6-27.7 HA PRO 112 - HB3 GLN 64 far 0 91 0 - 9.8-13.1 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 7 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.2-2.9 3.0=100 HB3 ASP 120 - HB3 GLN 364 far 0 82 0 - 6.4-9.3 HA ARG 44 - QB GLN 71 far 0 65 0 - 6.7-7.8 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.1-9.4 HB3 ASP 120 - QB GLN 371 far 0 95 0 - 8.2-17.4 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 8.9-10.6 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 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.8-2.9 3.0=100 QB PRO 40 + HA TRP 72 OK 49 65 100 74 2.4-3.8 220/50=58, 230/3.0=17...(5) HA ARG 44 - HA TRP 72 far 0 57 0 - 5.8-7.3 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 6.4-10.5 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 2.2-2.3 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 4 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 QB PRO 40 + HB2 TRP 72 OK 42 65 93 69 3.2-4.5 220/3.9=52, 227/3.0=17...(4) HA ARG 44 - HB2 TRP 72 poor 16 57 45 61 3.6-5.3 ~2643=24, ~703=19...(7) HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 7.1-10.6 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 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-2.8 3.0=100 ?HB3 LEU 73 + HA LEU 73 OK 88 92 100 96 2.6-3.0 239=46, 752/3.0=43...(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=94, 2.1/1783=89...(39) ?HB3 LEU 73 + HA LEU 73 OK 94 98 100 96 2.6-3.0 754/3.0=53, 8122/2648=49...(7) QD1 LEU 45 - HA LEU 73 far 0 63 0 - 9.2-11.5 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 2.2-3.9 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 27 39 100 68 2.6-3.0 1635/2648=21...(8) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.97: * QD2 LEU 73 + HA LEU 73 OK 97 99 98 100 1.9-3.4 1783=100, 2.1/1922=53...(32) Violated in 3 structures by 0.05 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-2.8 3.0=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.6-3.0 235=47, 3.0/752=44...(7) HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 5.7-7.5 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 3 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.4-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 91 98 100 93 1.8-1.8 754/4.0=45, 1931/3.2=41...(6) HG LEU 73 +?HB3 LEU 73 OK 85 92 100 92 2.3-2.9 2.1/1920=44, 1910=43...(7) 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 6 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 73 +?HB3 LEU 73 OK 88 92 100 96 2.0-2.5 1920=46, 2.1/243=40...(9) ?HB3 LEU 73 + HB2 LEU 73 OK 25 39 100 62 1.8-1.8 1777/3.2=20, 237/3.0=16...(7) HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 7.0-8.6 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 1.9-3.0 3.2=100 QD2 LEU 73 +?HB3 LEU 73 OK 85 89 100 95 1.9-3.2 2.1/1920=45, 2.1/1910=42...(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 5 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 76 - HA PRO 75 far 0 100 0 - 4.9-5.4 QB GLN 82 - HA PRO 75 far 0 96 0 - 5.5-7.1 QB ARG 70 - HA PRO 75 far 0 99 0 - 6.3-7.3 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 9.5-10.5 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 6 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 - 4.9-5.8 QB GLU 76 - QB PRO 75 far 0 100 0 - 4.9-5.2 QB GLN 82 - QB PRO 75 far 0 96 0 - 5.2-6.6 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 7.3-8.3 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 8.1-12.0 Violated in 0 structures by 0.00 A. Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + HA GLU 76 OK 100 100 - 100 Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.2-2.2 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.2-4.4 QB ARG 70 - HA GLU 76 far 0 96 0 - 8.8-9.8 QB GLN 82 - HA GLU 76 far 0 99 0 - 9.1-10.6 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 2.3-2.7 3.0=100 HB2 MET 83 - HA VAL 77 far 0 60 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.0-2.5 672=100, 2763/3.0=37...(8) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 3.1-3.2 3.2=85, 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 3.1-3.2 3.2=85, 2.1/672=63...(9) QG1 VAL 77 + HA VAL 77 OK 86 89 100 97 2.0-2.5 672=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 2.3-2.7 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 8.0-8.9 HB2 SER 79 - HB VAL 77 far 0 83 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 8.9-10.8 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 2.4-2.4 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 6 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.7-3.1 3.8=82, 2816/3.0=64...(15) QE MET 83 - HA ARG 78 far 0 100 0 - 4.5-5.2 QD LYS 80 - HA ARG 78 far 0 65 0 - 6.5-8.6 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 9.1-9.9 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 3.8-4.8 5.0=89, 3.0/272=86...(14) HE2 LYS 80 - HA ARG 78 far 0 87 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 4.4-4.7 5.0=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 2.4-2.4 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 2.3-3.0 3.0=100 QE MET 83 + HB2 ARG 78 OK 96 100 98 98 3.9-4.6 1645/1.8=76, 1642/4.0=44...(10) QD LYS 80 - HB2 ARG 78 far 0 65 0 - 6.6-8.6 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 7.8-9.4 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 8.1-9.3 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 9.6-10.5 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.5 4.0=100 HE2 LYS 80 - HB2 ARG 78 far 0 87 0 - 6.7-8.6 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 2.4-2.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 79 + HA SER 79 OK 100 100 - 100 Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-2.7 3.0=100 QB ARG 66 - HA LYS 80 far 0 96 0 - 5.9-8.2 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.99: * HG2 LYS 80 + HA LYS 80 OK 99 100 100 99 3.1-3.8 1.8/730=74, 4.2=72...(8) QB ALA 43 - HA LYS 80 far 0 95 0 - 10.0-11.1 Violated in 1 structures by 0.00 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 4.16 A increased from 3.70 A): 2 out of 6 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 2.6-4.3 741=87, 2.5/730=75...(18) QB LEU 84 + HA LYS 80 OK 91 93 100 98 3.6-4.6 2.5/2861=63, 8248=48...(11) HG2 ARG 70 - HA LYS 80 far 0 100 0 - 5.0-7.4 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 5.7-8.7 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 8.6-9.9 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 3 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.4-4.6 727=100, 2.5/741=78...(17) HD2 ARG 78 - HA LYS 80 far 2 87 3 - 4.1-7.7 HD2 ARG 66 - HA LYS 80 far 0 99 0 - 6.4-9.8 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 5 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-2.7 3.0=100 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.5-8.2 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.5-7.5 HA GLU 113 - HB2 LYS 380 far 0 99 0 - 7.4-11.7 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 2 out of 7 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 99 100 100 99 2.2-3.5 3.4=78, 2.5/2868=37...(17) QB LEU 84 + HB2 LYS 80 OK 24 93 35 74 3.4-5.4 2.5/2860=30, ~2849=21...(8) HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 4.3-7.5 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 8.1-11.1 QD LYS 80 - HB2 LYS 380 far 0 100 0 - 9.5-16.4 QB LEU 84 - HB2 LYS 380 far 0 93 0 - 9.7-13.4 Violated in 4 structures by 0.02 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.9-4.0 5.0=100 HD2 ARG 66 - HB2 LYS 80 far 12 99 13 - 4.5-10.1 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 6.1-10.4 HD2 ARG 66 - HB2 LYS 380 far 0 99 0 - 8.6-18.0 HE2 LYS 80 - HB2 LYS 380 far 0 100 0 - 9.5-16.6 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 - 4.2-6.7 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.0-5.5 QG PRO 75 - HA GLU 81 far 0 65 0 - 6.4-8.6 HB2 GLU 113 - HA GLU 381 far 0 100 0 - 6.9-10.1 HB2 GLU 113 - HA GLU 81 far 0 100 0 - 7.9-10.9 QB GLN 82 - HA GLU 381 far 0 92 0 - 8.3-11.5 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 5 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.6-2.9 3.0=100 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 4.4-7.9 HB3 GLU 113 - HA GLU 381 far 0 81 0 - 7.0-9.7 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 8.9-12.0 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 9.1-10.9 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): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.2-4.0 4.1=92, 1.8/1375=78...(13) HG2 GLU 85 + HA GLU 81 OK 28 65 100 43 4.0-4.4 1085/2916=22, 2906=18 HG2 GLU 81 - HA GLU 381 far 0 100 0 - 4.6-9.0 QG GLN 82 - HA GLU 81 far 0 63 0 - 4.7-6.4 QG GLN 82 - HA GLU 381 far 0 63 0 - 7.8-12.6 HG2 GLU 85 - HA GLU 381 far 0 65 0 - 8.1-11.7 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 16 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 far 14 81 18 - 3.6-8.5 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 4.2-6.7 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.6-7.7 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.7-6.2 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 6.6-9.8 HA GLU 81 - HB2 GLU 413 far 0 67 0 - 6.9-10.1 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 7.4-10.5 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 7.6-9.7 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 7.8-8.5 HA GLU 81 - HB2 GLU 113 far 0 67 0 - 7.9-10.9 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 8.1-11.8 HA GLU 54 - HB3 GLU 360 far 0 97 0 - 8.1-10.6 HD2 PRO 97 - HB3 GLU 360 far 0 86 0 - 8.4-10.3 HD3 PRO 112 - HB2 GLU 413 far 0 37 0 - 8.8-12.2 QA GLY 128 - HB3 GLU 360 far 0 96 0 - 9.5-18.5 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 19 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 GLU 381 far 5 100 5 - 2.2-6.5 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 6.2-13.9 HG LEU 122 - HB3 GLU 360 far 0 96 0 - 6.4-14.2 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 6.6-11.3 HB3 GLU 113 - HB2 GLU 381 far 0 81 0 - 7.2-10.5 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 7.3-13.4 HB3 GLU 125 - HB3 GLU 360 far 0 96 0 - 7.6-16.8 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.7-8.9 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 7.8-12.0 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 8.2-11.8 HB3 GLU 81 - HB2 GLU 413 far 0 67 0 - 8.4-11.9 HB2 LEU 65 - HB3 GLU 360 far 0 95 0 - 8.8-15.8 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 9.4-14.8 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 9.6-12.6 HB3 ARG 103 - HB3 GLU 360 far 0 70 0 - 9.8-16.1 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 9.8-11.6 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 3.17 A increased from 2.82 A): 2 out of 15 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 60 + HB3 GLU 60 OK 92 92 100 100 2.2-3.0 3.0=100 HG2 GLU 81 - HB2 GLU 381 far 15 100 15 - 2.8-7.0 HG2 GLU 60 - HB3 GLU 360 far 9 92 10 - 1.7-13.6 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 4.0-5.5 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 4.4-7.4 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 5.0-6.0 HB2 PRO 58 - HB3 GLU 360 far 0 68 0 - 5.0-8.8 QG GLN 82 - HB2 GLU 381 far 0 63 0 - 6.0-10.9 HG2 GLU 85 - HB2 GLU 381 far 0 65 0 - 6.1-10.3 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 6.5-8.4 HG2 GLU 81 - HB2 GLU 113 far 0 67 0 - 7.8-12.9 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 8.3-10.6 QG GLN 107 - HB3 GLU 360 far 0 75 0 - 9.0-16.7 HG2 GLU 81 - HB2 GLU 413 far 0 67 0 - 9.3-12.0 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 10 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.6-2.9 3.0=100 HA GLU 81 - HB3 GLU 381 far 0 100 0 - 4.4-7.9 HA GLU 81 - HB3 GLU 413 far 0 47 0 - 7.0-9.7 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 7.2-10.4 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 7.2-7.4 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 7.5-9.5 HD3 PRO 112 - HB3 GLU 413 far 0 25 0 - 8.2-11.9 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 8.9-12.0 HD3 PRO 112 - HB3 GLU 381 far 0 65 0 - 8.9-13.1 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 9.2-9.9 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 19 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 HB2 GLU 81 - HB3 GLU 381 far 5 100 5 - 2.2-6.5 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 3.4-5.0 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.6-5.7 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.5-6.0 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 6.2-10.3 HB2 GLU 81 - HB3 GLU 413 far 0 47 0 - 7.2-10.5 QG PRO 75 - HB3 GLU 413 far 0 25 0 - 7.4-11.4 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 7.8-11.1 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 7.8-9.9 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 7.8-12.0 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.9-9.2 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 8.2-11.8 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 8.3-12.4 HB2 GLU 113 - HB3 GLU 381 far 0 100 0 - 8.4-11.9 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 9.4-14.8 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 9.6-11.4 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 9.9-13.5 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 14 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 81 - HB3 GLU 381 far 18 100 18 - 3.1-7.9 HG2 GLU 76 - HB2 ARG 74 poor 16 43 38 - 2.7-4.3 QG GLN 82 - HB3 GLU 81 far 8 63 13 - 3.6-6.5 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 4.5-6.1 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 5.4-6.5 QG GLN 82 - HB3 GLU 381 far 0 63 0 - 5.6-12.0 HG2 GLU 85 - HB3 GLU 381 far 0 65 0 - 6.5-11.9 HG2 GLU 60 - HB3 GLU 413 far 0 43 0 - 8.7-15.2 HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 8.9-14.0 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 9.4-12.5 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 9.5-12.1 HG2 GLU 81 - HB3 GLU 413 far 0 47 0 - 9.7-12.4 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 9.8-11.7 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 14 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.2-2.4 2.5=100 QB ARG 70 - HA GLN 71 far 3 43 8 - 4.0-4.2 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 5.0-5.7 HG LEU 93 - HA LEU 89 far 0 82 0 - 5.3-8.5 HB2 GLU 81 - HA GLN 382 far 0 92 0 - 5.8-10.4 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 6.3-7.3 QG PRO 75 - HA GLN 71 far 0 53 0 - 6.4-7.2 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 7.1-7.9 QB GLU 76 - HA GLN 71 far 0 56 0 - 7.5-8.4 QG PRO 75 - HA GLN 82 far 0 96 0 - 8.3-10.3 QB GLN 82 - HA GLN 382 far 0 100 0 - 9.1-14.1 HB2 GLU 113 - HA GLN 371 far 0 45 0 - 9.4-14.2 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 9.5-11.8 QB ARG 70 - HA GLN 82 far 0 83 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 2 out of 12 assignments used, quality = 0.93: * QG GLN 82 + HA GLN 82 OK 85 100 100 85 2.2-3.3 3.5=76, 1056/2.9=35, ~1354=3 HG3 GLN 71 + HA GLN 71 OK 54 59 100 93 2.6-3.7 4.2=44, 272/2.9=43...(7) HG2 GLU 81 - HA GLN 82 far 3 63 5 - 3.7-6.0 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.2-5.5 HG2 GLU 81 - HA GLN 382 far 0 63 0 - 6.0-11.9 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 6.5-8.5 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 6.5-11.9 HG2 GLU 113 - HA LEU 389 far 0 62 0 - 7.6-11.6 QG GLN 82 - HA GLN 382 far 0 100 0 - 8.2-15.8 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 8.9-11.5 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 9.5-11.8 HG3 GLN 59 - HA GLN 371 far 0 59 0 - 9.7-20.1 Violated in 0 structures by 0.00 A. Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.2-2.4 2.5=100 HA GLN 82 - QB GLN 382 far 0 100 0 - 9.1-14.1 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 4 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 81 - QB GLN 82 far 11 63 18 - 3.3-5.7 HG2 GLU 81 - QB GLN 382 far 0 63 0 - 6.0-10.9 QG GLN 82 - QB GLN 382 far 0 100 0 - 7.9-13.9 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 GLU 81 - HA MET 83 far 0 100 0 - 7.2-8.7 HB VAL 77 - HA MET 83 far 0 60 0 - 8.3-10.5 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 2.4-2.6 3.9=100 HB2 CYS 69 - HA MET 83 far 0 99 0 - 7.3-9.0 HD3 ARG 44 - HA MET 83 far 0 95 0 - 8.8-11.4 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 2.7-3.0 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 3.0-3.0 2.9=100 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 5.9-7.8 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 315 from c13no.peaks (3.76, 3.76, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 316 from c13no.peaks (1.76, 3.76, 59.70 ppm; 3.14 A): 1 out of 9 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.2-2.4 2.5=100 QE MET 83 - HA LEU 84 far 0 87 0 - 4.3-5.0 QD LYS 80 - HA LEU 84 far 0 93 0 - 5.0-8.4 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 6.2-6.7 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 6.8-8.3 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 8.3-11.0 HG LEU 89 - HA LEU 84 far 0 73 0 - 9.0-10.2 QB ARG 48 - HA LEU 84 far 0 65 0 - 9.1-10.9 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): 3 out of 5 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.5-3.7 321/2.5=88, 812=82...(11) HG LEU 87 + HA LEU 84 OK 97 97 100 100 1.8-3.8 2.1/3123=76, 2.1/3124=60...(13) HG LEU 86 + HA LEU 84 OK 33 95 48 73 3.8-6.5 3075/383=29...(7) HG3 PRO 112 - HA LEU 84 far 0 100 0 - 7.7-9.2 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 8.2-9.3 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 5 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 84 OK 99 100 100 99 2.1-3.3 3123=76, 3117/2.5=44...(12) * QD1 LEU 84 + HA LEU 84 OK 99 100 100 99 1.8-2.5 816=63, 1080/2.9=45...(14) QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.8-7.9 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.4 2.5=100 HA LYS 80 - QB LEU 84 poor 17 65 33 78 3.6-4.6 2861/2.5=24, 387/1079=23...(11) HA LEU 62 - QB LEU 84 far 0 87 0 - 6.2-8.0 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 7 assignments used, quality = 0.97: * HG LEU 84 + QB LEU 84 OK 97 100 100 97 2.2-2.4 2.5=90, 812/2.5=20...(12) HG LEU 87 - QB LEU 84 far 0 97 0 - 3.3-5.4 HG LEU 86 - QB LEU 84 far 0 95 0 - 5.0-7.6 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 5.4-7.0 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 7.7-8.8 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 7.7-9.2 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.6 2.5=100 QD1 LEU 87 + QB LEU 84 OK 81 100 83 98 2.3-3.6 3117=51, 2.1/3114=49...(19) QD1 LEU 65 - QB LEU 84 far 0 93 0 - 5.6-6.6 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 7.6-8.4 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 10 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 4.6-5.7 QG GLU 90 - HA GLU 85 far 0 89 0 - 6.7-9.4 HG3 MET 83 - HA GLU 85 far 0 65 0 - 7.9-9.0 QB GLU 114 - HA GLU 85 far 0 98 0 - 8.1-10.2 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 8.5-10.0 QB GLU 85 - HA GLU 385 far 0 100 0 - 8.8-12.6 QB GLU 67 - HA GLU 385 far 0 100 0 - 9.3-14.0 HB2 PRO 112 - HA GLU 385 far 0 71 0 - 9.5-11.8 QB GLU 67 - HA GLU 85 far 0 100 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.68 A increased from 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 85 + HA GLU 85 OK 100 100 100 100 3.5-3.6 1389=100, 1.8/1390=65...(6) HB2 LEU 89 - HA GLU 85 lone 0 99 70 0 3.3-4.6 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 4.11 A increased from 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 85 + HA GLU 85 OK 100 100 100 100 3.8-3.9 4.1=100 HG2 GLU 81 - HA GLU 85 far 0 65 0 - 6.1-9.1 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 7.4-9.8 HG2 GLU 81 - HA GLU 385 far 0 65 0 - 9.4-13.3 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 5 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.2-2.2 2.5=100 HA ALA 63 - QB GLU 385 far 0 63 0 - 8.4-10.4 HA GLU 114 - QB GLU 85 far 0 93 0 - 8.7-10.0 HA GLU 85 - QB GLU 385 far 0 100 0 - 8.8-12.6 HA ALA 63 - QB GLU 85 far 0 63 0 - 9.0-10.7 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 5 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.2-2.3 2.5=100 HG2 GLU 81 - QB GLU 85 far 8 65 13 - 3.6-6.6 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 6.1-8.3 HG2 GLU 81 - QB GLU 385 far 0 65 0 - 6.4-10.6 HG2 GLU 85 - QB GLU 385 far 0 100 0 - 8.7-13.3 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 9 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-2.4 3.0=100 HG3 ARG 103 + HA ARG 103 OK 48 49 100 98 2.6-3.4 3544=63, 2.5/3552=42...(15) QB LEU 84 - HA LEU 86 far 0 98 0 - 6.4-6.8 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 8.1-11.1 QE MET 83 - HA LEU 86 far 0 98 0 - 8.1-8.5 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.4-11.6 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 9.6-10.4 QB ARG 48 - HA LEU 86 far 0 87 0 - 9.7-12.2 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 9 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 3.2-3.8 4.3=76, 2.1/827=64...(13) HG2 ARG 103 + HA ARG 103 OK 38 38 100 100 3.6-3.8 1.8/3544=84, 4.2=81...(15) HG LEU 87 - HA LEU 86 far 0 100 0 - 5.2-7.2 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 6.4-13.6 HB ILE 100 - HA ARG 103 far 0 65 0 - 7.4-8.1 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 7.5-8.9 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 7.8-10.8 HG LEU 84 - HA LEU 86 far 0 95 0 - 8.1-9.2 QB ARG 48 - HA LEU 86 far 0 76 0 - 9.7-12.2 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 3.9-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.68 A increased from 3.10 A): 3 out of 9 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 3.1-3.6 827=84, 3077/3.0=50...(12) QD1 LEU 122 + HA ARG 103 OK 45 49 100 91 3.2-4.0 3994/2.9=33...(16) QD2 LEU 122 + HA ARG 103 OK 21 47 50 90 3.3-4.5 4008/3552=33, ~3994=26...(15) QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.4-4.6 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 4.8-7.1 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.7-6.3 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 7.1-8.5 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 8.3-9.0 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 2.2-2.4 3.0=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 5 assignments used, quality = 1.00: * HG LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 87 - HB2 LEU 86 far 0 100 0 - 5.4-7.4 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 8.4-9.6 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 9.6-10.5 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 9.8-12.8 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 2.1-2.5 3.2=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 2.2-3.2 3.2=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 6.4-8.6 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 8.8-10.0 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 9.6-12.3 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 2 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-2.5 3.0=100 HB VAL 88 - HA LEU 87 far 0 100 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 4.17 A increased from 3.51 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 3.6-4.3 4.2=95, 2.1/847=81...(13) HG LEU 86 + HA LEU 87 OK 94 100 95 99 3.5-5.4 3076/2.9=56, ~3052=40...(13) QB ARG 48 - HA LEU 87 far 0 68 0 - 5.7-8.2 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 6.5-7.3 HG LEU 84 - HA LEU 87 far 0 97 0 - 7.7-9.6 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 9.1-9.8 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 6 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.2-3.7 3.9=94, 2.1/847=71...(12) QD2 LEU 89 - HA LEU 87 far 0 100 0 - 6.2-6.8 QD1 LEU 65 - HA LEU 87 far 0 93 0 - 6.5-7.7 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 6.8-7.3 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 3.3-4.0 3.9=100 HG LEU 65 - HA LEU 87 far 0 76 0 - 6.5-9.5 Violated in 1 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 2.3-2.5 3.0=100 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 7.6-9.2 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 6 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.4-2.7 3.0=100 HG LEU 86 + HB2 LEU 87 OK 85 100 95 90 2.9-4.5 2.1/3052=55...(9) QB ARG 48 - HB2 LEU 87 far 0 68 0 - 5.8-8.3 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 6.0-8.5 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 6.8-7.7 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 3.1-3.2 3.2=100 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 5.4-6.2 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 7.2-8.5 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 7.7-10.8 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-2.5 3.2=100 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HA VAL 88 far 0 100 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.1 3.2=100 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 9.7-10.4 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 3 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 361 from c13no.peaks (3.94, 3.94, 59.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 89 + HA LEU 89 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 67 67 - 100 Peak 362 from c13no.peaks (2.27, 3.94, 59.00 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 85 + HA GLN 82 OK 43 80 100 53 3.2-3.8 ~1057=28, 3037/385=27...(4) HG3 GLU 114 - HA LEU 89 far 0 100 0 - 5.9-7.6 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 6.8-8.1 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 8.0-9.1 HB2 GLN 64 - HA LEU 89 far 0 89 0 - 9.1-12.4 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 11 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 3.3-3.9 2.1/856=89, 4.3=73...(9) QB LEU 84 - HA GLN 82 far 0 54 0 - 5.3-6.3 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 5.4-7.1 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 5.5-6.3 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 6.3-8.8 QB LEU 84 - HA LEU 89 far 0 73 0 - 6.9-7.8 QD LYS 80 - HA GLN 82 far 0 77 0 - 7.9-9.1 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 7.9-12.0 QD LYS 80 - HA GLN 382 far 0 77 0 - 8.2-11.7 HG LEU 89 - HA GLN 82 far 0 83 0 - 8.9-11.2 Violated in 2 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 4.09 A increased from 3.45 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 3.4-4.1 859=100, 2.1/856=94...(8) QD2 LEU 93 - HA LEU 89 far 0 87 0 - 5.0-7.6 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 7.2-9.5 HG LEU 73 - HA GLN 82 far 0 54 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.9-2.6 856=100, 3184/3.0=56...(11) QD1 LEU 65 - HA LEU 89 far 0 90 0 - 4.0-4.7 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 5.4-6.4 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 5.5-6.1 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 7.7-8.7 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 8.8-9.5 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 9.1-10.1 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 5 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 7.4-9.0 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 8.0-9.1 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 8.9-10.1 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 367 from c13no.peaks (2.27, 2.27, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 89 + HB2 LEU 89 OK 100 100 - 100 Peak 368 from c13no.peaks (1.73, 2.27, 42.58 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 6.3-7.5 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 6.4-7.5 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 9.1-14.4 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 369 from c13no.peaks (0.81, 2.27, 42.58 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-2.4 3.2=100 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 6.9-9.2 HG LEU 73 - HB2 LEU 89 far 0 73 0 - 9.0-11.7 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 4 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.1-6.3 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 5.7-6.8 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 7.9-8.9 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 2 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.3-2.5 2.5=100 HG3 GLN 59 - HA GLU 390 far 0 78 0 - 9.9-14.6 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 5 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-2.8 3.5=100 QB GLU 85 - HA GLU 90 far 0 89 0 - 8.0-9.2 QB GLU 114 - HA GLU 90 far 0 68 0 - 8.4-9.9 HB2 LEU 118 - HA GLU 90 far 0 85 0 - 9.2-12.5 QB GLN 59 - HA GLU 390 far 0 57 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 375 from c13no.peaks (2.47, 2.47, 30.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + QB GLU 90 OK 100 100 - 100 Peak 376 from c13no.peaks (2.14, 2.47, 30.18 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QB GLU 85 - QB GLU 90 far 0 89 0 - 6.9-8.1 HG3 MET 83 - QB GLU 90 far 0 97 0 - 9.3-11.0 QB GLU 114 - QB GLU 90 far 0 68 0 - 9.4-10.5 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 91 + HA GLN 91 OK 100 100 - 100 Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 5.8-6.4 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 3 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 3.4-3.8 3.8=100 HG LEU 87 - HA GLN 91 far 0 60 0 - 7.6-8.4 QB ARG 66 - HA GLN 91 far 0 76 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 73 76 100 96 3.8-4.4 ~413=41, ~420=40...(9) HA PRO 112 - QB GLN 91 far 0 97 0 - 6.3-7.4 HA ARG 46 - QB GLN 91 far 0 97 0 - 7.8-9.1 HA GLN 59 - QB GLN 91 far 0 93 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.2 2.5=100 HG LEU 87 - QB GLN 91 far 0 60 0 - 4.7-5.5 QB ARG 66 - QB GLN 91 far 0 76 0 - 6.4-7.7 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.7-10.0 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 8.2-8.9 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 3 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 92 far 0 95 0 - 6.8-11.4 HA CYS 69 - HA PHE 92 far 0 93 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 88 95 100 93 2.6-3.4 3744/3185=45, 108/2.7=37...(10) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.4-5.6 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 8.1-8.6 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 GLN 101 - HA LEU 93 far 6 83 8 - 3.5-6.3 HG LEU 118 - HA LEU 93 far 0 100 0 - 6.6-7.9 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 7.6-8.4 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 8.2-9.6 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 8.6-10.4 HG LEU 122 - HA LEU 93 far 0 100 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.6-3.6 874=92, 2.1/881=82...(15) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 6.0-8.3 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.2-10.3 HB3 GLU 60 - HA LEU 93 far 0 99 0 - 8.6-12.1 HB3 GLU 60 - HA LEU 393 far 0 99 0 - 8.9-10.7 QB GLU 54 - HA LEU 93 far 0 81 0 - 9.3-13.2 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 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-3.8 877=100, 2.1/881=87...(15) QD1 LEU 118 - HA LEU 93 far 12 100 13 - 4.3-6.8 HB3 LEU 96 - HA LEU 93 far 0 92 0 - 4.7-6.6 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 6.4-8.5 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.7-2.1 881=100, 2.1/389=51...(19) QD1 LEU 89 - HA LEU 93 far 0 87 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-2.9 3.0=100 HA2 GLY 94 - HB2 LEU 93 far 0 100 0 - 4.8-6.1 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 7.7-10.0 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 3 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 5.3-8.6 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-2.6 3.2=100 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 4.5-7.4 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 6.0-9.5 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 6.8-7.5 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.5-3.2 3.2=100 QD1 LEU 89 - HB2 LEU 93 far 4 87 5 - 4.1-7.5 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 3 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - HA ALA 95 far 0 99 0 - 7.9-10.2 QB ALA 95 - HA ALA 395 far 0 100 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 95 - QB ALA 395 far 0 100 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLN 101 - HA PRO 98 far 2 71 3 - 3.8-6.2 QG GLN 105 - HA PRO 98 far 0 100 0 - 6.5-8.3 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 6 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 93 - HA PRO 98 far 0 99 0 - 6.8-10.3 QB GLU 54 - HA PRO 98 far 0 60 0 - 7.2-11.4 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.3-8.8 HB VAL 104 - HA PRO 98 far 0 76 0 - 9.5-10.3 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 0 97 0 - 4.2-4.4 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 6.3-7.4 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 407 from c13no.peaks (2.40, 2.40, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 408 from c13no.peaks (1.99, 2.40, 32.61 ppm; 2.66 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 7.8-11.9 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.2-10.3 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 9.4-12.9 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 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 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 7 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 99 - HB3 PRO 98 far 0 97 0 - 5.6-5.7 HA ARG 103 - HB VAL 104 far 0 53 0 - 6.0-6.3 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 6.6-7.8 HA ALA 102 - HB VAL 104 far 0 37 0 - 7.3-7.8 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.9-10.3 HA PRO 98 - HB VAL 104 far 0 74 0 - 9.5-10.3 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 8 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 4.7-8.2 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 5.5-8.2 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 5.8-8.0 QG GLN 105 - HB VAL 104 far 0 74 0 - 5.9-7.4 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 7.7-10.1 HG2 GLU 60 - HB VAL 404 far 0 72 0 - 7.8-12.1 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 116 - HB VAL 104 far 0 41 0 - 5.1-7.1 Violated in 2 structures by 0.01 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 10 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 GLU 125 - HA GLU 99 far 5 95 5 - 3.0-16.8 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 5.7-8.6 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.7-6.7 QB GLU 54 - HA GLU 99 far 0 63 0 - 6.0-10.9 HG LEU 68 - HA PHE 50 far 0 84 0 - 6.0-8.6 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.8-6.9 QG PRO 126 - HA GLU 99 far 0 78 0 - 7.5-17.9 QB GLU 54 - HA PHE 350 far 0 47 0 - 9.7-16.7 HB3 PRO 97 - HA PHE 50 far 0 79 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.5-3.3 1411=100, 243/3.6=39...(6) HG3 GLU 60 - HA PHE 50 far 0 72 0 - 6.7-9.8 HG3 GLU 60 - HA PHE 350 far 0 72 0 - 8.7-19.0 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 9.6-20.2 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 5 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 4.1-4.7 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.5 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.3-7.9 HD2 PRO 112 - HB2 GLU 413 far 0 45 0 - 8.7-12.2 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 4 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 6.8-9.9 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 7.5-17.6 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 7.8-10.8 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 2.9-3.0 3.0=100 HG2 ARG 103 + HA ILE 100 OK 82 87 98 96 2.8-4.2 3548=69, 1.8/3549=57...(9) HG2 ARG 123 - HA ILE 100 far 12 99 13 - 3.8-6.7 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 6.0-11.8 HB3 GLU 53 - HA ILE 100 far 0 73 0 - 9.7-14.1 HB3 GLU 53 - HA ILE 400 far 0 73 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.1-2.5 3.2=94, 3.2/424=37...(24) QD1 ILE 100 + HA ILE 100 OK 51 83 63 98 2.5-3.8 2.1/424=48, 4.1=42...(17) QQG VAL 104 - HA ILE 100 poor 16 63 25 - 3.5-4.2 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 4.3-5.2 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 2.3-3.9 3482=93, 1.8/424=82...(18) HB3 LEU 122 - HA ILE 100 far 10 99 10 - 4.4-6.4 QB ALA 63 - HA ILE 400 far 0 63 0 - 9.6-11.4 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 2.3-3.0 2734=87, 1.8/423=67...(18) Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 4 out of 5 assignments used, quality = 0.97: QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.1-2.5 3.2=94, 3.2/424=37...(23) * QD1 ILE 100 + HA ILE 100 OK 62 100 63 99 2.5-3.8 2732=48, 2.1/424=48...(17) QD2 LEU 122 + HA ILE 100 OK 34 96 75 47 1.8-6.1 2.1/4005=26...(7) QD1 LEU 122 + HA ILE 100 OK 22 97 45 52 2.9-4.3 4005=26, 3994/238=11...(7) QQG VAL 104 - HA ILE 100 poor 16 99 25 65 3.5-4.2 3.3/737=27, 1211/3497=14...(8) 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 2.9-3.0 3.0=100 HA PHE 92 - HB ILE 100 far 0 87 0 - 9.3-11.0 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): 4 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 82 83 100 98 2.2-3.2 3.2=78, 2732/3.0=27...(17) HB3 LEU 96 + HB ILE 100 OK 77 83 100 93 1.4-2.3 3.2/3463=25, 3.2/3464=24...(21) QQG VAL 104 + HB ILE 100 OK 27 63 70 61 3.2-4.2 3591/3463=16, ~1676=14...(9) QD2 LEU 118 - HB ILE 100 far 0 92 0 - 8.7-10.0 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 3 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 6.6-9.4 QB ALA 63 - HB ILE 400 far 0 63 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 3 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.2-3.2 3.2=78, 2732/3.0=32...(17) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QQG VAL 104 + HB ILE 100 OK 49 99 70 70 3.2-4.2 3591/3463=25...(9) QD2 LEU 122 - HB ILE 100 far 0 96 0 - 3.8-7.7 QD1 LEU 122 - HB ILE 100 far 0 97 0 - 3.8-6.4 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLN 101 + HA GLN 101 OK 99 100 100 99 2.9-3.5 4089=62, 1.8/434=52...(22) HB3 PRO 58 - HA GLN 101 far 0 87 0 - 6.7-8.6 QB GLU 99 - HA GLN 101 far 0 97 0 - 7.3-7.6 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 8.0-8.7 HB2 GLU 125 - HA GLN 101 far 0 100 0 - 8.8-16.3 Violated in 0 structures by 0.00 A. Peak 434 from c13no.peaks (2.37, 3.56, 60.67 ppm; 3.81 A increased from 3.59 A): 1 out of 4 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.2-3.8 656=81, 1.8/4089=76...(20) HB2 PRO 58 - HA GLN 101 far 0 63 0 - 6.2-8.4 QG GLU 99 - HA GLN 101 far 0 65 0 - 6.5-7.2 HG3 GLU 60 - HA GLN 401 far 0 97 0 - 9.8-13.0 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 2 assignments used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLN 101 - HB2 GLU 125 far 0 84 0 - 8.8-16.3 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; 3.04 A increased from 2.86 A): 1 out of 7 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 100 2.3-3.0 3.0=100 QG GLU 99 - HB2 GLU 125 far 1 49 3 - 2.7-14.6 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.5-7.1 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 7.0-10.5 HG3 GLU 60 - HB2 GLU 425 far 0 78 0 - 7.6-16.9 HG2 GLU 67 - HB2 GLU 425 far 0 80 0 - 9.5-23.3 HG2 GLN 101 - HB2 GLU 125 far 0 80 0 - 9.9-18.9 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 2 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 9.0-11.5 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 4 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 99 - QB ALA 102 far 6 85 8 - 3.0-3.8 HA PRO 98 - QB ALA 102 far 0 60 0 - 3.2-4.3 HA ARG 74 - QB ALA 42 far 0 67 0 - 9.8-11.5 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 8 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.4-3.0 3.0=100 QB GLN 82 - HA LEU 86 far 0 69 0 - 6.4-7.5 HG LEU 93 - HA ARG 103 far 0 100 0 - 7.8-9.9 QB ARG 123 - HA ARG 103 far 0 78 0 - 8.3-9.5 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 8.6-16.8 QB GLU 54 - HA ARG 103 far 0 78 0 - 9.4-15.2 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 9.6-10.5 HB2 GLU 81 - HA LEU 386 far 0 54 0 - 10.0-14.6 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 9 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 4.8-13.6 HG LEU 122 - HA ARG 103 far 0 85 0 - 5.8-6.7 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 6.4-13.0 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 6.9-8.4 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 9.0-10.8 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 9.1-10.2 HG LEU 118 - HA ARG 103 far 0 85 0 - 9.2-10.4 HB2 LEU 93 - HA ARG 103 far 0 92 0 - 9.9-11.2 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 4 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.9-2.4 3552=99, 2.5/3544=74...(14) QD ARG 124 - HA ARG 103 far 0 76 0 - 7.4-13.2 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.5-10.6 HA LEU 73 - HA LEU 86 far 0 65 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 7.2-9.6 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.87: * HG2 ARG 103 + HB2 ARG 103 OK 87 100 100 87 2.3-2.5 3.0=64, 3564/3.9=17...(12) HB2 LEU 122 - HB2 ARG 103 far 16 92 18 - 2.7-5.6 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 4.7-6.2 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 5.1-8.0 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 3 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.4-3.3 3.4=100 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 6.7-11.6 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 5.4-6.6 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 7.1-7.9 QB ARG 123 - HA VAL 104 far 0 99 0 - 8.5-9.6 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 2.6=100 QD1 LEU 122 + HA VAL 104 OK 42 100 100 42 1.8-2.7 726/3.0=16, 3994/3572=13...(7) QD2 LEU 122 - HA VAL 104 far 17 100 18 - 3.3-4.9 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 4.8-5.5 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 454 from c13no.peaks (3.80, 1.97, 32.55 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.2-2.3 3.0=100 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 7.6-8.8 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 7.9-10.4 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 7.9-8.2 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 8.2-10.6 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 8.4-10.4 HD2 PRO 126 - HB VAL 104 far 0 71 0 - 8.7-15.8 HA LEU 62 - HB VAL 104 far 0 90 0 - 9.6-13.6 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): 2 out of 10 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QD1 LEU 122 + HB VAL 104 OK 32 100 100 32 1.8-3.2 726/728=14, 452/3.0=13, 4015=9 QG2 ILE 100 - HB VAL 104 far 3 63 5 - 3.3-4.4 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 4.1-4.9 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 6.0-7.3 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 7.6-8.6 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.7-8.1 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 7.9-8.7 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 9.2-12.3 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 9.5-10.9 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 4 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.3-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 5.5-6.5 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 6.3-9.3 QB GLU 114 - HA GLN 105 far 0 85 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 460 from c13no.peaks (2.40, 3.97, 59.38 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.99: * QG GLN 105 + HA GLN 105 OK 99 100 100 99 2.0-2.6 1418=86, 3605/2.9=44...(11) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 5.2-8.0 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 9.0-11.2 HB2 PRO 58 - HA GLN 105 far 0 99 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.3-2.5 2.5=100 QA GLY 106 + QB GLN 105 OK 41 78 95 56 3.4-3.9 4.5=32, 3606/2.1=16...(5) QA GLY 127 - QB GLN 105 far 0 99 0 - 8.6-18.6 HA GLN 91 - QB GLN 105 far 0 100 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 462 from c13no.peaks (2.09, 2.09, 28.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 105 + QB GLN 105 OK 100 100 - 100 Peak 463 from c13no.peaks (2.40, 2.09, 28.70 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 4.2-6.8 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 8.4-9.4 HB2 PRO 58 - QB GLN 105 far 0 99 0 - 9.4-11.8 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): 2 out of 11 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.5-2.5 2.5=100 HB2 GLN 64 + HA ALA 61 OK 53 84 80 79 2.3-4.5 3.0/2349=28, 2330=27...(7) QB GLN 107 - HA ARG 108 far 0 61 0 - 4.3-4.5 HB VAL 88 - HA ALA 61 far 0 67 0 - 6.5-9.7 QG GLU 125 - HA GLN 107 far 0 100 0 - 7.9-14.4 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 7.9-21.0 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 8.0-9.6 HB VAL 119 - HA ALA 361 far 0 54 0 - 8.7-12.6 HB2 GLN 64 - HA ALA 361 far 0 84 0 - 9.3-17.4 HB VAL 119 - HA GLN 107 far 0 60 0 - 9.5-11.1 QG GLU 125 - HA ALA 361 far 0 95 0 - 9.6-19.4 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-2.2 3.5=100 HG3 GLN 59 - HA ALA 361 far 0 91 0 - 4.4-6.8 QG GLN 107 - HA ARG 108 far 0 61 0 - 5.6-6.3 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 7.6-9.1 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.5-2.5 2.5=100 HA ARG 108 - QB GLN 107 far 0 96 0 - 4.3-4.5 HA LEU 122 - QB GLN 107 far 0 89 0 - 6.1-8.2 HA ARG 123 - QB GLN 107 far 0 100 0 - 8.8-10.4 HB2 SER 111 - QB GLN 107 far 0 87 0 - 9.7-11.0 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 2.0-2.1 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 4 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 - 6.4-8.0 HG LEU 93 - HA PRO 109 far 0 99 0 - 6.8-10.3 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 109 + HA PRO 109 OK 97 100 100 97 3.9-3.9 3.8=89, 1254/3.6=47...(5) QB GLU 114 + HA PRO 109 OK 96 99 100 97 2.2-3.7 3856=65, 2.5/3867=44...(10) HB2 LEU 118 - HA PRO 109 far 2 92 3 - 4.2-6.0 QB GLU 67 - HA PRO 409 far 0 90 0 - 8.0-9.1 QB GLN 105 - HA PRO 109 far 0 97 0 - 9.0-9.6 QB GLU 85 - HA PRO 109 far 0 89 0 - 9.2-10.8 QB GLN 59 - HA PRO 409 far 0 100 0 - 9.3-16.7 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 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 10 assignments used, quality = 1.00: * HG2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.0 2.3=100 QB GLU 114 + HB2 PRO 109 OK 60 99 75 81 2.6-4.3 3856/2.3=33...(9) HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 3.6-4.9 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 7.6-14.9 QB GLU 67 - HB2 PRO 409 far 0 90 0 - 7.7-9.6 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 8.1-8.8 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.2-9.0 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 8.9-10.4 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 9.1-12.7 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 9.9-20.0 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 2 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 - 6.5-6.9 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 - 4.9-5.6 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 11 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLU 114 - HA PRO 112 far 0 90 0 - 5.3-6.6 QB GLN 59 - HA PRO 412 far 0 96 0 - 5.6-9.4 QB GLU 85 - HA PRO 112 far 0 71 0 - 5.7-6.6 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.7-6.3 QB GLU 67 - HA PRO 412 far 0 73 0 - 5.9-10.8 QB GLN 59 - HA PRO 112 far 0 96 0 - 6.4-9.4 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 6.7-8.8 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 7.3-10.1 HB2 PRO 112 - HA PRO 412 far 0 100 0 - 8.2-10.8 QB GLU 67 - HA PRO 112 far 0 73 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 HG2 PRO 112 - HA PRO 412 far 0 100 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 1 out of 8 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 59 - HB2 PRO 112 far 0 73 0 - 5.7-7.0 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 5.8-6.6 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 6.1-9.8 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 6.8-7.0 HA PRO 112 - HB2 PRO 412 far 0 100 0 - 8.2-10.8 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 8.9-12.4 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 9.2-10.0 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 2.7-2.7 2.3=100 HG2 PRO 112 - HB2 PRO 412 far 0 100 0 - 7.3-9.0 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 9.4-10.9 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 14 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 113 - HA ARG 366 far 0 58 0 - 5.5-7.1 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.3-8.9 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.4-8.1 HG LEU 68 - HA GLU 413 far 0 76 0 - 7.4-12.8 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 8.0-9.3 HB3 GLU 60 - HA GLU 413 far 0 96 0 - 8.2-12.5 HB2 GLU 81 - HA GLU 413 far 0 100 0 - 8.5-11.4 HB2 GLU 113 - HA GLU 413 far 0 100 0 - 8.7-12.5 HB2 GLU 113 - HA ARG 66 far 0 58 0 - 9.0-12.7 HB2 GLU 81 - HA ARG 366 far 0 57 0 - 9.1-12.3 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 9.2-12.0 QB GLN 82 - HA ARG 66 far 0 44 0 - 9.3-10.2 HG LEU 93 - HA GLU 113 far 0 83 0 - 9.5-13.6 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 11 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-3.3 1431=96, 1.8/1429=63...(14) HG3 GLU 113 - HA ARG 366 far 0 58 0 - 4.3-6.8 HG3 GLU 67 - HA GLU 413 far 0 57 0 - 4.6-10.5 HG3 GLU 113 - HA GLU 413 far 0 100 0 - 6.0-10.7 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 6.1-7.1 HB2 MET 83 - HA ARG 66 far 0 57 0 - 6.9-8.2 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 7.4-9.1 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 8.7-11.9 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 9.1-17.4 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 9.4-10.7 HG3 PRO 58 - HA ARG 366 far 0 28 0 - 9.9-13.6 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 13 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-3.0 1429=100, 1.8/491=81...(16) HG3 GLN 59 - HA GLU 413 far 0 90 0 - 4.5-13.1 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 4.6-6.9 HG3 GLN 59 - HA GLU 113 far 0 90 0 - 4.8-7.9 HG2 GLU 113 - HA GLU 413 far 0 100 0 - 6.2-10.1 HG3 GLN 64 - HA GLU 413 far 0 89 0 - 6.5-8.4 HG3 GLN 59 - HA ARG 366 far 0 47 0 - 7.1-11.9 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 7.3-10.8 HG3 GLN 71 - HA GLU 413 far 0 90 0 - 7.4-13.8 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 7.5-9.3 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 8.0-9.2 QB GLU 90 - HA ARG 66 far 0 56 0 - 8.8-10.2 QG GLN 82 - HA ARG 66 far 0 41 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 22 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 4.6-6.5 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 5.4-11.6 HA ARG 66 - HB2 GLU 413 far 0 100 0 - 5.5-7.1 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 5.7-15.8 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.7-6.2 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.9-6.6 HA LYS 80 - HB2 GLU 381 far 0 64 0 - 7.2-11.1 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 7.6-9.7 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 7.8-8.5 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 8.0-9.3 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 8.1-11.8 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 8.2-10.1 HA GLU 113 - HB2 GLU 381 far 0 67 0 - 8.5-11.4 HA LYS 80 - HB2 GLU 413 far 0 99 0 - 8.7-11.0 HA GLU 113 - HB2 GLU 413 far 0 100 0 - 8.7-12.5 HD3 PRO 112 - HB2 GLU 413 far 0 99 0 - 8.8-12.2 HA ARG 66 - HB2 GLU 113 far 0 100 0 - 9.0-12.7 HA ARG 66 - HB2 GLU 381 far 0 67 0 - 9.1-12.3 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 9.2-12.0 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.3-10.2 HA3 GLY 94 - QB GLU 99 far 0 54 0 - 9.9-10.8 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 11 assignments used, quality = 1.00: * HG3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 66 66 100 100 2.3-3.0 3.0=100 HG3 GLU 81 - HB2 GLU 381 far 0 66 0 - 4.3-7.2 HG3 GLU 113 - HB2 GLU 381 far 0 67 0 - 6.2-9.3 HG3 GLU 67 - HB2 GLU 413 far 0 57 0 - 6.4-9.5 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 6.8-10.2 HG3 GLU 113 - HB2 GLU 413 far 0 100 0 - 7.3-11.3 HG3 GLU 81 - HB2 GLU 413 far 0 100 0 - 8.2-12.9 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 8.2-9.2 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 8.5-13.1 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 9.6-12.4 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 11 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.4-3.0 3.0=100 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 4.4-7.4 HG2 GLU 113 - HB2 GLU 381 far 0 67 0 - 5.9-8.8 QG GLN 82 - HB2 GLU 381 far 0 49 0 - 6.0-10.9 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 6.4-9.4 HG2 GLU 113 - HB2 GLU 413 far 0 100 0 - 7.2-11.0 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 7.4-14.6 HG3 GLN 71 - HB2 GLU 413 far 0 90 0 - 7.4-12.3 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 7.5-10.8 HG3 GLN 64 - HB2 GLU 413 far 0 89 0 - 7.9-11.3 QG GLN 107 - QB GLU 99 far 0 31 0 - 10.0-12.0 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 15 assignments used, quality = 1.00: * HG3 GLU 114 + HA GLU 114 OK 100 100 100 100 2.7-3.7 1446=95, 1.8/1444=61...(9) HG3 GLU 67 - HA GLU 414 far 0 90 0 - 5.9-7.9 HG2 PRO 58 - HA TYR 352 far 0 65 0 - 6.5-11.5 QG GLU 54 - HA TYR 52 far 0 67 0 - 6.8-7.4 QB GLN 107 - HA GLU 114 far 0 60 0 - 7.1-8.5 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 7.4-9.4 HB2 GLN 64 - HA GLU 414 far 0 95 0 - 7.5-11.3 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 7.6-9.6 HB VAL 119 - HA GLU 114 far 0 100 0 - 8.0-10.7 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 8.3-12.1 HB VAL 119 - HA TYR 352 far 0 69 0 - 8.3-13.3 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 8.3-10.2 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 8.4-10.2 QG GLU 54 - HA TYR 352 far 0 67 0 - 8.6-12.1 HB VAL 119 - HA TYR 52 far 0 69 0 - 9.7-11.6 Violated in 2 structures by 0.00 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 18 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 GLU 60 - HA TYR 52 lone 0 61 35 1 3.1-6.8 QB GLU 67 - HA GLU 414 far 0 99 0 - 3.9-5.0 HB2 GLU 60 - HA TYR 352 far 0 61 0 - 4.8-13.4 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 5.4-7.5 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 6.2-8.7 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 6.9-8.0 QB GLN 59 - HA GLU 114 far 0 100 0 - 7.0-11.2 QB GLN 59 - HA TYR 352 far 0 68 0 - 7.0-8.5 HB3 GLN 64 - HA GLU 414 far 0 65 0 - 7.1-11.4 QB GLN 59 - HA GLU 414 far 0 100 0 - 7.2-14.2 QB GLN 59 - HA TYR 52 far 0 68 0 - 7.3-10.3 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.6-8.0 QB GLN 71 - HA GLU 414 far 0 65 0 - 7.8-12.4 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 8.0-9.6 HB2 GLU 60 - HA GLU 414 far 0 96 0 - 8.1-15.6 QB GLU 85 - HA GLU 114 far 0 98 0 - 8.7-10.0 HB2 PRO 112 - HA GLU 414 far 0 90 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 4.17 A increased from 3.34 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 3.6-4.0 4.1=100 HG2 GLU 60 - HA TYR 352 far 3 56 5 - 4.6-14.4 HG2 GLU 60 - HA TYR 52 lone 0 56 85 1 2.9-6.1 HG2 GLU 67 - HA GLU 414 far 0 90 0 - 5.0-7.6 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 7.1-10.6 HG2 GLU 60 - HA GLU 414 far 0 90 0 - 8.2-14.6 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 8.3-10.7 HB2 PRO 58 - HA TYR 352 far 0 68 0 - 8.8-11.9 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 HA ALA 63 - QB GLU 414 far 5 93 5 - 3.7-9.9 HA GLU 85 - QB GLU 114 far 0 93 0 - 8.1-10.2 HA LEU 68 - QB GLU 414 far 0 83 0 - 8.9-10.8 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 8 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 5.3-6.9 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 6.1-8.5 HG3 GLU 67 - QB GLU 414 far 0 90 0 - 6.4-8.2 HB VAL 119 - QB GLU 114 far 0 100 0 - 8.2-10.6 HB2 GLN 64 - QB GLU 414 far 0 95 0 - 8.4-12.0 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 9.0-10.4 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 9.0-10.5 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 6 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 GLU 67 - QB GLU 414 far 0 90 0 - 5.5-8.7 HG2 GLU 60 - QB GLU 414 far 0 90 0 - 9.3-14.7 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 9.4-10.7 QG GLN 105 - QB GLU 114 far 0 97 0 - 9.4-11.2 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 9.5-11.4 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 7 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 0 95 0 - 3.8-3.9 HG LEU 62 - HA ALA 116 far 0 88 0 - 4.9-7.4 HG LEU 62 - HA ALA 416 far 0 88 0 - 5.1-12.5 HG LEU 62 - HA ALA 115 far 0 96 0 - 7.4-10.3 HG LEU 62 - HA ALA 415 far 0 96 0 - 8.4-15.3 QB ALA 55 - HA ALA 416 far 0 56 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 89 - QB ALA 115 poor 11 100 23 50 3.3-4.1 856/1680=30...(4) HA ALA 116 - QB ALA 115 far 0 96 0 - 3.8-3.9 HA GLN 59 - QB ALA 115 far 0 85 0 - 5.1-7.5 HA GLN 59 - QB ALA 415 far 0 85 0 - 6.5-12.0 QA GLY 106 - QB ALA 115 far 0 92 0 - 7.8-8.6 HA LEU 65 - QB ALA 115 far 0 85 0 - 9.1-10.4 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 3 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 115 far 0 95 0 - 4.9-5.0 QB ALA 116 - HA ALA 416 far 0 100 0 - 6.6-12.1 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 7 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.4-6.5 HA ALA 116 - QB ALA 416 far 0 100 0 - 6.6-12.1 HA LEU 65 - QB ALA 416 far 0 99 0 - 7.1-8.0 HA LEU 89 - QB ALA 416 far 0 97 0 - 8.5-11.4 HA LEU 65 - QB ALA 116 far 0 99 0 - 9.4-10.7 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): 2 out of 6 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 OK 26 65 95 42 2.5-7.4 523=16, 3.7/392=13...(6) HB2 LEU 96 - HA GLU 53 far 0 75 0 - 6.0-8.8 HB3 LEU 68 - HA ALA 417 far 0 99 0 - 7.6-11.9 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 9.4-11.2 HG3 ARG 70 - HA ALA 417 far 0 99 0 - 9.7-15.8 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 12 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 117 - QB ALA 363 poor 19 64 85 35 2.5-7.4 522=16, 392/3.7=10...(5) HA GLU 60 - QB ALA 417 far 7 87 8 - 2.5-11.7 HA GLU 60 - QB ALA 363 far 2 49 5 - 2.2-11.8 HA GLU 60 - QB ALA 63 far 1 49 3 - 3.1-4.3 HA GLU 67 - QB ALA 417 far 0 60 0 - 3.5-7.5 HA GLU 67 - QB ALA 63 far 0 31 0 - 5.1-6.6 HA THR 56 - QB ALA 417 far 0 96 0 - 6.8-16.3 HA GLU 67 - QB ALA 363 far 0 31 0 - 8.1-16.9 HA THR 56 - QB ALA 63 far 0 57 0 - 8.2-10.6 HA THR 56 - QB ALA 363 far 0 57 0 - 8.8-14.0 HA GLU 60 - QB ALA 117 far 0 87 0 - 9.9-12.7 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 9 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLU 114 - HA LEU 118 far 0 99 0 - 5.7-6.7 QB GLU 67 - HA LEU 418 far 0 100 0 - 6.2-9.5 HB2 GLU 60 - HA LEU 418 far 0 100 0 - 7.1-16.5 QB GLN 59 - HA LEU 418 far 0 97 0 - 7.6-16.8 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 8.1-9.6 HB3 GLN 64 - HA LEU 418 far 0 83 0 - 8.1-11.8 QB GLN 105 - HA LEU 118 far 0 68 0 - 9.1-10.6 QB GLN 59 - HA LEU 118 far 0 97 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 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): 1 out of 5 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.5-3.6 2.1/887=88, 888=81...(8) HG LEU 122 - HA LEU 118 poor 16 100 20 79 3.6-4.8 4004=47, 1318/619=38 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.6-8.1 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 6.7-13.1 HB2 LEU 93 - HA LEU 118 far 0 100 0 - 9.8-11.8 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 4 assignments used, quality = 0.42: QD2 LEU 118 + HA LEU 118 OK 42 89 48 99 1.9-3.9 887=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 - 7.0-9.5 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 9.0-10.7 Violated in 14 structures by 0.49 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 1 out of 5 assignments used, quality = 0.48: * QD2 LEU 118 + HA LEU 118 OK 48 100 48 100 1.9-3.9 887=100, 2.1/888=39...(10) QD1 LEU 118 - HA LEU 118 far 4 89 5 - 3.4-4.1 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.8-6.9 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 7.0-9.5 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 9.0-10.7 Violated in 14 structures by 0.49 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 9.0-11.3 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 8 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 far 15 100 15 - 3.4-6.0 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 5.7-8.2 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 6.8-10.5 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 8.3-11.9 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.8-13.9 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 9.5-12.4 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 9.7-11.4 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 5 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.9-3.1 3.2=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 1.9-3.1 3.2=100 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 4.5-8.4 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 7.2-11.4 QG1 VAL 88 - HB2 LEU 118 far 0 71 0 - 9.4-11.9 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 6 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.9-3.1 3.2=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 1.9-3.1 3.2=100 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 4.5-8.4 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 4.9-7.4 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 7.2-11.4 QG1 VAL 88 - HB2 LEU 118 far 0 99 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 7.0-8.8 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 15 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 5.0-6.9 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 6.4-7.6 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 6.9-9.0 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 7.1-15.1 QB GLU 67 - HB3 LEU 418 far 0 100 0 - 7.8-10.6 HB2 GLU 60 - HB3 LEU 418 far 0 100 0 - 7.9-14.6 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 8.7-12.9 HB3 GLN 64 - HB3 LEU 418 far 0 83 0 - 9.6-12.8 QG GLU 90 - HB3 LEU 118 far 0 85 0 - 10.0-12.4 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 9 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 49 100 68 73 3.2-4.9 4004/3.0=45, 4017=37 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 5.5-7.1 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 7.4-10.0 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 8.5-11.8 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.27 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-2.9 3.2=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.0-3.2 3.2=100 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 4.9-7.6 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.27 A): 2 out of 9 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-2.9 3.2=100 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 4.9-7.6 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 4.9-6.9 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 8.0-10.4 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 5 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 PRO 58 - HA VAL 119 far 0 98 0 - 4.7-6.4 QB GLN 107 - HA VAL 119 far 0 60 0 - 4.9-6.3 QG GLU 54 - HA VAL 119 far 0 99 0 - 6.0-11.4 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 7.2-8.7 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 1.9-3.0 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 2.7-3.2 3.2=100 QD2 LEU 68 - HA VAL 419 far 0 92 0 - 9.8-14.9 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 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.5-3.0 3.0=100 QB TYR 52 - HA ASP 420 far 0 83 0 - 5.5-10.9 QB TYR 52 - HA ASP 120 far 0 83 0 - 9.9-11.0 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 2 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 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 7.9-14.6 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 3 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 - 4.6-7.8 HG2 GLN 71 - HB2 ASP 420 far 0 95 0 - 8.6-16.7 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 7.9-14.5 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 - 3.6-11.8 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 122 + HA LEU 122 OK 100 100 - 100 Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 4.1-6.4 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 4.8-6.9 HG LEU 96 - HA LEU 122 far 0 68 0 - 8.9-13.7 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.79 A increased from 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.6-3.7 2.1/565=89, 1324/3.0=73...(18) HB3 ARG 103 - HA LEU 122 poor 17 87 20 - 4.1-6.0 HB3 GLU 125 - HA LEU 122 far 5 100 5 - 3.2-8.3 HG LEU 118 - HA LEU 122 far 0 100 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.25: QD2 LEU 122 + HA LEU 122 OK 25 100 25 98 2.5-3.7 4010/3.0=40, 2.1/563=38...(20) ! QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.8-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.1-7.5 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 6.6-8.7 Violated in 15 structures by 0.56 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.25: * QD2 LEU 122 + HA LEU 122 OK 25 100 25 98 2.5-3.7 4010/3.0=40, 2.1/563=38...(20) QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.8-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.1-7.5 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 6.6-8.7 Violated in 15 structures by 0.56 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 123 - HB2 LEU 122 far 16 90 18 - 4.0-5.8 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 5.8-8.7 HB THR 56 - HB2 LEU 422 far 0 83 0 - 6.3-18.0 HA ARG 108 - HB2 LEU 122 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.5-2.7 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 62 87 85 84 2.6-4.6 4011/3.2=25, 4000/1.8=25...(17) HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 5.3-9.0 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 6.4-8.5 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.2=94, 4010/1.8=68...(15) * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.3 3.2=94, 4013/1.8=73...(18) QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 3.8-6.1 QD1 ILE 100 - HB2 LEU 122 far 0 97 0 - 4.5-8.4 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.2=94, 4010/1.8=68...(15) QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.3 3.2=94, 4013/1.8=72...(18) QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 3.8-6.1 QD1 ILE 100 - HB2 LEU 122 far 0 96 0 - 4.5-8.4 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + HA ARG 124 OK 100 100 100 100 2.0-3.4 3.4=97, 2.1/1247=42...(8) Violated in 3 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.7-4.3 1247=100, 2.1/573=94...(7) QD ARG 103 - HA ARG 124 far 0 76 0 - 5.5-9.1 HD3 PRO 97 - HA ARG 124 far 0 92 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 7.2-9.3 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 - 6.5-10.0 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 5 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.8 3.4=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.1-3.3 3.4=100 QD ARG 103 - HB2 ARG 124 far 2 76 3 - 4.2-10.4 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 6.0-11.4 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.3-9.9 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 4 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 0 99 0 - 4.1-6.0 QG GLU 99 - HA PRO 126 far 0 68 0 - 6.9-16.4 QB GLN 107 - HA PRO 126 far 0 95 0 - 8.6-16.9 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 3 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 - 5.3-7.4 HA VAL 104 - HA PRO 126 far 0 71 0 - 9.6-16.5 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 2 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 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 584 from c13no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A): 1 out of 7 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 112 - HB VAL 88 far 0 49 0 - 3.7-5.5 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.3-7.7 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 7.5-17.6 HG LEU 68 - HB VAL 88 far 0 54 0 - 7.7-11.5 HB2 PRO 112 - HB VAL 388 far 0 49 0 - 9.0-10.3 HB3 PRO 58 - HB VAL 88 far 0 91 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 4.23 A increased from 3.76 A): 3 out of 9 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.9-4.0 3.0=100 HA ARG 66 + HB VAL 88 OK 50 68 73 100 2.3-5.0 2429/2.1=70, 2430/2.1=55...(21) HD3 PRO 112 + HB VAL 88 OK 40 80 50 99 2.6-6.1 ~3777=51, ~3149=47...(13) QA GLY 128 - HB2 PRO 126 poor 15 90 30 55 3.6-7.6 2.5/3152=55 HA GLU 81 - HB VAL 88 far 0 88 0 - 6.3-8.4 HA GLU 113 - HB VAL 388 far 0 64 0 - 6.3-8.8 HA GLU 113 - HB VAL 88 far 0 64 0 - 7.6-9.6 HA ARG 48 - HB VAL 88 far 0 86 0 - 7.7-9.7 HA2 GLY 110 - HB VAL 88 far 0 93 0 - 8.9-12.7 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 10 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 30 98 33 95 2.3-4.3 1755/2.1=29, 169/174=29...(13) QB GLN 107 - QG1 VAL 119 far 0 60 0 - 4.5-5.7 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 5.4-9.1 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.8-7.5 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 7.4-8.8 HG3 GLU 67 - QG1 VAL 419 far 0 90 0 - 7.7-12.6 HG2 PRO 58 - QG1 VAL 419 far 0 98 0 - 7.9-14.5 HB2 GLN 64 - QG1 VAL 419 far 0 95 0 - 8.0-10.5 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 8.8-10.0 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): 1 out of 6 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 poor 18 99 43 43 2.2-4.6 ~2729=13, 631/3.2=11...(9) HG2 ARG 103 - QG2 ILE 100 far 0 87 0 - 3.9-5.3 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 6.0-9.7 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 6.8-12.0 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 7.5-11.1 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 6 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 123 - HG12 ILE 100 far 15 99 15 - 2.8-7.3 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 4.9-7.8 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 7.5-12.4 HB3 GLU 53 - HG12 ILE 400 far 0 73 0 - 7.9-13.6 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 8.4-13.2 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 6 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 123 - HG13 ILE 100 far 7 99 8 - 2.6-7.1 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.1-6.7 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 6.9-12.2 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 7.3-12.5 HB3 GLU 53 - HG13 ILE 400 far 0 73 0 - 8.6-13.0 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.2-3.2 3.2=92, 3.0/2732=37...(18) HG2 ARG 123 + QD1 ILE 100 OK 37 99 50 74 1.8-4.4 2.5/2729=43, 4.2/3484=19...(9) HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 4.7-6.8 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 4.8-9.3 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 5.5-9.6 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.4-2.9 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 5.6-6.2 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 6.4-9.2 QD1 LEU 118 - HA VAL 88 far 0 71 0 - 9.9-11.3 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 2 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 - 7.0-8.4 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; 3.80 A increased from 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-3.8 434=97, 4089/1.8=76...(20) HA GLN 101 - QG GLN 105 poor 20 71 38 74 3.5-6.1 516/1215=32, 4.9/1588=30...(8) Violated in 1 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 3.1-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.1-6.5 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 7.3-8.1 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 4 assignments used, quality = 0.97: * HA VAL 77 + QG1 VAL 77 OK 97 100 100 97 2.0-2.5 3.2=82, 3.0/2763=36...(10) HA SER 79 - QG1 VAL 77 far 0 83 0 - 7.0-8.1 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.7-8.9 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.2-3.1 3.2=96, 2.9/1121=48...(13) 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 2 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.4-2.9 3.2=100 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 7.9-10.8 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 11 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.3-2.6 2.6=100 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 5.0-6.4 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 5.6-7.0 HA LEU 62 - QQG VAL 104 far 0 90 0 - 6.5-9.5 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 6.5-8.0 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 7.2-12.9 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 7.2-7.8 HA GLU 113 - QQG VAL 104 far 0 100 0 - 7.5-8.7 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 8.0-8.7 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 8.4-13.7 HA LEU 62 - QQG VAL 404 far 0 90 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 2 out of 9 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 79 95 100 83 3.0-3.8 108/2.7=37, 385/1.8=35...(7) HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.5-5.6 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 6.0-6.2 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 7.6-8.4 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 8.5-9.6 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 8.8-9.3 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 9.1-10.0 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 689 from c13no.peaks (2.60, 2.60, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 83 + HG2 MET 83 OK 100 100 - 100 Peak 690 from c13no.peaks (2.15, 2.15, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 83 + HG3 MET 83 OK 100 100 - 100 Peak 691 from c13no.peaks (3.66, 2.15, 31.51 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.4-2.6 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 2.4-2.6 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 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 698 from c13no.peaks (1.66, 1.66, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 83 + HB3 MET 83 OK 100 100 - 100 Peak 700 from c13no.peaks (1.66, 3.66, 60.59 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 LEU 87 - HA MET 83 far 0 68 0 - 7.3-8.2 QB GLN 91 - HA MET 83 far 0 81 0 - 9.5-10.4 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 = 1.00: * HA THR 56 + QG2 THR 56 OK 100 100 100 100 2.7-3.2 3.2=100 HA GLU 53 - QG2 THR 56 far 14 83 18 - 3.7-4.8 HA THR 56 - QG2 THR 356 far 5 100 5 - 3.3-8.5 HA ALA 117 - QG2 THR 356 far 0 96 0 - 3.9-13.1 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.5-6.0 HA GLU 53 - QG2 THR 356 far 0 83 0 - 4.9-10.0 HA ALA 55 - QG2 THR 356 far 0 68 0 - 6.9-8.7 HA ALA 117 - QG2 THR 56 far 0 96 0 - 9.7-11.8 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 4 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.4-4.6 285=100, 741/2.5=78...(17) HA LEU 84 - HE2 LYS 80 poor 13 65 20 - 4.9-9.5 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 5.6-10.3 HA GLU 113 - HE2 LYS 380 far 0 99 0 - 9.9-14.5 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 3 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 6.2-8.6 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.1-2.9 1.8/283=74, 4.2=71...(10) Violated in 0 structures by 0.00 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.6-4.6 1.8/285=82, 2.5/741=80...(15) Violated in 0 structures by 0.00 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.9 4.2=100 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 4.9-8.0 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 5.3-9.2 HA GLU 113 - HG3 LYS 380 far 0 99 0 - 9.6-14.2 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 4 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 3.1-3.8 4.2=100 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 6.1-8.4 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 6.4-8.1 HA GLU 113 - HG2 LYS 380 far 0 99 0 - 8.2-13.1 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 4 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.6-3.0 3.0=100 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 5.9-8.4 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 6.3-7.7 HA GLU 113 - HB3 LYS 380 far 0 99 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-2.7 3.0=100 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.5-8.2 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.5-7.5 HA GLU 113 - HB2 LYS 380 far 0 99 0 - 7.4-11.7 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 9.1-12.5 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 5 assignments used, quality = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 100 100 2.6-4.3 4.5=87, 730/2.5=80...(18) HA LEU 84 - QD LYS 80 far 0 65 0 - 5.0-8.4 HA ARG 66 - QD LYS 80 far 0 97 0 - 5.2-8.8 HA GLU 113 - QD LYS 380 far 0 99 0 - 7.7-12.3 HD3 PRO 112 - QD LYS 380 far 0 90 0 - 9.5-12.7 Violated in 1 structures by 0.00 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.6-4.6 731=100, 285/1.8=93...(15) HA LEU 84 - HE3 LYS 80 far 0 65 0 - 6.6-9.6 HA ARG 66 - HE3 LYS 80 far 0 97 0 - 7.0-10.7 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 6 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 82 82 100 100 2.3-3.7 3.7=75, 884/3.0=57...(18) HG LEU 62 - HA LEU 362 far 0 82 0 - 4.1-8.7 QB ALA 115 - HA LEU 62 far 0 71 0 - 4.9-7.5 QB ALA 115 - HA LEU 362 far 0 71 0 - 7.9-11.6 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 8.6-11.1 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 8 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 2.8-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 36 65 100 55 2.3-3.6 3.4/1958=33, 3.8/759=23 HB2 LEU 62 - HA LEU 362 far 0 82 0 - 4.7-7.8 QB LEU 84 - HA LEU 62 far 0 83 0 - 6.2-8.0 HG LEU 89 - HA LEU 62 far 0 54 0 - 7.6-10.1 HG3 PRO 109 - HA LEU 62 far 0 80 0 - 8.5-11.5 QB ARG 48 - HA LEU 62 far 0 47 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.64 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.4-3.7 2.1/764=85, 758=77...(19) QG ARG 48 + HA LEU 45 OK 26 100 40 65 1.9-5.1 747/1958=33, 4.6/759=24...(4) QG ARG 66 - HA LEU 62 far 0 54 0 - 4.7-6.4 QB ALA 95 - HA LEU 62 far 0 82 0 - 5.2-6.0 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.3-6.7 QG ARG 66 - HA LEU 362 far 0 54 0 - 7.0-11.4 QB ALA 95 - HA LEU 362 far 0 82 0 - 8.8-10.0 QG ARG 48 - HA LEU 62 far 0 82 0 - 9.3-11.6 Violated in 1 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.01 A increased from 3.78 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-4.1 761=100, 2.1/764=94...(17) QD2 LEU 93 - HA LEU 62 far 0 58 0 - 5.2-9.8 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 7.2-9.2 Violated in 3 structures by 0.02 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 9 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...(18) QD1 LEU 65 + HA LEU 62 OK 46 54 100 86 1.4-2.2 2368=26, 906/3.6=22...(16) QD2 LEU 89 - HA LEU 62 far 0 79 0 - 5.2-8.0 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 5.6-6.6 QD1 LEU 65 - HA LEU 362 far 0 54 0 - 7.7-9.2 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 7.8-8.8 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 8.4-9.7 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 9.3-12.7 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 9.9-10.9 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 5 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 2.8-3.0 3.0=100 HA LEU 62 - HB2 LEU 362 far 0 86 0 - 4.7-7.8 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 7.7-10.5 HA LEU 93 - HB2 LEU 362 far 0 96 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.4-3.7 764/2.1=92, 4.3=80...(19) HA LYS 80 - QG ARG 74 far 0 32 0 - 7.8-8.4 HA LEU 84 - QG ARG 74 far 0 60 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 3.95 A increased from 3.72 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-4.1 749=95, 764/2.1=92...(17) HA LEU 93 - QD1 LEU 89 far 0 56 0 - 6.0-8.7 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 7.2-9.2 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 7.8-8.4 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 8.3-10.9 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 8.4-11.2 Violated in 3 structures by 0.02 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.89 A): 1 out of 8 assignments used, quality = 0.99: * HA LEU 45 + QD2 LEU 45 OK 99 100 100 99 1.9-3.1 750=54, 761/2.1=36...(18) HA LEU 93 - QD2 LEU 89 far 0 94 0 - 4.5-6.3 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 5.2-8.0 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 7.4-8.9 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 7.5-9.1 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 8.8-9.3 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 9.3-12.7 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 9.5-11.7 Violated in 2 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 12 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLU 113 + HB3 LEU 362 OK 58 89 75 87 1.3-10.7 3842/8139=37...(13) HA LEU 62 - HB3 LEU 362 far 3 100 3 - 4.4-9.3 HA GLU 113 - HB3 LEU 62 far 2 89 3 - 4.4-7.5 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 5.8-8.9 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 6.1-8.5 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 6.9-11.3 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 7.1-12.9 HA ARG 66 - HB3 LEU 362 far 0 85 0 - 8.9-11.9 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 9.5-11.5 HA LEU 93 - HB3 LEU 362 far 0 60 0 - 9.6-15.2 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 62 + HB3 LEU 362 OK 95 100 95 100 1.3-6.4 2273/1.8=40, 2269/3.1=36...(30) 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): 3 out of 12 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.3-3.7 3.7=100 HA GLU 113 + HG LEU 362 OK 44 89 58 85 2.1-9.6 8156/2.1=32, 769/3.0=26...(10) HA GLU 113 + HG LEU 62 OK 26 89 30 97 3.2-6.1 3837/2.1=57, 8156/2.1=38...(12) HA LEU 62 - HG LEU 362 poor 20 100 20 98 4.1-8.7 146/2.1=37, 4.0/2272=31...(17) HD3 PRO 112 - HG LEU 62 far 4 71 5 - 5.0-7.7 HA ARG 66 - HG LEU 62 far 0 85 0 - 6.3-8.9 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 7.0-11.2 HA ARG 66 - HG LEU 362 far 0 85 0 - 7.1-11.7 HA LEU 93 - HG LEU 62 far 0 60 0 - 7.3-10.6 HA LEU 84 - HG LEU 62 far 0 87 0 - 9.3-11.3 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 9.4-12.6 HA LEU 93 - HG LEU 362 far 0 60 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.85 A increased from 3.62 A): 4 out of 16 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.6-4.0 4.0=88, 147/2.1=78...(23) HA GLU 113 + QD1 LEU 62 OK 87 89 100 99 2.1-3.8 3837=62, 3.0/1274=40...(19) HA LEU 62 + QD1 LEU 362 OK 81 100 83 98 3.3-5.7 146=36, 147/2260=33...(22) HA GLU 113 + QD1 LEU 362 OK 26 89 35 85 2.3-7.8 8156/2.1=25...(16) HA ARG 66 - QD1 LEU 362 far 0 85 0 - 4.6-9.3 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 5.4-8.3 HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 5.5-6.7 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 6.1-8.3 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 6.5-7.9 HA LEU 93 - QD1 LEU 362 far 0 60 0 - 7.5-10.8 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 8.0-10.8 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 8.6-11.8 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 8.6-11.5 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 9.2-10.2 HA LYS 80 - QD1 LEU 362 far 0 98 0 - 9.8-13.7 HA2 GLY 94 - QD1 LEU 362 far 0 73 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 2 out of 15 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.6-2.7 147=73, 145/2.1=32...(29) HA GLU 113 + QD2 LEU 362 OK 22 89 35 70 3.1-6.1 3836=17, 769/3.1=13...(12) HA GLU 113 - QD2 LEU 62 far 13 89 15 - 3.0-4.7 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 4.0-6.0 HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 4.4-5.0 HA LEU 62 - QD2 LEU 362 far 0 100 0 - 4.7-6.1 HA ARG 66 - QD2 LEU 362 far 0 85 0 - 5.5-9.6 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 6.8-7.9 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 6.8-8.3 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 6.9-7.9 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 8.2-9.8 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 9.0-10.7 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 9.2-10.5 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 9.5-11.7 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.8-3.2 3.2=100 HB2 LEU 62 + QD2 LEU 362 OK 39 100 40 99 3.2-4.8 3.2/2260=31, 152=31...(29) QB LEU 84 - QD2 LEU 62 far 0 100 0 - 5.0-6.2 HG LEU 89 - QD2 LEU 62 far 0 81 0 - 6.8-7.9 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 7.0-9.0 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.6-8.8 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 8.2-10.7 QD LYS 80 - QD2 LEU 362 far 0 97 0 - 8.9-12.1 QE MET 83 - QD2 LEU 62 far 0 81 0 - 9.4-10.4 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 9.5-11.2 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 9.7-11.0 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 4 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 3.0-3.8 4.3=100 HA LEU 89 - HG LEU 65 far 2 87 3 - 4.7-7.8 HA ALA 116 - HG LEU 365 far 0 99 0 - 7.6-12.8 HA ALA 116 - HG LEU 65 far 0 99 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 8.8-12.6 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 6 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.5-4.0 4.1=97, 793/2.1=86...(17) HA LEU 89 + QD1 LEU 65 OK 62 87 95 75 4.0-4.7 3168/8286=35...(5) HA ALA 116 - QD1 LEU 65 far 0 99 0 - 5.9-6.9 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 6.6-8.9 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 7.8-8.6 HA ALA 115 - QD1 LEU 365 far 0 85 0 - 9.4-12.2 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 6 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-3.0 168=87, 166/2.1=54...(15) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 5.5-7.0 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 7.4-9.6 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 7.6-9.1 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 9.1-10.9 HA ALA 115 - QD2 LEU 365 far 0 85 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.6-3.0 3.0=100 HA ALA 43 - HB3 LEU 68 far 2 83 3 - 4.8-7.4 HA GLU 114 - HB3 LEU 368 far 0 83 0 - 8.3-11.3 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.3-3.4 194=100, 809/2.1=88...(11) HA2 GLY 39 - QG PRO 38 far 5 99 5 - 3.7-4.7 HA ALA 43 - HG LEU 68 far 0 83 0 - 4.6-6.9 HA ALA 42 - QG PRO 38 far 0 97 0 - 5.3-6.8 HA ALA 43 - QG PRO 38 far 0 81 0 - 6.0-8.2 HA GLU 114 - HG LEU 368 far 0 83 0 - 8.6-11.8 HD2 PRO 58 - HG LEU 368 far 0 73 0 - 8.7-17.2 HA LEU 68 - QG PRO 38 far 0 99 0 - 8.8-12.6 HA ALA 42 - HG LEU 68 far 0 99 0 - 8.9-11.6 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 6 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 3.2-3.9 195=100, 809/2.1=94...(11) HA ALA 43 - QD1 LEU 68 far 0 83 0 - 5.4-6.5 HD2 PRO 58 - QD1 LEU 368 far 0 73 0 - 6.5-13.0 HA GLU 114 - QD1 LEU 368 far 0 83 0 - 7.4-9.3 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 8.8-10.2 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.5-11.2 Violated in 2 structures by 0.01 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 6 assignments used, quality = 0.98: * HA LEU 68 + QD2 LEU 68 OK 98 100 100 98 1.7-2.9 196=73, 194/2.1=41...(12) HA ALA 43 - QD2 LEU 68 far 0 83 0 - 3.6-4.6 HA GLU 114 - QD2 LEU 368 far 0 83 0 - 7.2-10.2 HD2 PRO 58 - QD2 LEU 368 far 0 73 0 - 7.4-15.2 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.4-8.5 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 9.8-11.2 Violated in 3 structures by 0.02 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 3 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.5-3.7 2.5/321=88, 4.3=66...(11) HA LYS 80 + HG LEU 84 OK 20 65 40 78 1.9-5.0 2861/2.1=35, ~2860=25...(7) HA LEU 62 - HG LEU 84 far 0 87 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 815 from c13no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 816 from c13no.peaks (3.76, 0.74, 25.37 ppm; 2.95 A): 2 out of 3 assignments used, quality = 0.99: * HA LEU 84 + QD1 LEU 84 OK 97 100 100 97 1.8-2.5 3.8=45, 2.9/1080=41...(14) HA LYS 80 + QD1 LEU 84 OK 56 65 100 86 1.7-2.4 3.0/2860=23...(13) HA LEU 62 - QD1 LEU 84 far 0 87 0 - 8.4-9.7 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 2.4-2.9 3.0=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 1 assignment used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.9-4.1 4.0=100 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; 3.59 A increased from 2.87 A): 1 out of 7 assignments used, quality = 0.99: * HA LEU 86 + QD2 LEU 86 OK 99 100 100 99 3.1-3.6 4.0=72, 3.0/3077=48...(12) HA ARG 103 - QD2 LEU 122 poor 19 75 28 92 3.3-4.5 3559/2.1=27, 445/4008=25...(16) HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.7-6.0 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 7.4-13.5 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 7.5-10.5 HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 8.2-16.1 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 9.2-11.2 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 9 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 3.2-3.8 4.3=73, 827/2.1=63...(13) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 3.6-3.8 3544/1.8=81, 4.2=78...(15) HA2 GLY 57 - HG2 ARG 123 far 0 73 0 - 5.5-10.4 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 6.9-8.9 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 7.6-9.6 HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 7.6-16.7 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 7.8-10.8 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 8.0-9.9 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 9.8-13.1 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 2.4-2.5 3.0=100 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.5 3.2=100 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 5.8-6.6 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 5.9-7.5 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 7.3-10.0 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 7.7-8.3 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 2.4-2.5 3.0=100 QB GLN 91 - HA LEU 87 lone 17 100 98 17 3.9-4.6 3218/3.9=17 HB3 MET 83 - HA LEU 87 far 0 68 0 - 8.6-9.8 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 3.6-4.3 4.2=100 HA GLU 41 - HG LEU 87 far 0 60 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.2-3.7 3.9=100 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 7.5-8.9 HA ALA 95 - QD1 LEU 87 far 0 100 0 - 9.6-10.2 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; 3.75 A increased from 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + QD2 LEU 87 OK 100 100 100 100 3.3-4.0 3.9=89, 348/2.1=68...(15) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 6.0-8.7 Violated in 4 structures by 0.05 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 2.2-2.9 3.0=100 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 6.4-9.4 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 8.1-9.4 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 8.1-10.9 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 8.9-10.5 HA GLN 59 - HB3 LEU 89 far 0 83 0 - 9.1-12.1 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 4 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-3.2 3.2=100 HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.3-2.9 2.1/1781=56 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 6.6-8.9 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 854 from c13no.peaks (0.74, 0.74, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 89 + QD2 LEU 89 OK 100 100 - 100 QD2 LEU 45 + QD2 LEU 45 OK 96 96 - 100 Peak 856 from c13no.peaks (3.94, 0.74, 23.43 ppm; 2.93 A): 1 out of 10 assignments used, quality = 0.98: * HA LEU 89 + QD2 LEU 89 OK 98 100 100 98 1.9-2.6 365=71, 3.0/3184=45...(11) HA ALA 115 - QD2 LEU 89 far 0 100 0 - 3.6-5.1 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 5.6-7.3 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 7.0-9.6 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 7.7-11.6 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 8.0-10.0 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 8.1-8.8 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 8.4-12.5 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 9.1-10.1 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 9.4-10.6 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; 4.09 A increased from 3.63 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.4-4.1 364=100, 856/2.1=94...(8) HA ALA 115 - QD1 LEU 89 far 0 100 0 - 5.3-7.3 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 6.7-9.9 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 7.2-9.5 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 8.1-9.6 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 8.2-10.0 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 8.7-10.6 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 9.5-11.6 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 9.8-11.9 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): 1 out of 5 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 3.3-3.9 4.3=100 HA ALA 115 - HG LEU 89 far 2 100 3 - 4.8-8.5 HA ALA 116 - HG LEU 89 far 0 97 0 - 7.9-10.8 HA GLN 82 - HG LEU 89 far 0 89 0 - 8.9-11.2 HA GLN 59 - HG LEU 89 far 0 83 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 62 - HA LEU 89 far 0 85 0 - 4.6-8.6 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 4.8-5.5 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 5.2-6.6 HB3 LEU 62 - HA LEU 389 far 0 85 0 - 7.5-13.2 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 8.1-9.4 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 3 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 94 - HB3 LEU 93 far 0 100 0 - 4.5-5.1 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 8.6-11.1 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 4 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.6-3.6 389=100, 881/2.1=85...(15) HA2 GLY 94 - HG LEU 93 far 2 100 3 - 4.5-7.2 HA LEU 84 - QG PRO 75 far 0 92 0 - 6.4-8.5 HA LEU 62 - HG LEU 93 far 0 60 0 - 7.4-12.1 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 2.4-3.0 3.0=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 7.3-10.6 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 8.3-9.6 HG LEU 62 - HA LEU 393 far 0 73 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 876 from c13no.peaks (0.93, 0.93, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 93 + QD1 LEU 93 OK 100 100 - 100 Peak 877 from c13no.peaks (3.75, 0.93, 26.01 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.7-3.8 390=96, 881/2.1=86...(15) HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 5.6-6.5 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 6.0-10.6 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 4 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.7-2.1 391=97, 389/2.1=50...(19) HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 4.8-6.0 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 5.2-9.8 HD3 PRO 126 - QD2 LEU 93 far 0 83 0 - 9.9-16.2 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 4 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 3.4-4.1 4.1=98, 887/2.1=96...(12) HA ARG 103 - QD1 LEU 118 far 0 97 0 - 6.3-7.4 HA2 GLY 57 - QD1 LEU 418 far 0 90 0 - 8.9-16.4 HA GLU 67 - QD1 LEU 418 far 0 83 0 - 9.0-11.6 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 3 assignments used, quality = 0.36: * HA LEU 118 + QD2 LEU 118 OK 36 100 38 96 1.9-3.9 530=78, 3.0/3916=33...(9) HA GLU 67 - QD2 LEU 418 far 0 83 0 - 6.8-9.6 HA ARG 103 - QD2 LEU 118 far 0 97 0 - 8.3-9.0 Violated in 14 structures by 0.66 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 3.5-3.6 887/2.1=94, 528=86...(8) HA GLU 67 - HG LEU 418 far 0 83 0 - 8.7-11.7 HA ARG 103 - HG LEU 118 far 0 97 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.0-3.2 3.2=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 9.4-9.9 Violated in 2 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 2.4-2.5 3.0=100 HA ARG 123 - HB3 LEU 122 far 0 90 0 - 4.2-4.8 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 6.7-8.9 HB THR 56 - HB3 LEU 422 far 0 83 0 - 7.8-17.6 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.6-3.7 563=100, 564/2.1=94...(18) HA ARG 123 + HG LEU 122 OK 46 90 53 97 4.0-6.6 934/2.1=64, 2.9/3989=52...(9) HA GLN 107 - HG LEU 122 far 0 89 0 - 5.6-9.0 HB THR 56 - HG LEU 422 far 0 83 0 - 5.8-15.5 HA ARG 108 - HG LEU 122 far 0 100 0 - 9.5-11.9 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 5 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 63 - HB3 LEU 396 far 0 100 0 - 7.5-10.2 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 7.8-10.5 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 8.9-10.2 QB ALA 63 - HB3 LEU 96 far 0 100 0 - 9.8-12.9 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 3 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.3 3.0=100 HD2 PRO 58 + HB3 LEU 96 OK 57 71 88 92 4.2-6.1 ~1747=34, 931/3.2=29...(13) HD2 PRO 58 - HB3 LEU 396 far 0 71 0 - 8.0-15.1 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.0-2.6 3.2=100 QD2 LEU 96 - HB3 LEU 396 far 0 100 0 - 8.9-11.7 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 3 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 4 85 5 - 4.5-7.7 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 6.8-10.9 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 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.9-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.0-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.9-3.0 3.0=100 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 5.7-7.6 HD2 PRO 58 - HB2 LEU 396 far 0 71 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.4-4.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.4-4.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-2.3 3.0=100 QG2 ILE 100 + HA LEU 96 OK 54 83 68 97 3.5-5.1 3465/4.1=47, 1614/3.8=45...(10) QD1 LEU 93 - HA LEU 96 far 0 92 0 - 7.7-8.8 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 7.8-10.7 QG2 ILE 100 - HA LEU 396 far 0 83 0 - 9.8-13.0 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 4 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.9-4.0 4.3=100 QB ALA 61 - HA LEU 96 far 4 85 5 - 3.8-6.4 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 9.1-13.1 QB ALA 61 - HA LEU 396 far 0 85 0 - 9.7-11.2 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 3 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 63 - HA LEU 396 far 0 100 0 - 8.1-11.2 QB ALA 63 - HA LEU 96 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.9-4.0 4.3=100 HD2 PRO 58 + HG LEU 96 OK 62 71 90 97 3.7-7.6 ~1747=50, 1760/3956=38...(12) HD2 PRO 58 - HG LEU 396 far 0 71 0 - 7.2-13.7 HA GLU 90 - HG LEU 96 far 0 60 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 926 from c13no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 927 from c13no.peaks (4.07, 0.54, 26.34 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.4-4.0 4.1=100 HD2 PRO 58 - QD1 LEU 96 far 7 71 10 - 4.1-5.5 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 7.0-8.0 HD2 PRO 58 - QD1 LEU 396 far 0 71 0 - 7.9-13.3 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.3-9.6 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 6 assignments used, quality = 0.99: * HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 2.0-3.3 3312=66, 3.0/1189=44...(15) HD2 PRO 58 + QD2 LEU 96 OK 54 71 90 84 2.1-4.5 3.0/1747=38...(15) HD2 PRO 58 - QD2 LEU 396 far 0 71 0 - 5.8-11.3 HA LEU 96 - QD2 LEU 396 far 0 100 0 - 8.1-10.7 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 8.3-10.4 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 8.6-9.8 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 - 8.3-11.0 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 3.8-4.1 4.1=99, 564/2.1=96...(19) HA GLN 107 - QD1 LEU 122 far 16 89 18 - 4.2-5.9 HA ARG 123 - QD1 LEU 122 far 0 90 0 - 4.8-5.5 HB THR 56 - QD1 LEU 422 far 0 83 0 - 6.4-13.4 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 2 out of 7 assignments used, quality = 0.63: HA ARG 123 + QD2 LEU 122 OK 51 90 75 75 2.2-5.9 2.5/4039=24, 2.9/3992=22...(15) * HA LEU 122 + QD2 LEU 122 OK 25 100 25 100 2.5-3.7 565=91, 3.0/4010=37...(20) HA GLN 107 - QD2 LEU 122 far 0 89 0 - 3.4-8.3 HB THR 56 - QD2 LEU 422 far 0 83 0 - 4.9-12.4 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 7.4-10.7 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 8.0-9.9 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 8.1-9.7 Violated in 1 structures by 0.00 A. Peak 939 from c13no.peaks (3.84, 3.84, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 128 + QA GLY 128 OK 100 100 - 100 Peak 942 from c13no.peaks (3.76, 3.76, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 8.3-9.8 HA LEU 45 - HA2 GLY 94 far 0 71 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.6-4.9 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 9.3-11.0 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 78 100 90 87 1.4-13.1 950=44, 2.9/158=19...(12) HA GLU 60 - HA3 GLY 357 far 0 92 0 - 5.2-9.6 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 5.8-7.8 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 7.3-7.9 HA GLU 53 - HA3 GLY 357 far 0 71 0 - 7.4-11.0 HA LEU 118 - HA3 GLY 57 far 0 90 0 - 9.9-13.3 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 79 100 90 87 1.4-13.1 948=44, 158/3.0=19...(12) HA PHE 47 - HA2 GLY 357 far 0 99 0 - 8.8-16.5 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 - 6.8-7.2 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 955 from c13no.peaks (4.21, 4.06, 46.72 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 956 from c13no.peaks (4.06, 4.06, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 121 + QA GLY 121 OK 100 100 - 100 QA GLY 106 + QA GLY 106 OK 43 43 - 100 Peak 962 from c13no.peaks (3.85, 3.85, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 40 + HD2 PRO 40 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 50 50 - 100 Peak 963 from c13no.peaks (2.27, 2.27, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 40 + HG2 PRO 40 OK 100 100 - 100 HG2 PRO 58 + HG2 PRO 58 OK 98 98 - 100 Peak 966 from c13no.peaks (2.11, 4.69, 65.94 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-3.9 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): 4 out of 8 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HD2 PRO 58 + HA PRO 358 OK 89 100 90 99 5.3-14.8 1.8/979=46, 2146/3.6=43...(11) HA TYR 52 + HA PRO 58 OK 82 97 90 93 4.7-8.4 3.7/42=81, 2068/46=62 HA LEU 96 + HA PRO 58 OK 49 71 100 69 3.7-4.8 ~1183=19, ~8254=18...(7) HA GLN 64 - HA PRO 358 far 0 60 0 - 7.5-14.6 HA ALA 63 - HA PRO 358 far 0 97 0 - 8.0-12.6 HA TYR 52 - HA PRO 358 far 0 97 0 - 9.0-10.7 HA LEU 96 - HA PRO 358 far 0 71 0 - 9.3-12.7 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 9 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 58 + HA PRO 358 OK 88 100 90 97 3.6-13.8 2152=42, 2150/3.6=34...(12) HA GLU 54 - HA PRO 58 far 5 90 5 - 4.6-7.7 HD2 PRO 97 - HA PRO 58 far 0 100 0 - 5.1-6.3 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 7.2-9.8 HA VAL 104 - HA PRO 58 far 0 87 0 - 8.5-12.1 HA GLU 54 - HA PRO 358 far 0 90 0 - 8.8-13.6 HA GLU 113 - HA PRO 58 far 0 89 0 - 9.3-11.2 HA GLU 113 - HA PRO 358 far 0 89 0 - 9.5-15.5 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): 3 out of 16 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 58 + HG3 PRO 358 OK 71 100 88 82 3.3-17.2 2150/2.3=30, 2155/2.3=18...(11) HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 2.3-2.3 2.3=100 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 5.9-24.0 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 6.7-8.7 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 6.9-7.2 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 7.4-9.1 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 7.6-8.8 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 7.9-11.5 HA GLU 54 - HG3 PRO 358 far 0 90 0 - 8.2-16.5 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 8.5-10.8 HD2 PRO 97 - HG3 PRO 358 far 0 100 0 - 8.6-15.9 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 9.1-17.4 HD2 PRO 126 - HG2 PRO 98 far 0 66 0 - 9.1-22.6 HA3 GLY 94 - HG2 PRO 98 far 0 38 0 - 9.5-10.6 HA ARG 66 - HG3 PRO 358 far 0 92 0 - 9.9-13.6 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 11 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 58 - HG3 PRO 358 far 0 100 0 - 4.7-18.1 HA GLN 64 - HG3 PRO 358 far 0 60 0 - 5.0-11.0 HA ALA 63 - HG3 PRO 358 far 0 97 0 - 5.1-10.4 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 6.1-8.4 HA TYR 52 - HG3 PRO 358 far 0 97 0 - 6.6-10.7 HA LEU 96 - HG3 PRO 358 far 0 71 0 - 7.5-14.7 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 8.1-11.8 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.4-8.7 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 8.5-10.3 HA LEU 68 - HG3 PRO 358 far 0 73 0 - 9.0-16.2 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 2 out of 3 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 OK 79 100 90 88 4.2-15.8 979/2.3=32, 118=32...(8) HA GLU 125 - HG2 PRO 98 far 0 48 0 - 9.7-20.5 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 9 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 2 100 3 - 4.1-7.7 HB VAL 119 - HD2 PRO 58 far 0 98 0 - 4.3-5.5 HG2 PRO 58 - HD2 PRO 358 far 0 100 0 - 5.6-16.8 HB2 GLN 64 - HD2 PRO 358 far 0 78 0 - 6.9-12.1 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 7.3-8.4 QG GLU 54 - HD2 PRO 358 far 0 100 0 - 7.9-15.1 HB VAL 119 - HD2 PRO 358 far 0 98 0 - 8.9-19.0 HG3 GLU 67 - HD2 PRO 358 far 0 99 0 - 9.2-17.3 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 2 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 0 100 0 - 4.7-18.1 Violated in 0 structures by 0.00 A. Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 79 - HA PRO 75 far 0 100 0 - 6.2-6.6 HA GLN 71 - HA PRO 75 far 0 81 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 QD ARG 74 - HA PRO 75 far 0 89 0 - 6.4-7.3 HD3 ARG 70 - HA PRO 75 far 0 93 0 - 6.6-8.9 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 2 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-2.9 2.9=100 QB GLU 114 - HD3 PRO 375 far 0 71 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD3 PRO 75 OK 93 99 95 99 3.2-4.3 2.5/2688=57, 2583=45...(14) QB GLU 76 - HD3 PRO 75 far 0 100 0 - 5.5-6.1 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.7-9.1 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 9.5-10.8 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 4 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 ARG 108 - HA PRO 109 lone 0 92 40 1 4.9-6.1 HG LEU 89 - HA PRO 109 far 0 89 0 - 5.2-8.2 HB2 LEU 62 - HA PRO 409 far 0 100 0 - 9.9-18.5 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 4 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 QB ARG 66 - HA PRO 409 far 0 71 0 - 8.8-12.1 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.3-10.2 HG LEU 96 - HA PRO 109 far 0 96 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 2 out of 10 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 91 99 100 92 4.7-4.8 3.5/3803=40, 567/3804=37...(9) HA LEU 62 - HA PRO 112 far 7 71 10 - 3.8-5.9 HA ARG 66 - HA PRO 112 far 0 99 0 - 6.9-9.6 HA GLU 113 - HA PRO 412 far 0 99 0 - 7.6-11.7 HA LEU 62 - HA PRO 412 far 0 71 0 - 7.9-11.4 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 8.0-8.1 HA GLU 81 - HA PRO 112 far 0 65 0 - 9.3-10.7 HA ARG 66 - HA PRO 412 far 0 99 0 - 9.8-11.7 HA ARG 48 - HA PRO 112 far 0 63 0 - 10.0-11.8 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 2 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 - 8.6-12.2 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 9 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 4.6-5.6 QB ALA 61 - HA PRO 112 far 0 92 0 - 5.4-6.7 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 6.4-7.6 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.5-6.6 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.6-7.5 HB3 GLU 113 - HA PRO 412 far 0 97 0 - 8.5-12.7 QB ALA 61 - HA PRO 412 far 0 92 0 - 9.1-11.1 HB3 PRO 112 - HA PRO 412 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 8.0-10.1 HG3 PRO 112 - HA PRO 412 far 0 100 0 - 8.6-11.4 HG LEU 87 - HA PRO 112 far 0 95 0 - 8.8-11.1 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 12 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 4.6-5.8 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 6.5-8.1 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 6.7-12.2 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 7.2-8.2 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 7.2-9.7 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.5-8.1 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 7.5-10.1 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 7.7-9.4 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 8.1-10.5 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 9.5-12.4 QB GLU 85 - HB3 PRO 412 far 0 71 0 - 9.5-12.1 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 8 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 0 95 0 - 5.1-5.6 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 6.7-6.8 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 6.7-8.2 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 7.3-10.4 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 7.9-8.3 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 9.7-10.6 HA PRO 112 - HB3 PRO 412 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 HB3 SER 111 - HG2 PRO 112 far 0 93 0 - 6.1-6.3 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 7.1-7.9 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 7.5-8.5 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 8.3-9.6 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 8.7-11.1 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 9.4-10.1 HA PRO 112 - HG2 PRO 412 far 0 100 0 - 9.5-11.7 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 3 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 - 6.6-9.1 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 9.3-11.4 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): 1 out of 7 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 far 0 93 0 - 5.4-5.6 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 7.5-8.9 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 7.8-11.4 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 7.9-8.5 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 8.0-9.4 HA PRO 112 - HG3 PRO 412 far 0 100 0 - 8.6-11.4 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 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 3 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 - 6.5-9.3 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 9.1-14.7 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 3 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 125 - HA PRO 126 far 0 98 0 - 4.7-6.2 QB GLU 99 - HA PRO 126 far 0 78 0 - 6.6-15.5 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 3.9-4.5 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.8-7.0 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 8.0-18.0 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 8.7-17.8 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 far 14 90 15 - 3.5-7.9 HA VAL 104 - QG PRO 126 far 0 71 0 - 7.0-15.1 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 11 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 - 5.3-6.6 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 6.3-7.3 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 7.7-8.9 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 8.2-9.2 HG3 GLU 67 - HB2 PRO 412 far 0 78 0 - 8.3-14.4 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 8.5-11.7 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 9.5-10.4 HG3 GLU 114 - HB2 PRO 412 far 0 86 0 - 9.9-13.9 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 10.0-12.2 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 8.7-9.9 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 4 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 6.5-7.1 QA GLY 128 - HA PRO 98 far 0 100 0 - 8.9-22.9 HA GLU 54 - HA PRO 98 far 0 100 0 - 9.1-11.6 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 3 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 - 6.7-7.6 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 6.8-6.8 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 6 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 93 - HA PRO 98 far 0 99 0 - 6.8-10.3 QB GLU 54 - HA PRO 98 far 0 60 0 - 7.2-11.4 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.3-8.8 HB VAL 104 - HA PRO 98 far 0 76 0 - 9.5-10.3 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 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 8 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 14 95 15 - 3.3-5.8 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.3-5.5 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 6.9-8.2 HD3 PRO 58 - HD3 PRO 397 far 0 100 0 - 7.4-13.3 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 7.6-19.9 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 8.1-12.6 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 9.4-10.4 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 2 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 9.2-11.6 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 6 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 2.5-2.9 3.8=100 HA GLU 54 - HA PRO 97 far 9 95 10 - 5.8-7.8 QA GLY 128 - HA PRO 97 far 0 83 0 - 7.8-23.2 HD3 PRO 58 - HA PRO 397 far 0 100 0 - 9.4-14.8 HD3 PRO 58 - HA PRO 97 far 0 100 0 - 9.7-12.0 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 2 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 HB2 PHE 50 - HA PRO 97 far 0 76 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 3 out of 8 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLN 101 + HA PRO 97 OK 66 78 98 87 4.3-6.1 3.0/3518=86, 3345/4.9=3 HG3 GLN 101 + HA PRO 97 OK 64 87 75 99 3.7-7.2 1.8/3518=98, 4094/4.9=37 QB GLU 54 - HA PRO 97 far 11 89 13 - 5.3-8.2 QB GLU 99 - HA PRO 97 far 7 97 8 - 5.4-6.4 HB2 GLU 125 - HA PRO 97 far 0 73 0 - 9.8-20.0 QB GLU 54 - HA PRO 397 far 0 89 0 - 9.9-14.7 HB3 GLU 60 - HA PRO 97 far 0 57 0 - 9.9-12.3 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 6 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 4.7-4.8 2.3/3447=100...(7) HB3 PRO 58 - HA PRO 97 far 0 71 0 - 7.7-11.1 HB2 GLU 60 - HA PRO 97 far 0 68 0 - 8.9-11.5 QB GLN 105 - HA PRO 97 far 0 100 0 - 9.2-10.4 QB GLN 59 - HA PRO 397 far 0 97 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 QG GLU 54 + HA PRO 97 OK 45 83 90 60 3.8-6.1 3380/3.6=30, 2188/3.6=25...(5) HB VAL 119 - HA PRO 97 far 0 93 0 - 8.0-10.4 QG GLU 125 - HA PRO 97 far 0 83 0 - 9.0-19.1 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100 Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100 Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: * HD3 ARG 44 + HA ARG 44 OK 99 100 100 99 4.0-4.6 5.4=61, 1.8/1150=59...(10) HB2 CYS 69 - HA ARG 44 far 7 99 8 - 5.0-6.2 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.6-9.1 Violated in 3 structures by 0.00 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 4.7-5.2 5.4=98, 1.8/1149=95...(9) QD ARG 74 - HA ARG 44 far 0 96 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-2.8 3.0=100 QD1 LEU 73 + HA ARG 44 OK 25 93 68 39 4.5-7.0 1801/1149=12...(6) 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 3 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 4 95 23 17 3.9-6.9 2524/1843=16 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 2.3-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 3.0-3.8 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 6.3-7.1 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 2 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-2.2 52=100, 1170/2.1=68...(8) QA GLY 121 - QG ARG 346 far 0 100 0 - 7.7-13.2 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; 3.60 A increased from 3.39 A): 1 out of 8 assignments used, quality = 0.99: * HA ARG 46 + QD ARG 46 OK 99 100 100 99 3.3-3.5 52/2.1=70, 53=61...(7) QA GLY 127 - QD ARG 103 far 2 90 3 - 4.2-13.5 HA ILE 100 - QD ARG 103 far 0 53 0 - 4.6-5.6 QA GLY 106 - QD ARG 103 far 0 55 0 - 4.9-6.0 QA GLY 121 - QD ARG 103 far 0 97 0 - 6.9-8.4 HA GLN 105 - QD ARG 103 far 0 95 0 - 7.1-8.2 QA GLY 121 - QD ARG 346 far 0 100 0 - 9.0-14.8 HA GLN 71 - QD ARG 46 far 0 100 0 - 9.5-11.2 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 2.0-4.1 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 5 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HG LEU 87 - HA ARG 48 far 0 68 0 - 6.9-8.6 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.8-8.3 QB LEU 84 - HA ARG 48 far 0 65 0 - 9.6-10.9 HG LEU 86 - HA ARG 48 far 0 76 0 - 9.9-11.8 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 5 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.1-3.0 3.4=100 QB ALA 95 - HA ARG 48 far 0 99 0 - 5.9-8.3 HG LEU 45 - HA ARG 48 far 0 100 0 - 7.5-8.7 QB ALA 43 - HA ARG 48 far 0 98 0 - 7.5-8.1 QG ARG 46 - HA ARG 48 far 0 60 0 - 7.8-8.3 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 2 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.1-3.0 3.4=100 HD3 PRO 112 - QG ARG 48 far 0 63 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 48 + QB ARG 48 OK 100 100 - 100 Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 4.14 A increased from 3.89 A): 1 out of 2 assignments used, quality = 0.99: * HA ARG 48 + QD ARG 48 OK 99 100 100 99 2.0-4.1 1173=92, 3.0/744=50...(5) HD3 PRO 112 - QD ARG 48 far 0 63 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 70 + HA ARG 70 OK 100 100 100 100 3.6-4.0 1.8/214=71, 3.0/1193=58...(13) HD3 PRO 75 + HA ARG 70 OK 92 93 100 99 2.5-3.6 2688=73, 1.8/2687=51...(11) 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 2.3-2.7 4.1=74, 213/1.8=53...(15) Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.3-2.7 1193=96, 1.8/213=52...(15) QE MET 83 + HA ARG 70 OK 30 60 95 53 3.7-4.3 2994/2996=26, 996/314=14...(6) QD LYS 80 - HA ARG 70 poor 9 100 23 42 2.9-7.0 2853/2996=35, 2878/4.1=7 QB LEU 84 - HA ARG 70 far 0 97 0 - 4.9-5.5 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 7.8-11.6 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 2.4-3.0 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 2.7-3.1 3.8=100 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 1.9-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.7-5.6 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 5.0-9.1 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.3 2.5=100 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 4.6-7.9 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 9.4-11.3 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 6 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 4.7-6.4 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.5-9.3 HB2 GLU 53 - HA ARG 423 far 0 100 0 - 7.6-15.4 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 8.5-12.3 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 9.5-11.9 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): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.9 1.8/1232=91, 4.2=89...(13) HB2 LEU 122 - HA ARG 123 poor 17 68 25 - 4.0-5.8 HG2 ARG 103 - HA ARG 123 poor 15 97 63 26 3.2-5.2 4038/934=15, 4034=11 HB3 ARG 124 - HA ARG 123 far 8 76 10 - 4.4-6.3 HB ILE 100 - HA ARG 123 far 0 99 0 - 4.9-7.9 Violated in 2 structures by 0.01 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: * HG3 ARG 123 + HA ARG 123 OK 99 100 100 99 2.4-3.7 4033=80, 1.8/4034=48...(13) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 4.3-6.7 Violated in 4 structures by 0.06 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; 4.17 A increased from 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-4.2 1232/2.5=84, 4.6=76...(14) HA LEU 122 - QD ARG 123 far 0 90 0 - 5.0-7.1 HA ALA 61 - QD ARG 423 far 0 97 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 0 76 0 - 6.0-7.1 HB ILE 100 - HA ARG 124 far 0 90 0 - 8.9-12.3 HB3 GLU 53 - HA ARG 424 far 0 99 0 - 9.1-17.8 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.7-4.3 574=94, 573/2.1=92...(7) 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 2 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 3.0-4.2 4.3=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.3-2.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.91: * QG ARG 74 + HA ARG 74 OK 91 100 100 91 2.4-2.8 3.4=78, 2.1/2653=40...(6) QB ALA 43 - HA ARG 74 far 0 76 0 - 6.7-8.0 QG ARG 66 - HA ARG 74 far 0 100 0 - 8.4-10.2 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 7 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-3.3 3.3=100 QE MET 83 - QD ARG 74 far 0 73 0 - 4.6-6.0 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 7.5-10.9 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 8.0-10.7 HG LEU 87 - QD ARG 74 far 0 97 0 - 8.1-11.1 HG LEU 84 - QD ARG 74 far 0 81 0 - 8.5-10.6 HG LEU 86 - QD ARG 74 far 0 99 0 - 9.1-13.5 Violated in 1 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.92: * HB2 ARG 74 + QD ARG 74 OK 92 100 100 92 1.9-3.2 3.3=83, 3.0/2653=33...(4) QB ARG 46 - QD ARG 74 far 0 100 0 - 9.7-11.5 Violated in 2 structures by 0.01 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.7-4.1 3636=91, 1.8/3635=83...(6) HD3 ARG 108 - HA GLN 107 far 0 61 0 - 6.2-8.2 Violated in 3 structures by 0.00 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.8-3.8 3635=100, 1.8/1273=88...(6) HB2 PHE 50 + HA ALA 61 OK 56 67 90 93 4.0-6.5 4.5/71=58, ~1666=54...(4) QD ARG 103 - HA GLN 107 far 0 33 0 - 5.5-8.1 HD2 ARG 108 - HA GLN 107 far 0 61 0 - 6.1-7.0 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 6.9-10.3 QD ARG 103 - HA ARG 108 far 0 65 0 - 9.3-11.1 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 4 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 lone 3 61 40 13 4.3-4.8 3647=8, 1.8/3648=6 QB GLN 91 - HA ALA 61 far 0 46 0 - 6.0-7.4 HG LEU 89 - HA ARG 108 far 0 78 0 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 1 out of 11 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ARG 108 - HA GLN 107 far 11 61 18 - 4.3-4.8 HG3 PRO 109 - HA ARG 108 far 0 92 0 - 4.5-4.7 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.4-6.0 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 6.1-10.2 HB2 LEU 62 - HA ALA 361 far 0 69 0 - 6.7-10.4 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 7.1-7.9 QB ARG 48 - HA ALA 61 far 0 57 0 - 9.1-10.4 QB LEU 84 - HA ALA 61 far 0 71 0 - 9.5-11.2 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 9.7-12.5 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 10.0-12.8 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 11 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-2.5 3.4=100 QB ALA 117 - HA ALA 361 far 5 73 8 - 3.9-10.9 QB ALA 63 - HA ALA 61 far 3 53 5 - 4.0-5.0 QB ALA 63 - HA ALA 361 far 1 53 3 - 4.1-12.1 QG ARG 108 - HA GLN 107 far 0 61 0 - 5.8-6.1 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 6.6-9.0 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 7.7-10.9 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.4-9.5 QB ALA 63 - HA GLN 407 far 0 42 0 - 9.1-14.0 QB ALA 117 - HA ARG 108 far 0 99 0 - 9.4-10.2 QB ALA 63 - HA ARG 408 far 0 81 0 - 9.4-12.8 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 2 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 5.8-6.5 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 89 - QG ARG 108 far 0 78 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.19 A): 3 out of 12 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.2-4.8 5.4=88, 184/1.8=72...(15) HA GLU 113 + HD3 ARG 366 OK 60 100 83 72 2.7-7.2 1292=25, 1290/1.8=23...(8) HA LEU 62 + HD3 ARG 66 OK 31 85 55 66 3.5-7.8 4.0/8212=27, 211/2439=24...(6) HD3 PRO 112 - HD3 ARG 66 far 12 99 13 - 4.5-10.8 HA ARG 66 - HD3 ARG 366 far 3 100 3 - 5.5-16.4 HA LYS 80 - HD2 ARG 78 far 2 66 3 - 4.1-7.7 HA GLU 113 - HD3 ARG 66 far 0 100 0 - 5.8-13.0 HA LYS 80 - HD3 ARG 66 far 0 97 0 - 6.1-9.4 HA LEU 62 - HD3 ARG 366 far 0 85 0 - 6.1-13.2 HD3 PRO 112 - HD3 ARG 366 far 0 99 0 - 6.3-10.0 HA2 GLY 110 - HD3 ARG 366 far 0 85 0 - 8.1-14.4 HA ARG 66 - HD2 ARG 78 far 0 71 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 3 out of 12 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-4.4 5.4=93, 8234/3150=83...(14) HA GLU 113 + HD2 ARG 366 OK 54 100 73 75 2.8-7.1 1289/1.8=26, 185/3.3=21...(9) HA LEU 62 + HD2 ARG 66 OK 36 85 60 70 3.3-7.6 211/2441=27, 4.0/2268=24...(8) HD3 PRO 112 - HD2 ARG 66 far 12 99 13 - 4.5-11.8 HA ARG 66 - HD2 ARG 366 far 3 100 3 - 5.7-17.1 HA LYS 80 - HD2 ARG 78 far 2 63 3 - 4.1-7.7 HA GLU 113 - HD2 ARG 66 far 0 100 0 - 6.1-13.5 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 6.4-9.8 HA LEU 62 - HD2 ARG 366 far 0 85 0 - 7.0-13.7 HD3 PRO 112 - HD2 ARG 366 far 0 99 0 - 7.3-10.6 HA2 GLY 110 - HD2 ARG 366 far 0 85 0 - 8.4-14.1 HA ARG 66 - HD2 ARG 78 far 0 68 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 2 out of 9 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 3.2-4.8 5.4=80, 1.8/184=69...(15) HD3 ARG 66 + HA GLU 413 OK 33 58 83 70 2.7-7.2 1289=29, 1.8/1290=21...(6) HD3 ARG 66 - HA ARG 366 far 3 100 3 - 5.5-16.4 HD3 ARG 66 - HA GLU 113 far 0 58 0 - 5.8-13.0 HB3 PHE 92 - HA GLU 113 far 0 50 0 - 6.2-7.8 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 6.5-8.4 HB3 PHE 92 - HA GLU 413 far 0 50 0 - 7.0-10.9 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 7.7-9.1 HD2 ARG 78 - HA ARG 66 far 0 71 0 - 10.0-13.0 Violated in 0 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 3.6-4.2 4.2=100 HB2 MET 83 - HA GLU 41 far 0 68 0 - 9.5-12.4 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 5 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 96 100 100 96 2.0-3.6 4.2=62, 1.8/2204=38...(18) HG3 GLN 59 + HA GLN 359 OK 88 100 90 98 1.2-11.2 2203=49, 1.8/2204=34...(19) HG2 GLU 113 - HA GLN 359 far 0 90 0 - 6.5-11.6 HG2 GLU 113 - HA GLN 59 far 0 90 0 - 7.0-9.5 HG3 GLN 59 - HA ARG 346 far 0 58 0 - 9.5-17.4 Violated in 1 structures by 0.03 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 10 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 99 100 100 99 2.2-2.7 3.0=99 QB ARG 70 + HA GLU 67 OK 38 57 100 66 2.6-3.3 989/196=24, 2.5/2596=19...(6) HB3 GLU 60 - HA GLU 360 far 8 100 8 - 2.3-12.2 HB2 GLU 113 - HA GLU 367 far 0 84 0 - 4.2-7.8 QG PRO 75 - HA GLU 67 far 0 74 0 - 7.1-8.1 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 8.1-13.9 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 8.3-13.0 HG LEU 93 - HA GLU 360 far 0 99 0 - 9.4-12.1 QB GLU 54 - HA GLU 360 far 0 95 0 - 9.4-12.2 HB2 PRO 109 - HA GLU 367 far 0 81 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 4.15 A increased from 3.32 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 3.1-4.1 4.2=97, 1.8/2227=85...(13) HG2 GLU 67 + HA GLU 67 OK 70 70 100 100 3.7-4.2 3.9=100 HG3 GLU 60 - HA GLU 360 far 5 100 5 - 3.5-13.0 HG2 GLU 67 - HA GLU 360 far 0 83 0 - 7.7-19.0 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.6-9.8 HG2 GLN 101 - HA GLU 360 far 0 83 0 - 9.9-12.5 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; 4.02 A increased from 3.39 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.5-4.1 1339=100, 3.0/2335=79...(17) HA ALA 63 - HG3 GLN 64 far 0 85 0 - 4.7-6.6 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 4.8-7.8 HD2 PRO 58 - HG3 GLN 364 far 0 60 0 - 5.3-10.3 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 5.9-9.3 HA ALA 63 - HG3 GLN 364 far 0 85 0 - 6.9-16.6 HA TYR 52 - HG3 GLN 364 far 0 85 0 - 10.0-16.9 Violated in 2 structures by 0.01 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 4.08 A increased from 3.62 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.0-4.0 159=100, 1339/1.8=78...(21) HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.8-6.3 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 5.1-7.8 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 6.1-8.2 HD2 PRO 58 - HG2 GLN 364 far 0 60 0 - 6.5-10.2 HA ALA 63 - HG2 GLN 364 far 0 85 0 - 6.8-16.6 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; 3.98 A increased from 3.35 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.5-4.1 1336=97, 2335/3.0=78...(17) HG2 GLN 59 - HA GLN 364 far 8 83 10 - 3.0-11.4 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 5.9-9.3 HG2 GLN 59 - HA TYR 352 far 0 51 0 - 7.0-10.1 HG2 GLU 113 - HA GLN 364 far 0 89 0 - 7.3-10.2 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 8.2-9.5 HG2 GLN 59 - HA GLN 64 far 0 83 0 - 9.9-12.5 HG3 GLN 64 - HA TYR 352 far 0 71 0 - 10.0-16.9 Violated in 3 structures by 0.01 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 2 out of 13 assignments used, quality = 0.99: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.2-2.9 3.0=84, 2347/2.9=34...(16) QB GLU 67 + HA GLN 64 OK 48 85 80 71 2.5-3.5 2466=32, 2.5/2454=26...(5) QG GLU 53 - HA TYR 52 poor 17 63 45 61 3.0-3.8 2093/3.5=29, 2084=24...(4) HB2 GLU 60 - HA TYR 52 poor 13 59 23 - 3.1-6.8 HB2 LEU 68 - HA GLN 64 far 12 78 15 - 2.9-6.0 HB2 GLU 60 - HA TYR 352 far 0 59 0 - 4.8-13.4 QG GLU 53 - HA TYR 352 far 0 63 0 - 5.2-12.5 HB2 GLU 60 - HA GLN 364 far 0 92 0 - 5.7-18.1 QB GLU 114 - HA GLN 364 far 0 65 0 - 6.5-9.9 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 6.8-9.9 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 8.0-9.6 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.1-9.0 HB2 LEU 118 - HA GLN 364 far 0 83 0 - 8.6-12.1 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 8 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 - 5.9-8.5 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 6.1-7.8 HB VAL 119 - HG2 GLN 364 far 0 95 0 - 7.6-11.0 HG3 GLU 114 - HG2 GLN 364 far 0 95 0 - 8.7-14.1 QG GLU 125 - HG2 GLN 364 far 0 81 0 - 8.8-18.5 QG GLU 54 - HG2 GLN 364 far 0 85 0 - 9.8-16.0 QB GLN 107 - HG2 GLN 364 far 0 90 0 - 10.0-14.0 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 10 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 GLU 60 - HG2 GLN 364 far 2 92 3 - 2.7-14.9 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 3.8-7.2 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 5.2-6.8 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 5.4-8.4 QB GLU 114 - HG2 GLN 364 far 0 65 0 - 7.2-12.4 HB2 LEU 118 - HG2 GLN 364 far 0 83 0 - 7.8-13.6 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 8.0-9.9 QG GLU 53 - HG2 GLN 364 far 0 96 0 - 9.4-16.5 QB GLU 67 - HG2 GLN 364 far 0 85 0 - 10.0-18.7 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 5 assignments used, quality = 0.97: * HG3 GLN 71 + HA GLN 71 OK 94 100 100 94 2.6-3.7 1.8/1355=51, 1354=47...(7) QG GLN 82 + HA GLN 82 OK 49 59 100 84 2.2-3.3 3.5=73, 1056/2.9=37, ~1354=3 QG GLN 82 - HA GLN 382 far 0 59 0 - 8.2-15.8 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 8.9-11.5 HG3 GLN 59 - HA GLN 371 far 0 100 0 - 9.7-20.1 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 9 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 97 100 100 97 2.6-3.7 1348=66, 1355/1.8=55...(7) HA GLN 82 + QG GLN 82 OK 60 67 100 90 2.2-3.3 3.5=81, 2.9/1056=40...(4) HB3 SER 79 + QG GLN 82 OK 28 86 93 35 2.0-4.3 326/2934=31, 346/1052=6 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 6.7-8.2 HB3 SER 79 - QG GLN 382 far 0 86 0 - 7.6-13.9 HA GLN 82 - QG GLN 382 far 0 67 0 - 8.2-15.8 QA GLY 121 - HG3 GLN 371 far 0 100 0 - 8.4-15.5 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 8.8-10.7 HB3 SER 111 - QG GLN 82 far 0 91 0 - 9.5-11.4 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 5 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.7-3.7 221=99, 2.9/271=65...(8) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 7.2-8.4 QA GLY 121 - HG2 GLN 371 far 0 100 0 - 8.4-14.9 HA GLN 59 - HG2 GLN 371 far 0 76 0 - 9.2-18.8 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 9.6-12.2 Violated in 0 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 5 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 3.8-5.5 HG3 GLU 113 - HG2 GLU 367 far 0 57 0 - 4.7-10.1 HG2 PRO 58 - HG2 GLU 367 far 0 99 0 - 5.3-14.0 HG3 GLU 114 - HG2 GLU 367 far 0 90 0 - 7.4-10.7 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 9 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 QB GLN 59 - HG2 GLU 367 far 2 96 3 - 2.4-13.7 HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 3.6-5.1 QB GLU 114 - HG2 GLU 367 far 0 99 0 - 5.5-8.7 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.8-7.4 HB2 PRO 112 - HG2 GLU 367 far 0 73 0 - 7.1-13.7 HB2 GLU 60 - HG2 GLU 367 far 0 100 0 - 8.4-20.7 HB2 LEU 118 - HG2 GLU 367 far 0 100 0 - 9.1-12.5 HB2 GLU 60 - HG2 GLU 67 far 0 100 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 4.24 A increased from 3.99 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.7-4.2 3.9=100 HA ALA 117 - HG2 GLU 367 far 6 60 10 - 4.0-8.3 HA GLU 60 - HG2 GLU 367 far 0 97 0 - 7.7-19.0 HA2 GLY 57 - HG2 GLU 367 far 0 100 0 - 8.2-16.9 HA LEU 118 - HG2 GLU 367 far 0 83 0 - 8.3-10.8 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 8.6-9.8 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 3.0-3.6 3.9=100 HA ALA 117 - HG3 GLU 367 far 2 60 3 - 4.4-9.5 HA LEU 118 - HG3 GLU 367 far 0 83 0 - 7.8-11.4 HA GLU 60 - HG3 GLU 367 far 0 97 0 - 8.8-20.2 HA2 GLY 57 - HG3 GLU 367 far 0 100 0 - 9.5-18.5 HA GLU 60 - HG3 GLU 67 far 0 97 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 20 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=94, 1323/1.8=46...(16) HA ALA 117 - HB2 GLU 360 far 4 56 8 - 2.8-14.3 HA ALA 117 - QB GLU 367 far 3 60 5 - 2.9-8.0 HA GLU 60 - HB2 GLU 360 far 0 93 0 - 3.6-12.3 HA2 GLY 57 - HB2 GLU 60 far 0 97 0 - 3.7-6.7 HA2 GLY 57 - HB2 GLU 360 far 0 97 0 - 4.8-9.0 HA GLU 60 - HB3 GLN 364 far 0 62 0 - 5.1-16.5 HA2 GLY 57 - HB3 GLN 364 far 0 67 0 - 5.1-13.7 HA ALA 117 - HB3 GLN 364 far 0 34 0 - 5.3-7.4 HA LEU 118 - QB GLU 367 far 0 83 0 - 6.2-9.5 HA GLU 60 - QB GLU 367 far 0 97 0 - 6.5-16.7 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 6.5-8.5 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 6.9-8.5 HA LEU 118 - HB2 GLU 360 far 0 78 0 - 7.1-16.5 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 7.3-7.9 HA GLU 60 - QB GLU 67 far 0 97 0 - 7.8-9.1 HA LEU 118 - HB3 GLN 364 far 0 49 0 - 8.1-11.8 HA2 GLY 57 - QB GLU 367 far 0 100 0 - 8.2-15.4 HA GLU 53 - HB2 GLU 360 far 0 76 0 - 8.6-14.4 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 5 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 3.4-3.7 2907=95, 1.8/294=56...(13) HG3 GLU 113 - HA GLU 381 far 0 100 0 - 6.1-8.4 HB2 MET 83 - HA GLU 81 far 0 100 0 - 6.3-7.1 HG3 GLU 81 - HA GLU 381 far 0 100 0 - 6.3-8.5 HG3 GLU 113 - HA GLU 81 far 0 100 0 - 6.8-10.5 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 3 assignments used, quality = 0.46: HB2 PHE 92 + HA LEU 89 OK 46 56 100 83 2.2-3.0 4.0/2935=38, 2.7/3192=32...(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 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 3.5-3.6 325=97, 1390/1.8=64...(6) Violated in 1 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.99 A increased from 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 3.8-3.9 4.1=95, 1389/1.8=84...(4) HA GLU 85 - HG2 GLU 81 far 0 65 0 - 6.1-9.1 HA GLU 85 - HG2 GLU 381 far 0 65 0 - 9.4-13.3 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 1 assignment used, quality = 0.00: HD2 ARG 44 - HG2 GLN 91 far 0 65 0 - 8.1-9.9 Violated in 20 structures by 3.29 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 3.4-3.8 3.8=100 HA PHE 92 + HG2 GLN 91 OK 66 76 98 90 3.7-5.4 3230/8284=52...(5) HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.4-8.7 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 8.0-10.1 HA GLN 59 - HG2 GLN 91 far 0 93 0 - 9.3-11.9 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 1 assignment used, quality = 0.00: HB2 HIS 51 - HG3 GLN 91 far 0 100 0 - 8.0-10.5 Violated in 20 structures by 3.53 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 3.0-3.7 3.8=100 HA PHE 92 + HG3 GLN 91 OK 27 76 40 89 3.1-6.2 3229/3216=46...(6) HA PRO 112 - HG3 GLN 91 far 0 97 0 - 6.9-10.4 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.4-9.5 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 8.5-13.1 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 - 7.7-10.5 HB3 HIS 51 - HA GLN 91 far 0 90 0 - 8.7-10.6 Violated in 20 structures by 2.60 A. Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 99 + QG GLU 99 OK 100 100 - 100 HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100 Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.34 A): 1 out of 5 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.5-3.3 416=97, 3.6/243=38...(6) HA PRO 98 - QG GLU 99 far 0 97 0 - 4.5-6.3 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 6.7-9.8 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.4-8.1 HA PHE 50 - HG3 GLU 360 far 0 85 0 - 8.7-19.0 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 1 assignment used, quality = 0.00: HB2 ASP 120 - HA GLN 101 far 0 78 0 - 9.7-11.1 Violated in 20 structures by 4.90 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 10 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.0-2.6 460=100, 2.9/3605=49...(11) QA GLY 106 - QG GLN 105 far 4 78 5 - 3.4-5.1 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 5.2-8.0 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 7.1-9.0 HA GLN 91 - QG GLN 105 far 0 100 0 - 7.3-9.6 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 7.3-8.9 HA PHE 92 - QG GLN 105 far 0 85 0 - 8.6-11.5 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.6-10.5 HA PRO 112 - QG GLN 105 far 0 99 0 - 9.5-11.8 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 9.6-12.7 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 2.0-2.2 3.5=98, 3.0/1232=45...(6) HA LEU 122 - QG GLN 107 far 0 89 0 - 4.6-7.1 HA ARG 108 - QG GLN 107 far 0 96 0 - 5.6-6.3 HA ARG 123 - QG GLN 107 far 0 100 0 - 8.1-10.0 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 10 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.4-3.0 492=99, 491/1.8=81...(14) HA LEU 62 - HG2 GLU 413 far 7 89 8 - 3.8-9.4 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 4.6-6.9 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 4.8-6.8 HA GLU 113 - HG2 GLU 413 far 0 100 0 - 6.2-10.1 HD3 PRO 112 - HG2 GLU 413 far 0 99 0 - 6.8-10.4 HA LEU 62 - HG2 GLU 113 far 0 89 0 - 6.8-8.1 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 7.3-10.8 HA LYS 80 - HG2 GLU 413 far 0 99 0 - 7.9-11.1 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.4-3.3 491=98, 1429/1.8=62...(13) HA LEU 62 - HG3 GLU 413 lone 5 89 30 17 2.9-8.8 4.0/3834=11, 4.0/3835=6 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 4.3-6.8 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 4.5-7.5 HA GLU 113 - HG3 GLU 413 far 0 100 0 - 6.0-10.7 HD3 PRO 112 - HG3 GLU 413 far 0 99 0 - 6.0-10.1 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 6.1-8.9 HA LYS 80 - HG3 GLU 413 far 0 99 0 - 7.6-10.4 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 8.6-11.4 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 8.7-11.9 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 18 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.3-2.6 3.0=100 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 3.9-11.2 HA ARG 66 - HB3 GLU 413 far 0 100 0 - 4.5-6.6 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.6-6.6 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 7.2-10.4 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 7.2-7.4 HA LYS 80 - HB3 GLU 381 far 0 45 0 - 7.3-11.1 HA LYS 80 - HB3 GLU 413 far 0 99 0 - 7.9-10.9 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 8.1-8.7 HD3 PRO 112 - HB3 GLU 413 far 0 99 0 - 8.2-11.9 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 8.5-10.3 HA GLU 113 - HB3 GLU 413 far 0 100 0 - 8.6-13.0 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 8.7-9.8 HD3 PRO 112 - HB3 GLU 381 far 0 45 0 - 8.9-13.1 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 9.2-9.9 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 9.6-13.0 HA ARG 66 - HB3 GLU 381 far 0 47 0 - 9.8-12.7 HA GLU 113 - HB3 GLU 381 far 0 47 0 - 9.9-12.8 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 3 assignments used, quality = 0.99: * HA GLU 114 + HG2 GLU 114 OK 99 100 100 99 3.6-4.0 4.1=99 HA ALA 63 - HG2 GLU 414 far 0 93 0 - 5.8-10.8 HA GLU 85 - HG2 GLU 114 far 0 93 0 - 7.4-9.8 Violated in 0 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 9 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.7-3.7 502=100, 1444/1.8=63...(9) HD2 PRO 58 - QG GLU 54 far 2 99 3 - 4.1-7.7 HA LEU 96 - QG GLU 54 far 0 79 0 - 4.5-6.0 HA ALA 63 - HG3 GLU 414 far 0 93 0 - 4.7-10.2 HA TYR 52 - QG GLU 54 far 0 92 0 - 6.8-7.4 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 7.3-9.0 HD2 PRO 58 - QG GLU 354 far 0 99 0 - 7.9-15.1 HA TYR 52 - QG GLU 354 far 0 92 0 - 8.6-12.1 HA LEU 96 - QG GLU 354 far 0 79 0 - 9.7-13.7 Violated in 0 structures by 0.00 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 4 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.3 3.4=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.5-5.6 QB GLN 107 - HA GLU 125 far 0 100 0 - 7.3-13.5 HG2 PRO 97 - HA GLU 125 far 0 83 0 - 9.8-17.0 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 4 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 4 85 5 - 3.8-12.1 HG LEU 122 - HA GLU 125 far 0 100 0 - 5.9-10.5 QB ARG 46 - HA GLU 425 far 0 97 0 - 9.6-24.5 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 4 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.4-3.0 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 2 95 3 - 5.3-14.1 HB2 GLN 101 - HA GLU 125 far 0 100 0 - 9.3-19.2 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 4 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 6.5-11.9 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 7.3-9.8 HA GLU 125 - HB2 GLN 101 far 0 84 0 - 9.3-19.2 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.3 3.4=100 HA ASP 120 - QG GLU 125 far 0 68 0 - 5.4-11.2 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 7 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.3-2.8 3.0=100 HA THR 56 - HB3 GLU 53 far 0 83 0 - 5.2-7.3 HA THR 56 - HB3 GLU 353 far 0 83 0 - 6.1-12.2 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 7.3-8.8 HA GLU 53 - HB3 GLU 353 far 0 100 0 - 7.5-13.8 HA2 GLY 57 - HB3 GLU 353 far 0 71 0 - 8.1-10.5 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 9.3-10.7 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 9 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-2.6 3.0=100 HA GLU 67 + QB ARG 70 OK 42 64 100 65 2.6-3.3 2596/2.5=19, 2481/4.0=18...(6) HA THR 56 - HB2 GLU 353 far 0 83 0 - 5.7-11.6 HA THR 56 - HB2 GLU 53 far 0 83 0 - 5.8-7.5 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 7.8-9.6 HA ALA 117 - QB ARG 370 far 0 84 0 - 7.8-12.7 HA2 GLY 57 - HB2 GLU 353 far 0 71 0 - 8.4-10.6 HA GLU 53 - HB2 GLU 353 far 0 100 0 - 8.5-14.3 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 9.8-11.4 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 5 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.3-2.8 3.0=100 HB ILE 100 - HA GLU 53 far 0 73 0 - 5.4-9.6 HB3 GLU 53 - HA GLU 353 far 0 100 0 - 7.5-13.8 HB ILE 100 - HA ALA 117 far 0 70 0 - 8.7-11.0 HB3 ARG 124 - HA GLU 353 far 0 99 0 - 9.2-21.2 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 1.9-3.5 1530=83, 1521/3.0=81...(7) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 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 - 8.7-14.0 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 2.4-3.0 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 3.8-5.0 2.0/1476=96, 1498/1.8=93...(8) HB3 PRO 38 - HB3 ASP 37 far 2 99 3 - 5.7-6.8 HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 - HB3 ASP 37 far 0 95 0 - 7.0-11.4 HG3 GLU 76 - HB3 ASP 37 far 0 85 0 - 8.4-17.2 Violated in 20 structures by 4.46 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 4.47 A increased from 3.58 A): 2 out of 7 assignments used, quality = 0.99: HA ALA 117 + HB3 ASP 120 OK 97 97 100 99 2.7-4.6 3900/1.8=86, 2.1/1487=77...(5) HA GLU 60 + HB3 ASP 420 OK 60 99 90 68 3.5-13.1 8132/4.1=52, 1492/1.8=30 HA THR 56 - HB3 ASP 420 lone 1 78 68 1 1.8-17.5 HA2 GLY 57 - HB3 ASP 420 far 0 76 0 - 5.2-18.4 HA2 GLY 57 - HB3 ASP 120 far 0 76 0 - 6.4-9.7 HA GLU 53 - HB3 ASP 420 far 0 100 0 - 7.0-17.2 HA GLU 67 - HB3 ASP 420 far 0 85 0 - 7.4-15.1 Violated in 0 structures by 0.00 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 0 out of 6 assignments used, quality = 0.00: HG2 PRO 58 - HB3 ASP 120 poor 19 96 20 - 3.5-6.6 HB VAL 119 - HB3 ASP 120 far 0 81 0 - 4.9-7.2 HG3 GLU 67 - HB3 ASP 420 far 0 100 0 - 5.0-13.2 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 8.1-11.6 QG GLU 54 - HB3 ASP 420 far 0 92 0 - 9.0-18.8 HG2 PRO 58 - HB3 ASP 420 far 0 96 0 - 9.6-20.1 Violated in 18 structures by 0.73 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.36: QB ALA 117 + HB3 ASP 120 OK 36 100 38 96 4.0-5.6 ~3900=56, 1490/1.8=54...(6) HB3 LEU 68 - HB3 ASP 420 far 0 100 0 - 7.5-14.4 HB2 LEU 96 - HB3 ASP 120 far 0 68 0 - 7.7-11.3 Violated in 18 structures by 0.74 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.94: QG2 VAL 119 + HB3 ASP 120 OK 94 96 100 99 2.6-4.7 1491/1.8=76, 806/1494=74...(4) QD2 LEU 68 - HB3 ASP 420 far 2 100 3 - 4.8-12.1 HG LEU 65 - HB3 ASP 420 far 0 99 0 - 8.6-13.7 Violated in 1 structures by 0.01 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 0 out of 8 assignments used, quality = 0.00: HG2 PRO 58 - HB2 ASP 120 far 17 99 18 - 1.9-6.1 HB VAL 119 - HB2 ASP 120 far 2 90 3 - 4.3-6.3 HB2 GLN 64 - HB2 ASP 420 far 0 60 0 - 5.2-8.6 HG3 GLU 67 - HB2 ASP 420 far 0 100 0 - 6.0-12.7 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 7.4-12.4 QG GLU 54 - HB2 ASP 420 far 0 97 0 - 9.3-17.7 HG2 PRO 97 - HB2 ASP 120 far 0 57 0 - 9.9-11.8 HG3 GLU 113 - HB2 ASP 120 far 0 57 0 - 10.0-14.3 Violated in 18 structures by 0.65 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 5.23 A increased from 4.40 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 117 + HB2 ASP 120 OK 100 100 100 100 3.4-5.3 1487/1.8=96, 2.1/3900=96...(5) HB3 LEU 68 - HB2 ASP 420 far 0 100 0 - 8.2-14.0 HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 8.4-10.0 Violated in 4 structures by 0.03 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.95: QG2 VAL 119 + HB2 ASP 120 OK 95 96 100 100 2.5-3.7 1488/1.8=83, 3957=75...(5) QD2 LEU 68 - HB2 ASP 420 far 2 100 3 - 5.2-11.4 HG LEU 65 - HB2 ASP 420 far 0 99 0 - 8.2-13.0 Violated in 0 structures by 0.00 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 4.11 A increased from 3.66 A): 2 out of 9 assignments used, quality = 0.99: HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 2.4-4.1 3900=97, ~1487=47...(6) HA GLU 60 + HB2 ASP 420 OK 53 99 90 60 2.9-11.5 8132/4.1=44, 1485/1.8=26 HA THR 56 - HB2 ASP 420 lone 0 78 30 1 3.6-15.9 HA2 GLY 57 - HB2 ASP 120 far 0 76 0 - 5.2-9.5 HA2 GLY 57 - HB2 ASP 420 far 0 76 0 - 6.3-16.8 HA GLU 53 - HB2 ASP 420 far 0 100 0 - 7.3-16.2 HA GLU 67 - HB2 ASP 420 far 0 85 0 - 7.9-14.3 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 9.2-14.4 HA THR 56 - HB2 ASP 120 far 0 78 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 4.29 A increased from 3.82 A): 1 out of 3 assignments used, quality = 1.00: H GLY 121 + HB3 ASP 120 OK 100 100 100 100 2.6-4.3 1495/1.8=87, 4.6=82...(5) H VAL 104 - HB3 ASP 120 far 0 100 0 - 9.1-10.3 H ALA 115 - HB3 ASP 120 far 0 78 0 - 9.4-11.1 Violated in 1 structures by 0.00 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + HB3 ASP 120 OK 94 99 100 95 2.6-3.2 804/1.8=73, 4.1=49...(6) H ALA 55 - HB3 ASP 420 far 0 100 0 - 6.5-19.0 Violated in 1 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.95: H GLY 121 + HB2 ASP 120 OK 95 100 100 95 2.6-3.9 1493/1.8=62, 597/1496=60...(4) H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.4-10.3 H VAL 104 - HB2 ASP 120 far 0 100 0 - 8.7-9.9 H GLY 128 - HB2 ASP 120 far 0 60 0 - 9.5-18.7 Violated in 4 structures by 0.01 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.93: H ASP 120 + HB2 ASP 120 OK 93 96 100 97 2.1-2.5 1494/1.8=73, 804=65...(5) H ALA 55 - HB2 ASP 420 far 0 100 0 - 6.8-17.8 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 1.9-3.1 1529=81, 1475/3.0=80...(7) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.6-4.5 2.0/1497=87, 1483/1.8=61...(8) HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.3-5.9 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 8.0-10.6 Violated in 3 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; 3.95 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 3.6-3.8 3.7=100 Violated in 0 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 4.9-5.7 2.3/1556=100...(12) HB2 PRO 38 + HA2 GLY 39 OK 96 96 100 100 5.6-5.8 1.8/1503=96, ~2529=66...(6) 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 = 0.92: HB3 PRO 38 + HA2 GLY 39 OK 92 100 100 92 4.2-4.6 ~2529=48, ~640=41...(6) HB2 GLU 41 - HA2 GLY 39 far 0 68 0 - 5.6-8.0 Violated in 1 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 = 0.94: QB ALA 42 + HA2 GLY 39 OK 94 100 100 94 2.9-3.9 1510/1.8=72, 646/3.0=57...(5) Violated in 0 structures by 0.00 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=84, 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 2.0-2.3 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 - 8.4-9.8 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 3 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.3-4.4 2.3/1505=95, 2.3/1506=95...(10) HB2 PRO 38 - HA3 GLY 39 far 0 100 0 - 6.1-6.4 HG3 GLU 76 - HA3 GLY 39 far 0 93 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.60: HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.2-4.4 2.3/1505=89, 2.3/1506=89...(10) HB3 PRO 38 - HA3 GLY 39 far 5 100 5 - 4.9-5.4 HB2 GLU 41 - HA3 GLY 39 far 0 57 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 42 + HA3 GLY 39 OK 95 100 100 95 4.2-4.6 1504/1.8=83, 646/3.0=62, ~580=21 Violated in 1 structures by 0.00 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 5.2-5.3 2.9/1556=99, 1507/1.8=91...(13) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 8.4-9.8 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 9.9-11.0 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 2.4-2.7 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 = 0.95: QB ALA 42 + HB2 PRO 38 OK 95 99 100 96 2.8-4.7 1526/2.2=90, 646/4.4=51 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 - 9.2-11.3 Violated in 20 structures by 5.82 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 2 out of 8 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 22 87 28 92 3.9-4.6 3177/2266=26, ~1129=25...(14) HA GLN 59 - HB2 PRO 112 far 0 70 0 - 5.7-7.0 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 6.1-9.8 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.2-7.4 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 7.4-8.9 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.7-8.1 HA ALA 116 - HB2 PRO 412 far 0 78 0 - 8.8-12.7 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=42...(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 68 far 0 98 0 - 7.9-11.2 HA LEU 87 - HG LEU 68 far 0 61 0 - 9.1-12.7 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 4 assignments used, quality = 1.00: QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HA LEU 65 - HG LEU 68 far 5 90 5 - 3.1-5.6 HA GLN 59 - HG LEU 368 far 0 74 0 - 7.1-16.2 HA ALA 116 - HG LEU 368 far 0 97 0 - 8.5-14.8 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 2 out of 6 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 67 + HG LEU 68 OK 20 97 43 48 2.1-5.2 2451/2.1=13, ~2457=13...(6) HB2 GLN 64 - HG LEU 68 far 0 79 0 - 3.9-5.6 HG2 PRO 58 - HG LEU 368 far 0 99 0 - 6.5-15.7 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.6-8.2 HG3 GLU 76 - QG PRO 38 far 0 78 0 - 9.7-16.5 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.65: QB ALA 42 + QG PRO 38 OK 65 100 100 65 3.2-3.9 1517/2.2=49, 646/2529=32 QB ALA 42 - HG LEU 68 far 0 99 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 9 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 - 5.2-8.3 QB ALA 63 - HG LEU 68 far 0 71 0 - 5.9-8.7 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 6.4-11.0 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 8.1-11.1 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 9.2-11.4 QB ALA 63 - HG LEU 368 far 0 71 0 - 9.5-18.0 QB ALA 117 - QG PRO 338 far 0 100 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 0 out of 10 assignments used, quality = 0.00: QB ALA 43 - HG LEU 68 far 15 99 15 - 4.3-5.5 QB ALA 43 - QG PRO 38 far 0 100 0 - 4.7-7.2 QG ARG 74 - QG PRO 38 far 0 68 0 - 6.0-10.5 QG ARG 66 - HG LEU 68 far 0 79 0 - 6.7-10.0 QG ARG 48 - HG LEU 68 far 0 98 0 - 6.7-10.7 HG LEU 45 - HG LEU 68 far 0 99 0 - 6.7-13.0 QB ALA 95 - HG LEU 68 far 0 99 0 - 8.3-10.6 HG LEU 45 - QG PRO 38 far 0 100 0 - 8.5-11.1 QG ARG 74 - HG LEU 68 far 0 66 0 - 9.3-10.8 Violated in 20 structures by 0.52 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 1.9-3.1 1497=100, 3.0/1475=87...(7) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 7.9-11.4 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 1.9-3.5 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 3 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 - 7.7-8.3 HG3 GLU 76 - QD PRO 38 far 0 78 0 - 9.1-16.7 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 - 7.4-10.3 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 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.6-2.7 5.0=86, 2529/2.0=74...(7) 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 3 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 - 5.6-7.0 QB PRO 75 - QB PRO 40 far 0 76 0 - 9.1-9.8 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 6 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 8 81 10 - 3.5-6.6 HG2 GLN 64 - HG2 PRO 358 far 0 93 0 - 5.9-8.5 HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 7.1-8.3 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 9.1-10.4 HB3 ASP 120 - HG2 PRO 358 far 0 81 0 - 9.6-20.1 Violated in 0 structures by 0.00 A. Peak 1538 from c13no.peaks (2.74, 2.11, 27.95 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG3 PRO 40 far 0 73 0 - 7.0-7.8 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 1539 from c13no.peaks (2.27, 2.11, 27.95 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 6.1-8.5 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.1-6.4 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 8.1-10.2 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 9.3-12.5 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 2.3-2.7 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 3 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 7.1-8.2 HA GLU 54 - HG2 PRO 358 far 0 83 0 - 7.9-15.5 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 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1545 from c13no.peaks (3.85, 2.11, 27.95 ppm; 2.95 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 57 57 100 100 2.3-2.7 2.3=100 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 7.0-25.3 HA GLU 54 - HG3 PRO 98 far 0 51 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 3.99 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 3.9-3.9 3.8=100 HA HIS 51 - HG3 PRO 98 far 0 44 0 - 9.1-10.4 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 3.9-4.0 3.8=100 HA HIS 51 - HG2 PRO 58 far 0 61 0 - 9.3-13.6 HA HIS 51 - HG2 PRO 358 far 0 61 0 - 9.8-12.1 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; 4.88 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.41: HB2 ASP 37 + HD3 PRO 40 OK 41 76 100 54 4.2-4.8 642/641=54 HB3 TRP 72 - HD3 PRO 40 far 0 99 0 - 7.7-8.9 Violated in 1 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 2.3-2.7 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 6.8-8.3 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 1552 from c13no.peaks (2.77, 3.85, 50.93 ppm; 4.23 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 37 - HD2 PRO 40 far 0 76 0 - 5.5-6.0 HB3 TRP 72 - HD2 PRO 40 far 0 99 0 - 7.6-9.0 QB TYR 52 - HD3 PRO 98 far 0 87 0 - 7.8-9.1 Violated in 20 structures by 1.39 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 3 out of 10 assignments used, quality = 0.97: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-2.7 2.3=100 HG2 PRO 97 + HD3 PRO 98 OK 40 97 63 66 3.6-3.9 3.8/3447=36, 2.3/3398=17...(6) QG GLU 125 + HD2 PRO 126 OK 23 48 68 70 1.9-4.8 4.5=37, 3.4/4083=26...(5) QG GLU 54 - HD3 PRO 98 far 2 85 3 - 3.8-6.3 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 6.3-14.9 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 7.9-19.1 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 8.0-8.3 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 8.8-18.5 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 9.5-12.1 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 9.7-13.0 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 2.0-2.3 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 3.6-3.8 3.7=100 HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.2-8.2 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.9-9.5 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 5 assignments used, quality = 0.99: HA2 GLY 39 + HD2 PRO 40 OK 99 100 100 99 2.8-3.5 3.7=65, 1.8/1557=63...(12) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.5-6.7 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.9-8.1 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.9-9.2 HD2 PRO 58 - HD3 PRO 98 far 0 66 0 - 10.0-12.2 Violated in 1 structures by 0.01 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.1-2.3 3.7=81, 1.8/1556=79...(11) HA GLU 53 - HD3 PRO 98 far 0 87 0 - 5.8-7.5 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 7.0-16.5 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 9.6-18.7 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 2.7-3.8 1560/1.8=79, 1562/2.3=74 H LEU 73 - HD3 PRO 40 far 0 93 0 - 8.2-9.2 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 3.9-4.2 641=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 6 assignments used, quality = 0.90: H GLU 41 + HD2 PRO 40 OK 90 92 100 98 2.6-3.8 1558/1.8=79, 1562/2.3=74 H ARG 124 - HD2 PRO 126 poor 10 48 20 - 3.9-7.3 H GLY 121 - HD2 PRO 126 far 0 68 0 - 6.4-15.1 H VAL 104 - HD2 PRO 126 far 0 68 0 - 7.0-15.9 H LEU 73 - HD2 PRO 40 far 0 93 0 - 8.3-9.8 H ARG 124 - HD3 PRO 98 far 0 68 0 - 9.8-15.4 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 2 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.4-4.9 4.8=92, 641/1.8=89...(11) H GLN 105 - HD2 PRO 126 far 0 72 0 - 8.5-18.1 Violated in 1 structures by 0.01 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: H GLU 41 + HG3 PRO 40 OK 96 98 100 98 2.1-2.3 1566/1.8=81, 1558/2.3=70 H LEU 73 - HG3 PRO 40 far 0 83 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A): 0 out of 2 assignments used, quality = 0.00: H GLN 101 - HG3 PRO 98 far 0 58 0 - 7.0-7.5 H GLY 127 - HG3 PRO 98 far 0 47 0 - 8.9-25.8 Violated in 20 structures by 2.82 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HG2 PRO 358 far 5 92 5 - 4.7-8.6 Violated in 19 structures by 2.95 A. Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.96: H GLU 41 + HG2 PRO 40 OK 96 100 100 96 2.2-3.8 1562/1.8=73, 1558/2.3=60 H GLY 121 - HG2 PRO 58 far 5 99 5 - 4.4-7.7 H LEU 73 - HG2 PRO 40 far 0 68 0 - 7.1-8.4 H VAL 104 - HG2 PRO 58 far 0 99 0 - 7.8-9.7 H ALA 115 - HG2 PRO 58 far 0 83 0 - 8.2-9.3 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 1.8-2.2 51/2.2=88, 220=88...(7) HZ PHE 47 - QB PRO 40 far 0 100 0 - 10.0-11.1 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 3.0-3.2 4.0=100 H ARG 70 - QB PRO 40 far 0 100 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.2-2.7 3.0=100 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.6-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 3.5-4.2 4.2=100 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 = 0.97: H ARG 46 + HA ALA 43 OK 96 100 100 96 3.2-3.5 664/1584=64, 127/3.6=43...(7) H ARG 46 + HA ALA 42 OK 21 95 25 88 4.5-5.1 665/1583=59...(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 5 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.7-2.8 3.0=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 3.4-3.6 3.6=73, 698/2.1=59...(5) H ALA 42 - HA ALA 43 far 0 100 0 - 5.2-5.4 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 6.6-8.6 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.95: H LEU 45 + HA ALA 43 OK 81 87 100 94 3.7-4.0 124/3.6=51, 680=44...(6) H LEU 45 + HA ALA 42 OK 73 79 100 92 3.5-4.0 3.7/1583=57, 688/1581=46...(7) 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 62 66 100 94 4.1-4.7 121/3.6=64, 579/3.0=58...(6) Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.92: QD ARG 46 + HA ALA 43 OK 81 84 100 95 2.6-3.7 2.9/1584=68, 694/3.0=43...(6) QD ARG 46 + HA ALA 42 OK 58 92 88 72 3.7-4.9 694/3.6=39, 1797/2.1=34...(5) HB2 PHE 50 - HA ALA 43 far 0 75 0 - 9.1-11.3 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.3-9.8 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.90: QD1 LEU 45 + HA ALA 42 OK 90 94 100 95 2.0-3.3 1948=79, 3.1/1583=52...(7) QD1 LEU 45 - HA ALA 43 far 0 99 0 - 4.7-6.3 Violated in 0 structures by 0.00 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.56 A increased from 4.29 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 68 + HA ALA 43 OK 98 100 100 98 3.6-4.6 2504/2.1=89...(4) QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.4-8.5 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 7.7-9.7 QD2 LEU 87 - HA ALA 42 far 0 53 0 - 9.4-11.6 Violated in 1 structures by 0.00 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.72: HB2 LEU 45 + HA ALA 42 OK 72 95 100 76 2.9-3.7 3.1/1581=55, 685/680=21...(6) HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.5-5.4 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.7-7.4 QB ARG 48 - HA ALA 42 far 0 71 0 - 7.2-8.5 Violated in 5 structures by 0.01 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.88: QB ARG 46 + HA ALA 43 OK 88 99 100 89 2.6-3.2 1627/2.1=41, 664/1576=37...(7) QB ARG 46 - HA ALA 42 far 0 93 0 - 5.0-6.2 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 9.9-12.3 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 8 assignments used, quality = 0.31: HG2 GLU 41 + HA ALA 42 OK 31 66 100 47 4.2-4.9 ~701=47 HB2 PRO 38 - HA ALA 42 far 3 63 5 - 4.1-7.9 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.3-8.7 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.4-8.9 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 8.1-9.3 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.8-10.1 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 9.5-10.9 QG GLU 125 - HA ALA 343 far 0 96 0 - 9.6-28.5 Violated in 0 structures by 0.00 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.80 A increased from 4.27 A): 1 out of 5 assignments used, quality = 0.99: QQG VAL 104 + HA ALA 102 OK 99 100 100 99 4.4-4.7 1211/2.9=73...(6) QD1 LEU 122 - HA ALA 102 far 0 100 0 - 6.0-6.8 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.5-7.2 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.5-7.3 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.92: QB GLN 105 + HA ALA 102 OK 92 99 100 93 2.4-2.9 2.1/1588=45...(9) HG3 PRO 98 - HA ALA 102 far 0 95 0 - 8.7-9.7 QG PRO 126 - HA ALA 102 far 0 81 0 - 9.6-18.9 Violated in 0 structures by 0.00 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.39 A increased from 4.13 A): 1 out of 3 assignments used, quality = 0.76: QG GLN 105 + HA ALA 102 OK 76 76 100 100 3.9-4.4 2.1/1587=92, 2.9/496=58...(11) HG2 GLN 101 - HA ALA 102 far 0 100 0 - 5.5-6.6 HB2 PRO 98 - HA ALA 102 far 0 78 0 - 6.3-7.4 Violated in 1 structures by 0.01 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 - 9.0-10.6 Violated in 20 structures by 6.14 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 1.9-4.2 496=99, 2.9/1588=76...(8) 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 - 6.6-6.9 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 2.9=100 H GLY 106 - HA ALA 102 far 0 92 0 - 4.6-5.3 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 3.6-4.1 513=98, 1216/1587=77...(10) Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 5.34 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 2.7-5.1 8215/8145=93...(17) QD2 LEU 62 - QB ALA 361 far 0 100 0 - 6.4-7.4 QD1 LEU 73 - QB ALA 61 far 0 100 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 5.04 A increased from 4.48 A): 2 out of 2 assignments used, quality = 0.93: QD1 LEU 62 + QB ALA 61 OK 86 87 100 100 2.6-5.2 2.1/1595=71, 4.8/882=69...(12) QD1 LEU 62 + QB ALA 361 OK 48 87 93 60 4.4-6.3 889/882=37, 8300/8199=13...(6) Violated in 1 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 = 0.96: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 1.6-3.3 2.1/1598=91, 2.1/1599=83...(13) QD2 LEU 65 - QB ALA 361 far 0 96 0 - 8.2-10.8 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 = 1.00: QD1 LEU 65 + QB ALA 61 OK 100 100 100 100 1.5-2.3 2.1/1599=60, 2.1/1597=51...(15) QD1 LEU 87 - QB ALA 61 far 0 96 0 - 5.8-7.3 QD2 LEU 89 - QB ALA 61 far 0 93 0 - 6.0-7.3 QD1 LEU 65 - QB ALA 361 far 0 100 0 - 7.3-9.1 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 9.1-10.8 QD2 LEU 45 - QB ALA 61 far 0 78 0 - 9.9-11.7 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.81: HG LEU 65 + QB ALA 61 OK 81 83 100 98 2.4-4.1 2.1/1598=81, 2.1/1597=63...(6) QG2 VAL 119 - QB ALA 61 far 0 93 0 - 5.3-6.8 QG2 VAL 119 - QB ALA 361 far 0 93 0 - 5.9-9.1 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 7.1-8.0 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 7.6-9.1 QD2 LEU 68 - QB ALA 361 far 0 60 0 - 9.7-15.2 HG LEU 65 - QB ALA 361 far 0 83 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLN 91 - QB ALA 61 poor 13 87 38 40 3.2-7.3 8294/1597=31, 3215/1598=13 HB3 LEU 62 - QB ALA 61 far 4 89 5 - 4.1-5.3 QG2 THR 56 - QB ALA 61 far 0 93 0 - 4.5-5.8 QG2 THR 56 - QB ALA 361 far 0 93 0 - 5.1-8.6 HB3 LEU 62 - QB ALA 361 far 0 89 0 - 6.0-8.8 Violated in 16 structures by 0.36 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 - 5.3-6.3 QB ALA 55 - QB ALA 61 far 0 97 0 - 8.0-10.2 QB ALA 55 - QB ALA 361 far 0 97 0 - 8.2-10.9 QB ALA 115 - QB ALA 361 far 0 87 0 - 8.2-10.5 QB ALA 102 - QB ALA 61 far 0 76 0 - 9.2-11.1 Violated in 20 structures by 2.28 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.56: QB TYR 52 + QB ALA 61 OK 56 68 98 85 1.9-5.4 262/266=71, ~870=39 QB TYR 52 - QB ALA 361 far 0 68 0 - 6.8-9.1 HA ARG 44 - QB ALA 61 far 0 71 0 - 9.4-11.6 Violated in 1 structures by 0.03 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 1 out of 13 assignments used, quality = 0.80: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.6-3.8 3.0/882=84, 2368/1598=51...(14) HA3 GLY 94 - QB ALA 61 far 5 93 5 - 4.8-5.9 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 5.5-8.1 HD3 PRO 58 - QB ALA 361 far 0 95 0 - 5.6-8.2 HA GLU 113 - QB ALA 361 far 0 100 0 - 6.1-10.0 HA GLU 54 - QB ALA 61 far 0 60 0 - 6.1-9.7 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 6.2-7.0 HA GLU 113 - QB ALA 61 far 0 100 0 - 7.2-9.3 HA ARG 66 - QB ALA 61 far 0 100 0 - 7.5-8.3 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 7.6-8.8 HA LEU 62 - QB ALA 361 far 0 81 0 - 8.2-9.6 HA GLU 54 - QB ALA 361 far 0 60 0 - 9.3-11.4 HA VAL 104 - QB ALA 61 far 0 100 0 - 9.4-11.6 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 11 assignments used, quality = 0.97: HA GLN 59 + QB ALA 61 OK 92 96 100 96 4.0-4.7 2215/882=65, 3.5/1671=51...(11) HA PHE 92 + QB ALA 61 OK 66 71 100 94 1.6-2.9 3230/1598=47...(10) HA GLN 59 - QB ALA 361 far 5 96 5 - 5.0-7.6 HA GLN 91 - QB ALA 61 far 0 100 0 - 5.3-6.3 HA PRO 112 - QB ALA 61 far 0 96 0 - 5.4-6.7 QA GLY 121 - QB ALA 361 far 0 98 0 - 8.4-13.0 HA PRO 112 - QB ALA 361 far 0 96 0 - 9.1-11.1 HA ARG 46 - QB ALA 61 far 0 95 0 - 9.4-10.8 QA GLY 127 - QB ALA 361 far 0 100 0 - 9.5-20.5 HA GLN 105 - QB ALA 61 far 0 99 0 - 9.6-11.1 HA PHE 92 - QB ALA 361 far 0 71 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 4.02 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.76: HA PRO 58 + QB ALA 61 OK 76 100 100 76 3.0-4.0 872/892=52, 875/882=34 HA PRO 58 - QB ALA 361 far 0 100 0 - 7.9-8.6 Violated in 1 structures by 0.02 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 1 out of 7 assignments used, quality = 0.22: HG3 GLU 60 + QB ALA 61 OK 22 63 38 94 3.0-6.1 3.0/1607=69, 5.0/1671=32...(9) HG3 GLU 60 - QB ALA 361 far 2 63 3 - 3.3-11.1 HB VAL 88 - QB ALA 61 far 0 100 0 - 5.0-7.2 QG GLU 99 - QB ALA 61 far 0 96 0 - 8.2-10.6 QG GLU 125 - QB ALA 361 far 0 78 0 - 9.2-17.1 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 9.3-11.4 QB GLN 107 - QB ALA 61 far 0 65 0 - 9.9-11.2 Violated in 19 structures by 0.88 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 1 out of 15 assignments used, quality = 0.34: HB2 GLU 60 + QB ALA 61 OK 34 92 40 92 3.7-4.9 3.0/1606=46, 2249/3.1=46...(8) HB3 GLN 64 - QB ALA 61 far 5 100 5 - 3.8-6.0 HB2 GLU 60 - QB ALA 361 far 2 92 3 - 3.6-9.6 QG GLU 53 - QB ALA 61 far 0 96 0 - 5.9-8.6 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 6.7-8.8 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.2-7.9 QG GLU 53 - QB ALA 361 far 0 96 0 - 7.3-11.6 QB GLU 67 - QB ALA 361 far 0 85 0 - 7.5-12.9 HB3 GLN 64 - QB ALA 361 far 0 100 0 - 7.9-14.0 QG GLU 90 - QB ALA 61 far 0 100 0 - 8.0-9.3 HB2 LEU 118 - QB ALA 61 far 0 83 0 - 8.6-12.3 QB GLU 85 - QB ALA 61 far 0 87 0 - 8.7-10.0 QB GLU 114 - QB ALA 361 far 0 65 0 - 8.8-13.2 HB2 LEU 118 - QB ALA 361 far 0 83 0 - 9.5-15.4 QB GLU 114 - QB ALA 61 far 0 65 0 - 9.6-10.7 Violated in 20 structures by 0.78 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 - 5.1-10.0 HG3 PRO 58 - QB ALA 61 far 0 65 0 - 5.3-7.0 HG3 GLU 113 - QB ALA 361 far 0 100 0 - 6.2-9.9 HG3 GLU 113 - QB ALA 61 far 0 100 0 - 8.1-10.5 Violated in 20 structures by 0.98 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 3.66 A increased from 2.93 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QG2 ILE 100 OK 100 100 100 100 1.4-3.7 2.1/3465=74, 3463/2.1=49...(26) Violated in 3 structures by 0.02 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.26 A increased from 3.07 A): 1 out of 1 assignment used, quality = 0.46: QG1 VAL 119 + QG2 ILE 100 OK 46 63 100 73 1.7-3.2 3949/3465=27...(10) Violated in 0 structures by 0.00 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 2 out of 5 assignments used, quality = 1.00: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.0-3.2 3.2=100 HB2 LEU 96 + QG2 ILE 100 OK 63 65 100 96 2.1-3.7 3.2/3465=44, 3.2/1609=41...(19) HB3 LEU 122 - QG2 ILE 100 far 0 100 0 - 3.9-6.9 QB ALA 63 - QG2 ILE 400 far 0 78 0 - 6.1-7.9 QB ALA 63 - QG2 ILE 100 far 0 78 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 0 out of 9 assignments used, quality = 0.00: HG3 GLN 101 - QG2 ILE 100 far 4 78 5 - 3.2-6.8 QB GLU 54 - QG2 ILE 100 far 2 95 3 - 3.4-7.8 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 4.1-6.0 QB GLU 99 - QG2 ILE 100 far 0 92 0 - 4.4-5.5 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 5.1-8.3 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 6.2-6.8 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 6.5-11.6 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 6.6-10.3 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 7.3-13.4 Violated in 20 structures by 0.49 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.53 A increased from 4.03 A): 1 out of 5 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 99 4.1-4.9 3477/3.2=68, 3457/2.1=64...(6) HG3 GLU 60 - QG2 ILE 400 far 2 63 3 - 4.9-7.9 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 5.8-7.0 QG GLU 125 - QG2 ILE 100 far 0 78 0 - 6.5-10.3 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 6.6-11.6 Violated in 2 structures by 0.04 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.95: HD3 PRO 97 + QG2 ILE 100 OK 95 100 95 100 3.1-3.9 2728/3.2=64, 3378/2.1=63...(26) QD ARG 103 - QG2 ILE 100 far 0 100 0 - 5.3-6.3 QD ARG 124 - QG2 ILE 100 far 0 87 0 - 6.7-9.7 HB2 PHE 50 - QG2 ILE 400 far 0 83 0 - 9.8-13.3 Violated in 2 structures by 0.07 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 9 assignments used, quality = 0.00: HD2 PRO 97 - QG2 ILE 100 far 10 81 13 - 3.2-5.3 HA VAL 104 - QG2 ILE 100 far 0 100 0 - 4.8-5.5 HD3 PRO 58 - QG2 ILE 100 far 0 87 0 - 4.9-6.7 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 6.9-8.5 HD3 PRO 58 - QG2 ILE 400 far 0 87 0 - 7.2-13.2 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 7.5-12.4 HA LEU 62 - QG2 ILE 100 far 0 90 0 - 7.6-12.4 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 9.6-11.6 HD2 PRO 97 - QG2 ILE 400 far 0 81 0 - 9.9-13.4 Violated in 18 structures by 0.23 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 2.1-2.5 3.2=100 HA PHE 92 - QG2 ILE 100 far 0 60 0 - 6.9-9.8 HA GLU 90 - QG2 ILE 100 far 0 90 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 4.30 A increased from 3.44 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 116 OK 99 99 100 100 3.1-4.4 2.1/1619=52...(23) QD2 LEU 62 + QB ALA 416 OK 94 99 95 99 3.5-5.8 3.2/8139=71, 8216/162=47...(22) QD1 LEU 73 - QB ALA 416 far 0 100 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + QB ALA 116 OK 96 99 100 97 1.7-2.9 8301=50, 978/1662=26...(27) QD1 LEU 62 + QB ALA 416 OK 81 99 88 93 1.9-7.0 8301=41, 3.2/8139=37...(23) Violated in 0 structures by 0.00 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 2 out of 10 assignments used, quality = 0.86: HB3 PRO 58 + QB ALA 116 OK 75 100 78 97 2.8-4.7 2.3/1621=55, 8252/2.1=42...(12) QB GLN 59 + QB ALA 416 OK 44 57 90 86 1.3-8.3 2.5/1622=28, 2.5/2206=24...(19) QB GLN 59 - QB ALA 116 far 6 57 10 - 1.8-5.1 HB2 PRO 112 - QB ALA 116 far 4 87 5 - 3.8-5.2 HB3 PRO 58 - QB ALA 416 far 0 100 0 - 5.6-12.4 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 5.6-8.9 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 7.2-7.9 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 9.1-10.8 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 9.5-12.0 QB GLN 105 - QB ALA 116 far 0 92 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 1 out of 10 assignments used, quality = 0.23: HG2 PRO 58 + QB ALA 116 OK 23 89 28 95 3.0-4.6 2.3/1620=44, 3890/2.1=41...(11) HG3 GLU 67 - QB ALA 416 far 2 97 3 - 3.6-9.7 HB VAL 119 - QB ALA 116 far 0 68 0 - 4.4-7.0 HG3 GLU 113 - QB ALA 116 far 0 83 0 - 4.6-5.6 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.5-6.2 HG2 PRO 58 - QB ALA 416 far 0 89 0 - 6.8-12.5 HG3 GLU 113 - QB ALA 416 far 0 83 0 - 6.9-10.4 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 7.3-8.8 QG GLU 54 - QB ALA 116 far 0 83 0 - 8.0-11.8 HB VAL 119 - QB ALA 416 far 0 68 0 - 9.2-15.2 Violated in 19 structures by 0.79 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 2 out of 7 assignments used, quality = 0.80: HG3 GLN 59 + QB ALA 416 OK 61 71 90 95 2.1-10.4 2.5/8137=71, 1.8/2206=35...(19) HG3 GLN 59 + QB ALA 116 OK 49 71 80 87 2.5-4.6 3.5/850=45, 3.5/856=41...(13) HG2 GLU 60 - QB ALA 416 far 0 87 0 - 4.4-7.4 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 6.5-9.7 HG3 GLN 71 - QB ALA 416 far 0 71 0 - 7.1-13.1 QG GLN 107 - QB ALA 116 far 0 93 0 - 8.2-9.5 QG GLN 105 - QB ALA 116 far 0 73 0 - 9.1-11.5 Violated in 2 structures by 0.00 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.40 A increased from 3.20 A): 1 out of 14 assignments used, quality = 0.90: HA GLU 113 + QB ALA 116 OK 90 92 100 98 2.5-3.3 3842=84, 975/1662=41...(12) HD3 PRO 58 - QB ALA 116 far 0 100 0 - 4.8-5.9 HD3 PRO 58 - QB ALA 416 far 0 100 0 - 6.1-12.6 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.3-7.5 HA ARG 66 - QB ALA 416 far 0 95 0 - 6.4-8.4 HA GLU 113 - QB ALA 416 far 0 92 0 - 6.6-10.9 HA VAL 104 - QB ALA 116 far 0 90 0 - 7.9-9.4 HA GLU 54 - QB ALA 116 far 0 87 0 - 8.2-11.0 HA ARG 66 - QB ALA 116 far 0 95 0 - 8.8-10.9 HD3 PRO 112 - QB ALA 416 far 0 99 0 - 8.8-11.3 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 9.0-10.4 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 9.2-9.7 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 9.4-10.3 HA GLU 81 - QB ALA 416 far 0 83 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 2 out of 9 assignments used, quality = 0.97: HA ALA 117 + QB ALA 116 OK 91 96 100 95 3.7-4.2 2.9/1294=64, 2075=54...(7) HA GLU 60 + QB ALA 416 OK 67 99 90 75 2.1-6.8 845/850=36, 868/856=32...(7) HA GLU 67 - QB ALA 416 far 0 89 0 - 5.0-9.1 HA GLU 60 - QB ALA 116 far 0 99 0 - 5.5-8.1 HA2 GLY 57 - QB ALA 416 far 0 81 0 - 6.0-11.6 HA2 GLY 57 - QB ALA 116 far 0 81 0 - 6.0-7.5 HA THR 56 - QB ALA 416 far 0 73 0 - 6.6-11.8 HA ALA 117 - QB ALA 416 far 0 96 0 - 9.1-14.8 HA THR 56 - QB ALA 116 far 0 73 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 - QB ALA 116 far 10 100 10 - 4.4-6.0 HA PRO 58 - QB ALA 416 far 0 100 0 - 5.8-11.8 Violated in 20 structures by 0.63 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 91 - QB ALA 43 far 0 63 0 - 7.4-8.5 QB ARG 66 - QB ALA 43 far 0 100 0 - 8.5-9.7 QB ALA 61 - QB ALA 43 far 0 65 0 - 9.4-11.0 Violated in 20 structures by 3.53 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 4.23 A increased from 3.76 A): 1 out of 3 assignments used, quality = 0.72: QB ARG 46 + QB ALA 43 OK 72 73 100 99 3.9-4.3 1584/2.1=69...(9) HB2 ARG 74 - QB ALA 43 far 0 65 0 - 7.2-8.3 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 7.6-9.7 Violated in 1 structures by 0.01 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.37: QB GLN 71 + QB ALA 43 OK 37 97 100 39 2.4-3.5 2341/1652=39 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 5.9-6.5 QB GLU 67 - QB ALA 43 far 0 99 0 - 7.1-8.4 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 8.0-9.1 QB GLN 59 - QB ALA 343 far 0 83 0 - 8.7-15.1 HG3 MET 83 - QB ALA 43 far 0 83 0 - 9.1-9.8 Violated in 3 structures by 0.02 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 2 out of 4 assignments used, quality = 0.98: HB3 TRP 72 + QB ALA 43 OK 89 90 100 99 1.7-2.6 3.0/1632=59, 2633=56...(12) HA ARG 44 + QB ALA 43 OK 86 93 100 92 3.6-3.8 3.0/716=58, 3.0/1825=24...(13) QB PRO 40 - QB ALA 43 far 2 97 3 - 4.1-4.8 HB3 ASP 120 - QB ALA 343 far 0 63 0 - 9.0-16.1 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 = 0.74: HB2 TRP 72 + QB ALA 43 OK 65 65 100 100 1.6-1.8 3.0/1632=76, 1.8/2633=75...(10) HB2 PHE 47 + QB ALA 43 OK 24 81 65 45 3.6-5.5 674/678=25, 1810/1629=16 Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.85 A increased from 3.42 A): 1 out of 1 assignment used, quality = 0.71: HA PRO 40 + QB ALA 43 OK 71 96 100 75 2.9-3.7 740/1654=51, 51/1651=39...(4) Violated in 0 structures by 0.00 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.84: HA TRP 72 + QB ALA 43 OK 84 93 100 90 2.1-3.4 2.9/1652=42, 3.0/2633=36...(8) Violated in 4 structures by 0.03 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 2.6-3.7 2504=87, 1582/2.1=55...(7) HG LEU 65 - QB ALA 43 far 0 99 0 - 8.5-10.1 Violated in 1 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; 3.31 A increased from 3.11 A): 2 out of 4 assignments used, quality = 0.71: QD1 LEU 73 + QE MET 83 OK 62 100 63 99 1.9-4.2 2.1/1782=64, 1921=40...(22) ?HB3 LEU 73 + QE MET 83 OK 22 39 98 58 2.4-3.2 1777/1782=16...(11) HB3 ARG 44 - QE MET 83 far 0 92 0 - 8.4-9.2 QD2 LEU 62 - QE MET 83 far 0 99 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.73 A increased from 2.57 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 84 + QE MET 83 OK 95 100 100 95 2.1-2.7 2994=44, 3067/1782=29...(16) ?HB3 LEU 73 + QE MET 83 OK 54 95 95 60 2.4-3.2 1932/1782=22...(8) QD1 LEU 87 - QE MET 83 far 0 100 0 - 5.6-6.4 QD1 LEU 65 - QE MET 83 far 0 95 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.7-3.2 3.4=100 HB2 CYS 69 - QE MET 83 far 0 100 0 - 5.9-7.4 HD3 ARG 44 - QE MET 83 far 0 98 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 77 - QE MET 83 far 0 99 0 - 4.7-6.0 HB2 LEU 68 - QE MET 83 far 0 81 0 - 9.4-10.8 Violated in 20 structures by 2.61 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.19 A increased from 3.00 A): 1 out of 4 assignments used, quality = 0.81: HA LYS 80 + QE MET 83 OK 81 98 98 85 2.5-3.2 730/8123=34, 3.0/1650=24...(9) HA LEU 84 - QE MET 83 far 0 87 0 - 4.3-5.0 HA ARG 66 - QE MET 83 far 0 85 0 - 6.7-7.9 HD3 PRO 112 - QE MET 83 far 0 71 0 - 9.8-10.9 Violated in 1 structures by 0.00 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 4.0-4.1 3.0/8124=74, 3.0/1648=70...(11) Violated in 0 structures by 0.00 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 5 assignments used, quality = 0.80: HA LEU 73 + QE MET 83 OK 59 60 100 99 3.4-4.2 4.1/1782=52, 3.0/8122=49...(14) HD3 PRO 75 + QE MET 83 OK 51 63 100 82 2.5-3.3 3.6/1643=56...(8) QD ARG 74 - QE MET 83 far 0 97 0 - 4.6-6.0 HD2 ARG 70 - QE MET 83 far 0 78 0 - 4.8-6.1 HD2 ARG 44 - QE MET 83 far 0 76 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.16 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.87: HD2 ARG 78 + QE MET 83 OK 87 92 100 95 3.3-4.1 2806/1645=51, 2804=44...(10) HD3 ARG 66 - QE MET 83 far 0 97 0 - 7.1-10.4 HB3 PHE 47 - QE MET 83 far 0 95 0 - 9.6-10.7 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 = 0.75: HA PRO 75 + QE MET 83 OK 75 99 100 75 1.5-1.9 2676/1645=32...(6) Violated in 0 structures by 0.00 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.79: HA SER 79 + QE MET 83 OK 79 100 98 81 3.7-4.6 3.6/1650=46, 3.0/1034=32...(5) HB2 SER 79 - QE MET 83 far 2 100 3 - 4.9-6.1 HA VAL 77 - QE MET 83 far 0 76 0 - 5.5-6.3 HA GLU 41 - QE MET 83 far 0 87 0 - 8.5-10.6 Violated in 2 structures by 0.02 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 = 0.91: HB3 ARG 78 + QE MET 83 OK 91 100 98 94 2.5-3.2 2806/1642=28...(13) ?HB3 LEU 73 - QE MET 83 poor 19 58 98 34 2.4-3.2 997/996=26, 2678/1641=4...(4) HG3 ARG 70 - QE MET 83 far 0 100 0 - 5.1-6.6 HB3 LEU 68 - QE MET 83 far 0 89 0 - 9.1-10.3 QB ALA 117 - QE MET 383 far 0 97 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 5.19 A increased from 4.61 A): 1 out of 4 assignments used, quality = 0.92: H GLN 82 + QE MET 83 OK 92 92 100 100 4.7-5.2 347/1648=81, 1061/4.2=61...(7) H GLU 85 - QE MET 83 far 17 99 18 - 5.5-6.2 HE21 GLN 71 - QE MET 83 far 0 100 0 - 9.4-10.3 H ALA 43 - QE MET 83 far 0 99 0 - 9.9-10.6 Violated in 2 structures by 0.01 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 2 assignments used, quality = 0.99: H LEU 84 + QE MET 83 OK 96 100 98 99 3.3-3.8 1078/8124=51...(11) H ARG 78 + QE MET 83 OK 81 87 100 94 2.9-3.6 2714/1643=39...(11) 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 3.3-3.7 1070=81, 1068/3.4=51...(17) Violated in 1 structures by 0.00 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 5.50 A increased from 4.70 A): 1 out of 1 assignment used, quality = 0.97: H GLU 81 + QE MET 83 OK 97 100 98 100 5.3-5.9 3.6/1639=95, 336/1648=73...(8) Violated in 17 structures by 0.22 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.81: H LYS 80 + QE MET 83 OK 81 81 100 100 3.9-4.7 3.0/1639=95, 3.6/1644=72...(7) Violated in 0 structures by 0.00 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 4.49 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 3.8-4.3 50/1632=78, 51/1631=61...(10) HZ PHE 47 - QB ALA 43 far 0 99 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.96: H TRP 72 + QB ALA 43 OK 96 98 100 98 2.8-3.9 2.9/1632=68...(9) HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 5.5-6.9 QE PHE 47 - QB ALA 43 far 0 93 0 - 5.6-6.5 Violated in 5 structures by 0.01 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 = 0.65: H ARG 46 + QB ALA 43 OK 65 65 100 99 4.4-4.7 3.5/1627=69, ~1584=48...(9) H LEU 87 - QB ALA 43 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.95: H ALA 43 + QB ALA 43 OK 95 99 100 96 2.0-2.2 697=85, 121/716=32...(8) H ALA 42 - QB ALA 43 far 0 97 0 - 4.1-4.5 HE21 GLN 71 - QB ALA 43 far 0 100 0 - 4.7-6.1 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 2.3-2.9 716=100, 121/1654=54...(10) 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 10 assignments used, quality = 1.00: QD PHE 92 + QB ALA 116 OK 98 100 100 98 2.9-3.9 2.2/162=54, 3.8/176=38...(18) HE22 GLN 59 + QB ALA 116 OK 94 100 98 96 2.1-4.1 1.7/850=69, 856=69...(11) HZ PHE 92 + QB ALA 116 OK 74 76 100 98 1.7-3.0 176=57, 2.2/162=54...(12) HE22 GLN 59 - QB ALA 416 far 0 100 0 - 4.4-13.0 QD PHE 92 - QB ALA 416 far 0 100 0 - 5.2-8.4 H LEU 96 - QB ALA 116 far 0 83 0 - 6.4-7.5 HZ PHE 92 - QB ALA 416 far 0 76 0 - 6.5-10.8 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 7.8-10.8 H LEU 96 - QB ALA 416 far 0 83 0 - 8.3-11.1 H PHE 50 - QB ALA 416 far 0 83 0 - 9.5-11.2 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 4 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 1.4-2.7 2.2/176=73, 162=71...(22) QE PHE 92 - QB ALA 416 far 0 78 0 - 5.3-8.8 QD PHE 50 - QB ALA 416 far 0 100 0 - 6.3-7.6 QD PHE 50 - QB ALA 116 far 0 100 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 2 out of 12 assignments used, quality = 0.99: HE21 GLN 59 + QB ALA 116 OK 99 99 100 100 2.0-4.4 850=97, 1.7/856=79...(16) HE21 GLN 59 + QB ALA 416 OK 65 99 70 94 4.2-12.4 4.0/8137=62, 3.5/1622=35...(14) HE21 GLN 64 - QB ALA 416 far 2 68 3 - 4.2-5.9 H ALA 95 - QB ALA 116 far 0 96 0 - 6.9-8.3 H GLY 57 - QB ALA 416 far 0 97 0 - 7.5-12.1 H GLY 57 - QB ALA 116 far 0 97 0 - 7.6-9.5 H ALA 95 - QB ALA 416 far 0 96 0 - 7.7-10.6 H LEU 122 - QB ALA 116 far 0 85 0 - 7.9-9.3 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 8.3-9.9 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 8.4-10.6 HE21 GLN 101 - QB ALA 416 far 0 100 0 - 9.7-13.8 H PHE 47 - QB ALA 416 far 0 73 0 - 9.9-12.8 Violated in 1 structures by 0.01 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.56 A increased from 3.16 A): 2 out of 7 assignments used, quality = 0.96: H ALA 117 + QB ALA 116 OK 94 95 100 99 2.2-3.6 3.7=88, 533/1662=61...(10) H ALA 61 + QB ALA 416 OK 41 90 90 50 3.2-8.2 3.5/1624=18, 891/8137=15...(6) H ALA 61 - QB ALA 116 far 0 90 0 - 4.6-6.3 H GLY 94 - QB ALA 116 far 0 100 0 - 7.6-8.8 H GLU 90 - QB ALA 116 far 0 68 0 - 8.3-9.4 H ALA 117 - QB ALA 416 far 0 95 0 - 8.4-13.9 H GLY 94 - QB ALA 416 far 0 100 0 - 9.1-11.7 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 3 assignments used, quality = 0.00: H VAL 119 - QB ALA 116 far 0 100 0 - 4.9-5.7 H GLN 91 - QB ALA 116 far 0 96 0 - 8.3-9.3 H GLN 91 - QB ALA 416 far 0 96 0 - 9.7-11.6 Violated in 20 structures by 1.47 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 3 out of 6 assignments used, quality = 0.98: H LEU 62 + QB ALA 416 OK 88 100 90 99 2.7-8.2 885/8139=74, 881/8137=34...(14) H LEU 62 + QB ALA 116 OK 76 100 88 87 3.5-5.6 4.8/1619=35, 888/1618=29...(10) H GLN 64 + QB ALA 416 OK 33 93 100 35 3.6-4.4 392/3897=22, 2247/1624=9 H LEU 93 - QB ALA 116 far 0 85 0 - 6.2-7.4 H GLN 64 - QB ALA 116 far 0 93 0 - 7.7-9.5 H LEU 93 - QB ALA 416 far 0 85 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 1 out of 8 assignments used, quality = 0.99: H ALA 116 + QB ALA 116 OK 99 100 100 99 2.0-2.3 981=88, 533/1294=31...(14) H GLN 59 - QB ALA 116 far 9 92 10 - 2.0-4.2 H GLN 59 - QB ALA 416 far 0 92 0 - 3.9-11.2 H LEU 68 - QB ALA 416 far 0 99 0 - 4.4-8.7 H LEU 89 - QB ALA 116 far 0 100 0 - 7.4-8.6 H ALA 116 - QB ALA 416 far 0 100 0 - 7.7-12.4 H GLN 101 - QB ALA 116 far 0 99 0 - 9.0-10.7 H LEU 89 - QB ALA 416 far 0 100 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 4.73 A): 1 out of 5 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.3-4.9 1271=97, 3.0/1623=88...(13) H GLY 110 - QB ALA 116 far 0 96 0 - 7.5-8.7 H GLU 113 - QB ALA 416 far 0 100 0 - 7.9-11.4 H VAL 88 - QB ALA 116 far 0 60 0 - 9.0-10.1 H VAL 88 - QB ALA 416 far 0 60 0 - 9.4-10.8 Violated in 4 structures by 0.02 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 0 76 0 - 4.0-6.1 QE TYR 52 - QB ALA 361 far 0 76 0 - 4.5-8.5 Violated in 20 structures by 2.24 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 52 - QB ALA 61 far 14 81 18 - 3.0-4.5 QD TYR 52 - QB ALA 361 far 0 81 0 - 5.5-8.9 Violated in 19 structures by 0.78 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.76: QD PHE 50 + QB ALA 61 OK 76 78 98 99 1.6-3.8 2.2/266=69, 277=68...(12) QE PHE 92 - QB ALA 61 far 17 100 18 - 1.8-4.9 QE PHE 92 - QB ALA 361 far 0 100 0 - 5.9-7.2 HD2 HIS 51 - QB ALA 61 far 0 98 0 - 7.2-9.3 QD PHE 50 - QB ALA 361 far 0 78 0 - 7.7-11.8 Violated in 1 structures by 0.01 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.67: QE PHE 50 + QB ALA 61 OK 67 68 100 98 1.4-2.6 266=65, 2.2/1666=63...(13) QE PHE 50 - QB ALA 361 far 0 68 0 - 6.3-10.6 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 6 assignments used, quality = 0.00: QE PHE 47 - QB ALA 61 far 0 100 0 - 5.0-6.9 H GLU 67 - QB ALA 61 far 0 93 0 - 6.9-7.6 H ILE 100 - QB ALA 61 far 0 96 0 - 7.8-10.4 HH2 TRP 72 - QB ALA 61 far 0 73 0 - 8.8-11.5 H GLU 67 - QB ALA 361 far 0 93 0 - 9.1-13.8 H ARG 103 - QB ALA 61 far 0 89 0 - 9.5-11.9 Violated in 20 structures by 1.80 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 6 assignments used, quality = 0.87: H ALA 61 + QB ALA 61 OK 87 89 100 98 2.1-2.4 3.1=91, 177/882=40...(9) H ALA 61 - QB ALA 361 far 0 89 0 - 5.9-8.8 H LEU 118 - QB ALA 361 far 0 65 0 - 7.8-13.0 H LEU 118 - QB ALA 61 far 0 65 0 - 8.4-10.7 H GLU 114 - QB ALA 361 far 0 76 0 - 8.6-12.8 H GLU 114 - QB ALA 61 far 0 76 0 - 8.9-10.0 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 5 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.1-2.5 882=99, 177/892=54...(21) H LEU 93 - QB ALA 61 far 5 98 5 - 3.8-5.3 H GLN 64 - QB ALA 61 far 0 100 0 - 4.3-5.2 H GLN 64 - QB ALA 361 far 0 100 0 - 5.9-11.3 H LEU 62 - QB ALA 361 far 0 100 0 - 7.2-8.5 Violated in 0 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 4.5-5.0 174/892=86, 2250/1607=76...(7) H GLU 60 - QB ALA 361 far 5 95 5 - 4.9-7.3 H CYS 69 - QB ALA 61 far 0 100 0 - 7.4-9.1 H GLN 105 - QB ALA 61 far 0 93 0 - 9.2-11.1 Violated in 1 structures by 0.01 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 5.40 A increased from 4.32 A): 2 out of 5 assignments used, quality = 0.91: H GLN 59 + QB ALA 61 OK 82 83 100 99 4.7-5.3 3.6/1605=83, 4.6/1671=61...(9) H GLN 59 + QB ALA 361 OK 49 83 90 66 5.0-7.7 162/3.1=26, 161/882=26...(6) H GLU 53 - QB ALA 61 far 4 78 5 - 4.8-8.2 H GLN 101 - QB ALA 61 far 0 65 0 - 6.7-9.2 H GLU 53 - QB ALA 361 far 0 78 0 - 7.7-12.3 Violated in 1 structures by 0.01 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 5.50 A increased from 4.64 A): 1 out of 5 assignments used, quality = 0.98: H LEU 96 + QG2 ILE 100 OK 98 98 100 100 4.2-5.7 1189/3465=88...(11) QD PHE 92 - QG2 ILE 100 far 7 99 8 - 5.3-7.2 HE22 GLN 107 - QG2 ILE 100 far 5 68 8 - 4.9-9.1 HE22 GLN 59 - QG2 ILE 100 far 0 96 0 - 7.1-9.9 HE22 GLN 59 - QG2 ILE 400 far 0 96 0 - 8.6-15.1 Violated in 1 structures by 0.01 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.97: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 3.7-3.8 235/2.1=83, 4.1=83...(20) H ARG 103 + QG2 ILE 100 OK 33 89 53 71 4.1-4.6 486/1676=46, 238/3.2=29...(6) 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 9 assignments used, quality = 0.60: H LEU 122 + QG2 ILE 100 OK 60 99 95 64 3.8-6.3 1328/1610=35...(4) HE21 GLN 101 - QG2 ILE 100 poor 18 89 20 - 4.4-6.2 H GLY 57 - QG2 ILE 400 far 8 78 10 - 4.8-11.1 H GLY 57 - QG2 ILE 100 far 4 78 5 - 5.1-8.6 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 5.9-9.4 H ALA 95 - QG2 ILE 100 far 0 73 0 - 6.3-8.1 HE21 GLN 64 - QG2 ILE 400 far 0 93 0 - 7.1-8.4 HE21 GLN 59 - QG2 ILE 400 far 0 83 0 - 9.1-14.7 HE21 GLN 64 - QG2 ILE 100 far 0 93 0 - 9.2-13.8 Violated in 2 structures by 0.08 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.87: H VAL 104 + QG2 ILE 100 OK 87 99 100 88 3.3-4.0 737/3.2=59, 725/1609=45...(8) H GLY 121 - QG2 ILE 100 far 7 99 8 - 4.8-6.7 H ARG 124 - QG2 ILE 100 far 3 63 5 - 4.1-7.1 H ALA 115 - QG2 ILE 100 far 0 65 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.94: H GLN 101 + QG2 ILE 100 OK 94 95 100 100 2.6-3.9 1136/2.1=80, 4.3=73...(16) H GLN 59 - QG2 ILE 100 far 0 83 0 - 5.3-8.1 H ALA 116 - QG2 ILE 100 far 0 100 0 - 7.0-8.5 H GLN 59 - QG2 ILE 400 far 0 83 0 - 7.5-12.9 H GLY 127 - QG2 ILE 100 far 0 83 0 - 8.4-13.7 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 4.4-5.4 147/1687=88, 166/1688=79...(9) QD2 LEU 62 - QB ALA 415 far 0 100 0 - 6.5-7.9 QD1 LEU 73 - QB ALA 115 far 0 100 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 4.45 A increased from 3.96 A): 1 out of 1 assignment used, quality = 0.77: QD1 LEU 96 + QB ALA 115 OK 77 81 100 95 3.7-4.8 165/1688=57, 148/1687=50...(9) 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 4 assignments used, quality = 0.48: QD2 LEU 89 + QB ALA 115 OK 48 65 100 73 1.6-2.9 1287/3.1=30...(10) QD1 LEU 65 - QB ALA 115 far 0 97 0 - 4.9-5.7 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 7.4-8.2 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 8.0-9.8 Violated in 1 structures by 0.00 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 2 out of 10 assignments used, quality = 0.67: QD2 LEU 118 + QB ALA 115 OK 53 81 68 98 2.9-4.4 3937/2.1=38, ~3942=31...(23) QQG VAL 104 + QB ALA 115 OK 29 78 100 37 2.4-3.3 3580/1688=17...(5) QG1 VAL 88 - QB ALA 115 far 0 95 0 - 4.8-5.3 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.4-6.5 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 5.6-7.0 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.0-8.0 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 7.3-8.4 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 7.3-8.5 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 8.1-9.7 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 8.5-9.3 Violated in 0 structures by 0.00 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 1.8-2.4 2.3/3686=56, 2.3/1684=52...(18) HG LEU 89 + QB ALA 115 OK 22 89 28 89 2.4-5.4 2.1/1680=84, ~1287=27, 4.3/515=5 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 5.1-8.4 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 5.8-11.3 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.5-8.2 QB LEU 84 - QB ALA 115 far 0 99 0 - 8.6-9.6 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 8.8-11.2 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 9.5-12.5 QD LYS 80 - QB ALA 415 far 0 99 0 - 10.0-13.8 QB LEU 84 - QB ALA 415 far 0 99 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 2 out of 10 assignments used, quality = 0.93: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 1.8-2.3 1.8/1684=55, 1283/3.1=51...(16) HG LEU 118 + QB ALA 115 OK 72 73 100 98 3.3-3.9 3888/2.1=56, 2.1/1681=48...(13) HB2 LEU 93 - QB ALA 115 poor 13 83 38 43 3.4-5.0 144/1687=13, 3.0/1684=13...(5) HB3 PRO 112 - QB ALA 115 far 0 100 0 - 4.5-5.0 QB ALA 61 - QB ALA 115 far 0 89 0 - 5.3-6.3 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.2-7.2 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.4-8.4 QB ALA 61 - QB ALA 415 far 0 89 0 - 8.2-10.5 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 8.6-9.4 HB3 GLU 113 - QB ALA 415 far 0 99 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 2 out of 8 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 2.1-2.8 1.8/3686=58, 2.3/1682=50...(17) HG LEU 93 + QB ALA 115 OK 31 100 65 48 2.8-5.8 3284/1687=19...(5) HB VAL 104 - QB ALA 115 far 0 60 0 - 4.3-5.3 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.8-6.6 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 7.3-11.3 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 8.1-10.1 QB ARG 70 - QB ALA 415 far 0 90 0 - 9.0-11.8 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 9.1-12.0 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 15 assignments used, quality = 0.98: HG2 PRO 109 + QB ALA 115 OK 96 97 100 99 2.3-3.1 1.8/1682=56, 2.3/3686=51...(16) QB GLU 114 + QB ALA 115 OK 48 100 50 97 3.6-4.5 3859/3.1=50, 5.0=34...(15) HB2 LEU 118 - QB ALA 115 far 15 100 15 - 3.5-5.7 QB GLN 59 - QB ALA 415 far 0 99 0 - 4.5-9.8 HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.7-5.3 QG GLU 90 - QB ALA 115 far 0 76 0 - 5.2-6.7 QB GLU 67 - QB ALA 415 far 0 100 0 - 5.6-8.6 QB GLN 59 - QB ALA 115 far 0 99 0 - 6.0-8.6 QB GLU 85 - QB ALA 115 far 0 99 0 - 6.2-7.6 QB GLN 105 - QB ALA 115 far 0 78 0 - 6.3-7.8 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 8.0-11.8 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 9.0-11.5 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 9.1-11.0 HB3 GLN 64 - QB ALA 415 far 0 73 0 - 9.4-11.2 HB3 GLN 64 - QB ALA 115 far 0 73 0 - 9.9-12.7 Violated in 0 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 = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.7-4.6 3.0/3686=77, 3674=76...(16) Violated in 0 structures by 0.00 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 92 + QB ALA 115 OK 99 100 100 99 1.8-3.6 145=71, 2.2/1688=65...(15) HE22 GLN 107 - QB ALA 115 far 0 78 0 - 5.6-7.7 H LEU 96 - QB ALA 115 far 0 95 0 - 6.1-7.6 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 6.5-9.0 HE22 GLN 59 - QB ALA 415 far 0 99 0 - 6.7-14.4 QD PHE 92 - QB ALA 415 far 0 100 0 - 9.1-11.7 Violated in 1 structures by 0.00 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 92 + QB ALA 115 OK 94 100 95 99 2.6-4.3 2.2/1687=70, 180=55...(12) QD PHE 50 - QB ALA 115 far 0 71 0 - 8.0-9.3 QE PHE 92 - QB ALA 415 far 0 100 0 - 8.8-11.7 Violated in 3 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 5 assignments used, quality = 0.99: H GLU 114 + QB ALA 115 OK 96 97 100 100 3.7-4.4 534/3.1=83, 1277/5.0=52...(13) H LEU 118 + QB ALA 115 OK 78 92 88 98 4.4-5.1 3895/2.1=84, 574/1295=67...(5) H ALA 61 - QB ALA 115 far 0 60 0 - 7.4-8.6 H ALA 61 - QB ALA 415 far 0 60 0 - 7.8-11.2 H ARG 123 - QB ALA 115 far 0 93 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 3 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.1-2.3 3.1=100 H VAL 104 - QB ALA 115 far 0 97 0 - 6.6-7.4 H GLY 121 - QB ALA 115 far 0 97 0 - 7.7-8.2 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 6 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.7-3.1 982=100, 565/3.1=54...(15) H LEU 89 - QB ALA 115 far 0 100 0 - 5.3-6.5 H GLN 59 - QB ALA 115 far 0 95 0 - 6.2-8.1 H GLN 59 - QB ALA 415 far 0 95 0 - 7.6-13.2 H GLN 101 - QB ALA 115 far 0 99 0 - 7.9-8.7 H LEU 68 - QB ALA 415 far 0 97 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 4.4-5.0 564/3.1=79, 1270=72...(10) H GLY 110 + QB ALA 115 OK 90 90 100 99 2.8-4.4 4.3/3686=64, 537/1263=61...(8) H VAL 88 - QB ALA 115 far 0 71 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 3.81 A): 2 out of 15 assignments used, quality = 0.92: H ALA 116 + QB ALA 117 OK 89 100 93 97 4.0-4.4 533/3.1=67, 1662/4.6=45...(9) H ALA 116 + QB ALA 363 OK 27 63 95 46 1.9-5.4 972=20, 533/1296=16...(5) H GLN 59 - QB ALA 363 far 4 45 10 - 2.0-8.0 H LEU 68 - QB ALA 417 far 0 100 0 - 4.8-6.8 H LEU 68 - QB ALA 63 far 0 64 0 - 5.1-6.2 H GLN 59 - QB ALA 117 far 0 81 0 - 6.0-8.5 H GLN 59 - QB ALA 63 far 0 45 0 - 6.7-7.7 H GLY 127 - QB ALA 117 far 0 81 0 - 7.0-17.2 H GLN 59 - QB ALA 417 far 0 81 0 - 7.2-16.0 H LEU 89 - QB ALA 363 far 0 64 0 - 7.8-10.4 H LEU 68 - QB ALA 363 far 0 64 0 - 7.9-16.2 H ALA 116 - QB ALA 63 far 0 63 0 - 8.6-11.4 H LEU 89 - QB ALA 63 far 0 64 0 - 9.0-10.6 H GLY 127 - QB ALA 363 far 0 45 0 - 9.1-18.8 H GLN 101 - QB ALA 363 far 0 55 0 - 9.9-11.7 Violated in 1 structures by 0.01 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 8 assignments used, quality = 0.87: H LEU 118 + QB ALA 117 OK 87 97 100 89 2.1-2.9 1304=79, 574/3.1=48 H LEU 118 - QB ALA 363 lone 9 59 78 19 3.0-8.2 574/1296=12, 3.6/522=8 H GLU 114 - QB ALA 363 poor 8 55 68 22 3.1-7.0 3.5/1696=10, 3817/3841=8...(4) HE21 GLN 71 - QB ALA 417 far 2 83 3 - 3.4-8.5 H GLU 114 - QB ALA 117 far 0 93 0 - 4.9-5.9 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 7.3-8.3 H GLU 114 - QB ALA 63 far 0 55 0 - 9.7-12.5 H GLU 85 - QB ALA 363 far 0 31 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 2 out of 10 assignments used, quality = 0.91: H ALA 117 + QB ALA 117 OK 88 100 100 88 2.1-2.6 1296=72, 574/1304=35...(6) H ALA 117 + QB ALA 363 OK 22 63 90 38 1.6-6.6 1296=20, 2.9/522=8...(7) H ALA 61 - QB ALA 363 far 0 40 0 - 3.4-10.3 H ALA 61 - QB ALA 63 far 0 40 0 - 4.6-5.2 H ALA 61 - QB ALA 417 far 0 73 0 - 4.7-12.7 H GLY 94 - QB ALA 363 far 0 59 0 - 8.4-11.4 H ALA 61 - QB ALA 117 far 0 73 0 - 9.2-11.1 H GLU 90 - QB ALA 363 far 0 49 0 - 9.3-11.0 H GLY 94 - QB ALA 63 far 0 59 0 - 9.4-10.7 H ALA 117 - QB ALA 63 far 0 63 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 1 out of 25 assignments used, quality = 0.45: HA GLU 113 + QB ALA 363 OK 45 87 100 51 2.8-4.5 4.0/3841=35, 2446/972=9...(5) HD3 PRO 58 - QB ALA 363 far 5 100 5 - 3.8-8.5 HA GLU 113 - QB ALA 117 far 1 49 3 - 4.8-5.8 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.1-6.9 QA GLY 128 - QB ALA 117 far 0 43 0 - 6.3-15.7 HA ARG 66 - QB ALA 363 far 0 90 0 - 6.6-13.8 HA ARG 66 - QB ALA 417 far 0 52 0 - 6.6-9.6 HD3 PRO 58 - QB ALA 117 far 0 64 0 - 6.6-8.7 HD3 PRO 112 - QB ALA 363 far 0 97 0 - 7.1-8.5 HA VAL 104 - QB ALA 117 far 0 48 0 - 7.2-8.1 HA GLU 113 - QB ALA 63 far 0 87 0 - 7.3-10.2 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 7.9-16.8 HA2 GLY 110 - QB ALA 363 far 0 100 0 - 8.0-11.6 QA GLY 128 - QB ALA 363 far 0 78 0 - 8.0-16.7 HA VAL 104 - QB ALA 363 far 0 85 0 - 8.0-10.7 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 8.8-9.8 HA GLU 54 - QB ALA 363 far 0 92 0 - 8.8-13.2 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 8.8-10.8 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 8.8-9.9 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 8.9-17.4 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 9.1-10.1 HD2 PRO 97 - QB ALA 363 far 0 100 0 - 9.3-12.7 HA ARG 48 - QB ALA 63 far 0 87 0 - 9.8-11.3 HA GLU 81 - QB ALA 63 far 0 89 0 - 9.9-11.5 HD2 PRO 126 - QB ALA 363 far 0 99 0 - 10.0-18.5 Violated in 2 structures by 0.02 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 2 out of 10 assignments used, quality = 0.98: H GLN 64 + QB ALA 63 OK 98 99 100 98 1.7-2.6 911=88, 180/900=44...(11) H GLN 64 + QB ALA 417 OK 23 62 90 41 1.8-8.2 392/2.1=24, 2.9/2062=8...(7) H LEU 62 - QB ALA 363 far 5 92 5 - 2.5-9.5 H GLN 64 - QB ALA 363 far 0 99 0 - 4.2-13.4 H LEU 62 - QB ALA 63 far 0 92 0 - 4.4-4.8 H LEU 62 - QB ALA 417 far 0 54 0 - 4.6-12.5 H LEU 93 - QB ALA 363 far 0 100 0 - 7.6-9.6 H LEU 62 - QB ALA 117 far 0 54 0 - 8.6-10.4 H LEU 93 - QB ALA 63 far 0 100 0 - 9.2-10.8 H LEU 93 - QB ALA 117 far 0 64 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.50 A increased from 4.00 A): 2 out of 6 assignments used, quality = 0.92: H LEU 65 + QB ALA 63 OK 80 81 100 100 4.1-4.5 181/911=82, 934=70...(9) H ARG 66 + QB ALA 63 OK 62 68 100 90 4.2-5.0 2319/2.1=61, 4.6/934=41...(5) H LEU 65 - QB ALA 417 poor 14 45 80 39 4.3-9.3 181/1697=16, 3.6/2062=14...(4) H ARG 66 - QB ALA 363 far 3 68 5 - 4.9-12.9 H ARG 66 - QB ALA 417 far 0 36 0 - 5.2-8.9 H LEU 65 - QB ALA 363 far 0 81 0 - 5.3-12.9 Violated in 0 structures by 0.00 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 3 out of 11 assignments used, quality = 0.86: H ALA 63 + QB ALA 63 OK 62 73 100 85 2.0-2.2 3.0=71, 180/911=29...(5) H ALA 117 + QB ALA 117 OK 49 61 100 80 2.1-2.6 3.1=61, 574/3.7=29...(6) H ALA 117 + QB ALA 363 OK 30 99 90 33 1.6-6.6 1296=15, 577/2.1=6...(7) H ALA 63 - QB ALA 363 far 4 73 5 - 1.8-11.5 H ALA 63 - QB ALA 417 far 3 40 8 - 2.5-10.3 H HIS 51 - QB ALA 417 far 0 35 0 - 7.5-12.1 H HIS 51 - QB ALA 63 far 0 65 0 - 8.4-9.5 H GLY 94 - QB ALA 363 far 0 76 0 - 8.4-11.4 H GLU 90 - QB ALA 363 far 0 100 0 - 9.3-11.0 H GLY 94 - QB ALA 63 far 0 76 0 - 9.4-10.7 H ALA 117 - QB ALA 63 far 0 99 0 - 9.9-12.5 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 2.4-3.3 817=97, 153/3.0=48...(10) H THR 56 - QB ALA 355 far 0 100 0 - 6.8-8.6 H HIS 51 - QB ALA 355 far 0 99 0 - 7.1-14.1 H HIS 51 - QB ALA 55 far 0 99 0 - 9.6-11.1 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 2.0-2.4 3.0=100 H GLU 54 - QB ALA 55 far 0 90 0 - 4.0-4.6 H GLU 53 - QB ALA 55 far 0 65 0 - 4.5-5.3 H GLU 53 - QB ALA 355 far 0 65 0 - 4.7-10.2 H GLU 54 - QB ALA 355 far 0 90 0 - 6.0-7.5 H ALA 55 - QB ALA 355 far 0 81 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 4.21 A increased from 3.54 A): 1 out of 9 assignments used, quality = 0.92: HB2 GLU 53 + QB ALA 55 OK 92 97 100 95 2.8-4.1 2.5/1710=81...(5) QB ARG 123 - QB ALA 355 lone 7 97 90 8 2.7-12.9 2109/2106=5, 2.5/8150=1 HB2 GLU 53 - QB ALA 355 far 2 97 3 - 4.3-10.1 HB3 GLU 125 - QB ALA 355 far 0 63 0 - 6.3-17.8 QB ARG 123 - QB ALA 55 far 0 97 0 - 6.6-12.1 HG LEU 122 - QB ALA 355 far 0 60 0 - 6.7-16.1 HB VAL 104 - QB ALA 355 far 0 100 0 - 8.5-16.3 HB3 PRO 126 - QB ALA 355 far 0 87 0 - 8.8-21.1 HB3 GLN 101 - QB ALA 355 far 0 95 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 1 out of 5 assignments used, quality = 0.98: QG GLU 53 + QB ALA 55 OK 98 99 100 99 2.1-3.8 2077=90, 2.5/1709=44...(11) QG GLU 53 - QB ALA 355 far 10 99 10 - 3.2-9.2 HB2 GLU 60 - QB ALA 55 far 0 85 0 - 6.6-8.7 HB2 GLU 60 - QB ALA 355 far 0 85 0 - 8.3-12.6 HB2 LEU 118 - QB ALA 355 far 0 73 0 - 9.9-18.6 Violated in 4 structures by 0.04 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.34 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + QB ALA 95 OK 99 99 100 100 2.9-4.4 8295=99, 2.1/1712=83...(14) QD2 LEU 65 - QB ALA 395 far 0 99 0 - 8.8-10.4 Violated in 1 structures by 0.01 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 65 + QB ALA 95 OK 97 98 100 99 3.1-3.7 2.1/1711=59...(13) QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.6-7.9 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 7.4-8.1 QD1 LEU 65 - QB ALA 395 far 0 98 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.99: QB TYR 52 + QB ALA 95 OK 99 100 100 99 1.5-3.0 2.3/246=64, 2059=61...(9) HB2 ASP 120 - QB ALA 395 far 0 92 0 - 6.1-9.8 QB TYR 52 - QB ALA 395 far 0 100 0 - 6.9-7.7 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 8.0-10.1 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 2 assignments used, quality = 0.92: HB2 PHE 50 + QB ALA 95 OK 92 97 95 100 4.4-5.9 2012=97, 2.6/278=96...(5) HB2 PHE 47 - QB ALA 95 far 0 100 0 - 8.2-9.6 Violated in 1 structures by 0.04 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.91 A increased from 4.36 A): 4 out of 12 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.9-5.0 4.8=100 HD3 PRO 58 + QB ALA 95 OK 67 87 90 85 4.7-8.5 1.8/8166=35, 2161/246=25...(8) HA LEU 62 + QB ALA 95 OK 38 90 45 92 5.2-6.0 2368/1712=68...(5) HD3 PRO 58 + QB ALA 395 OK 37 87 90 47 4.2-7.3 2161/246=22, 2160/234=12...(6) HD2 PRO 97 - QB ALA 95 poor 18 81 25 90 5.3-5.7 3413/3311=42...(7) HA GLU 113 - QB ALA 395 far 0 100 0 - 7.7-10.6 HA GLU 113 - QB ALA 95 far 0 100 0 - 7.9-10.0 HA LEU 62 - QB ALA 395 far 0 90 0 - 8.8-10.0 HA VAL 104 - QB ALA 95 far 0 100 0 - 8.9-10.7 HA ARG 66 - QB ALA 95 far 0 100 0 - 9.0-10.2 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 9.0-10.0 HD2 PRO 97 - QB ALA 395 far 0 81 0 - 9.8-10.6 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 3 assignments used, quality = 0.60: HA PHE 92 + QB ALA 95 OK 60 63 100 96 3.0-3.8 3232=43, 8288/1712=42...(15) HA GLU 90 - QB ALA 95 far 0 89 0 - 8.2-8.9 HA ILE 100 - QB ALA 95 far 0 97 0 - 8.4-8.8 Violated in 2 structures by 0.02 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.53 A increased from 4.26 A): 1 out of 8 assignments used, quality = 0.71: HA TYR 52 + QB ALA 95 OK 71 73 98 100 3.4-5.0 2.5/1713=85, 2.9/1727=79...(7) HA PHE 50 - QB ALA 95 far 5 90 5 - 4.8-6.7 HA GLN 64 - QB ALA 95 far 0 100 0 - 6.3-8.6 HA ALA 63 - QB ALA 95 far 0 73 0 - 7.4-8.6 HA ALA 63 - QB ALA 395 far 0 73 0 - 8.4-10.7 HA TYR 52 - QB ALA 395 far 0 73 0 - 8.6-10.1 HA GLN 64 - QB ALA 395 far 0 100 0 - 9.5-12.9 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 9.9-10.9 Violated in 1 structures by 0.02 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 4.60 A increased from 3.68 A): 1 out of 1 assignment used, quality = 0.88: HA HIS 51 + QB ALA 95 OK 88 100 100 88 3.1-4.5 151/1727=77, 3.0/787=49 Violated in 0 structures by 0.00 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.86 A increased from 4.10 A): 1 out of 1 assignment used, quality = 0.97: HE22 GLN 91 + QB ALA 95 OK 97 99 100 98 3.6-4.8 1162=75, 446/1111=63...(5) Violated in 0 structures by 0.00 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.78 A increased from 4.02 A): 2 out of 3 assignments used, quality = 0.92: HE22 GLN 101 + QB ALA 95 OK 77 93 95 86 3.0-5.9 447/1111=41, 433/1177=34...(5) HE21 GLN 91 + QB ALA 95 OK 64 65 100 98 3.8-4.8 1.7/1719=78, ~446=45...(7) HE22 GLN 105 - QB ALA 95 far 0 100 0 - 7.3-10.3 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 94 98 100 96 2.0-2.7 3.7=82, 4.6/1111=37...(8) QD PHE 92 + QB ALA 95 OK 62 68 95 96 2.6-4.1 2.2/160=47, 3.7/1716=42...(15) HE22 GLN 59 - QB ALA 395 poor 13 57 78 28 2.2-9.4 2402/8295=10, 1.7/8163=9...(6) HE22 GLN 59 - QB ALA 95 far 0 57 0 - 6.3-10.1 QD PHE 92 - QB ALA 395 far 0 68 0 - 8.1-9.2 H LEU 96 - QB ALA 395 far 0 98 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 2 out of 5 assignments used, quality = 1.00: QD PHE 50 + QB ALA 95 OK 99 100 100 99 2.6-3.3 278=87, 2.2/1723=50...(12) QE PHE 92 + QB ALA 95 OK 58 78 90 82 2.6-4.2 160=36, 2.2/1721=21...(10) HD2 HIS 51 - QB ALA 95 far 0 97 0 - 6.1-8.0 QE PHE 92 - QB ALA 395 far 0 78 0 - 6.6-8.0 QD PHE 50 - QB ALA 395 far 0 100 0 - 9.1-10.8 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 1.6-3.1 267=88, 2.2/278=77...(11) QE PHE 50 - QB ALA 395 far 0 89 0 - 7.3-9.3 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 10 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.2 3.0=100 HE21 GLN 59 - QB ALA 395 lone 9 97 45 20 3.1-9.0 847/2059=11, 3241/3232=5 HE21 GLN 101 - QB ALA 95 far 5 99 5 - 3.3-5.7 HE21 GLN 64 - QB ALA 95 far 2 73 3 - 3.6-6.9 H GLY 57 - QB ALA 95 far 0 96 0 - 5.2-7.0 H GLY 57 - QB ALA 395 far 0 96 0 - 6.3-7.4 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 6.4-9.6 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 6.8-10.4 H PHE 47 - QB ALA 95 far 0 78 0 - 9.1-10.9 H LEU 122 - QB ALA 95 far 0 89 0 - 10.0-12.5 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 6 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 3.9-4.4 431/1111=75, 1177=67...(14) H ALA 61 + QB ALA 95 OK 49 81 100 61 2.5-3.8 3.1/3310=31, 869/278=19...(4) H ALA 61 - QB ALA 395 far 0 81 0 - 6.5-7.7 H ALA 117 - QB ALA 395 far 0 99 0 - 7.2-11.6 H ALA 117 - QB ALA 95 far 0 99 0 - 7.3-10.2 H GLU 90 - QB ALA 95 far 0 81 0 - 8.7-9.3 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 6 assignments used, quality = 0.97: H LEU 93 + QB ALA 95 OK 93 96 98 100 4.8-5.4 3.6/1716=79, 3.0/3274=72...(14) H LEU 62 + QB ALA 95 OK 62 68 100 91 3.5-4.6 887/1712=42, 3.7/3310=37...(10) H GLN 64 - QB ALA 95 far 9 89 10 - 5.2-6.6 HE1 HIS 51 - QB ALA 95 far 0 96 0 - 6.5-8.2 H LEU 62 - QB ALA 395 far 0 68 0 - 7.4-8.1 H GLN 64 - QB ALA 395 far 0 89 0 - 7.9-10.6 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 = 1.00: H TYR 52 + QB ALA 95 OK 100 100 100 100 2.9-3.7 792=99, 791/1713=52...(11) H TYR 52 - QB ALA 395 far 0 100 0 - 9.9-10.8 Violated in 1 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 1 assignment used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 5.3-6.0 2.9/1716=96...(12) Violated in 6 structures by 0.06 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.59 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 3.1-3.6 2776/2.1=52...(14) HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 8.3-9.4 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 8.5-9.1 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 9.6-12.1 Violated in 1 structures by 0.00 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 3.52 A increased from 2.96 A): 2 out of 7 assignments used, quality = 0.83: HG2 ARG 78 + QG2 VAL 77 OK 62 85 75 98 1.9-4.3 3.0/1729=53, 1.8/2786=32...(14) QE MET 83 + QG2 VAL 77 OK 56 73 100 76 2.5-3.7 1643/2694=28...(7) QD LYS 80 - QG2 VAL 77 far 0 99 0 - 6.1-8.1 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 7.1-7.9 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 8.2-9.0 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 8.8-10.0 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 3.9-4.3 2.5/8159=74...(10) QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.5-6.0 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 5.7-7.5 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 7.7-8.7 Violated in 3 structures by 0.00 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 - 5.3-6.0 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 70 - QG2 VAL 77 far 0 76 0 - 8.5-9.7 HA CYS 69 - QG2 VAL 77 far 0 71 0 - 8.7-10.2 Violated in 20 structures by 4.51 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 5.50 A increased from 4.93 A): 1 out of 3 assignments used, quality = 0.84: HD2 PRO 75 + QG2 VAL 77 OK 84 99 85 99 5.4-6.1 3.6/2694=81, 310/1741=72...(4) HB3 SER 79 - QG2 VAL 77 far 0 97 0 - 7.3-8.0 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 7.9-9.3 Violated in 20 structures by 0.35 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 3.5/1737=86, 2.5/1731=81...(7) HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 9.7-11.0 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 1.9-2.0 1028=57, 1016/2.1=47...(18) 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 2.1-2.2 1027=77, 295/1737=57...(16) H LEU 84 - QG2 VAL 77 far 0 99 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 5.50 A increased from 4.73 A): 1 out of 1 assignment used, quality = 0.81: H ARG 74 + QG2 VAL 77 OK 81 98 98 85 5.0-6.1 305/1741=59...(3) Violated in 17 structures by 0.27 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 - 8.4-10.2 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 9 assignments used, quality = 1.00: HB3 LEU 96 + QD2 LEU 96 OK 97 98 100 98 2.0-2.6 3.2=88, 3.0/3312=36...(15) QG2 ILE 100 + QD2 LEU 96 OK 94 97 98 99 1.8-3.6 3465=68, 1609/2.1=46...(22) QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 4.5-7.2 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 5.4-6.8 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 6.5-7.7 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.6-8.7 QG2 ILE 100 - QD2 LEU 396 far 0 97 0 - 8.7-10.6 HB3 LEU 96 - QD2 LEU 396 far 0 98 0 - 8.9-11.7 QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 9.4-10.4 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 1.4-2.8 3949=100, 3951/2.1=70...(17) QG1 VAL 119 - QD2 LEU 396 far 0 100 0 - 7.6-10.8 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 1 out of 9 assignments used, quality = 0.97: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD2 LEU 96 far 10 98 10 - 1.8-5.9 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 6.7-7.9 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 7.8-9.4 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 8.1-9.3 HG LEU 96 - QD2 LEU 396 far 0 97 0 - 8.3-11.0 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 8.4-11.9 QB ARG 66 - QD2 LEU 396 far 0 76 0 - 8.6-11.0 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.92: HB3 PRO 58 + QD2 LEU 96 OK 92 93 100 99 1.3-3.3 2140/1753=52...(18) HG3 GLN 101 - QD2 LEU 96 far 12 99 13 - 4.7-6.7 HB2 GLN 101 - QD2 LEU 96 far 0 100 0 - 4.9-6.8 HB3 PRO 97 - QD2 LEU 96 far 0 68 0 - 6.2-6.8 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 6.6-7.9 HB3 PRO 58 - QD2 LEU 396 far 0 93 0 - 6.9-11.5 HG LEU 68 - QD2 LEU 396 far 0 81 0 - 9.5-15.2 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 0 out of 6 assignments used, quality = 0.00: HG2 PRO 97 - QD2 LEU 96 far 6 85 8 - 5.0-5.9 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.1-8.6 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 7.6-12.0 HB2 GLN 64 - QD2 LEU 396 far 0 83 0 - 8.2-10.8 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 9.3-11.6 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 9.3-12.3 Violated in 20 structures by 0.86 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 5.07 A increased from 4.27 A): 3 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.9-5.2 2.3/252=97, 4.0/240=76...(12) QB TYR 52 + QD2 LEU 396 OK 37 100 40 93 5.3-7.2 2.3/8339=55, ~8340=40...(7) HB2 ASP 120 + QD2 LEU 96 OK 32 85 63 60 4.3-6.7 3957/1753=59 HB2 ASP 120 - QD2 LEU 396 far 0 85 0 - 8.2-13.0 Violated in 0 structures by 0.00 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 4.17 A increased from 3.71 A): 3 out of 13 assignments used, quality = 0.99: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 3.2-4.5 1.8/3327=81, 3413=66...(23) HD3 PRO 58 + QD2 LEU 96 OK 85 97 90 98 3.5-4.9 3.0/1747=61...(18) HD3 PRO 58 + QD2 LEU 396 OK 33 97 58 60 4.4-10.4 2161/252=19, 2160/240=17...(10) HA GLU 54 - QD2 LEU 96 far 3 65 5 - 3.9-6.5 HA3 GLY 94 - QD2 LEU 96 far 2 90 3 - 4.7-7.1 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 5.4-9.1 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.4-7.7 HA GLU 54 - QD2 LEU 396 far 0 65 0 - 7.1-10.9 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 7.8-9.6 HD2 PRO 97 - QD2 LEU 396 far 0 93 0 - 8.6-11.8 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 9.0-9.9 HA GLU 113 - QD2 LEU 396 far 0 99 0 - 9.6-12.3 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 5.28 A increased from 4.97 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 4.5-5.3 3500/2.1=98, 3502=96...(23) Violated in 2 structures by 0.01 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 1.5-2.7 3949/2.1=71, 2.1/1754=61...(20) QD2 LEU 96 - QG2 VAL 419 far 0 100 0 - 6.8-10.6 Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.72 A increased from 3.51 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 1.7-3.9 2.1/1753=75, 3319/2.1=74...(16) QD1 LEU 96 - QG2 VAL 419 far 0 95 0 - 8.5-12.4 Violated in 1 structures by 0.01 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 9 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 91 100 98 94 1.8-3.3 2.3/1760=33, 2.3/2140=33...(13) QG GLU 54 - QG2 VAL 119 far 2 100 3 - 3.2-8.5 HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 5.2-7.4 HB2 GLN 64 - QG2 VAL 419 far 0 89 0 - 7.1-8.9 HG2 PRO 58 - QG2 VAL 419 far 0 100 0 - 7.4-14.8 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 8.1-13.8 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 8.2-10.9 HG3 GLU 67 - QG2 VAL 419 far 0 96 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 4.24 A increased from 3.99 A): 1 out of 1 assignment used, quality = 0.82: QD ARG 123 + QG2 VAL 119 OK 82 85 100 97 2.4-4.2 4025=81, 4027/1761=47...(5) Violated in 1 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 2.7-3.2 3.2=100 Violated in 6 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 10 assignments used, quality = 0.93: HD3 PRO 58 + QG2 VAL 119 OK 93 93 100 100 2.9-4.5 2156=92, 1.8/1760=89...(12) HA GLU 54 - QG2 VAL 119 far 10 100 10 - 4.2-7.7 HD2 PRO 97 - QG2 VAL 119 far 7 97 8 - 4.4-6.8 HD3 PRO 58 - QG2 VAL 419 far 0 93 0 - 5.4-14.1 HA GLU 54 - QG2 VAL 419 far 0 100 0 - 7.1-13.4 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 8.2-10.2 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 8.3-14.3 HD2 PRO 97 - QG2 VAL 419 far 0 97 0 - 8.5-13.3 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 9.2-13.1 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 9.8-11.9 Violated in 2 structures by 0.01 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.87: HA ALA 116 + QG2 VAL 119 OK 87 93 98 96 2.2-4.5 3959/2.1=50...(9) HA ALA 115 - QG2 VAL 119 far 9 68 13 - 4.5-7.1 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 8.3-10.6 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 8.3-10.1 HA ALA 116 - QG2 VAL 419 far 0 93 0 - 9.1-15.2 Violated in 4 structures by 0.04 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 1 out of 8 assignments used, quality = 0.99: HD2 PRO 58 + QG2 VAL 119 OK 99 99 100 100 1.5-3.7 2145=70, 1.8/2156=65...(13) HA LEU 96 - QG2 VAL 119 far 13 85 15 - 3.9-5.6 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 5.4-9.3 HD2 PRO 58 - QG2 VAL 419 far 0 99 0 - 6.4-14.8 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.6-9.1 HA ALA 63 - QG2 VAL 419 far 0 90 0 - 7.0-9.9 HA LEU 96 - QG2 VAL 419 far 0 85 0 - 8.2-12.6 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 2.7-3.4 3.0/806=65, 4027/4025=46...(10) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 9.1-12.2 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 HB THR 56 - QG2 THR 356 far 6 81 8 - 2.3-9.9 HA ALA 61 - QG2 THR 56 far 0 100 0 - 5.2-6.8 HA ALA 61 - QG2 THR 356 far 0 100 0 - 5.5-11.5 HA ARG 123 - QG2 THR 356 far 0 92 0 - 6.6-11.7 HA ARG 123 - QG2 THR 56 far 0 92 0 - 8.0-13.9 HA LEU 122 - QG2 THR 356 far 0 100 0 - 8.4-15.7 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 3 out of 11 assignments used, quality = 0.98: HA GLU 54 + QG2 THR 56 OK 89 100 90 99 3.4-6.1 3.6/812=58, 2184/248=58...(8) HD3 PRO 58 + QG2 THR 56 OK 63 81 95 83 4.9-6.1 4.8/827=61, 859/865=27...(5) HD3 PRO 58 + QG2 THR 356 OK 57 81 90 79 3.1-8.6 821/827=33, 859/865=23...(8) HD2 PRO 97 - QG2 THR 56 poor 20 87 33 69 4.4-6.5 3426/248=39, 3423/236=37...(4) HA GLU 54 - QG2 THR 356 far 0 100 0 - 6.0-7.2 HD2 PRO 97 - QG2 THR 356 far 0 87 0 - 6.3-8.1 HD2 PRO 126 - QG2 THR 356 far 0 93 0 - 7.5-16.8 QA GLY 128 - QG2 THR 56 far 0 100 0 - 8.2-21.6 QA GLY 128 - QG2 THR 356 far 0 100 0 - 8.4-16.3 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 8.5-9.7 HD3 PRO 98 - QG2 THR 356 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 7 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.5-2.9 2229=72, 1.8/2231=68...(16) HG3 GLU 60 - QG2 THR 356 far 8 81 10 - 2.9-10.7 HB2 PRO 58 - QG2 THR 356 far 0 87 0 - 5.0-9.3 HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.0-7.0 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 8.4-9.9 HG2 GLN 101 - QG2 THR 356 far 0 100 0 - 8.9-11.8 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.4-12.2 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 9 assignments used, quality = 1.00: QG GLU 53 + QG2 THR 56 OK 99 100 100 99 1.8-3.0 2078=71, 2.5/2081=41...(15) HB2 GLU 60 + QG2 THR 56 OK 74 76 98 100 1.7-3.6 1.8/1767=73, 2236=56...(14) QG GLU 53 - QG2 THR 356 far 10 100 10 - 1.9-9.6 HB2 GLU 60 - QG2 THR 356 far 0 76 0 - 4.3-10.4 HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.8-9.3 HB3 GLN 64 - QG2 THR 356 far 0 99 0 - 7.8-14.9 HB2 LEU 118 - QG2 THR 356 far 0 63 0 - 8.0-15.1 QB GLU 67 - QG2 THR 56 far 0 65 0 - 9.2-11.3 QB GLU 67 - QG2 THR 356 far 0 65 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 1 out of 10 assignments used, quality = 0.95: HB3 GLU 60 + QG2 THR 56 OK 95 98 98 100 1.7-3.5 2233=72, 1.8/2236=61...(17) HB2 GLU 53 - QG2 THR 56 poor 16 78 20 - 3.7-5.3 HB3 GLU 60 - QG2 THR 356 far 5 98 5 - 3.5-10.2 HB2 GLU 53 - QG2 THR 356 far 0 78 0 - 4.4-10.9 QB ARG 123 - QG2 THR 356 far 0 78 0 - 4.7-10.6 QB GLU 54 - QG2 THR 56 far 0 78 0 - 4.8-6.8 QB GLU 54 - QG2 THR 356 far 0 78 0 - 6.2-7.8 QB ARG 123 - QG2 THR 56 far 0 78 0 - 6.7-11.9 HB2 ARG 103 - QG2 THR 356 far 0 100 0 - 8.6-13.3 HB2 ARG 103 - QG2 THR 56 far 0 100 0 - 9.9-13.9 Violated in 1 structures by 0.00 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 0 out of 10 assignments used, quality = 0.00: QB ALA 61 - QG2 THR 56 far 0 76 0 - 4.5-5.8 QB ALA 61 - QG2 THR 356 far 0 76 0 - 5.1-8.6 HB3 GLU 125 - QG2 THR 356 far 0 85 0 - 6.4-14.2 HG LEU 122 - QG2 THR 356 far 0 87 0 - 6.4-13.3 HG LEU 118 - QG2 THR 356 far 0 87 0 - 7.8-14.0 HB2 ARG 124 - QG2 THR 356 far 0 85 0 - 7.8-15.5 HB3 ARG 103 - QG2 THR 356 far 0 100 0 - 9.1-14.5 HB2 ARG 124 - QG2 THR 56 far 0 85 0 - 9.2-17.7 HG LEU 122 - QG2 THR 56 far 0 87 0 - 9.4-14.6 HB3 GLU 113 - QG2 THR 356 far 0 100 0 - 9.7-15.3 Violated in 20 structures by 1.09 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 52 + QG2 THR 56 OK 99 100 100 99 1.5-4.5 236=82, 2.2/248=81...(10) QE TYR 52 + QG2 THR 356 OK 83 100 95 88 2.5-5.3 47/3.2=80, 400/827=23...(4) 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 = 0.89: HE22 GLN 64 + QG2 THR 56 OK 89 99 90 100 4.6-6.1 928=98, 1.7/919=90...(5) HE22 GLN 64 - QG2 THR 356 far 10 99 10 - 4.2-13.6 HZ PHE 92 - QG2 THR 356 lone 0 65 33 1 5.8-8.8 HZ PHE 92 - QG2 THR 56 far 0 65 0 - 6.9-8.5 Violated in 3 structures by 0.08 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 3 assignments used, quality = 0.00: H ILE 100 - QG2 THR 56 far 0 90 0 - 7.2-10.4 H ILE 100 - QG2 THR 356 far 0 90 0 - 8.3-10.7 H ARG 103 - QG2 THR 356 far 0 97 0 - 9.9-13.8 Violated in 20 structures by 2.76 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 4 76 5 - 4.2-5.9 HE21 GLN 64 - QG2 THR 356 far 0 76 0 - 4.6-12.5 Violated in 20 structures by 0.95 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 7 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 99 1.8-3.6 4.1=74, 2119/2.1=61...(12) H THR 56 - QG2 THR 356 far 0 60 0 - 4.5-8.4 H HIS 51 - QG2 THR 56 far 0 83 0 - 5.1-8.1 H ALA 117 - QG2 THR 356 far 0 92 0 - 6.2-13.2 H HIS 51 - QG2 THR 356 far 0 83 0 - 6.3-13.2 H ALA 63 - QG2 THR 56 far 0 89 0 - 6.7-8.6 H ALA 63 - QG2 THR 356 far 0 89 0 - 7.9-11.8 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 7 assignments used, quality = 0.65: HE1 HIS 51 + QG2 THR 56 OK 65 78 98 85 5.1-5.9 258/2078=55, 260/2081=45...(4) HE1 HIS 51 - QG2 THR 356 far 4 78 5 - 4.6-12.9 H GLN 64 - QG2 THR 56 far 0 99 0 - 6.3-8.7 H LEU 62 - QG2 THR 56 far 0 90 0 - 6.4-7.5 H GLN 64 - QG2 THR 356 far 0 99 0 - 7.5-13.1 H LEU 62 - QG2 THR 356 far 0 90 0 - 7.8-10.0 H LEU 93 - QG2 THR 56 far 0 100 0 - 9.8-10.7 Violated in 10 structures by 0.10 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.99: H GLU 53 + QG2 THR 56 OK 93 95 100 98 1.6-2.5 2093/2078=64...(8) H GLU 54 + QG2 THR 56 OK 86 100 90 95 4.2-6.0 4.6/2081=49, 4.7/812=42...(9) H GLU 53 - QG2 THR 356 far 9 95 10 - 2.6-10.1 H GLU 54 - QG2 THR 356 far 0 100 0 - 6.0-9.3 Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.94: H GLU 60 + QG2 THR 56 OK 94 99 95 100 3.1-5.5 865=96, 862/1767=77...(8) H GLU 60 - QG2 THR 356 far 2 99 3 - 4.9-7.8 Violated in 1 structures by 0.05 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 4 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 27 39 100 68 1.9-3.2 1635/1782=16...(15) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 4.2-6.4 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.9-3.2 1894=78, 1895/2.1=75...(12) QD2 LEU 87 + QD2 LEU 73 OK 87 87 100 100 1.4-2.5 3134=87, 3110/2.1=58...(25) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 6.6-9.0 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.25: ?HB3 LEU 73 + QD2 LEU 73 OK 25 87 100 29 1.9-3.2 998/4.9=10, 3169/3067=9...(4) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 1 out of 9 assignments used, quality = 0.99: QE MET 83 + QD2 LEU 73 OK 99 100 100 100 2.1-3.5 2937=71, 1635/2.1=49...(22) QB LEU 84 - QD2 LEU 73 far 0 87 0 - 4.0-5.3 HB2 LEU 86 - QD2 LEU 73 far 0 98 0 - 4.4-5.4 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 5.1-7.6 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 5.9-7.3 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 6.6-7.5 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 6.8-8.7 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 7.4-9.5 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 9.1-11.3 Violated in 1 structures by 0.01 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.97: HA LEU 73 + QD2 LEU 73 OK 97 100 98 100 1.9-3.4 238=92, 1922/2.1=50...(32) HD2 ARG 70 - QD2 LEU 73 far 0 99 0 - 7.0-8.0 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 9.5-11.3 Violated in 7 structures by 0.07 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.92: HA MET 83 + QD2 LEU 73 OK 92 92 100 100 2.8-4.3 2973=91, 3062/3068=64...(20) HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 8.1-9.7 Violated in 1 structures by 0.02 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 = 0.78: HA LEU 86 + QD2 LEU 73 OK 78 89 88 100 5.4-6.4 4.0/3068=92, 3.0/1101=84...(7) HA GLU 67 - QD2 LEU 73 far 0 99 0 - 8.0-9.3 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 8.4-9.5 HA3 GLY 39 - QD2 LEU 73 far 0 99 0 - 9.5-11.0 Violated in 17 structures by 0.28 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.63 A increased from 4.11 A): 2 out of 3 assignments used, quality = 0.91: H LEU 86 + QD2 LEU 73 OK 72 72 100 100 4.0-4.9 1101=73, 4.6/3068=64...(13) HD1 TRP 72 + QD2 LEU 73 OK 67 96 70 99 3.9-5.3 227=64, 2.6/262=62...(11) HZ PHE 47 - QD2 LEU 73 far 2 92 3 - 5.2-6.5 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 5 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.4-3.7 198=99, 2.5/207=69...(19) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 3.2-4.3 2.5/198=76, 207=65...(18) H TRP 72 - QD2 LEU 73 far 0 70 0 - 5.0-5.9 QE PHE 47 - QD2 LEU 73 far 0 100 0 - 5.0-6.2 H GLU 67 - QD2 LEU 73 far 0 87 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 3.6-4.5 1102=100, 1106/3134=77...(13) H ARG 46 - QD2 LEU 73 far 0 67 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 4.42 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 3.1-4.3 106=97, 1928/2.1=89...(19) H ARG 78 - QD2 LEU 73 far 0 59 0 - 6.0-7.0 Violated in 1 structures by 0.00 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.99: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 4.5-5.0 4.9=100 H ARG 48 - QD2 LEU 73 far 0 87 0 - 8.0-9.6 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 2.5-4.2 262=99, 2.8/198=88...(14) Violated in 0 structures by 0.00 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 4 assignments used, quality = 0.96: H ALA 42 + QB ALA 42 OK 92 100 100 92 2.0-2.0 700=87, 4.4/698=17...(5) H ALA 43 + QB ALA 42 OK 53 78 100 68 2.4-3.0 698=42, 4.4/700=20...(5) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 8.5-10.6 H VAL 119 - QB ALA 102 far 0 43 0 - 8.8-10.0 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 2 assignments used, quality = 0.55: H GLN 101 + QB ALA 102 OK 55 61 100 90 4.3-4.6 457/3.0=77, 3438/3448=44 H GLY 127 - QB ALA 102 far 0 52 0 - 6.2-16.6 Violated in 3 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 2.7-3.0 242=97, 230/3.0=50...(7) H ILE 100 - QB ALA 102 far 0 100 0 - 4.4-4.9 H TRP 72 - QB ALA 42 far 0 47 0 - 6.8-8.3 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 8.6-9.5 QE PHE 47 - QB ALA 42 far 0 67 0 - 8.6-9.3 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 = 0.97: H ALA 102 + QB ALA 102 OK 97 99 100 99 2.0-2.2 1210=96, 458/242=40...(6) H LEU 45 - QB ALA 42 far 0 47 0 - 4.6-4.8 H GLY 106 - QB ALA 102 far 0 76 0 - 5.3-5.8 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.72 A increased from 4.20 A): 2 out of 4 assignments used, quality = 0.90: HB2 PRO 98 + QB ALA 102 OK 69 81 100 86 3.8-5.0 2.3/3448=71, ~3437=41, ~484=18 QG GLN 105 + QB ALA 102 OK 68 78 88 100 4.9-5.5 1588/2.1=82, ~1587=68...(9) HG2 GLN 101 - QB ALA 102 far 0 100 0 - 5.6-6.3 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 9.2-11.8 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 7 assignments used, quality = 0.82: QD ARG 46 + QB ALA 42 OK 59 99 100 59 3.2-4.4 694/3.7=41, 1580/2.1=31 QD ARG 103 + QB ALA 102 OK 56 66 98 86 2.4-4.8 3560/242=64, 3552/3558=60 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.1-7.6 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.7-9.2 QD ARG 124 - QB ALA 102 far 0 38 0 - 8.0-13.2 HA LEU 73 - QB ALA 42 far 0 96 0 - 8.3-9.6 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.2-3.4 4.0=100 ?HB3 LEU 73 - HD3 ARG 44 far 1 58 3 - 5.4-9.3 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 8.1-10.7 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 2.7-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 44 far 2 85 3 - 5.4-9.3 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.96: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.2-2.7 4.0=100 QD1 LEU 73 + HD3 ARG 44 OK 49 100 68 72 4.3-7.0 206/200=30, 195/186=29...(8) 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 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 8.4-11.1 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 - 8.0-9.1 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 3.1-3.7 4.0=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 poor 13 87 33 45 3.9-8.0 261/256=18, 1151/3.0=13...(4) 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 25 68 50 72 4.4-6.3 5.3/256=38, 2643/4.1=34...(4) QB PRO 40 - HB2 ARG 44 far 7 100 8 - 5.3-7.2 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 2 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 3.1-3.7 4.0=100 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 2.3-3.4 1.8/1810=82, 4.0/1846=53...(9) 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 = 0.97: HB2 PHE 47 + HA ARG 44 OK 97 99 100 98 3.7-4.9 1.8/1809=79, 674/1846=55...(8) QD ARG 46 - HA ARG 44 far 0 71 0 - 5.8-6.9 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 68 - HB3 ARG 44 far 0 89 0 - 6.1-9.1 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 2.3-2.8 3.0=100 HB3 TRP 72 + HB3 ARG 44 OK 63 68 100 92 4.1-5.0 3.9/226=41, 2643/4.1=32...(10) QB PRO 40 + HB3 ARG 44 OK 24 100 50 49 4.7-6.0 220/226=41, 251/261=12 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 2 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.2-2.7 4.0=100 HB2 CYS 69 - HB3 ARG 44 far 2 92 3 - 6.1-7.6 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 2.4-3.0 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 2.2-2.9 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 8.4-9.9 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 2.2-2.8 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 5 assignments used, quality = 0.00: HB2 LEU 45 - HD2 ARG 44 far 0 97 0 - 6.5-8.3 HB2 LEU 86 - HD2 ARG 44 far 0 85 0 - 6.9-10.7 QE MET 83 - HD2 ARG 44 far 0 63 0 - 9.2-10.9 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 9.7-11.4 Violated in 20 structures by 2.65 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 2 assignments used, quality = 0.00: HB2 MET 83 - HD3 ARG 44 far 0 90 0 - 8.6-10.7 HB2 LEU 89 - HD3 ARG 44 far 0 57 0 - 9.7-13.0 Violated in 20 structures by 3.85 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 2 out of 3 assignments used, quality = 0.98: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.4-3.0 3.0=100 QD1 LEU 73 + HG3 ARG 44 OK 32 73 70 63 4.3-6.7 195/199=28, 261/263=24...(5) 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 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 6.7-9.1 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 6.7-9.5 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): 2 out of 5 assignments used, quality = 0.77: QB ALA 43 + HG3 ARG 44 OK 71 85 88 95 5.1-6.3 3.7/707=73, 1825/3.0=53...(5) HG LEU 45 + HG3 ARG 44 OK 23 71 53 61 3.0-7.6 5.3/692=53, 1825/3.0=17 QG ARG 48 - HG3 ARG 44 lone 1 63 93 1 3.6-6.1 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 43 + HB3 ARG 44 OK 97 99 100 98 4.0-4.4 716/4.1=77, 1629/3.0=44...(9) HG LEU 45 + HB3 ARG 44 OK 31 95 50 65 4.5-6.9 1949/4.6=59, 1824/3.0=13 QG ARG 48 - HB3 ARG 44 far 2 90 3 - 5.5-7.3 ?HB3 LEU 73 - HB3 ARG 44 far 1 48 3 - 5.5-8.1 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 7.6-9.1 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 2.3-2.9 3.0=100 HB2 CYS 69 - HG3 ARG 44 far 0 92 0 - 5.9-8.7 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 9.1-11.2 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 2.3-3.9 4.0=100 HB3 TRP 72 - HG3 ARG 44 far 5 68 8 - 4.9-7.3 QB PRO 40 - HG3 ARG 44 far 0 100 0 - 6.2-8.4 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 2 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-2.8 3.0=100 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 8.8-11.9 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 3.0-3.8 4.0=100 HB3 TRP 72 - HG2 ARG 44 far 0 68 0 - 6.4-7.6 QB PRO 40 - HG2 ARG 44 far 0 100 0 - 6.8-8.2 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 3 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 7.4-9.0 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.68: HD1 TRP 72 + HD3 ARG 44 OK 68 68 100 100 4.3-5.7 2.6/1836=76, 5.0/186=68...(9) HZ PHE 47 - HD3 ARG 44 far 13 76 18 - 5.7-7.5 H LEU 86 - HD3 ARG 44 far 0 95 0 - 8.1-11.3 Violated in 9 structures by 0.09 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 3 out of 3 assignments used, quality = 1.00: HH2 TRP 72 + HD3 ARG 44 OK 92 92 100 100 3.0-4.9 200=92, 2.5/186=91...(10) HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 1.8-3.9 186=87, 2.5/200=84...(12) QE PHE 47 + HD3 ARG 44 OK 72 93 95 81 3.9-5.4 ~1837=48, 1838/1.8=23...(7) 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 4.2-5.1 3.0/1149=83, 715/4.0=78...(9) 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 2.3-2.6 2.9=100 Violated in 0 structures by 0.00 A. Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 72 + HD3 ARG 44 OK 97 97 100 100 2.8-4.3 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 = 0.68: QD PHE 47 + HD2 ARG 44 OK 68 99 100 69 5.0-5.7 2.2/1838=26, 303/3.0=26...(5) Violated in 11 structures by 0.07 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 3 out of 3 assignments used, quality = 1.00: HH2 TRP 72 + HD2 ARG 44 OK 92 92 100 100 3.8-4.8 200/1.8=88, 2.5/185=74...(7) HZ2 TRP 72 + HD2 ARG 44 OK 87 87 100 100 3.1-4.3 186/1.8=86, 185=72...(11) QE PHE 47 + HD2 ARG 44 OK 80 93 100 86 4.2-5.3 2.2/1837=68, 1833/1.8=24...(5) 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 1 assignment used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1840 from c13no.peaks (8.12, 1.50, 29.57 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.9-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.2-3.5 4.1=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 = 0.94: HZ PHE 47 + HA ARG 44 OK 79 92 98 88 4.8-5.7 5.8/1810=48, 5.8/1809=48...(4) HD1 TRP 72 + HA ARG 44 OK 71 87 83 99 5.4-6.1 54/3.0=73, 1832/1149=54...(10) 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 4 assignments used, quality = 1.00: HZ2 TRP 72 + HA ARG 44 OK 99 99 100 99 4.0-5.8 186/1149=69, 199/4.0=63...(10) QE PHE 47 + HA ARG 44 OK 93 97 100 95 2.8-3.8 4.5/1810=56, 4.5/1809=56...(9) H TRP 72 - HA ARG 44 far 0 95 0 - 5.9-7.1 H GLU 67 - HA ARG 44 far 0 60 0 - 9.0-10.1 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 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 3.2-3.8 676=76, 397/663=69...(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 4.0-5.0 663=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 3.3-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-2.8 4.1=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 = 0.94: H LEU 45 + HG2 ARG 44 OK 94 100 100 94 2.6-4.4 692/1.8=84, 124/5.0=62 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 2 out of 9 assignments used, quality = 1.00: QD PHE 92 + HA LEU 62 OK 100 100 100 100 1.6-4.4 147/147=75, 8289/2368=54...(16) HE22 GLN 59 + HA LEU 362 OK 89 99 90 99 2.9-11.3 1.7/843=86, 866=80...(9) HZ PHE 92 - HA LEU 62 far 5 63 8 - 5.1-8.0 QD PHE 92 - HA LEU 362 far 0 100 0 - 6.9-9.6 H PHE 50 - HA LEU 45 far 0 52 0 - 6.9-7.3 H LEU 96 - HA LEU 62 far 0 92 0 - 6.9-9.8 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 7.0-9.7 HZ PHE 92 - HA LEU 362 far 0 63 0 - 7.4-10.5 H PHE 50 - HA LEU 62 far 0 71 0 - 9.1-10.4 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: H TRP 72 + HA LEU 73 OK 95 96 100 99 4.5-4.9 291/3.5=79, 315/3.0=74...(6) HZ2 TRP 72 + HA LEU 73 OK 92 99 98 95 4.9-5.8 198/1783=87, 195/4.1=33...(5) QE PHE 47 - HA LEU 73 far 0 97 0 - 7.9-8.7 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 3.3-3.6 3.5=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 3 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.6-2.8 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 7.9-9.2 HE21 GLN 71 - HA LEU 418 far 0 99 0 - 8.6-13.6 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 = 0.74: H GLY 121 + HA LEU 118 OK 74 78 100 94 3.0-3.7 619=77, 3909/3.0=31...(6) H GLY 128 - HA LEU 118 far 0 100 0 - 6.3-18.0 H VAL 104 - HA LEU 118 far 0 78 0 - 6.6-7.9 H ALA 115 - HA LEU 118 far 0 100 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HA GLN 91 OK 99 100 100 99 3.7-4.4 5.6=89, 1.7/1859=87, 446/1860=49 Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.77: HE21 GLN 91 + HA GLN 91 OK 77 81 100 96 3.6-4.2 5.6=76, 1.7/1858=75...(4) HE22 GLN 101 - HA GLN 91 far 0 83 0 - 6.8-7.9 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 6.9-11.0 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 = 0.97: H ALA 95 + HA GLN 91 OK 97 100 98 100 5.1-6.1 431/1861=86, 3.5/3220=76...(6) HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.3-8.3 HE21 GLN 59 - HA GLN 391 far 0 100 0 - 9.6-14.3 Violated in 19 structures by 0.35 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.96: H GLY 94 + HA GLN 91 OK 96 100 100 96 3.0-3.7 2.9/3220=53, 435=50...(6) H GLU 90 - HA GLN 91 far 0 63 0 - 5.1-5.3 H ALA 61 - HA GLN 91 far 0 93 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.27 A): 1 out of 3 assignments used, quality = 0.91: H LEU 93 + HA GLN 91 OK 91 92 100 99 3.7-4.5 421/3.6=79, 438/1861=72...(6) H LEU 62 - HA GLN 91 far 0 100 0 - 8.4-9.5 H LEU 45 - HA GLN 91 far 0 99 0 - 9.3-10.9 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 4 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 99 100 100 99 3.6-4.3 1188/3332=69...(10) QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.0-4.1 440/3.0=66, 148/3332=63...(17) HE22 GLN 59 - HA LEU 393 far 0 87 0 - 6.7-16.0 HE22 GLN 59 - HA LEU 93 far 0 87 0 - 9.2-11.9 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 5 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.5-4.4 431/3.6=89, 439/3.0=80...(15) HE21 GLN 101 + HA LEU 93 OK 99 100 100 99 3.7-4.9 1201/3332=68...(9) HE21 GLN 59 - HA LEU 393 far 0 100 0 - 7.3-16.0 HE21 GLN 59 - HA LEU 93 far 0 100 0 - 9.2-10.6 H GLY 57 - HA LEU 93 far 0 100 0 - 9.6-11.6 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 4 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.3-3.5 3.6=100 H ALA 61 - HA LEU 93 far 0 68 0 - 6.3-8.4 H ALA 117 - HA LEU 93 far 0 100 0 - 7.4-9.4 H GLU 90 - HA LEU 93 far 0 90 0 - 7.7-8.2 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 2 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 62 - HA LEU 93 far 0 96 0 - 6.2-8.6 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 - HB3 LEU 45 far 0 78 0 - 5.8-6.7 Violated in 20 structures by 2.15 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.9-4.0 4.4=98, 665/1.8=90...(8) Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 3.3-3.6 3.7=100 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 2.1-3.2 883=99, 885/1.8=62...(16) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.1-2.7 685=91, 690/3.1=39...(13) H GLN 64 - HB2 LEU 362 far 0 100 0 - 4.1-11.4 H LEU 62 - HB2 LEU 362 far 0 99 0 - 4.2-7.3 H GLN 64 - HB2 LEU 62 far 0 100 0 - 5.0-6.1 H LEU 93 - HB2 LEU 62 far 0 98 0 - 7.6-9.8 H LEU 93 - HB2 LEU 362 far 0 98 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.2-3.4 665=91, 667/1.8=76...(9) Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.77 A increased from 4.02 A): 2 out of 9 assignments used, quality = 1.00: HA GLN 59 + HB3 LEU 62 OK 99 100 100 99 2.0-5.0 2215/4.1=63, 2198/1.8=55...(17) HA GLN 59 + HB3 LEU 362 OK 62 100 65 95 3.0-9.8 2196/3.1=37, 2195/3.1=29...(15) HA PRO 112 - HB3 LEU 362 far 6 76 8 - 5.1-11.8 HA LEU 89 - HB3 LEU 62 far 4 81 5 - 4.6-8.6 HA PRO 112 - HB3 LEU 62 far 4 76 5 - 2.6-7.4 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 6.5-12.0 HA ALA 115 - HB3 LEU 362 far 0 83 0 - 7.0-16.2 HA LEU 89 - HB3 LEU 362 far 0 81 0 - 7.5-13.2 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 9.0-11.6 Violated in 1 structures by 0.00 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 3 out of 11 assignments used, quality = 1.00: HA GLN 59 + HB2 LEU 62 OK 99 100 100 99 2.0-3.6 2215/883=57, 2198=57...(17) HA GLN 59 + HB2 LEU 362 OK 63 100 70 91 3.4-8.7 2198=29, 2196/3.1=28...(15) HA ARG 46 + HB2 LEU 45 OK 55 73 78 97 4.1-5.4 3.0/665=68, ~667=40...(9) HA PRO 112 - HB2 LEU 62 far 4 76 5 - 4.3-7.3 HA PRO 112 - HB2 LEU 362 far 0 76 0 - 5.1-10.6 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 6.3-8.8 HA ALA 115 - HB2 LEU 362 far 0 83 0 - 7.0-15.2 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 7.7-11.6 HA LEU 89 - HB2 LEU 362 far 0 81 0 - 7.9-12.0 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 8.8-11.3 QA GLY 121 - HB2 LEU 362 far 0 83 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 - HB2 LEU 45 far 6 78 8 - 4.5-5.4 Violated in 20 structures by 0.89 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 2.1-3.6 4.1=88, 883/1.8=87...(17) H LEU 62 - HB3 LEU 362 far 2 96 3 - 4.2-8.8 H GLN 64 - HB3 LEU 62 far 0 100 0 - 5.1-6.9 H GLN 64 - HB3 LEU 362 far 0 100 0 - 5.8-11.9 H LEU 93 - HB3 LEU 62 far 0 100 0 - 6.4-10.1 H LEU 93 - HB3 LEU 362 far 0 100 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.3-3.2 899=96, 901/1.8=86...(8) H ALA 63 - HB2 LEU 362 far 7 97 8 - 3.0-8.9 H ALA 117 - HB2 LEU 362 far 4 78 5 - 3.6-13.5 H ALA 117 - HB2 LEU 62 far 0 78 0 - 6.5-10.4 H GLU 90 - HB2 LEU 62 far 0 98 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 5.21 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 4.4-5.1 3945=98, 4006/4013=95...(7) Violated in 1 structures by 0.01 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 2.9-4.3 4.5=99, 1884/1.8=77...(11) H LEU 118 - HB3 LEU 122 far 0 93 0 - 8.0-9.3 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 99 2.9-4.5 4006/3.2=78, 4002/3.0=68...(7) Violated in 1 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 = 0.97: H ARG 123 + HB2 LEU 122 OK 97 98 100 99 1.9-4.4 4.5=99 H LEU 118 - HB2 LEU 122 far 0 83 0 - 6.3-7.9 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.4-5.2 1319=87, 617/3986=83...(11) H VAL 104 + HB2 LEU 122 OK 60 98 95 64 3.8-6.3 726/3.2=33, 4.7/568=27...(4) H GLY 128 - HB2 LEU 122 far 0 89 0 - 6.2-16.4 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 5.50 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 86 + HB3 LEU 89 OK 99 100 100 99 3.6-5.7 1888/1.8=88...(3) Violated in 2 structures by 0.01 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.82: HA LEU 86 + HB2 LEU 89 OK 82 97 100 84 3.6-4.9 3088/4.0=49, 1886/1.8=48 Violated in 1 structures by 0.02 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.3-3.9 4.6=100 H GLY 94 - HB2 LEU 89 far 0 96 0 - 8.6-9.4 H ALA 117 - HB2 LEU 89 far 0 100 0 - 9.7-11.3 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 6 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 2.6-4.0 4.6=100 H GLY 94 - HB3 LEU 89 far 0 87 0 - 8.5-9.5 H ALA 117 - HB3 LEU 89 far 0 100 0 - 8.6-11.5 H ALA 63 - HB3 LEU 89 far 0 60 0 - 9.6-12.1 H ALA 63 - HB3 LEU 389 far 0 60 0 - 9.8-12.2 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 1.9-3.2 2.1/1895=94, 2.1/1896=94...(12) 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 2.0-2.5 2.1/1896=91, 2.1/1894=89...(12) 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 1 assignment used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.3-2.9 2.1/1895=92, 2.1/1894=89...(8) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 3 out of 9 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 2.4-3.2 1782/1894=91...(13) HG2 ARG 70 +?HB3 LEU 73 OK 67 73 93 99 4.3-6.7 2574/1933=73...(6) QB LEU 84 +?HB3 LEU 73 OK 40 95 43 99 4.8-5.9 2.5/1933=97...(4) QD LYS 80 -?HB3 LEU 73 poor 15 65 23 - 4.1-8.4 Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.36 A increased from 5.05 A): 1 out of 3 assignments used, quality = 0.98: HG3 MET 83 +?HB3 LEU 73 OK 98 98 100 100 4.3-5.2 2956/1894=88...(7) 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 2 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.6-3.0 3.0/753=95, 3.0/1900=94...(8) Violated in 0 structures by 0.00 A. Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=100, 1896/3.0=76...(11) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 3 out of 4 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 86 97 100 89 1.8-1.8 8277/3.2=38, 754/4.0=37...(8) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.4-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 62 69 100 91 2.3-2.9 2.1/1920=43, 2.1/243=39...(7) Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 3 out of 17 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 1.7-2.2 1782/3.2=83, 8122/1.8=68...(19) QE MET 83 +?HB3 LEU 73 OK 84 90 100 93 2.4-3.2 1782/243=41, 2648/235=35...(9) HG2 ARG 70 +?HB3 LEU 73 OK 35 62 88 65 4.3-6.7 3659/998=35, 4.1/1905=29...(4) QD LYS 80 -?HB3 LEU 73 poor 12 55 23 - 4.1-8.4 HG2 ARG 70 - HB2 LEU 73 far 11 73 15 - 4.0-6.6 QB LEU 84 -?HB3 LEU 73 poor 9 83 33 33 4.8-5.9 2939/1920=28, 1912/1910=7 QD LYS 80 - HB2 LEU 73 far 8 65 13 - 4.5-8.8 HG2 ARG 78 - HB2 LEU 73 far 3 100 3 - 4.9-8.3 QB LEU 84 - HB2 LEU 73 far 2 95 3 - 5.1-6.5 HB3 ARG 74 - HB2 LEU 73 far 0 60 0 - 6.0-6.5 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 7.6-8.9 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 12 assignments used, quality = 0.97: HG3 MET 83 + HB2 LEU 73 OK 93 93 100 100 2.8-4.0 2956/3.2=61, ~2949=42...(26) HG3 MET 83 +?HB3 LEU 73 OK 55 82 100 67 4.3-5.2 2956/243=34, 3.4/1902=32 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 7.2-8.4 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 7.7-10.3 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 8.4-9.3 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 9.3-10.9 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 9.5-11.6 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 = 0.95: HA ARG 70 +?HB3 LEU 73 OK 95 95 100 100 2.1-4.2 2996/1933=99, 319/753=85...(9) 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 = 0.98: HA ARG 70 + HB2 LEU 73 OK 94 95 100 100 2.7-4.8 1904/1.8=80, 2610/4.6=67...(11) HA ARG 70 +?HB3 LEU 73 OK 71 83 100 85 2.1-4.2 2610/998=42...(6) 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 2.1-2.5 753=100, 3.0/1899=87...(12) 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 3.0-3.6 4.0=100 H LEU 73 +?HB3 LEU 73 OK 87 89 100 97 2.1-2.5 752=46, 3.0/235=41...(9) H ARG 78 - HB2 LEU 73 far 0 63 0 - 5.8-6.4 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 2.4-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 85 92 100 93 2.3-2.9 1920/2.1=45, 243/2.1=43...(7) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.0-11.5 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...(11) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.59 A increased from 4.08 A): 3 out of 8 assignments used, quality = 1.00: QE MET 83 + HG LEU 73 OK 100 100 100 100 1.7-4.5 1782/2.1=95, 1635/2.1=71...(16) QB LEU 84 + HG LEU 73 OK 30 81 38 100 4.0-7.2 ~3067=59, ~2997=55...(20) HG LEU 86 + HG LEU 73 OK 23 60 40 96 3.6-6.8 ~3068=70, 3066/2.1=47...(7) HB3 ARG 74 - HG LEU 73 far 0 81 0 - 6.0-8.5 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 6.4-8.3 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 7.2-10.4 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 7.6-12.4 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 76 - HG LEU 73 far 0 97 0 - 6.5-12.5 HB VAL 88 - HG LEU 73 far 0 63 0 - 6.7-10.3 HG2 PRO 40 - HG LEU 73 far 0 63 0 - 7.0-10.8 HG2 GLU 41 - HG LEU 73 far 0 81 0 - 8.7-13.6 HB2 LEU 89 - HG LEU 73 far 0 60 0 - 9.0-11.7 Violated in 20 structures by 1.81 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 2 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 - 6.3-8.8 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 4 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 17 39 100 44 2.3-2.9 1777/2.1=18, 755/1936=8...(7) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 4.9-7.8 QD2 LEU 62 - HG LEU 73 far 0 100 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 1916 from c13no.peaks (0.28, 0.28, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 73 + QD1 LEU 73 OK 100 100 - 100 Peak 1918 from c13no.peaks (0.75, 0.28, 26.98 ppm; 2.59 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + QD1 LEU 73 OK 86 93 98 94 1.5-2.9 2997=55, 3067/2.1=34...(14) QD1 LEU 87 + QD1 LEU 73 OK 83 93 93 97 2.4-3.4 3115=53, 2.1/3110=39...(20) ?HB3 LEU 73 + QD1 LEU 73 OK 61 96 100 64 2.0-2.5 1932/2.1=26...(8) QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 6.4-7.8 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 6.7-9.6 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.0-2.5 1895=70, 1896/2.1=64...(12) QD2 LEU 87 + QD1 LEU 73 OK 65 65 100 100 1.5-1.9 2.1/3115=61, 3110=55...(26) QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 4.9-7.5 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 6.9-9.0 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 4 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.0-3.2 3.2=100 ?HB3 LEU 73 + QD1 LEU 73 OK 85 92 100 93 2.0-2.5 242=38, 243/2.1=35...(9) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 6.6-8.7 QB ALA 116 - QD1 LEU 373 far 0 96 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 3 out of 10 assignments used, quality = 0.90: HG LEU 87 + QD1 LEU 73 OK 64 65 98 100 1.6-3.9 2.1/3115=69, 2.1/3110=62...(20) QE MET 83 + QD1 LEU 73 OK 61 99 63 100 1.9-4.2 1635=72, 1782/2.1=61...(22) HG LEU 86 + QD1 LEU 73 OK 27 73 43 87 2.9-5.5 ~3068=37, 3066/2.1=29...(13) QB LEU 84 - QD1 LEU 73 poor 19 68 28 - 2.7-4.7 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 5.1-9.3 HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 5.3-6.7 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 5.3-7.4 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 6.3-8.5 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 6.9-10.1 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 8.7-11.4 Violated in 1 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.2-3.9 4.1=86, 1783/2.1=80...(37) HD2 ARG 70 - QD1 LEU 73 far 0 100 0 - 4.8-6.9 QD ARG 74 - QD1 LEU 73 far 0 60 0 - 4.8-7.1 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 8.7-11.2 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 3 assignments used, quality = 0.78: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 1.6-3.2 3.8/2997=65, 2940=64...(20) HA VAL 88 - QD1 LEU 73 far 2 71 3 - 5.0-6.7 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.2-10.9 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 2.7-5.5 2972=99, 2973/2.1=99...(19) Violated in 1 structures by 0.00 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.97: HE3 TRP 72 + QD1 LEU 73 OK 88 100 90 98 2.5-5.7 210=45, 211/2.1=41...(14) HZ3 TRP 72 + QD1 LEU 73 OK 76 85 90 99 2.7-5.3 215/3110=45, 218/2.1=40...(16) Violated in 2 structures by 0.07 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + QD1 LEU 73 OK 100 100 100 100 2.8-4.8 198/2.1=82, 192/3110=52...(21) H TRP 72 + QD1 LEU 73 OK 65 76 90 95 3.0-5.6 4.6/1928=52, 1341/2.1=37...(12) HH2 TRP 72 + QD1 LEU 73 OK 58 60 98 100 2.9-4.8 ~198=50, 207/2.1=45...(16) QE PHE 47 + QD1 LEU 73 OK 52 100 90 58 4.2-5.6 318/3115=23, 316/3148=22...(8) H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 73 OK 100 100 100 100 3.5-5.2 1103=100, 1104/3115=88...(14) H ARG 46 - QD1 LEU 73 far 0 73 0 - 7.9-10.8 Violated in 1 structures by 0.02 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.97: H LEU 73 + QD1 LEU 73 OK 97 100 98 100 1.8-4.2 755=70, 1936/2.1=55...(19) Violated in 2 structures by 0.05 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 2.5-4.5 4.9=100 H ARG 48 - QD1 LEU 73 far 0 73 0 - 6.8-9.5 Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: 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 87 97 100 89 1.9-3.2 8277/2.1=40...(7) QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 7.3-8.4 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + QD2 LEU 73 OK 97 100 98 100 1.8-3.7 3067=78, 2997/2.1=60...(22) ?HB3 LEU 73 + QD2 LEU 73 OK 69 94 100 74 1.9-3.2 1636/1782=28...(7) QD1 LEU 87 - QD2 LEU 73 far 5 100 5 - 3.5-4.6 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 7.0-10.6 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 7.9-8.9 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 +?HB3 LEU 73 OK 100 100 100 100 2.1-3.1 3067/1894=76...(16) QD1 LEU 87 -?HB3 LEU 73 far 5 100 5 - 4.2-5.6 Violated in 1 structures by 0.02 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 5.50 A increased from 4.80 A): 2 out of 2 assignments used, quality = 0.96: HE3 TRP 72 + HG LEU 73 OK 88 96 93 100 3.7-6.3 211/2.1=78, ~218=60...(11) HZ3 TRP 72 + HG LEU 73 OK 63 68 93 100 4.3-6.7 ~207=69, 218/2.1=59...(15) Violated in 2 structures by 0.09 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 5.50 A increased from 4.90 A): 2 out of 4 assignments used, quality = 0.99: HZ2 TRP 72 + HG LEU 73 OK 97 100 98 100 3.4-6.0 198/2.1=99, ~207=68...(17) H TRP 72 + HG LEU 73 OK 76 81 95 99 4.2-6.5 4.6/1936=70, 1341/2.1=63...(10) QE PHE 47 - HG LEU 73 far 5 100 5 - 5.9-8.1 H GLU 67 - HG LEU 73 far 0 81 0 - 8.2-11.0 Violated in 0 structures by 0.00 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 2.6-4.1 1928/2.1=82, 753/3.0=68...(21) H ARG 78 - HG LEU 73 far 0 65 0 - 6.1-9.4 Violated in 2 structures by 0.02 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - QG ARG 74 far 0 54 0 - 5.5-6.3 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 7.5-8.5 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 9.0-10.2 QD2 LEU 45 - QG ARG 74 far 0 60 0 - 9.1-12.3 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 4 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 - 5.1-6.9 HG LEU 73 - HG LEU 45 far 0 57 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-2.6 3.1=90, 1.8/1941=52...(15) QB ALA 115 - QD1 LEU 89 far 1 51 3 - 3.3-5.0 HB3 LEU 93 - QD1 LEU 89 far 0 42 0 - 5.1-8.9 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 7.5-9.9 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 9.2-13.3 Violated in 1 structures by 0.01 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 7 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 0 100 0 - 5.0-7.6 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 5.4-6.5 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 6.4-10.1 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.9-9.5 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 8.2-10.2 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 8.2-10.6 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 12 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.5 3.1=80, 1.8/1939=63...(15) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD1 LEU 89 far 0 59 0 - 3.7-5.6 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 3.8-6.4 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 5.1-6.3 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 6.5-8.4 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 7.1-8.1 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 7.5-10.1 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 8.6-11.0 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 9.2-13.6 QE MET 83 - QD1 LEU 89 far 0 47 0 - 9.6-10.4 QD LYS 80 - QD1 LEU 389 far 0 52 0 - 9.7-13.4 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 6 assignments used, quality = 0.99: HB3 LEU 45 + QD2 LEU 45 OK 97 99 100 98 2.2-3.2 3.1=63, 1939/2.1=48...(15) QB ALA 115 + QD2 LEU 89 OK 67 96 100 69 1.6-2.9 1680=35, 3.1/1287=14...(9) HB3 LEU 93 - QD2 LEU 89 far 0 59 0 - 4.4-6.5 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 5.4-8.6 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 7.4-11.9 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 7 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 far 10 81 13 - 2.0-6.4 QG ARG 48 - QD2 LEU 45 far 0 99 0 - 3.8-6.1 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 4.8-6.8 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.6-7.9 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 7.4-9.5 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 11 assignments used, quality = 1.00: HB2 LEU 45 + QD2 LEU 45 OK 99 100 100 99 2.3-3.2 3.1=75, 3.0/764=44...(13) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HG3 PRO 109 + QD2 LEU 89 OK 24 97 100 25 2.3-3.4 1262/3199=15, 1682/1680=12 QB ARG 48 - QD2 LEU 45 far 3 65 5 - 3.4-5.1 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 6.1-9.6 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 6.8-7.7 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 7.4-11.7 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 7.5-8.3 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 7.6-8.4 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.2-3.2 3.1=100 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.6 3.1=100 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A): 1 out of 5 assignments used, quality = 0.77: HA ALA 42 + QD1 LEU 45 OK 77 83 100 94 2.0-3.3 1581=78, 1583/3.1=44...(7) HA GLU 90 - QD1 LEU 89 poor 18 61 50 61 2.1-4.6 ~1145=21, ~3186=18...(5) HA ALA 43 - QD1 LEU 45 far 0 99 0 - 4.7-6.3 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 6.4-8.3 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 8.9-11.9 Violated in 1 structures by 0.00 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 3.94 A increased from 3.71 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 2.0-4.0 690/2.1=72, 685/3.0=70...(13) H LEU 45 - QG ARG 74 far 0 60 0 - 9.6-11.1 Violated in 1 structures by 0.00 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.4-4.0 688=95, 690/2.1=74...(12) H LEU 93 - QD1 LEU 89 far 3 45 8 - 4.4-7.0 H LEU 62 - QD1 LEU 89 far 0 60 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 5.20 A increased from 4.63 A): 2 out of 4 assignments used, quality = 0.98: H ALA 42 + QD1 LEU 45 OK 95 98 100 97 4.2-5.2 3.0/1581=92, ~1583=49, ~36=15 H ALA 43 + QD1 LEU 45 OK 52 68 90 85 4.8-5.9 3.6/1581=85 H GLU 85 - QD1 LEU 89 far 0 54 0 - 6.4-7.7 H VAL 119 - QD1 LEU 89 far 0 45 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.73 A increased from 4.45 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 3.5-4.7 669=89, 665/3.1=84...(10) H LEU 87 - QD1 LEU 89 far 7 41 18 - 5.1-5.9 Violated in 4 structures by 0.01 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.9-4.0 3.0/764=75, 1949/2.1=66...(11) H LEU 93 + QD2 LEU 89 OK 34 81 73 57 3.5-4.8 444/3185=37, 4.9/3200=27...(4) H LEU 62 - QD2 LEU 89 far 0 98 0 - 6.6-8.8 H GLN 64 - QD2 LEU 389 far 0 90 0 - 9.3-10.5 H LEU 62 - QD2 LEU 389 far 0 98 0 - 9.3-12.4 H GLN 64 - QD2 LEU 89 far 0 90 0 - 9.5-11.7 Violated in 1 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 2 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 4.8-5.2 748=98, 1958/764=80 H ASP 120 - QD2 LEU 89 far 0 83 0 - 8.5-10.3 Violated in 1 structures by 0.00 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 2.8-4.6 3.6/764=82, 665/3.1=81...(9) H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.6-7.2 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 2 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 - 8.6-9.3 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 6 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.6-2.7 3.0=100 H GLN 64 - HA LEU 62 far 0 72 0 - 4.5-5.6 H LEU 93 - HA LEU 62 far 0 64 0 - 5.5-7.8 H GLN 64 - HA LEU 362 far 0 72 0 - 6.7-12.7 H LEU 62 - HA LEU 362 far 0 82 0 - 6.8-9.0 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 2 assignments used, quality = 0.93: H ARG 48 + HA LEU 45 OK 93 100 100 93 3.4-3.7 1954/764=53, 138/759=48...(6) H ASP 120 - HA LEU 362 far 0 66 0 - 10.0-14.7 Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.1-2.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 3.1-3.6 664/2.1=93, 4.4=83...(9) Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 2.1-3.2 661=90, 664/2.9=84...(10) 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 6 assignments used, quality = 0.90: H ARG 103 + QD ARG 103 OK 90 90 100 100 2.8-4.3 3562/2.5=74, 3564/2.5=67...(16) H ILE 100 - QD ARG 103 far 0 95 0 - 6.3-7.8 QE PHE 47 - QD ARG 46 far 0 100 0 - 8.0-9.0 H TRP 72 - QD ARG 46 far 0 73 0 - 8.4-9.9 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 9.2-11.3 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 9.6-11.5 Violated in 5 structures by 0.01 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 3 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 - 6.6-6.8 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 2 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.0 2.1=100 HB3 GLU 125 - QG ARG 346 far 0 100 0 - 8.6-24.6 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 6 assignments used, quality = 0.98: QB ARG 46 + QD ARG 46 OK 94 97 100 97 1.9-2.1 2.9=87, 2.5/1170=35...(10) HB3 ARG 103 + QD ARG 103 OK 71 80 100 89 2.1-3.3 3.4=51, 3.0/3552=28...(11) HB3 GLU 125 - QD ARG 103 far 15 97 15 - 2.2-10.6 HG LEU 122 - QD ARG 103 far 0 97 0 - 5.0-5.9 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 7.3-8.8 HG LEU 118 - QD ARG 103 far 0 97 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.4-2.6 2.7=100 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 6.8-7.7 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 9.5-13.6 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 4.0=100 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 8.1-10.3 HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 9.7-13.2 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 3.2-3.5 4.0=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 8.5-10.0 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 2.7=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 3.2-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 63 - HA PHE 47 far 0 95 0 - 8.0-9.3 QG ARG 66 - HA PHE 47 far 0 60 0 - 8.4-10.8 Violated in 20 structures by 4.00 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.8-2.9 2486=99, 2.1/2487=57...(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 - 4.2-6.5 Violated in 16 structures by 0.98 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 2.0-2.6 2.8=100 HG LEU 87 - QD ARG 48 far 0 78 0 - 5.5-8.7 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 5.9-11.2 HG LEU 86 - QD ARG 48 far 0 85 0 - 7.2-10.0 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 1.9-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 2 90 3 - 3.0-8.8 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.6-8.0 QG ARG 46 - QD ARG 48 far 0 90 0 - 6.9-9.2 QB ALA 95 - QD ARG 48 far 0 85 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 2.0-2.6 2.8=100 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.86 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 47 + QD ARG 48 OK 96 97 100 99 3.5-4.8 1987/2.1=64, 2.2/1982=57...(7) HE21 GLN 105 - QD ARG 48 far 0 73 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 2 out of 3 assignments used, quality = 0.90: QE PHE 47 + QD ARG 48 OK 86 87 100 99 2.0-4.2 2.2/1981=73, 1988/2.1=60...(7) HH2 TRP 72 + QD ARG 48 OK 29 97 45 67 3.7-6.2 134/2.5=67 HZ2 TRP 72 - QD ARG 48 far 2 78 3 - 5.2-7.4 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 1 assignment used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 3.6-4.6 744=99, 747/2.1=95...(5) Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 1.8-4.7 1981/2.1=80, 2.2/1988=72...(8) HE21 GLN 105 - QG ARG 48 far 0 93 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.87: QE PHE 47 + QG ARG 48 OK 87 87 100 100 2.0-4.6 2.2/1987=82, 1982/2.1=68...(8) HH2 TRP 72 - QG ARG 48 far 14 97 15 - 5.1-6.7 HZ2 TRP 72 - QG ARG 48 far 0 78 0 - 6.5-8.2 H GLU 67 - QG ARG 48 far 0 100 0 - 9.0-12.2 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 1 assignment used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 100 100 2.3-4.0 4.4=100 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 2.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-2.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 3.0-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.37 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QB ARG 48 OK 100 100 100 100 2.4-3.8 ~1987=58, ~1981=55...(9) HZ2 TRP 72 - QB ARG 48 far 10 100 10 - 5.8-8.0 H TRP 72 - QB ARG 48 far 0 78 0 - 9.1-9.9 H GLU 67 - QB ARG 48 far 0 83 0 - 9.7-11.1 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 = 0.93: HE22 GLN 91 + HA ARG 48 OK 93 97 100 95 2.9-4.9 1.7/414=93, ~1064=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 = 0.84: HE21 GLN 91 + HA ARG 48 OK 84 87 100 96 2.7-4.7 414=84, 1.7/1995=69...(4) HE22 GLN 101 - HA ARG 48 far 0 76 0 - 7.8-10.3 HE22 GLN 105 - HA ARG 48 far 0 100 0 - 9.8-13.2 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 3 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.4-3.7 141/3.6=90, 770=90, 777/3.4=66 QD PHE 92 - HA ARG 48 far 0 89 0 - 8.0-8.9 HE22 GLN 59 - HA ARG 348 far 0 95 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 47 + HA ARG 48 OK 96 97 100 100 2.9-3.9 322/3.0=79, 1981/1185=66...(7) 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 2 assignments used, quality = 0.00: H LEU 89 - HA ARG 48 far 0 100 0 - 7.9-10.1 H LEU 68 - HA ARG 48 far 0 100 0 - 8.3-9.8 Violated in 20 structures by 2.88 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 98 2.3-5.2 2003/1.8=85, 757/760=75 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 7.6-9.8 Violated in 1 structures by 0.01 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.88: HA ARG 46 + HB3 CYS 49 OK 88 92 100 96 2.4-4.1 2002/1.8=75, 757/761=73 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 7.7-10.5 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 2 assignments used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.6-4.3 4.5=100 HE22 GLN 64 - HB3 CYS 49 far 0 95 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.3-3.4 4.1=99, 760/1.8=82...(4) Violated in 0 structures by 0.00 A. Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.8-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.2-3.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 95 - HB3 PHE 50 poor 20 99 20 - 4.1-6.4 QG ARG 48 - HB3 PHE 50 far 0 100 0 - 6.0-7.1 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 6.6-8.6 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 8.2-9.4 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 8.6-11.0 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.6-12.3 Violated in 17 structures by 0.55 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB3 PHE 50 OK 100 100 100 100 2.7-5.2 279/2.6=94, 2498=94...(5) Violated in 1 structures by 0.02 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.50 A increased from 5.30 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 4.7-5.7 2.1/2370=99, 284/2.6=85...(8) QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 6.8-7.6 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.9-9.8 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 9.7-11.4 Violated in 2 structures by 0.01 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 2.3-3.4 2370=100, 281/2.6=85...(10) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 9.4-10.8 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 5 assignments used, quality = 0.95: QB ALA 95 + HB2 PHE 50 OK 95 100 95 100 4.4-5.9 278/2.6=96, 1714=96...(5) QG ARG 48 - HB2 PHE 50 far 10 100 10 - 5.7-7.5 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 8.3-9.9 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 9.1-11.2 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 9.2-12.5 Violated in 1 structures by 0.04 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 5.17 A increased from 4.59 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB2 PHE 50 OK 100 100 100 100 3.2-5.1 279/2.6=98, 2009/1.8=90...(6) Violated in 0 structures by 0.00 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 2.1-4.5 2370/1.8=89, 281/2.6=86...(12) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 9.4-11.6 Violated in 2 structures by 0.01 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.2-2.7 775=99, 772/1.8=86...(6) HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 5.8-7.6 HE22 GLN 59 - HB3 PHE 350 far 0 92 0 - 6.4-8.9 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 6.7-8.8 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 4 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.8-4.4 4.4=100 H ALA 63 - HB3 PHE 50 far 0 99 0 - 7.6-8.9 H GLU 90 - HB3 PHE 50 far 0 65 0 - 9.7-11.6 H THR 56 - HB3 PHE 350 far 0 100 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.6 2.6=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 6.6-8.2 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-3.2 772=100, 775/1.8=84...(7) HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 4.7-8.1 HE22 GLN 59 - HB2 PHE 350 far 0 92 0 - 6.1-8.3 QD PHE 92 - HB2 PHE 50 far 0 85 0 - 6.4-9.2 HZ PHE 92 - HB2 PHE 350 far 0 99 0 - 9.2-12.6 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 4 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.7 2.6=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 6.6-7.9 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 8.0-10.1 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.7-4.0 4.4=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 7.8-9.2 H THR 56 - HB2 PHE 350 far 0 100 0 - 8.3-17.1 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 3.8-4.6 141/775=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 4.2-5.1 141/772=93, 2025/1.8=81 Violated in 0 structures by 0.00 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-2.9 3.0=100 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 6.0-7.7 HE22 GLN 59 - HA PHE 350 far 0 92 0 - 8.0-10.7 QD PHE 92 - HA PHE 50 far 0 85 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.4-3.2 3.7=100 HD2 HIS 51 - HA PHE 50 far 2 89 3 - 4.3-5.7 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 3 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 THR 56 - HA PHE 350 far 0 100 0 - 8.3-17.5 H ALA 63 - HA PHE 50 far 0 99 0 - 9.4-11.1 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 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.5-3.5 3.6=100 H ARG 103 - HA GLU 99 far 0 98 0 - 4.6-5.5 QE PHE 47 - HA PHE 50 far 0 85 0 - 7.7-8.9 H GLU 67 - HA PHE 50 far 0 61 0 - 9.7-11.1 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 3 assignments used, quality = 0.88: H GLN 101 + HA GLU 99 OK 88 90 100 98 4.9-5.3 454/3.6=85, 453/2.9=70 H GLY 127 - HA GLU 99 far 0 98 0 - 6.2-20.2 H GLN 59 - HA PHE 350 far 0 81 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.61 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.49: H ALA 102 + HA GLU 99 OK 49 79 100 61 4.1-4.7 2241/3.5=44, 467/2032=31 H LEU 62 - HA PHE 50 far 0 65 0 - 8.8-10.8 H GLY 106 - HA GLU 99 far 0 52 0 - 9.2-10.4 Violated in 4 structures by 0.01 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 0 out of 5 assignments used, quality = 0.00: QD1 ILE 100 - HA GLU 99 far 0 71 0 - 5.3-6.4 QG2 ILE 100 - HA GLU 99 far 0 100 0 - 5.9-6.1 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.2-7.9 QD1 ILE 100 - HA PHE 350 far 0 54 0 - 9.1-13.5 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 9.2-10.6 Violated in 20 structures by 0.63 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 5.25 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.83: QD2 LEU 65 + HA PHE 50 OK 83 85 98 100 4.3-5.8 281/81=91, 2370/3.0=89...(7) Violated in 2 structures by 0.04 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 0 65 0 - 9.3-12.4 QD1 LEU 62 - HA PHE 350 far 0 65 0 - 9.9-12.0 Violated in 20 structures by 4.61 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 5.50 A increased from 4.65 A): 1 out of 2 assignments used, quality = 0.97: HA PHE 50 + HB3 HIS 51 OK 97 97 100 100 5.3-5.5 2041/1.8=96, 796/3.9=88 HA PRO 98 - HB3 HIS 51 far 0 57 0 - 7.2-9.3 Violated in 5 structures by 0.00 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A): 1 out of 2 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 5.3-7.0 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 2 assignments used, quality = 0.93: HA PHE 50 + HB2 HIS 51 OK 93 97 100 95 4.0-4.1 796/782=77, 2038/1.8=57 HA PRO 98 - HB2 HIS 51 far 0 57 0 - 8.5-11.0 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 4 assignments used, quality = 0.00: HG2 PRO 97 - HB3 HIS 51 far 0 99 0 - 7.1-9.1 QG GLU 54 - HB3 HIS 51 far 0 93 0 - 7.1-9.2 HB2 GLN 64 - HB3 HIS 51 far 0 100 0 - 9.3-10.5 QG GLU 125 - HB3 HIS 351 far 0 68 0 - 9.5-21.0 Violated in 20 structures by 2.67 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 0 out of 5 assignments used, quality = 0.00: QG GLU 53 - HB3 HIS 51 far 0 100 0 - 5.8-7.7 HB2 GLU 60 - HB3 HIS 51 far 0 73 0 - 7.6-11.6 HB2 GLU 60 - HB3 HIS 351 far 0 73 0 - 8.7-16.5 HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 9.2-11.1 QG GLU 53 - HB3 HIS 351 far 0 100 0 - 9.4-15.2 Violated in 20 structures by 1.85 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 7 assignments used, quality = 0.00: HB3 PRO 97 - HB3 HIS 51 far 5 98 5 - 4.9-6.9 HG3 GLN 101 - HB3 HIS 51 far 0 65 0 - 6.1-9.2 HG LEU 93 - HB3 HIS 51 far 0 60 0 - 8.4-12.6 HB3 GLU 60 - HB3 HIS 51 far 0 81 0 - 8.6-10.6 QB GLU 54 - HB3 HIS 51 far 0 99 0 - 8.9-10.0 QB GLU 99 - HB3 HIS 51 far 0 83 0 - 8.9-10.9 HB3 GLU 60 - HB3 HIS 351 far 0 81 0 - 9.4-15.2 Violated in 20 structures by 1.05 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 96 - HB3 HIS 51 far 0 81 0 - 6.7-9.7 HG2 GLN 91 - HB3 HIS 51 far 0 92 0 - 8.9-10.1 Violated in 20 structures by 2.52 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 95 - HB3 HIS 51 far 7 97 8 - 4.9-6.2 QG ARG 48 - HB3 HIS 51 far 0 100 0 - 7.8-9.7 Violated in 20 structures by 0.91 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 5 assignments used, quality = 0.00: HB2 GLN 64 - HB2 HIS 51 far 0 100 0 - 8.4-9.6 QG GLU 54 - HB2 HIS 51 far 0 93 0 - 8.4-10.5 HG2 PRO 97 - HB2 HIS 51 far 0 99 0 - 8.6-10.7 QG GLU 125 - HB2 HIS 351 far 0 68 0 - 9.0-21.6 QG GLU 54 - HB2 HIS 351 far 0 93 0 - 9.9-16.5 Violated in 20 structures by 3.32 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: QG GLU 53 - HB2 HIS 51 far 0 83 0 - 6.4-8.0 HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 7.9-12.0 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 8.3-10.2 HB2 GLU 60 - HB2 HIS 351 far 0 99 0 - 8.5-17.6 QG GLU 53 - HB2 HIS 351 far 0 83 0 - 9.5-16.5 QB GLN 59 - HB2 HIS 351 far 0 76 0 - 9.8-11.1 Violated in 20 structures by 2.16 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 6 assignments used, quality = 0.00: HB3 PRO 97 - HB2 HIS 51 far 0 98 0 - 6.3-8.5 HG3 GLN 101 - HB2 HIS 51 far 0 65 0 - 7.5-10.2 HB3 GLU 60 - HB2 HIS 51 far 0 81 0 - 8.8-10.8 HG LEU 93 - HB2 HIS 51 far 0 60 0 - 9.0-13.7 HB3 GLU 60 - HB2 HIS 351 far 0 81 0 - 9.5-16.4 HG LEU 68 - HB2 HIS 51 far 0 93 0 - 10.0-12.6 Violated in 20 structures by 2.12 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 53 - HB2 HIS 51 far 0 95 0 - 7.2-10.3 QB ARG 48 - HB2 HIS 51 far 0 100 0 - 8.6-9.2 Violated in 20 structures by 2.59 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 95 - HB2 HIS 51 far 5 99 5 - 5.2-6.7 QG ARG 48 - HB2 HIS 51 far 0 96 0 - 7.8-9.5 HG12 ILE 100 - HB2 HIS 51 far 0 60 0 - 9.2-13.5 Violated in 19 structures by 0.96 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.7-3.9 4.0=100 QD PHE 50 - HB3 HIS 51 far 0 95 0 - 5.2-5.9 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.99: H TYR 52 + HB3 HIS 51 OK 99 100 100 99 3.0-3.8 151/3.0=82, 4.7=81, 2058/1.8=72 Violated in 0 structures by 0.00 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 4.20 A increased from 3.96 A): 1 out of 3 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 3.6-4.0 3.9=100 H THR 56 - HB3 HIS 351 far 0 90 0 - 8.1-13.9 H THR 56 - HB3 HIS 51 far 0 90 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-2.8 4.0=100 QD PHE 50 - HB2 HIS 51 far 17 95 18 - 4.5-5.4 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.3-3.1 782=98, 796/2041=44...(4) H THR 56 - HB2 HIS 351 far 0 90 0 - 7.6-15.4 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 1 assignment used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 4.1-4.6 790=94, 151/3.0=86...(4) Violated in 1 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 1.5-3.0 1713=100, 246/2.3=82...(11) QB ALA 95 - QB TYR 352 far 0 100 0 - 6.9-7.7 QG ARG 48 - QB TYR 52 far 0 100 0 - 9.3-11.1 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 2.9-5.2 252/2.3=98, 240/4.0=79...(13) QD2 LEU 96 + QB TYR 352 OK 62 100 63 100 5.3-7.2 8183/2.3=98, 8182/4.0=76...(6) Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 3 out of 10 assignments used, quality = 0.99: HD2 PRO 97 + QB TYR 52 OK 87 99 88 100 3.9-5.5 3426/2.3=74, 1.8/3382=56...(9) HD3 PRO 58 + QB TYR 52 OK 79 100 90 87 4.8-8.2 ~245=43, 2161/2.3=40...(8) HD3 PRO 58 + QB TYR 352 OK 59 100 90 66 3.6-7.8 2161/2.3=35, 2160/4.0=24...(7) HA GLU 54 - QB TYR 52 far 0 85 0 - 5.6-6.2 HA3 GLY 94 - QB TYR 52 far 0 73 0 - 6.4-7.7 HA GLU 54 - QB TYR 352 far 0 85 0 - 7.0-8.7 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 7.8-9.1 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.5-10.5 HD2 PRO 97 - QB TYR 352 far 0 99 0 - 8.7-9.7 HA GLU 113 - QB TYR 352 far 0 93 0 - 9.1-13.7 Violated in 1 structures by 0.02 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 2 out of 14 assignments used, quality = 0.67: QB ALA 63 + HA GLN 64 OK 57 62 100 92 3.5-3.8 911/2.9=50, 4.8=36...(10) QB ALA 117 + HA GLN 364 OK 23 61 85 44 3.0-6.5 ~392=21, 1697/3.0=11...(6) QB ALA 117 - HA GLU 114 poor 18 59 100 31 2.7-3.8 3.1/577=23, 1693/3874=11 QB ALA 63 - HA GLU 414 poor 14 60 90 26 1.5-7.9 155=15, 1296/577=5...(4) HB3 LEU 68 - HA GLN 64 far 7 50 15 - 2.7-6.0 QB ALA 63 - HA GLN 364 far 0 62 0 - 6.2-15.4 QB ALA 117 - HA TYR 352 far 0 93 0 - 7.0-13.5 HG3 ARG 70 - HA GLU 414 far 0 65 0 - 7.2-11.6 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 7.3-8.5 QB ALA 63 - HA TYR 52 far 0 95 0 - 7.9-10.1 QB ALA 63 - HA TYR 352 far 0 95 0 - 8.2-13.7 HB3 LEU 68 - HA GLU 414 far 0 48 0 - 8.3-11.3 QG ARG 108 - HA GLU 114 far 0 65 0 - 9.1-10.5 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 9.5-10.6 Violated in 1 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 2.3=100 QD TYR 52 - QB TYR 352 far 0 98 0 - 5.4-7.5 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 4.0=100 QE TYR 52 - QB TYR 352 far 5 100 5 - 3.8-6.5 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 1.9-3.0 60/2.3=98, 2071/2.5=88...(8) QE PHE 50 - QB TYR 352 far 0 97 0 - 7.1-10.6 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 2.2-3.0 3.4=100 H TYR 52 - QB TYR 352 far 0 100 0 - 8.6-11.2 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 2.0-3.5 4.0=100 H GLU 54 - QB TYR 52 far 0 93 0 - 5.2-6.4 H GLU 53 - QB TYR 352 far 0 100 0 - 5.8-10.9 H GLU 54 - QB TYR 352 far 0 93 0 - 7.8-10.9 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 4 assignments used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.6-5.6 5.7=92, ~62=68, ~149=64...(8) QE TYR 52 - HA TYR 352 far 5 100 5 - 3.7-8.5 QE TYR 52 - HA GLN 364 far 0 69 0 - 7.9-13.8 QE TYR 52 - HA GLN 64 far 0 69 0 - 9.6-13.2 Violated in 1 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 2.5-3.4 3.7=100 QD TYR 52 - HA TYR 352 far 0 92 0 - 5.7-9.9 QD TYR 52 - HA GLN 64 far 0 59 0 - 8.4-11.2 QD TYR 52 - HA GLN 364 far 0 59 0 - 9.2-14.6 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 5.24 A increased from 4.65 A): 2 out of 9 assignments used, quality = 0.98: QD PHE 50 + HA TYR 52 OK 96 97 100 100 4.7-5.3 2.2/2071=95, 152/2.9=77...(5) QD PHE 50 + HA GLN 64 OK 53 64 83 100 4.8-5.8 276/3.0=86, 275/3.0=83...(5) HD2 HIS 51 - HA TYR 52 far 15 100 15 - 5.1-6.2 QE PHE 92 - HA GLN 364 far 0 61 0 - 6.1-9.8 QE PHE 92 - HA GLU 114 far 0 59 0 - 6.1-7.6 QE PHE 92 - HA TYR 52 far 0 93 0 - 7.5-10.1 QE PHE 92 - HA GLN 64 far 0 61 0 - 8.6-11.4 QD PHE 50 - HA GLU 414 far 0 63 0 - 9.2-12.7 QE PHE 92 - HA TYR 352 far 0 93 0 - 9.3-11.7 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 4 assignments used, quality = 0.98: QE PHE 50 + HA TYR 52 OK 98 100 100 99 3.4-4.0 262/2.5=67, 60/3.7=59...(8) QE PHE 50 - HA GLN 64 far 0 69 0 - 5.0-5.8 QE PHE 50 - HA TYR 352 far 0 100 0 - 8.1-13.8 QE PHE 50 - HA GLU 414 far 0 67 0 - 8.3-12.7 Violated in 0 structures by 0.00 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.9-2.9 2.9=100 H GLN 71 - HA GLN 64 far 0 68 0 - 7.8-8.7 H GLN 71 - HA GLU 414 far 0 66 0 - 8.0-11.8 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 4 assignments used, quality = 0.97: H GLU 53 + HA TYR 52 OK 97 100 100 97 2.1-2.6 799=94, 2093/2084=32...(4) H GLU 54 - HA TYR 52 far 0 93 0 - 5.9-6.3 H GLU 53 - HA TYR 352 far 0 100 0 - 6.3-13.8 H GLU 54 - HA TYR 352 far 0 93 0 - 8.6-13.2 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 7 assignments used, quality = 0.97: QB ALA 116 + HA ALA 117 OK 92 96 100 97 3.7-4.2 1294/2.9=69, 1624=56...(8) QG2 THR 56 + HA GLU 53 OK 54 65 95 87 3.7-4.8 ~2120=32, ~2101=25...(11) QG2 THR 56 - HA ALA 417 far 8 62 13 - 3.9-13.1 QG2 THR 56 - HA GLU 353 far 0 65 0 - 4.9-10.0 QB ALA 116 - HA ALA 417 far 0 96 0 - 9.1-14.8 HG3 GLN 91 - HA ALA 417 far 0 72 0 - 9.6-14.3 QG2 THR 56 - HA ALA 117 far 0 62 0 - 9.7-11.8 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 2.2-2.4 2.5=100 HG2 ARG 123 - QG GLU 353 poor 13 63 20 - 2.7-10.3 HB3 GLU 53 - QG GLU 353 far 0 100 0 - 3.6-13.0 HB3 ARG 124 - QG GLU 353 far 0 100 0 - 6.4-16.0 HB ILE 100 - QG GLU 53 far 0 81 0 - 7.7-10.9 HB ILE 100 - QG GLU 353 far 0 81 0 - 7.9-10.6 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 9.5-13.8 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 2 assignments used, quality = 0.99: QB ALA 55 + QG GLU 53 OK 99 99 100 100 2.1-3.8 1710=98, 1709/2.5=46...(11) QB ALA 55 - QG GLU 353 far 10 99 10 - 3.2-9.2 Violated in 3 structures by 0.02 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 56 + QG GLU 53 OK 98 99 100 100 1.8-3.0 1766=56, 2081/2.5=54...(15) QG2 THR 56 - QG GLU 353 far 10 99 10 - 1.9-9.6 Violated in 0 structures by 0.00 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 6 assignments used, quality = 0.00: QG2 ILE 100 - QG GLU 353 poor 20 87 23 - 5.3-9.2 HB3 LEU 96 - QG GLU 53 far 0 100 0 - 6.9-9.4 QG2 ILE 100 - QG GLU 53 far 0 87 0 - 7.3-9.9 HB3 LEU 96 - QG GLU 353 far 0 100 0 - 7.5-9.9 QD1 LEU 118 - QG GLU 353 far 0 93 0 - 8.8-15.1 QD2 LEU 118 - QG GLU 353 far 0 100 0 - 9.4-15.2 Violated in 20 structures by 0.61 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.4 2.5=100 QG GLU 53 - HB3 GLU 353 far 0 100 0 - 3.6-13.0 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 4.4-6.2 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 7.0-8.6 HB2 GLU 60 - HB3 GLU 353 far 0 57 0 - 9.0-15.0 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.42 A increased from 4.16 A): 1 out of 3 assignments used, quality = 0.93: QG2 THR 56 + HB3 GLU 53 OK 93 93 100 100 2.8-4.8 2078/2.5=77, 2082/1.8=55...(13) QG2 THR 56 - HB3 GLU 353 far 5 93 5 - 4.0-11.6 Violated in 4 structures by 0.04 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.75 A increased from 4.22 A): 2 out of 6 assignments used, quality = 0.95: QG2 THR 56 + HB2 GLU 53 OK 93 93 100 100 3.7-5.3 2081/1.8=86, 2078/2.5=84...(12) ?HB3 LEU 73 + QB ARG 70 OK 25 71 95 37 4.1-5.7 1905/2.5=14, 2679/1010=9...(5) QG2 THR 56 - HB2 GLU 353 far 5 93 5 - 4.4-10.9 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 9.6-11.8 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 9.8-11.0 HB3 LEU 62 - QB ARG 370 far 0 72 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 8 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.2 2.5=100 QB ALA 117 - QB ARG 370 far 0 60 0 - 5.3-9.2 QB ALA 63 - QB ARG 70 far 0 86 0 - 6.8-8.3 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 8.2-11.3 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 8.8-9.8 QB ALA 63 - QB ARG 370 far 0 86 0 - 9.7-16.0 QB ALA 117 - HB2 GLU 353 far 0 76 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 2084 from c13no.peaks (4.10, 2.15, 36.37 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.91: HA TYR 52 + QG GLU 53 OK 91 100 100 91 3.0-3.8 2073/2093=71...(5) HA TYR 52 - QG GLU 353 far 0 100 0 - 5.2-12.5 HD2 PRO 58 - QG GLU 353 far 0 98 0 - 6.0-9.8 HD2 PRO 58 - QG GLU 53 far 0 98 0 - 7.5-9.2 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 10 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 4.7-5.7 4.6/1710=77...(13) HD2 PRO 97 - QG GLU 53 far 10 99 10 - 5.0-7.2 HA GLU 54 - QG GLU 353 far 0 100 0 - 6.3-7.9 HD3 PRO 58 - QG GLU 353 far 0 97 0 - 6.3-9.4 HD2 PRO 126 - QG GLU 353 far 0 100 0 - 6.5-17.0 QA GLY 128 - QG GLU 353 far 0 96 0 - 7.1-17.4 HD2 PRO 97 - QG GLU 353 far 0 99 0 - 7.5-9.5 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 7.6-9.5 HD3 PRO 98 - QG GLU 53 far 0 98 0 - 8.0-9.9 QA GLY 128 - QG GLU 53 far 0 96 0 - 8.1-24.3 Violated in 5 structures by 0.06 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 0 100 0 - 6.4-8.0 HB2 HIS 51 - QG GLU 353 far 0 100 0 - 9.5-16.5 Violated in 20 structures by 2.27 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 52 + QG GLU 53 OK 98 99 100 99 3.9-5.5 2.2/2088=88, 236/2078=59...(6) QE TYR 52 - QG GLU 353 far 5 99 5 - 4.1-7.2 Violated in 3 structures by 0.03 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 99 100 100 3.1-4.1 150/2093=62, 3.7/2084=61...(9) QD TYR 52 - QG GLU 353 far 5 99 5 - 4.7-8.8 Violated in 0 structures by 0.00 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 0 out of 6 assignments used, quality = 0.00: HD2 HIS 51 - QG GLU 53 far 0 100 0 - 5.3-7.4 QD PHE 50 - QG GLU 53 far 0 93 0 - 6.6-7.8 HD2 HIS 51 - QG GLU 353 far 0 100 0 - 7.9-17.4 QD PHE 50 - QG GLU 353 far 0 93 0 - 8.3-14.1 QE PHE 92 - QG GLU 53 far 0 97 0 - 8.6-10.7 QE PHE 92 - QG GLU 353 far 0 97 0 - 9.1-11.2 Violated in 20 structures by 1.72 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 = 0.42: QE PHE 50 + QG GLU 53 OK 42 76 73 76 5.4-6.6 797/2093=52, 60/2088=30 QE PHE 50 - QG GLU 353 far 0 76 0 - 6.7-13.0 Violated in 19 structures by 0.53 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.94: H THR 56 + QG GLU 53 OK 94 95 100 100 1.6-4.0 814=91, 3.6/1710=61...(10) H THR 56 - QG GLU 353 far 9 95 10 - 3.4-10.2 H HIS 51 - QG GLU 53 far 0 100 0 - 5.9-7.6 H HIS 51 - QG GLU 353 far 0 100 0 - 9.2-16.1 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: HE1 HIS 51 + QG GLU 53 OK 100 100 100 100 2.5-4.4 258=90, 259/2.5=74...(5) HE1 HIS 51 - QG GLU 353 far 0 100 0 - 6.1-14.9 H GLN 64 - QG GLU 53 far 0 68 0 - 9.7-11.8 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 = 0.98: H GLU 53 + QG GLU 53 OK 98 100 100 98 1.7-2.2 801=62, 803/2.5=51...(11) H GLU 54 - QG GLU 53 far 10 97 10 - 3.8-4.6 H GLU 53 - QG GLU 353 far 3 100 3 - 3.9-12.1 H GLU 54 - QG GLU 353 far 0 97 0 - 6.0-10.4 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 4 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 2.6-4.9 816=85, 2091/2.5=84...(8) H THR 56 - HB3 GLU 353 far 0 85 0 - 6.1-11.5 H HIS 51 - HB3 GLU 53 far 0 97 0 - 7.4-10.4 H HIS 51 - HB3 GLU 353 far 0 97 0 - 9.9-19.3 Violated in 1 structures by 0.00 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 2.8-3.5 803=80, 2093/2.5=65...(7) H GLU 54 + HB3 GLU 53 OK 83 89 100 94 2.6-4.0 718/3.0=51, 4.6=49...(8) H GLU 53 - HB3 GLU 353 far 0 99 0 - 5.7-14.3 H GLU 54 - HB3 GLU 353 far 0 89 0 - 8.1-12.2 Violated in 0 structures by 0.00 A. Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 3.1-5.1 2091/2.5=83, 816/1.8=79...(8) H THR 56 - HB2 GLU 353 far 0 99 0 - 6.0-11.9 H HIS 51 - HB2 GLU 53 far 0 100 0 - 7.8-9.5 H ALA 63 - QB ARG 70 far 0 86 0 - 9.3-10.5 Violated in 2 structures by 0.02 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.74 A increased from 3.52 A): 2 out of 5 assignments used, quality = 1.00: H GLU 53 + HB2 GLU 53 OK 98 99 100 99 3.0-3.7 802=80, 803/1.8=71...(6) H GLU 54 + HB2 GLU 53 OK 84 89 100 94 2.5-3.9 718/3.0=55, 4.6=55...(7) H GLU 53 - HB2 GLU 353 far 0 99 0 - 6.8-14.7 H GLU 54 - HB2 GLU 353 far 0 89 0 - 8.6-12.7 H ARG 44 - QB ARG 70 far 0 46 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.52: H GLN 71 + QB ARG 70 OK 52 53 100 98 2.2-2.7 4.0=86, 222/3.4=39...(9) H ARG 74 - QB ARG 70 far 7 74 10 - 4.0-4.8 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 4 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.8-2.9 2.9=100 H GLU 54 + HA GLU 53 OK 84 89 100 95 2.1-2.3 718=87, 2095/3.0=22...(7) H GLU 53 - HA GLU 353 far 0 99 0 - 7.6-13.5 H GLU 53 - HA ALA 417 far 0 97 0 - 7.6-15.6 Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.86 A increased from 4.58 A): 2 out of 7 assignments used, quality = 0.95: HB3 GLU 53 + HB THR 56 OK 94 97 98 100 3.7-5.4 2081/2.1=82, 2.5/2103=61...(13) HG2 ARG 123 + HB THR 356 OK 23 83 83 34 2.3-12.3 ~2109=15, 2.5/2102=13 HB3 GLU 53 - HB THR 356 far 10 97 10 - 4.5-13.8 HB ILE 100 - HB THR 356 far 0 95 0 - 6.8-9.8 HB3 ARG 124 - HB THR 356 far 0 100 0 - 7.1-18.3 HG2 ARG 123 - HB THR 56 far 0 83 0 - 9.2-15.5 HB ILE 100 - HB THR 56 far 0 95 0 - 9.2-13.0 Violated in 1 structures by 0.02 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 5.07 A increased from 4.06 A): 3 out of 9 assignments used, quality = 1.00: HB3 GLU 60 + HB THR 56 OK 98 98 100 100 3.6-5.3 1767/2.1=99, 3.0/2105=79...(14) HB2 GLU 53 + HB THR 56 OK 67 78 85 100 3.7-6.9 1.8/2101=68, ~2081=67...(13) QB ARG 123 + HB THR 356 OK 41 78 83 63 3.7-13.0 ~2110=39, 2109/110=28 HB2 GLU 53 - HB THR 356 far 8 78 10 - 4.3-13.7 HB3 GLU 60 - HB THR 356 far 7 98 8 - 5.0-13.9 QB GLU 54 - HB THR 56 far 0 78 0 - 6.1-7.6 QB GLU 54 - HB THR 356 far 0 78 0 - 7.0-8.3 HB2 ARG 103 - HB THR 356 far 0 100 0 - 8.4-14.8 QB ARG 123 - HB THR 56 far 0 78 0 - 9.0-15.1 Violated in 1 structures by 0.01 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 6 assignments used, quality = 1.00: QG GLU 53 + HB THR 56 OK 99 100 100 100 1.6-4.3 2078/2.1=72...(14) HB2 GLU 60 + HB THR 56 OK 41 78 53 100 4.1-5.9 2236/2.1=58, ~1767=55...(13) QG GLU 53 - HB THR 356 far 10 100 10 - 1.9-12.0 HB2 GLU 60 - HB THR 356 far 0 78 0 - 5.6-14.0 HB3 GLN 64 - HB THR 356 far 0 99 0 - 8.6-19.5 HB2 LEU 118 - HB THR 356 far 0 65 0 - 8.7-17.6 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 - 3.3-5.9 HG2 GLU 60 - HB THR 356 far 5 100 5 - 3.9-14.5 HB2 PRO 58 - HB THR 356 far 0 92 0 - 6.9-10.8 HB2 PRO 58 - HB THR 56 far 0 92 0 - 8.7-10.2 Violated in 18 structures by 1.06 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 7 assignments used, quality = 0.90: HG3 GLU 60 + HB THR 56 OK 90 95 95 100 3.2-4.7 1765/2.1=83, ~2231=58...(13) HG3 GLU 60 - HB THR 356 far 5 95 5 - 3.7-13.9 HB2 PRO 58 - HB THR 356 far 0 68 0 - 6.9-10.8 QG GLU 99 - HB THR 356 far 0 60 0 - 7.5-10.1 HB2 PRO 58 - HB THR 56 far 0 68 0 - 8.7-10.2 HG2 GLN 101 - HB THR 356 far 0 99 0 - 9.4-13.2 QG GLU 99 - HB THR 56 far 0 60 0 - 9.7-12.5 Violated in 1 structures by 0.02 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 1707/3.0=76, 5.0=64...(10) QB ALA 55 - HA THR 356 far 0 100 0 - 7.0-10.0 QB ALA 102 - HA THR 356 far 0 97 0 - 9.1-13.9 Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.96: QG GLU 53 + HA THR 56 OK 92 100 93 100 3.3-5.6 2091/3.0=72, 2078/3.2=72...(18) HB2 GLU 60 + HA THR 56 OK 43 78 55 100 4.0-7.1 2236/3.2=57, ~1767=52...(13) QG GLU 53 - HA THR 356 far 10 100 10 - 3.2-10.7 HB2 GLU 60 - HA THR 356 far 4 78 5 - 5.1-12.4 HB2 LEU 118 - HA THR 356 far 0 65 0 - 7.9-19.3 HB3 GLN 64 - HA THR 356 far 0 99 0 - 8.3-17.7 Violated in 4 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 3.6-6.4 2229/3.2=91, ~2231=69...(15) HG3 GLU 60 - HA THR 356 far 5 100 5 - 3.0-12.4 QG GLU 99 - HA THR 356 lone 0 97 28 1 5.7-10.9 HG2 GLN 101 - HA THR 356 far 0 71 0 - 7.8-12.5 Violated in 9 structures by 0.16 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 2 out of 10 assignments used, quality = 0.90: HB3 GLU 60 + HA THR 56 OK 80 95 85 100 3.7-6.5 1767/3.2=88, 822/3.6=71...(15) QB ARG 123 + HA THR 356 OK 51 87 83 72 4.7-14.9 2.5/2110=64, 2102/112=14 HB3 GLU 60 - HA THR 356 far 5 95 5 - 5.3-12.4 HB2 GLU 53 - HA THR 356 far 0 87 0 - 5.7-11.6 QB GLU 54 - HA THR 356 far 0 68 0 - 5.7-9.2 HB2 GLU 53 - HA THR 56 far 0 87 0 - 5.8-7.5 QB GLU 54 - HA THR 56 far 0 68 0 - 6.5-7.3 HB VAL 104 - HA THR 356 far 0 68 0 - 6.9-15.5 HB2 ARG 103 - HA THR 356 far 0 100 0 - 7.5-16.4 QB ARG 123 - HA THR 56 far 0 87 0 - 7.7-14.3 Violated in 2 structures by 0.11 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 1 out of 6 assignments used, quality = 0.31: HG2 ARG 123 + HA THR 356 OK 31 89 90 39 3.2-14.5 2.5/2109=30, ~2102=9, 2101/112=2 HB ILE 100 - HA THR 356 lone 2 73 83 3 4.5-10.8 ~3484=2 HB2 LEU 122 - HA THR 356 far 0 98 0 - 6.3-20.1 HG2 ARG 103 - HA THR 356 far 0 99 0 - 8.1-17.2 HG2 ARG 123 - HA THR 56 far 0 89 0 - 8.3-14.1 HB ILE 100 - HA THR 56 far 0 73 0 - 9.8-13.0 Violated in 2 structures by 0.80 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 5.44 A increased from 4.83 A): 2 out of 9 assignments used, quality = 0.70: HA GLU 54 + HA THR 356 OK 48 97 58 86 5.2-9.2 2183/47=76, 2185/3.6=23 HD3 PRO 58 + HA THR 356 OK 42 68 90 69 4.5-12.9 821/3.6=37, 2160/47=22...(6) HD2 PRO 97 - HA THR 356 poor 19 76 55 45 5.0-7.5 3423/47=45 HA GLU 54 - HA THR 56 far 5 97 5 - 5.9-6.8 HD3 PRO 58 - HA THR 56 far 0 68 0 - 6.6-7.0 HD2 PRO 97 - HA THR 56 far 0 76 0 - 8.5-9.6 QA GLY 128 - HA THR 356 far 0 100 0 - 8.7-21.5 HD2 PRO 126 - HA THR 356 far 0 85 0 - 8.9-21.6 HD3 PRO 98 - HA THR 356 far 0 99 0 - 9.2-11.3 Violated in 2 structures by 0.32 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 - 5.6-17.4 HG LEU 96 - QB ALA 355 far 0 83 0 - 7.2-11.5 HB2 ARG 124 - QB ALA 55 far 0 100 0 - 7.3-18.0 HB3 ARG 103 - QB ALA 355 far 0 78 0 - 7.8-16.9 QB ALA 61 - QB ALA 55 far 0 100 0 - 8.0-10.2 QB ALA 61 - QB ALA 355 far 0 100 0 - 8.2-10.9 HG LEU 96 - QB ALA 55 far 0 83 0 - 9.2-11.7 Violated in 20 structures by 2.71 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 5.20 A increased from 4.63 A): 2 out of 11 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.8-5.0 4.6=100 HA GLU 54 + QB ALA 355 OK 62 100 90 68 4.4-8.9 2117/2.1=29...(5) HD2 PRO 97 - QB ALA 355 far 12 95 13 - 5.5-8.3 QA GLY 128 - QB ALA 355 far 5 99 5 - 3.5-20.1 QA GLY 128 - QB ALA 55 far 5 99 5 - 5.6-22.6 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 5.9-8.1 HD3 PRO 58 - QB ALA 355 far 0 90 0 - 6.9-12.1 HD2 PRO 126 - QB ALA 355 far 0 98 0 - 7.2-19.7 HD3 PRO 98 - QB ALA 355 far 0 100 0 - 7.9-10.8 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.9-8.5 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 8.1-10.7 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 4 85 5 - 4.5-6.0 QG2 THR 56 - HA ALA 355 far 0 85 0 - 6.9-8.7 Violated in 20 structures by 1.02 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 2 out of 7 assignments used, quality = 0.96: QB GLU 54 + HA ALA 55 OK 95 100 100 95 3.8-4.2 808/3.0=79, ~809=44...(4) QB GLU 54 + HA ALA 355 OK 31 100 90 34 2.2-12.2 2.5/2117=22, ~2113=15 HB3 PRO 97 - HA ALA 355 far 0 83 0 - 6.3-11.5 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 7.9-9.9 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 8.1-10.4 HB2 ARG 103 - HA ALA 355 far 0 85 0 - 9.4-20.1 HB3 GLU 60 - HA ALA 355 far 0 97 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 6 assignments used, quality = 0.00: HB2 ARG 124 - HA ALA 55 far 0 71 0 - 6.7-19.7 HB3 GLU 125 - HA ALA 355 far 0 95 0 - 8.8-22.5 HB2 ARG 124 - HA ALA 355 far 0 71 0 - 8.9-23.0 HG LEU 122 - HA ALA 355 far 0 96 0 - 9.0-21.0 QB ALA 61 - HA ALA 55 far 0 60 0 - 9.6-11.6 HB3 ARG 103 - HA ALA 355 far 0 99 0 - 9.9-21.7 Violated in 20 structures by 3.21 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 2 out of 10 assignments used, quality = 0.98: HA GLU 54 + HA ALA 55 OK 96 100 100 96 4.5-4.8 2.5/2115=56, ~808=47...(8) HA GLU 54 + HA ALA 355 OK 49 100 90 55 2.8-12.3 2113/2.1=25, 2.5/2115=18...(4) QA GLY 128 - HA ALA 355 far 5 99 5 - 5.1-24.8 HD2 PRO 97 - HA ALA 355 lone 0 95 38 1 4.8-11.0 QA GLY 128 - HA ALA 55 far 0 99 0 - 6.5-25.3 HD3 PRO 58 - HA ALA 355 far 0 90 0 - 6.9-15.9 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 7.1-9.0 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.8-8.7 HD3 PRO 98 - HA ALA 355 far 0 100 0 - 7.9-14.1 HD3 PRO 98 - HA ALA 55 far 0 100 0 - 10.0-12.8 Violated in 1 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 3.2-4.3 3.6/110=74, 4.7=68...(10) H GLY 57 - HB THR 356 far 0 63 0 - 5.0-9.1 HE21 GLN 64 - HB THR 356 far 0 99 0 - 5.3-16.4 H LEU 122 - HB THR 356 far 0 100 0 - 5.4-16.5 HE21 GLN 64 - HB THR 56 far 0 99 0 - 6.3-8.3 HE21 GLN 101 - HB THR 356 far 0 76 0 - 8.3-12.8 HE21 GLN 59 - HB THR 356 far 0 68 0 - 9.0-13.2 HE21 GLN 101 - HB THR 56 far 0 76 0 - 9.3-12.5 HE21 GLN 59 - HB THR 56 far 0 68 0 - 9.4-12.0 Violated in 4 structures by 0.03 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 2.2-3.3 4.0=87, 3.0/110=77...(10) H THR 56 - HB THR 356 far 0 87 0 - 4.4-10.9 H HIS 51 - HB THR 356 far 0 98 0 - 5.5-16.3 H HIS 51 - HB THR 56 far 0 98 0 - 7.2-11.3 H ALA 117 - HB THR 356 far 0 68 0 - 8.3-15.7 H ALA 63 - HB THR 356 far 0 99 0 - 9.3-15.9 H ALA 63 - HB THR 56 far 0 99 0 - 9.9-11.8 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 6 assignments used, quality = 0.73: H GLU 53 + HB THR 56 OK 73 83 100 89 1.5-5.1 4.1/2101=43, 4.5/2103=42...(8) H GLU 53 - HB THR 356 far 8 83 10 - 2.2-12.5 H GLN 59 - HB THR 56 far 0 78 0 - 7.8-9.2 H GLN 59 - HB THR 356 far 0 78 0 - 8.2-10.8 H GLN 101 - HB THR 356 far 0 60 0 - 9.1-11.8 H GLY 127 - HB THR 356 far 0 78 0 - 9.1-21.3 Violated in 1 structures by 0.01 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.2-3.6 3.6=100 HE21 GLN 64 - HA THR 356 far 0 92 0 - 5.7-14.9 H LEU 122 - HA THR 356 far 0 99 0 - 6.2-18.7 H GLY 57 - HA THR 356 far 0 81 0 - 6.4-8.9 HE21 GLN 64 - HA THR 56 far 0 92 0 - 7.3-9.8 HE21 GLN 101 - HA THR 356 far 0 90 0 - 7.9-10.8 HE21 GLN 59 - HA THR 56 far 0 85 0 - 8.2-10.7 H ALA 95 - HA THR 356 far 0 76 0 - 8.5-10.8 HE21 GLN 59 - HA THR 356 far 0 85 0 - 8.5-15.2 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 5 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 - 4.1-14.4 H THR 56 - HA THR 356 far 0 100 0 - 6.4-9.5 H HIS 51 - HA THR 56 far 0 100 0 - 9.5-13.3 H ALA 63 - HA THR 56 far 0 99 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 5.12 A increased from 4.82 A): 1 out of 4 assignments used, quality = 0.72: H GLY 57 + HA ALA 55 OK 72 81 100 90 3.8-5.1 8151/2.1=82, 4.4/155=29...(4) H GLY 57 - HA ALA 355 far 0 81 0 - 5.8-11.6 HE21 GLN 59 - HA ALA 55 far 0 76 0 - 9.8-13.5 HE21 GLN 101 - HA ALA 355 far 0 68 0 - 9.9-14.9 Violated in 1 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 3.2-3.6 3.6=100 H THR 56 - HA ALA 355 far 0 100 0 - 6.3-10.1 H HIS 51 - HA ALA 355 far 0 96 0 - 7.7-14.7 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 3 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.7-2.9 3.0=100 H ALA 55 - HA ALA 355 far 0 99 0 - 5.7-10.5 H ASP 120 - HA ALA 355 far 0 90 0 - 8.5-19.8 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 2.3-2.5 2.9=100 H GLY 57 + HA3 GLY 357 OK 84 100 90 94 2.8-11.7 158=38, 2128/1.8=34...(10) HE21 GLN 59 - HA3 GLY 57 far 5 100 5 - 4.4-8.3 HE21 GLN 59 - HA3 GLY 357 far 0 100 0 - 7.2-16.6 H LEU 122 - HA3 GLY 57 far 0 60 0 - 7.7-11.8 HE21 GLN 101 - HA3 GLY 57 far 0 100 0 - 7.9-10.3 H ALA 95 - HA3 GLY 57 far 0 100 0 - 8.2-11.5 HE21 GLN 101 - HA3 GLY 357 far 0 100 0 - 9.5-14.3 H ALA 95 - HA3 GLY 357 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 2 out of 11 assignments used, quality = 1.00: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.7-3.0 2.9=100 H GLY 57 + HA2 GLY 357 OK 77 99 90 86 3.5-11.0 158/1.8=38, 2.9/950=32...(8) HE21 GLN 64 - HA2 GLY 357 far 6 60 10 - 2.5-10.5 HE21 GLN 59 - HA2 GLY 57 far 5 100 5 - 3.8-7.1 HE21 GLN 59 - HA2 GLY 357 far 0 100 0 - 6.5-15.4 HE21 GLN 101 - HA2 GLY 357 far 0 100 0 - 7.9-12.7 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 8.1-9.7 H ALA 95 - HA2 GLY 357 far 0 98 0 - 8.2-9.4 H LEU 122 - HA2 GLY 57 far 0 78 0 - 8.8-12.6 H ALA 95 - HA2 GLY 57 far 0 98 0 - 8.9-11.7 HE21 GLN 101 - HA2 GLY 57 far 0 100 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 2 out of 6 assignments used, quality = 0.68: H GLN 59 + HA2 GLY 57 OK 45 60 100 74 3.6-4.6 2130/1.8=27, 831=27...(6) H GLN 59 + HA2 GLY 357 OK 41 60 90 77 3.6-13.1 831=26, 2130/1.8=25...(7) H GLU 53 - HA2 GLY 57 far 0 95 0 - 6.0-7.7 H GLU 54 - HA2 GLY 357 far 0 73 0 - 6.5-11.6 H GLU 53 - HA2 GLY 357 far 0 95 0 - 6.7-7.7 H GLU 54 - HA2 GLY 57 far 0 73 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 5.26 A increased from 4.68 A): 4 out of 6 assignments used, quality = 0.85: H GLN 59 + HA3 GLY 57 OK 51 60 100 84 4.5-5.3 2129/1.8=44, 170=29...(7) H GLN 59 + HA3 GLY 357 OK 46 60 90 85 4.6-14.3 2129/1.8=40, 170=26...(8) H GLU 54 + HA3 GLY 57 OK 27 73 58 65 5.3-6.8 159/2.9=30, ~2185=30, ~821=28 H GLU 53 + HA3 GLY 57 OK 21 95 73 31 5.3-7.4 159/2.9=30 H GLU 54 - HA3 GLY 357 far 0 73 0 - 6.5-12.5 H GLU 53 - HA3 GLY 357 far 0 95 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 58 OK 99 99 100 100 1.4-4.0 2140/1.8=77, 1760/3.0=60...(14) QG2 VAL 119 - HB2 PRO 358 far 0 99 0 - 7.3-15.2 HG LEU 65 - HB2 PRO 58 far 0 100 0 - 7.8-11.0 QD2 LEU 68 - HB2 PRO 358 far 0 99 0 - 8.1-15.2 HG LEU 65 - HB2 PRO 358 far 0 100 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 5.23 A increased from 4.18 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 116 + HB2 PRO 58 OK 100 100 100 100 3.1-5.1 1621/2.3=99, 2.1/8259=93...(10) QB ALA 116 - HB2 PRO 358 poor 20 100 20 - 5.4-13.3 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 1.5-3.8 2.1/2131=86, 2139/1.8=80...(18) QG1 VAL 119 - HB2 PRO 358 far 0 100 0 - 8.2-15.3 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 9.6-12.6 Violated in 1 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 2 out of 9 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 OK 89 100 90 99 4.5-16.1 2155=45, 2150/3.0=40...(17) HA GLU 54 - HB2 PRO 58 far 0 92 0 - 5.7-9.4 HD2 PRO 97 - HB2 PRO 58 far 0 100 0 - 5.7-7.8 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 6.8-10.4 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 7.1-10.2 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 7.5-10.9 HA GLU 113 - HB2 PRO 358 far 0 87 0 - 8.6-17.0 HA GLU 54 - HB2 PRO 358 far 0 92 0 - 9.1-15.7 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 7 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-3.9 3.0=100 HD2 PRO 58 - HB2 PRO 358 far 0 97 0 - 6.2-17.0 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 7.1-10.6 HA ALA 63 - HB2 PRO 358 far 0 100 0 - 7.2-10.4 HA GLN 64 - HB2 PRO 358 far 0 85 0 - 7.8-12.9 HA TYR 52 - HB2 PRO 358 far 0 100 0 - 8.8-11.9 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 9.1-10.8 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 4 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 58 OK 100 100 100 100 3.1-4.5 8252/1.8=79, 3890/2.3=75...(12) HA ALA 115 - HB2 PRO 58 far 0 96 0 - 6.7-8.0 HA ALA 116 - HB2 PRO 358 far 0 100 0 - 7.5-17.1 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 8.4-10.2 Violated in 4 structures by 0.02 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 103 - HB2 PRO 58 far 0 78 0 - 9.6-13.5 HA GLU 99 - HB2 PRO 58 far 0 98 0 - 10.0-13.6 Violated in 20 structures by 6.55 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 4.59 A increased from 3.67 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 116 + HB3 PRO 58 OK 99 99 100 100 2.8-4.7 1621/2.3=91, 2.1/8252=82...(13) QG2 THR 56 - HB3 PRO 358 far 2 60 3 - 5.2-9.5 QB ALA 116 - HB3 PRO 358 far 0 99 0 - 5.6-12.4 QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.0-7.5 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 8.6-14.3 Violated in 1 structures by 0.01 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 1.8-4.2 2.1/2140=81, 2133/1.8=67...(18) QG1 VAL 119 - HB3 PRO 358 far 0 98 0 - 7.6-14.7 QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 9.4-11.5 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 5 assignments used, quality = 0.99: QG2 VAL 119 + HB3 PRO 58 OK 99 99 100 100 2.8-4.0 2131/1.8=74, 2.1/2139=64...(14) QG2 VAL 119 - HB3 PRO 358 far 0 99 0 - 7.2-14.9 QD2 LEU 68 - HB3 PRO 358 far 0 99 0 - 7.3-15.5 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 7.8-10.1 HG LEU 65 - HB3 PRO 358 far 0 100 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 2 out of 9 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 58 + HB3 PRO 358 OK 73 100 75 98 4.4-15.6 2150/3.0=37, 2155/1.8=34...(19) HD2 PRO 97 - HB3 PRO 58 far 0 100 0 - 5.6-8.1 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 7.0-9.1 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 7.2-9.2 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 7.2-10.4 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 7.4-11.1 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 8.7-15.6 HA GLU 54 - HB3 PRO 358 far 0 92 0 - 8.9-15.7 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 9 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HA ALA 63 - HB3 PRO 358 far 0 100 0 - 5.7-11.2 HD2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.1-16.6 HA GLN 64 - HB3 PRO 358 far 0 73 0 - 6.4-13.1 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 6.7-11.0 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 8.1-10.8 HA TYR 52 - HB3 PRO 358 far 0 100 0 - 8.8-12.1 HA LEU 68 - HB3 PRO 358 far 0 60 0 - 9.5-18.4 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 2 out of 9 assignments used, quality = 1.00: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.9 3.0=100 QB GLN 59 + HD2 PRO 358 OK 49 63 90 86 3.4-12.8 3.2/832=29, 2153/1.8=23...(13) QB GLN 59 - HD2 PRO 58 far 0 63 0 - 5.3-6.0 HB3 PRO 58 - HD2 PRO 358 far 0 99 0 - 6.1-16.6 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 6.7-8.7 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 7.8-10.6 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 8.5-11.2 HG3 PRO 97 - HD2 PRO 358 far 0 87 0 - 9.1-15.9 HB2 GLU 125 - HD2 PRO 58 far 0 76 0 - 9.7-16.8 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 6 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 7 99 8 - 3.3-9.0 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 5.8-9.2 HB2 PRO 58 - HD2 PRO 358 far 0 100 0 - 6.2-17.0 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 7.8-9.8 HG2 GLU 67 - HD2 PRO 358 far 0 73 0 - 8.2-15.9 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 4 assignments used, quality = 0.99: QG2 VAL 119 + HD2 PRO 58 OK 99 99 100 100 1.5-3.7 1760=98, 2156/1.8=81...(13) QG2 VAL 119 - HD2 PRO 358 far 0 99 0 - 6.4-14.8 QD2 LEU 68 - HD2 PRO 358 far 0 99 0 - 7.4-15.2 HG LEU 65 - HD2 PRO 358 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 2 out of 9 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 OK 85 100 90 95 2.9-16.2 2150=45, ~2150=20...(22) HA GLU 54 - HD2 PRO 58 far 0 92 0 - 4.7-6.1 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 4.9-7.1 HA GLU 54 - HD2 PRO 358 far 0 92 0 - 6.0-14.9 HD2 PRO 97 - HD2 PRO 358 far 0 100 0 - 7.5-14.1 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 8.6-11.7 HA3 GLY 94 - HD2 PRO 58 far 0 63 0 - 9.7-13.1 HD3 PRO 98 - HD2 PRO 58 far 0 85 0 - 10.0-12.2 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 = 0.96: HA2 GLY 57 + HD2 PRO 58 OK 88 90 100 98 3.0-3.4 3.7=97, 831/832=10, 831/832=9 HA2 GLY 57 + HD2 PRO 358 OK 69 90 90 85 1.2-14.4 1.8/2148=31, 3.7/2150=25...(11) HA THR 56 - HD2 PRO 358 poor 14 60 88 26 3.3-12.8 47/48=12, 2111/1.8=7...(4) HA GLU 60 - HD2 PRO 358 far 0 100 0 - 5.4-10.3 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 5.7-8.3 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 7.3-9.5 HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.3-7.5 HA GLU 53 - HD2 PRO 358 far 0 98 0 - 7.9-13.3 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 8.0-8.6 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 9.6-20.4 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 2 assignments used, quality = 1.00: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.4-2.6 3.7=100 HA3 GLY 57 + HD2 PRO 358 OK 79 99 90 88 2.8-15.4 2151/1.8=32, 1.8/2147=31...(11) Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 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 0 100 0 - 5.3-14.8 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 2 out of 7 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 OK 82 100 90 91 2.9-16.2 2146=38, 2.3/983=17...(19) HA GLN 64 - HD3 PRO 358 far 0 73 0 - 5.5-12.4 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 5.8-8.8 HA ALA 63 - HD3 PRO 358 far 0 100 0 - 7.0-11.5 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 7.3-10.8 HA LEU 68 - HD3 PRO 358 far 0 60 0 - 8.9-17.5 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 3 assignments used, quality = 1.00: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.5-2.9 3.7=100 HA3 GLY 57 + HD3 PRO 358 OK 79 99 90 89 2.3-14.9 2148/1.8=33, 3.7/2150=27...(10) HA PHE 47 - HD3 PRO 358 far 0 100 0 - 8.5-15.1 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 4.1-4.1 3.6=100 HA PRO 58 + HD3 PRO 358 OK 88 100 90 98 3.6-13.8 979=47, 3.6/2150=35...(12) Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 3.56 A): 3 out of 7 assignments used, quality = 0.99: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.9-4.0 3.0=100 QB GLN 59 + HD3 PRO 358 OK 53 76 90 78 3.1-12.1 3.2/834=21, 2143/1.8=19...(13) QB GLN 59 + HD3 PRO 58 OK 53 76 85 82 3.8-4.7 4.0/2162=23, 3.2/834=23...(14) HB3 PRO 58 - HD3 PRO 358 far 0 96 0 - 4.4-15.6 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 8.3-9.8 HG3 PRO 97 - HD3 PRO 358 far 0 95 0 - 8.4-15.3 HB2 GLU 125 - HD3 PRO 58 far 0 63 0 - 9.9-18.3 Violated in 2 structures by 0.03 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 0 100 0 - 4.2-16.1 HB2 GLN 64 - HD3 PRO 358 far 0 85 0 - 5.4-11.5 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 5.4-8.7 HB VAL 119 - HD3 PRO 58 far 0 99 0 - 6.0-6.9 HB VAL 119 - HD3 PRO 358 far 0 99 0 - 7.6-18.0 QG GLU 54 - HD3 PRO 358 far 0 100 0 - 7.6-14.6 HG3 GLU 67 - HD3 PRO 358 far 0 97 0 - 8.0-16.6 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 9.0-9.7 HG2 PRO 97 - HD3 PRO 358 far 0 83 0 - 9.3-16.3 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 2 out of 7 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 OK 83 100 85 98 4.5-16.1 2134=40, 3.0/2150=38...(17) HG2 GLU 60 - HD3 PRO 358 far 10 99 10 - 3.6-8.6 HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 5.4-8.8 HG2 GLU 67 - HD3 PRO 358 far 0 73 0 - 6.8-15.1 HG2 GLN 101 - HD3 PRO 58 far 0 73 0 - 9.3-11.2 HG2 GLN 101 - HD3 PRO 358 far 0 73 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.44 A increased from 4.18 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 119 + HD3 PRO 58 OK 99 99 100 100 2.9-4.5 1758=85, 1760/1.8=85...(13) QG2 VAL 119 - HD3 PRO 358 far 0 99 0 - 5.4-14.1 QD2 LEU 68 - HD3 PRO 358 far 0 99 0 - 6.2-14.4 HG LEU 65 - HD3 PRO 358 far 0 100 0 - 8.1-11.7 Violated in 4 structures by 0.03 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 10 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 2.3-2.7 2.3=100 HD3 PRO 58 - HG2 PRO 358 far 0 100 0 - 4.2-16.1 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 6.5-8.7 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 7.1-8.2 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 7.7-9.8 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 7.8-10.1 HA GLU 54 - HG2 PRO 358 far 0 92 0 - 7.9-15.5 HD2 PRO 97 - HG2 PRO 358 far 0 100 0 - 9.0-14.9 HA3 GLY 94 - HG2 PRO 58 far 0 63 0 - 9.6-13.3 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 HA GLN 64 - HG2 PRO 358 far 0 73 0 - 5.2-11.3 HD2 PRO 58 - HG2 PRO 358 far 0 100 0 - 5.6-16.8 HA ALA 63 - HG2 PRO 358 far 0 100 0 - 6.2-10.1 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 6.5-11.5 HA LEU 68 - HG2 PRO 358 far 0 60 0 - 7.9-16.7 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 8.3-12.1 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 8.3-10.2 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 - 5.4-14.5 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 = 0.99: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 3.7-4.8 48/1.8=96, 46/3.6=81...(19) QE TYR 52 + HD3 PRO 358 OK 83 96 90 97 4.0-8.9 2.2/2161=40, 48/2150=39...(14) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.95: QD TYR 52 + HD3 PRO 58 OK 81 90 90 100 4.3-6.7 ~48=72, 42/3.6=65...(18) QD TYR 52 + HD3 PRO 358 OK 72 90 90 88 3.7-7.6 2.2/2160=30, 42/979=25...(13) Violated in 2 structures by 0.14 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 = 0.50: HE22 GLN 59 + HD3 PRO 58 OK 50 81 88 71 3.4-6.4 1.7/2163=27, 6.7/834=23...(7) HE22 GLN 59 - HD3 PRO 358 far 0 81 0 - 6.4-17.6 H LEU 96 - HD3 PRO 58 far 0 100 0 - 6.5-9.0 H LEU 96 - HD3 PRO 358 far 0 100 0 - 6.5-11.6 QD PHE 92 - HD3 PRO 58 far 0 89 0 - 7.4-8.3 QD PHE 92 - HD3 PRO 358 far 0 89 0 - 7.6-10.6 Violated in 18 structures by 0.23 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 4.7-4.8 4.8=100 H GLY 57 + HD3 PRO 358 OK 86 97 90 98 3.4-13.0 821=41, 2.9/2151=38...(15) HE21 GLN 59 + HD3 PRO 58 OK 78 99 90 88 1.7-5.7 1.7/2162=69, 4.0/2153=20...(7) HE21 GLN 64 - HD3 PRO 358 far 7 68 10 - 2.9-8.5 HE21 GLN 59 - HD3 PRO 358 far 0 99 0 - 6.0-16.7 H LEU 122 - HD3 PRO 58 far 0 85 0 - 7.2-10.7 H ALA 95 - HD3 PRO 358 far 0 96 0 - 7.9-11.1 H ALA 95 - HD3 PRO 58 far 0 96 0 - 8.3-11.8 HE21 GLN 101 - HD3 PRO 58 far 0 100 0 - 8.4-10.9 HE21 GLN 101 - HD3 PRO 358 far 0 100 0 - 8.4-14.0 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 9.0-10.9 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 6 assignments used, quality = 0.98: H GLN 59 + HD3 PRO 58 OK 88 89 100 100 2.7-3.2 834=46, 832/1.8=44...(19) H GLN 59 + HD3 PRO 358 OK 80 89 90 100 2.4-14.5 834=42, 832/1.8=40...(21) H ALA 116 - HD3 PRO 58 far 0 100 0 - 8.1-9.0 H LEU 68 - HD3 PRO 358 far 0 99 0 - 8.3-15.1 H GLN 101 - HD3 PRO 58 far 0 97 0 - 9.5-10.3 H ALA 116 - HD3 PRO 358 far 0 100 0 - 9.9-16.9 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 10 assignments used, quality = 0.96: HZ PHE 92 + HG3 PRO 58 OK 87 87 100 100 2.8-4.8 169/1.8=86, 168/2.3=84...(9) HE22 GLN 59 + HG3 PRO 58 OK 54 100 100 54 2.4-4.8 2162/2.3=31, 6.7/2166=18 HE22 GLN 59 + HG3 PRO 358 OK 35 100 75 47 5.3-18.9 6.7/2166=17, ~848=16...(4) QD PHE 92 - HG3 PRO 58 far 0 99 0 - 5.7-7.6 H LEU 96 - HG3 PRO 58 far 0 71 0 - 6.0-9.0 HZ PHE 92 - HG3 PRO 358 far 0 87 0 - 6.3-15.7 QD PHE 92 - HG3 PRO 358 far 0 99 0 - 6.8-12.4 H LEU 96 - HG3 PRO 358 far 0 71 0 - 7.4-14.1 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 8.5-13.5 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 2 out of 8 assignments used, quality = 0.99: H GLN 59 + HG3 PRO 58 OK 90 100 100 90 1.7-3.3 836/1.8=45, 832/2.3=40...(7) H GLN 59 + HG3 PRO 358 OK 86 100 90 95 1.7-16.1 836/1.8=42, 832/2.3=36...(11) H ALA 116 - HG3 PRO 58 far 0 97 0 - 5.9-6.8 H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.2-6.7 H GLY 127 - HG2 PRO 98 far 0 67 0 - 7.3-24.2 H LEU 68 - HG3 PRO 358 far 0 87 0 - 8.0-13.6 H GLN 101 - HG3 PRO 58 far 0 100 0 - 8.8-10.2 H ALA 116 - HG3 PRO 358 far 0 97 0 - 9.1-18.5 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 5 assignments used, quality = 0.00: H GLU 53 - HG3 PRO 358 far 0 89 0 - 7.4-12.2 H GLU 54 - HG2 PRO 98 far 0 67 0 - 7.5-9.6 H GLU 53 - HG3 PRO 58 far 0 89 0 - 8.9-10.9 H GLU 54 - HG3 PRO 58 far 0 99 0 - 9.3-11.0 H GLU 54 - HG3 PRO 358 far 0 99 0 - 9.6-16.4 Violated in 20 structures by 2.16 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 2.2-4.7 46/2.3=97, 48/3.0=92...(17) QE TYR 52 - HB2 PRO 358 far 0 97 0 - 7.0-9.9 Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 2 out of 7 assignments used, quality = 0.99: HZ PHE 92 + HB2 PRO 58 OK 95 95 100 100 2.1-3.5 168=94, 169/2.3=77...(16) QD PHE 92 + HB2 PRO 58 OK 87 95 93 99 4.0-6.3 2.2/156=73, 3.8/168=61...(11) HE22 GLN 59 - HB2 PRO 358 far 12 98 13 - 4.0-18.0 HE22 GLN 59 - HB2 PRO 58 far 0 98 0 - 4.9-7.7 HZ PHE 92 - HB2 PRO 358 far 0 95 0 - 7.3-15.2 QD PHE 92 - HB2 PRO 358 far 0 95 0 - 7.6-12.6 HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 92 + HB2 PRO 58 OK 97 97 100 100 2.3-4.4 156=96, 2.2/168=96...(22) QE PHE 92 - HB2 PRO 358 far 0 97 0 - 6.5-12.6 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 1 assignment used, quality = 0.50: H VAL 119 + HB2 PRO 58 OK 50 100 50 100 3.6-6.7 1312/2133=82...(6) Violated in 18 structures by 0.59 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 6 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 3.0-3.9 4.3=100 H GLN 59 + HB2 PRO 358 OK 88 100 90 98 3.2-15.2 836/2.3=45, 2166/2.3=41...(11) H ALA 116 - HB2 PRO 58 far 0 93 0 - 5.7-7.0 H GLN 101 - HB2 PRO 58 far 0 100 0 - 6.7-9.1 H ALA 116 - HB2 PRO 358 far 0 93 0 - 9.3-18.1 H LEU 68 - HB2 PRO 358 far 0 81 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.1-5.3 46/2.3=92, 230/1.8=89...(16) QE TYR 52 - HB3 PRO 358 far 0 92 0 - 6.9-9.6 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 = 0.99: HZ PHE 92 + HB3 PRO 58 OK 87 87 100 100 1.6-3.4 168/1.8=78, 169/2.3=69...(17) QD PHE 92 + HB3 PRO 58 OK 86 99 88 99 4.0-5.3 2.2/2175=52, ~156=50...(13) H LEU 96 + HB3 PRO 58 OK 39 71 90 62 3.0-7.0 4.7/1747=39, 8260/1.8=20...(6) HE22 GLN 59 + HB3 PRO 358 OK 37 100 65 57 3.9-17.0 167/4.2=21, 1.7/848=19...(6) HE22 GLN 59 - HB3 PRO 58 far 10 100 10 - 4.4-7.6 HZ PHE 92 - HB3 PRO 358 far 0 87 0 - 7.3-14.3 QD PHE 92 - HB3 PRO 358 far 0 99 0 - 7.8-11.6 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 8.6-12.4 H LEU 96 - HB3 PRO 358 far 0 71 0 - 9.5-13.7 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 2 assignments used, quality = 0.99: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 1.7-3.2 156/1.8=95, 110/2.3=85...(20) QE PHE 92 - HB3 PRO 358 far 0 99 0 - 6.5-11.8 Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 6 assignments used, quality = 0.99: H GLN 59 + HB3 PRO 58 OK 95 96 100 100 2.1-4.0 4.3=98, 836/2.3=40...(12) H GLN 59 + HB3 PRO 358 OK 82 96 90 95 3.1-14.4 836/2.3=37, 2166/2.3=34...(14) H ALA 116 - HB3 PRO 58 far 7 100 8 - 4.8-7.1 H GLN 101 - HB3 PRO 58 far 0 100 0 - 6.9-9.0 H LEU 68 - HB3 PRO 358 far 0 97 0 - 8.5-15.8 H ALA 116 - HB3 PRO 358 far 0 100 0 - 9.5-16.9 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 ARG 44 - HG2 PRO 40 far 0 100 0 - 6.7-8.1 H GLU 53 - HG2 PRO 358 far 0 79 0 - 6.9-12.3 H ALA 55 - HG2 PRO 358 far 0 64 0 - 7.7-15.8 H GLU 53 - HG2 PRO 58 far 0 79 0 - 8.9-11.2 H GLU 54 - HG2 PRO 58 far 0 96 0 - 9.0-10.5 H GLU 54 - HG2 PRO 358 far 0 96 0 - 9.3-16.3 H ALA 55 - HG2 PRO 58 far 0 64 0 - 9.8-10.7 Violated in 20 structures by 1.62 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 2 out of 5 assignments used, quality = 0.99: H GLN 59 + HG2 PRO 58 OK 92 98 100 94 1.7-3.7 2166/1.8=40, 832/2.3=39...(9) H GLN 59 + HG2 PRO 358 OK 84 98 90 96 3.4-14.7 2166/1.8=38, 832/2.3=36...(12) H ALA 116 - HG2 PRO 58 far 0 97 0 - 5.9-6.9 H LEU 68 - HG2 PRO 358 far 0 89 0 - 7.2-14.2 H GLN 101 - HG2 PRO 58 far 0 99 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 3.0-5.7 48/2.3=97, 230/2.3=89...(14) QE TYR 52 - HG2 PRO 358 far 7 96 8 - 5.9-10.0 Violated in 2 structures by 0.02 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.98: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 2.2-4.5 48=84, 46/3.6=82...(16) QE TYR 52 + HD2 PRO 358 OK 70 92 90 84 4.3-9.3 2160/1.8=40, ~2161=32...(7) Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 2 out of 5 assignments used, quality = 0.92: H GLN 59 + HD2 PRO 58 OK 76 78 100 96 3.8-4.1 832=41, 2164/1.8=38...(12) H GLN 59 + HD2 PRO 358 OK 69 78 90 98 3.7-15.4 832=37, 2164/1.8=34...(17) H GLN 101 - HD2 PRO 58 far 0 92 0 - 8.0-8.6 H ALA 116 - HD2 PRO 58 far 0 99 0 - 8.1-9.1 H LEU 68 - HD2 PRO 358 far 0 100 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 3 out of 8 assignments used, quality = 0.95: HA GLU 53 + HA GLU 54 OK 84 87 100 96 4.3-4.4 721/2.9=83, 3.4/2085=45...(7) HA ALA 55 + HA GLU 54 OK 59 63 100 94 4.5-4.8 ~808=44, 3.6/2186=37...(8) HA ALA 55 + HA GLU 354 OK 31 63 90 55 2.8-12.3 2.1/2113=23, 2117=19...(5) HA THR 56 - HA GLU 354 far 0 100 0 - 5.2-9.2 HA THR 56 - HA GLU 54 far 0 100 0 - 5.9-6.8 HA GLU 53 - HA GLU 354 far 0 87 0 - 7.5-11.3 HA GLU 60 - HA GLU 354 far 0 63 0 - 8.3-11.6 HA GLU 60 - HA GLU 54 far 0 63 0 - 8.8-11.2 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 = 0.98: QE TYR 52 + HA GLU 54 OK 98 100 100 98 1.7-2.7 49=52, 2.2/2184=48...(12) QE TYR 52 - HA GLU 354 lone 4 100 23 17 4.1-10.0 400/821=8, 1769/1764=5...(4) 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 = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 3.7-4.1 2.2/2183=87, 2191/101=46...(15) QD TYR 52 - HA GLU 354 far 0 100 0 - 5.9-8.3 Violated in 0 structures by 0.00 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 2 out of 6 assignments used, quality = 0.99: H GLY 57 + HA GLU 54 OK 98 100 100 98 2.7-4.0 821=55, 826/4.6=52...(10) H GLY 57 + HA GLU 354 OK 47 100 80 59 4.2-10.8 3.6/2111=23, 826/2113=17...(6) HE21 GLN 101 - HA GLU 54 far 0 100 0 - 7.9-9.7 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 8.5-12.3 H LEU 122 - HA GLU 54 far 0 63 0 - 9.3-12.9 H ALA 95 - HA GLU 54 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 2 out of 3 assignments used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.4-4.7 154/3.6=75, 817/4.6=65...(8) H THR 56 + HA GLU 354 OK 40 99 58 70 4.7-9.8 3.0/2111=25, 813=22...(5) H HIS 51 - HA GLU 354 far 0 90 0 - 9.2-15.1 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 2.6-2.7 2.9=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.2-3.5 3.6=100 H ALA 55 - HA GLU 354 far 0 63 0 - 4.8-11.4 H GLU 53 - HA GLU 54 far 0 83 0 - 4.9-5.7 H GLU 54 - HA GLU 354 far 0 98 0 - 5.9-12.5 H GLU 53 - HA GLU 354 far 0 83 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 2 out of 14 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.4-2.7 101=100, 2.9/1344=39...(8) HD2 PRO 97 + QG GLU 54 OK 47 95 80 62 2.5-4.1 3412/3876=17, 49/2190=16...(11) HD3 PRO 98 - QG GLU 54 far 0 100 0 - 3.8-6.3 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 4.6-5.9 QA GLY 128 - QG GLU 54 far 0 99 0 - 4.8-20.1 HA GLU 54 - QG GLU 354 far 0 100 0 - 5.0-13.0 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 5.3-6.6 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 5.4-8.7 QA GLY 128 - QG GLU 354 far 0 99 0 - 7.2-21.4 HD3 PRO 58 - QG GLU 354 far 0 90 0 - 7.6-14.6 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 8.8-18.5 HD2 PRO 97 - QG GLU 354 far 0 95 0 - 8.8-13.4 HA GLU 81 - HG3 GLU 114 far 0 99 0 - 9.8-12.3 HA GLU 81 - HG3 GLU 414 far 0 99 0 - 9.8-13.4 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 13 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 GLU 113 - HG3 GLU 114 poor 10 98 43 23 2.8-3.9 3828/3864=16, 4.1/3866=8 HB3 PRO 97 - QG GLU 54 lone 7 96 35 20 2.0-4.3 3.0/2188=9, 3.0/3380=6...(5) QB GLU 99 - QG GLU 54 far 6 76 8 - 2.1-6.9 QB GLU 54 - QG GLU 354 far 0 100 0 - 3.8-12.7 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 6.2-11.8 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.1-10.6 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 8.1-13.3 HB3 GLU 60 - QG GLU 354 far 0 87 0 - 9.2-11.2 HB2 GLU 81 - HG3 GLU 414 far 0 97 0 - 9.5-14.1 HB2 GLU 81 - HG3 GLU 114 far 0 97 0 - 9.6-13.0 HG LEU 93 - QG GLU 54 far 0 68 0 - 9.9-14.0 HB3 PRO 97 - QG GLU 354 far 0 96 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 4.16 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + QG GLU 54 OK 99 100 100 99 3.6-4.2 2183/101=63, 2193/2.1=50...(11) QE TYR 52 - QG GLU 354 far 0 100 0 - 5.8-11.0 Violated in 3 structures by 0.02 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 5.21 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.90: QD TYR 52 + QG GLU 54 OK 90 90 100 100 4.4-5.3 2.2/2190=94, 2184/101=67...(10) QD TYR 52 - QG GLU 354 far 0 90 0 - 7.0-9.6 Violated in 2 structures by 0.01 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 2 out of 6 assignments used, quality = 0.97: H GLU 54 + QG GLU 54 OK 93 96 100 97 1.7-2.0 1344=82, 2.9/101=66...(8) H ALA 55 + QG GLU 54 OK 65 71 98 94 2.7-4.3 3.6/101=56, 808/2.1=48...(7) H ALA 55 - QG GLU 354 far 0 71 0 - 4.8-11.2 H GLU 53 - QG GLU 54 far 0 76 0 - 5.4-6.1 H GLU 54 - QG GLU 354 far 0 96 0 - 6.4-12.8 H GLU 53 - QG GLU 354 far 0 76 0 - 8.5-11.0 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 3.6-4.4 2190/2.1=89, 2183/2.5=88...(8) QE TYR 52 - QB GLU 354 lone 3 99 78 4 4.8-10.6 2183/2.5=3 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 2.2-2.9 3.4=100 H ALA 55 + QB GLU 54 OK 67 71 100 95 2.8-3.5 4.0=84, 809/2.1=39...(5) H ALA 55 - QB GLU 354 far 5 71 8 - 4.1-11.2 H GLU 54 - QB GLU 354 far 0 96 0 - 5.0-12.3 H GLU 53 - QB GLU 54 far 0 76 0 - 5.7-6.5 H GLU 53 - QB GLU 354 far 0 76 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.98 A increased from 4.69 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 3.3-5.1 888/2215=63...(27) QD2 LEU 62 + HA GLN 359 OK 94 100 95 99 4.1-6.0 2.1/2196=45, 853/6.0=29...(24) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 8.2-8.7 QD1 LEU 73 - HA ARG 46 far 0 54 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HA GLN 59 OK 98 99 100 99 1.6-3.0 4.8/2215=38, 2290=34...(28) QD1 LEU 62 + HA GLN 359 OK 92 99 95 98 2.2-7.4 2290=30, 8303/2.5=24...(27) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 2 out of 6 assignments used, quality = 0.77: QB ALA 116 + HA GLN 59 OK 53 60 100 89 1.4-4.0 850/5.8=23, 856/5.8=22...(16) QB ALA 116 + HA GLN 359 OK 51 60 90 95 1.9-9.8 8137/2.5=49, 2206/4.1=29...(18) QG2 THR 56 - HA GLN 59 far 0 99 0 - 6.1-7.9 QG2 THR 56 - HA GLN 359 far 0 99 0 - 7.2-9.3 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.4-9.5 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 3 out of 6 assignments used, quality = 0.98: HB2 LEU 62 + HA GLN 59 OK 96 99 100 97 2.0-3.6 883/2215=52, 1874=39...(16) HB2 LEU 62 + HA GLN 359 OK 49 99 58 86 3.4-8.7 3.2/2196=25, 1874=25...(14) HB2 LEU 45 + HA ARG 46 OK 23 57 43 96 4.1-5.4 665/3.0=65, ~667=36...(9) QB ARG 48 - HA ARG 46 far 0 37 0 - 5.0-5.8 HG3 PRO 109 - HA GLN 59 far 0 97 0 - 8.5-12.0 HG LEU 89 - HA GLN 59 far 0 63 0 - 9.4-12.9 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 6 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 3.3-3.5 4.4=100 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 6.1-8.1 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 6.1-6.4 HB2 PHE 50 - HA GLN 359 far 0 97 0 - 8.3-12.2 HB2 PHE 50 - HA GLN 59 far 0 97 0 - 9.2-12.8 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 2 out of 6 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 OK 54 100 60 90 3.3-10.4 2203/2.5=23, 2219/3.1=18...(24) HG2 GLU 113 - QB GLN 59 far 0 83 0 - 6.3-10.3 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 6.9-10.0 HG3 GLN 71 - QB GLN 359 far 0 100 0 - 8.3-18.2 QG GLN 107 - QB GLN 359 far 0 99 0 - 9.5-17.0 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A): 1 out of 14 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 59 - HG2 GLN 359 far 2 100 3 - 3.5-10.5 QB GLU 67 - HG2 GLN 359 far 2 97 3 - 2.6-12.1 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 4.5-10.4 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 4.9-7.9 HB2 GLU 60 - HG2 GLN 359 far 0 92 0 - 5.3-9.5 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 5.8-9.2 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 7.5-12.2 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 7.6-20.8 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 8.1-16.9 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 8.8-17.9 QB GLU 85 - HG2 GLN 359 far 0 96 0 - 9.2-12.8 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 9.5-14.8 QB GLU 67 - HG2 GLN 59 far 0 97 0 - 9.8-12.5 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 12 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 59 - HG3 GLN 359 far 2 100 3 - 3.3-10.4 QB GLU 67 - HG3 GLN 359 far 2 97 3 - 2.0-11.6 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 4.4-9.9 HB2 GLU 60 - HG3 GLN 359 far 0 92 0 - 5.0-9.6 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 5.1-7.7 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 6.2-9.2 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 7.6-19.8 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 8.4-11.7 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 8.4-16.4 HG2 PRO 109 - HG3 GLN 359 far 0 100 0 - 9.2-16.8 QB GLU 85 - HG3 GLN 359 far 0 96 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.42 A): 2 out of 12 assignments used, quality = 0.99: HA GLN 59 + HG3 GLN 59 OK 91 100 98 94 2.0-3.6 4.2=53, 2204/1.8=35...(16) HA GLN 59 + HG3 GLN 359 OK 87 100 90 97 1.2-11.2 1316=41, 2204/1.8=32...(20) HA PRO 112 - HG3 GLN 359 far 0 85 0 - 4.5-11.6 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 6.5-11.9 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 6.8-16.5 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 7.5-10.0 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 8.8-11.5 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 8.9-13.1 HA GLN 91 - HG3 GLN 359 far 0 98 0 - 9.4-11.3 HA ARG 46 - HG3 GLN 359 far 0 83 0 - 9.5-17.4 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 9.5-11.8 HA GLN 71 - HG3 GLN 359 far 0 87 0 - 9.7-20.1 Violated in 1 structures by 0.03 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 2 out of 14 assignments used, quality = 0.99: HA GLN 59 + HG2 GLN 59 OK 92 97 100 95 2.1-3.9 4.2=60, 2203/1.8=39...(14) HA GLN 59 + HG2 GLN 359 OK 83 97 90 95 1.2-11.8 129=41, 2203/1.8=37...(17) HA PRO 112 - HG2 GLN 359 far 0 93 0 - 4.4-12.4 HA PHE 92 - HG2 GLN 359 far 0 65 0 - 4.5-9.8 HA LEU 89 - HG2 GLN 359 far 0 57 0 - 6.3-13.0 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 6.4-17.3 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 6.7-10.5 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 7.3-12.3 HA PHE 92 - HG2 GLN 59 far 0 65 0 - 7.8-10.3 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 8.1-14.1 HA GLN 91 - HG2 GLN 359 far 0 100 0 - 9.0-12.8 HA LEU 89 - HG2 GLN 59 far 0 57 0 - 9.2-12.2 HB3 SER 111 - HG2 GLN 359 far 0 63 0 - 9.6-17.2 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 9.7-14.4 Violated in 1 structures by 0.01 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 2 out of 5 assignments used, quality = 0.94: QB ALA 116 + HG3 GLN 59 OK 77 85 95 95 2.5-4.6 850/3.5=55, 856/3.5=50...(13) QB ALA 116 + HG3 GLN 359 OK 75 85 90 98 2.1-10.4 8137/2.5=71, 2206/1.8=51...(20) QG2 THR 56 - HG3 GLN 359 far 0 89 0 - 5.6-9.2 QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 6.2-7.9 HG3 GLN 91 - HG3 GLN 359 far 0 95 0 - 7.5-11.7 Violated in 0 structures by 0.00 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.83: QB ALA 116 + HG2 GLN 359 OK 74 85 90 97 1.9-11.0 8137/2.5=72, 1622/1.8=41...(17) QB ALA 116 + HG2 GLN 59 OK 32 85 40 94 1.4-5.4 850/3.5=57, 856/3.5=52...(11) QG2 THR 56 - HG2 GLN 359 far 0 89 0 - 6.0-9.1 QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 6.8-7.8 HG3 GLN 91 - HG2 GLN 359 far 0 95 0 - 7.4-11.4 Violated in 1 structures by 0.01 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 2 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HG3 GLN 59 OK 63 68 98 95 1.7-4.7 2208/1.8=39, 852/3.5=26...(16) QD1 LEU 62 + HG3 GLN 359 OK 59 68 90 97 1.3-8.6 2208/1.8=36, 4.8/880=27...(21) Violated in 0 structures by 0.00 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HG2 GLN 59 OK 63 68 100 93 1.7-4.7 2207/1.8=43, 852/3.5=28...(13) QD1 LEU 62 + HG2 GLN 359 OK 59 68 90 96 1.6-8.6 2207/1.8=40, 2.1/2267=29...(17) Violated in 0 structures by 0.00 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 2 out of 7 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.5-2.7 3.0=100 H GLN 59 + HA GLN 359 OK 88 100 90 97 2.6-11.9 833=46, 837/2.5=36...(25) H ALA 116 - HA GLN 59 far 5 96 5 - 4.1-7.3 H ALA 116 - HA GLN 359 far 0 96 0 - 5.4-13.6 H LEU 68 - HA GLN 359 far 0 85 0 - 6.3-14.0 H LEU 68 - HA ARG 46 far 0 43 0 - 8.7-11.0 H LEU 89 - HA GLN 59 far 0 93 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.5-3.6 3.5=100 H GLU 60 - HA GLN 359 far 0 99 0 - 4.8-8.9 H CYS 69 - HA GLN 359 far 0 90 0 - 8.8-14.8 H CYS 69 - HA ARG 46 far 0 47 0 - 9.0-10.5 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 7 assignments used, quality = 1.00: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.1-3.0 3.2=100 H GLN 59 + QB GLN 359 OK 86 97 90 98 1.5-10.4 837=42, 3.0/130=28...(33) H ALA 116 - QB GLN 359 far 5 99 5 - 3.9-11.4 H LEU 68 - QB GLN 359 far 2 95 3 - 3.8-13.0 H ALA 116 - QB GLN 59 far 0 99 0 - 4.6-8.5 H GLN 101 - QB GLN 359 far 0 100 0 - 8.3-13.7 H LEU 89 - QB GLN 359 far 0 99 0 - 9.5-10.1 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 4 assignments used, quality = 0.89: H GLU 60 + QB GLN 59 OK 86 100 100 86 2.0-2.7 4.0=65, 4.6/837=19...(8) H GLU 60 + QB GLN 359 OK 25 100 43 58 3.3-8.1 3.5/130=24, 4.6/837=16...(8) H CYS 69 - QB GLN 359 far 0 97 0 - 6.1-13.5 H GLN 105 - QB GLN 359 far 0 100 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 3 out of 8 assignments used, quality = 1.00: H ALA 61 + QB GLN 59 OK 97 98 100 99 4.1-4.8 174/4.0=77, 178/897=55...(10) H ALA 61 + QB GLN 359 OK 70 98 95 75 2.4-6.6 177/881=32, 162/3.1=24...(7) H ALA 117 + QB GLN 359 OK 68 83 90 91 4.3-13.1 3.7/8137=85, 3.6/3889=21...(4) H ALA 117 - QB GLN 59 far 2 83 3 - 5.2-9.0 H GLY 94 - QB GLN 359 far 0 100 0 - 7.3-9.8 H ARG 123 - QB GLN 359 far 0 73 0 - 9.2-17.0 H GLY 94 - QB GLN 59 far 0 100 0 - 9.8-10.8 H ARG 123 - QB GLN 59 far 0 73 0 - 10.0-13.3 Violated in 1 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.2-4.8 2215/2.5=87, 176/897=63...(13) H LEU 62 + QB GLN 359 OK 93 100 95 98 2.4-6.5 880/2.5=48, 881=47...(14) H GLN 64 - QB GLN 359 far 10 100 10 - 1.6-9.0 H GLN 64 - QB GLN 59 far 0 100 0 - 6.4-7.5 H LEU 93 - QB GLN 359 far 0 98 0 - 6.6-10.1 H LEU 93 - QB GLN 59 far 0 98 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 7 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 2.7-3.3 877=79, 175/3.5=41...(21) H LEU 62 - HA GLN 359 far 10 100 10 - 4.4-8.4 H GLN 64 - HA GLN 359 far 7 97 8 - 3.8-9.5 H LEU 45 - HA ARG 46 far 0 55 0 - 5.1-5.3 H GLN 64 - HA GLN 59 far 0 97 0 - 6.3-8.0 H LEU 93 - HA GLN 59 far 0 92 0 - 8.0-9.5 H LEU 93 - HA GLN 359 far 0 92 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 5.06 A increased from 4.50 A): 1 out of 6 assignments used, quality = 0.90: H ALA 63 + HA GLN 59 OK 90 90 100 100 4.0-5.3 176/2215=77, 897/2.5=65...(10) H ALA 63 - HA GLN 359 far 7 90 8 - 2.3-7.2 H ALA 117 - HA GLN 59 far 5 90 5 - 5.2-8.4 H ALA 117 - HA GLN 359 far 0 90 0 - 5.8-15.3 H HIS 51 - HA ARG 46 far 0 43 0 - 8.1-9.0 H THR 56 - HA GLN 59 far 0 63 0 - 9.6-10.7 Violated in 4 structures by 0.02 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 4 out of 7 assignments used, quality = 1.00: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.3-4.0 3.5=100 HZ PHE 92 + HG3 GLN 359 OK 50 95 90 59 2.5-11.7 176/2205=29, 170/2.5=28...(4) QD PHE 92 + HG3 GLN 359 OK 46 95 90 54 2.2-8.0 ~159=17, 152/2.5=16...(6) HE22 GLN 59 + HG3 GLN 359 OK 23 98 25 95 3.1-15.4 1.7/2218=36, 867/4.1=29...(12) HZ PHE 92 - HG3 GLN 59 far 5 95 5 - 3.4-7.4 QD PHE 92 - HG3 GLN 59 far 2 95 3 - 5.2-7.7 H PHE 50 - HG3 GLN 359 far 0 97 0 - 7.4-12.2 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 2 out of 10 assignments used, quality = 0.98: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-3.5 3.5=100 HE21 GLN 59 + HG3 GLN 359 OK 60 95 78 82 3.3-15.3 850/2205=23, 848/2.5=22...(13) HE21 GLN 64 - HG3 GLN 359 far 6 81 8 - 4.1-10.1 H ALA 95 - HG3 GLN 359 far 0 89 0 - 4.8-9.1 H GLY 57 - HG3 GLN 359 far 0 92 0 - 6.8-13.0 HE21 GLN 101 - HG3 GLN 359 far 0 97 0 - 7.0-13.2 H GLY 57 - HG3 GLN 59 far 0 92 0 - 7.3-9.8 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 8.3-10.3 H PHE 47 - HG3 GLN 359 far 0 85 0 - 8.9-15.7 H ALA 95 - HG3 GLN 59 far 0 89 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 2 out of 7 assignments used, quality = 0.88: H GLN 59 + HG3 GLN 359 OK 67 78 90 95 1.8-12.8 3.0/2203=30, 2211/2.5=29...(19) H GLN 59 + HG3 GLN 59 OK 65 78 88 95 2.2-4.5 5.1=39, 837/2.5=33...(16) H ALA 116 - HG3 GLN 359 far 5 99 5 - 4.2-14.0 H LEU 68 - HG3 GLN 359 far 2 100 3 - 3.2-12.5 H ALA 116 - HG3 GLN 59 far 0 99 0 - 5.8-8.3 H LEU 89 - HG3 GLN 359 far 0 100 0 - 8.7-11.4 H GLN 101 - HG3 GLN 359 far 0 92 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.91 A increased from 4.14 A): 2 out of 3 assignments used, quality = 0.89: H GLU 60 + HG3 GLN 59 OK 75 87 100 86 3.1-4.9 2212/2.5=54, 3.5/2203=42...(5) H GLU 60 + HG3 GLN 359 OK 56 87 78 83 3.6-10.3 3.5/2203=40, 4.6/2219=32...(5) H CYS 69 - HG3 GLN 359 far 0 99 0 - 5.9-13.1 Violated in 0 structures by 0.00 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 3 out of 8 assignments used, quality = 1.00: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.3-4.0 3.5=100 HZ PHE 92 + HG2 GLN 359 OK 54 95 90 64 2.1-12.5 176/2206=39, 170/2.5=27...(4) QD PHE 92 + HG2 GLN 359 OK 50 95 90 59 2.1-9.1 147/2267=18, ~159=16...(7) HE22 GLN 59 - HG2 GLN 359 far 15 98 15 - 3.4-15.9 HZ PHE 92 - HG2 GLN 59 far 9 95 10 - 3.9-7.7 QD PHE 92 - HG2 GLN 59 far 2 95 3 - 4.9-8.0 H PHE 50 - HG2 GLN 359 far 0 97 0 - 8.4-12.1 HE22 GLN 107 - HG2 GLN 59 far 0 100 0 - 10.0-18.2 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 2 out of 10 assignments used, quality = 0.97: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.1-3.7 3.5=100 HE21 GLN 59 + HG2 GLN 359 OK 53 95 73 78 3.4-15.3 850/2206=31, 848/2.5=22...(12) HE21 GLN 64 - HG2 GLN 359 far 6 81 8 - 3.2-10.4 H ALA 95 - HG2 GLN 359 far 0 89 0 - 4.9-10.5 H GLY 57 - HG2 GLN 59 far 0 92 0 - 6.9-9.7 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 7.3-13.2 H GLY 57 - HG2 GLN 359 far 0 92 0 - 8.0-13.1 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 8.2-10.2 H LEU 122 - HG2 GLN 59 far 0 93 0 - 8.9-15.4 H ALA 95 - HG2 GLN 59 far 0 89 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.27 A increased from 3.80 A): 3 out of 7 assignments used, quality = 0.93: H GLN 59 + HG2 GLN 59 OK 62 63 100 98 1.5-4.5 5.1=59, 2219/1.8=44...(13) H ALA 116 + HG2 GLN 359 OK 59 96 68 92 4.0-14.8 3.0/2206=45, ~8137=41...(10) H GLN 59 + HG2 GLN 359 OK 55 63 90 98 3.2-13.2 2219/1.8=44, 3.0/2204=36...(16) H LEU 68 - HG2 GLN 359 far 2 100 3 - 4.7-12.8 H ALA 116 - HG2 GLN 59 far 2 96 3 - 4.1-9.1 H LEU 89 - HG2 GLN 359 far 0 97 0 - 8.5-12.6 H GLN 101 - HG2 GLN 359 far 0 81 0 - 9.2-16.8 Violated in 0 structures by 0.00 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 5.11 A increased from 4.31 A): 1 out of 5 assignments used, quality = 0.55: H GLU 60 + HG2 GLN 59 OK 55 73 100 76 3.0-5.0 3.5/2204=44, 2212/2.5=39 H GLU 60 - HG2 GLN 359 far 13 73 18 - 4.6-10.5 H LEU 65 - HG2 GLN 359 far 3 68 5 - 3.3-8.6 H CYS 69 - HG2 GLN 359 far 0 93 0 - 7.4-13.2 H LEU 65 - HG2 GLN 59 far 0 68 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.88 A increased from 3.27 A): 1 out of 9 assignments used, quality = 0.73: QB ALA 63 + HA GLU 60 OK 73 97 98 77 3.1-4.3 900/389=68, 911/2247=18...(4) QB ALA 63 - HA GLU 360 far 5 97 5 - 2.2-11.8 QB ALA 63 - HA GLU 67 far 0 86 0 - 5.1-6.6 QG ARG 74 - HA GLU 67 far 0 54 0 - 7.8-9.5 QB ALA 63 - HA GLU 367 far 0 86 0 - 8.1-16.9 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 8.6-9.6 HG12 ILE 100 - HA GLU 360 far 0 87 0 - 8.7-11.8 HB2 LEU 96 - HA GLU 60 far 0 92 0 - 9.8-12.4 Violated in 3 structures by 0.08 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 4.29 A increased from 3.43 A): 1 out of 13 assignments used, quality = 0.98: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 3.1-4.1 4.2=100 HA THR 56 - HG3 GLU 60 poor 18 81 23 - 3.6-6.4 HA GLU 60 - HG3 GLU 360 far 7 98 8 - 3.5-13.0 HA ALA 117 - HG3 GLU 360 lone 6 98 83 7 3.7-12.7 2228/3.0=6 HA THR 56 - HG3 GLU 360 far 4 81 5 - 3.0-12.4 HA2 GLY 57 - HG3 GLU 360 far 4 73 5 - 3.4-8.0 HA2 GLY 57 - HG3 GLU 60 far 4 73 5 - 3.7-7.1 HA GLU 53 - QG GLU 99 far 0 90 0 - 5.2-7.9 HA THR 56 - QG GLU 399 far 0 67 0 - 5.7-10.9 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 5.9-7.7 HA GLU 53 - HG3 GLU 360 far 0 100 0 - 6.8-14.3 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 8.3-14.2 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.59 A increased from 3.38 A): 1 out of 9 assignments used, quality = 0.97: HA GLU 60 + HG2 GLU 60 OK 97 100 98 100 2.1-3.7 135=100, 3.0/138=66...(13) HA2 GLY 57 - HG2 GLU 60 far 7 87 8 - 4.0-7.8 HA GLU 60 - HG2 GLU 360 far 5 100 5 - 3.9-13.0 HA2 GLY 57 - HG2 GLU 360 far 4 87 5 - 3.2-8.6 HA ALA 117 - HG2 GLU 360 lone 4 92 75 5 2.6-12.2 2228/3.0=5 HA THR 56 - HG2 GLU 60 far 3 65 5 - 3.2-7.2 HA THR 56 - HG2 GLU 360 far 3 65 5 - 4.0-13.0 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 6.8-9.0 HA GLU 53 - HG2 GLU 360 far 0 99 0 - 7.7-15.3 Violated in 1 structures by 0.00 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.2-2.7 3.0=100 HA GLU 60 - HB3 GLU 360 far 10 100 10 - 2.3-12.2 HA ALA 117 - HB3 GLU 360 lone 9 92 63 15 2.3-12.7 ~2248=5, 3898=4, ~578=4...(5) HA THR 56 - HB3 GLU 60 far 5 65 8 - 3.7-6.5 HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 4.4-6.4 HA2 GLY 57 - HB3 GLU 360 far 0 87 0 - 5.1-8.0 HA THR 56 - HB3 GLU 360 far 0 65 0 - 5.3-12.4 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 7.2-8.9 HA GLU 53 - HB3 GLU 360 far 0 99 0 - 8.0-13.4 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 1.5-2.9 1765=79, 2231/1.8=73...(16) QG2 THR 56 - HG3 GLU 360 far 10 97 10 - 2.9-10.7 QG2 THR 56 - QG GLU 99 far 0 85 0 - 7.0-9.3 QG2 THR 56 - QG GLU 399 far 0 85 0 - 7.5-10.0 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.7-10.0 HB3 LEU 62 - HG3 GLU 360 far 0 81 0 - 8.7-13.9 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 3.68 A): 1 out of 6 assignments used, quality = 0.81: HG12 ILE 100 + QG GLU 99 OK 81 90 100 90 2.2-3.9 3492/243=45, ~3474=42...(6) HB3 LEU 122 - QG GLU 99 far 0 83 0 - 6.4-8.9 HG12 ILE 100 - HG3 GLU 360 far 0 100 0 - 7.8-10.8 HB3 LEU 122 - HG3 GLU 360 far 0 96 0 - 8.8-16.8 HG12 ILE 100 - HG3 GLU 60 far 0 100 0 - 9.1-13.8 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 9.6-13.3 Violated in 3 structures by 0.02 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 1.6-3.5 1765/1.8=77, 1767/3.0=63...(13) QG2 THR 56 - HG2 GLU 360 far 7 97 8 - 1.8-11.2 HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 7.0-8.9 HB3 LEU 62 - HG2 GLU 360 far 0 81 0 - 7.3-13.0 HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 7.8-14.4 Violated in 1 structures by 0.03 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 5 assignments used, quality = 0.00: HG12 ILE 100 - HG2 GLU 360 far 0 100 0 - 7.5-11.9 HG12 ILE 100 - HG2 GLU 60 far 0 100 0 - 8.4-14.4 HB3 LEU 122 - HG2 GLU 360 far 0 96 0 - 9.8-16.8 QG ARG 66 - HG2 GLU 60 far 0 97 0 - 9.8-13.0 QG ARG 66 - HG2 GLU 360 far 0 97 0 - 9.9-17.1 Violated in 20 structures by 4.79 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.7-3.5 1767=96, 2236/1.8=74...(17) QG2 THR 56 - HB3 GLU 360 far 10 97 10 - 3.5-10.2 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 7.1-9.0 HB3 LEU 62 - HB3 GLU 360 far 0 81 0 - 7.5-12.5 HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 9 assignments used, quality = 0.00: QB ALA 63 - HB3 GLU 360 far 3 68 5 - 4.1-12.9 QB ALA 63 - HB3 GLU 60 far 0 68 0 - 4.3-6.6 QG ARG 66 - HB2 GLU 81 far 0 85 0 - 5.0-7.6 QG ARG 66 - HB2 GLU 381 far 0 85 0 - 5.8-10.5 HG12 ILE 100 - HB3 GLU 360 far 0 100 0 - 7.2-10.7 HG12 ILE 100 - HB3 GLU 60 far 0 100 0 - 8.9-13.0 HB3 LEU 122 - HB3 GLU 360 far 0 99 0 - 9.2-16.9 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 9.3-12.6 QG ARG 66 - HB3 GLU 360 far 0 90 0 - 9.6-16.4 Violated in 20 structures by 1.20 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 4.31 A increased from 3.63 A): 3 out of 15 assignments used, quality = 0.74: QB ALA 63 + QB GLU 67 OK 56 64 100 88 3.0-4.3 2456/2.5=50, 2459/2.5=45...(6) QB ALA 63 + HB3 GLN 64 OK 25 31 83 96 4.7-5.0 3.7/910=62, 2326/3.0=57...(7) QG ARG 66 + QB GLU 67 OK 22 86 28 93 3.0-5.6 4.8/951=54, ~952=42...(6) QB ALA 63 - HB2 GLU 360 far 3 68 5 - 4.1-12.8 QB ALA 63 - HB2 GLU 60 far 3 68 5 - 4.7-6.4 QB ALA 63 - QB GLU 367 far 0 64 0 - 6.3-14.8 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 6.4-9.2 QB ALA 63 - HB3 GLN 364 far 0 31 0 - 6.9-15.4 QG ARG 66 - QB GLU 367 far 0 86 0 - 7.0-14.8 HG12 ILE 100 - HB2 GLU 360 far 0 100 0 - 7.8-11.6 HG12 ILE 100 - HB2 GLU 60 far 0 100 0 - 8.3-12.6 QG ARG 74 - QB GLU 67 far 0 93 0 - 8.7-10.1 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.8-12.5 QG ARG 66 - HB2 GLU 360 far 0 90 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 16 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.7-3.6 1767/1.8=81, 1765/3.0=59...(15) QG2 THR 56 - HB2 GLU 360 far 5 97 5 - 4.3-10.4 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 5.1-8.6 HB3 LEU 62 - QB GLU 367 far 0 76 0 - 5.3-13.5 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 6.7-8.7 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 6.8-9.0 QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.8-9.3 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 7.0-9.4 QG2 THR 56 - HB3 GLN 364 far 0 52 0 - 7.8-14.9 HB3 LEU 62 - HB3 GLN 364 far 0 39 0 - 8.1-14.8 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.2-10.7 HB3 LEU 62 - HB2 GLU 360 far 0 81 0 - 8.2-12.1 HG3 GLN 91 - HB2 GLU 60 far 0 93 0 - 8.6-14.4 QG2 THR 56 - QB GLU 67 far 0 94 0 - 9.2-11.3 QG2 THR 56 - QB GLU 367 far 0 94 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 5.01 A increased from 4.71 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLU 60 OK 100 100 100 100 3.5-5.3 1.7/2238=95, 923=81...(8) HE22 GLN 64 - HG3 GLU 360 far 5 100 5 - 4.1-17.9 HZ PHE 92 - HG3 GLU 360 far 2 73 3 - 5.2-8.1 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 6.1-11.1 H PHE 50 - HG3 GLU 60 far 0 65 0 - 8.8-11.2 Violated in 3 structures by 0.05 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 64 + HG3 GLU 60 OK 100 100 100 100 3.0-4.4 914=93, 2242/1.8=80...(8) HE21 GLN 64 - HG3 GLU 360 far 5 100 5 - 3.2-16.6 H LEU 122 - HG3 GLU 360 far 0 98 0 - 5.8-14.9 H LEU 122 - QG GLU 99 far 0 86 0 - 7.9-9.8 Violated in 3 structures by 0.03 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.83 A increased from 4.06 A): 1 out of 3 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 1.9-4.6 862/3.0=92, 5.0=90...(15) H GLU 60 - HG3 GLU 360 far 7 100 8 - 4.0-10.5 H GLN 105 - QG GLU 99 far 0 89 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: H ARG 123 - HG3 GLU 360 far 0 89 0 - 6.0-13.8 H ARG 123 - QG GLU 99 far 0 75 0 - 6.0-8.8 H LEU 118 - HG3 GLU 360 far 0 96 0 - 6.4-13.4 Violated in 20 structures by 2.27 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.50 A increased from 5.03 A): 1 out of 5 assignments used, quality = 0.52: H ALA 102 + QG GLU 99 OK 52 69 100 75 5.3-5.8 2033/3.5=75 H LEU 62 - HG3 GLU 60 far 4 87 5 - 4.6-7.6 H GLN 64 - HG3 GLU 360 far 3 65 5 - 5.7-16.5 H LEU 62 - HG3 GLU 360 far 2 87 3 - 5.7-12.3 H GLN 64 - HG3 GLU 60 far 2 65 3 - 5.7-7.3 Violated in 12 structures by 0.09 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 1.8-4.9 914/1.8=75, 916/3.0=51...(9) HE21 GLN 64 - HG2 GLU 360 far 5 100 5 - 2.4-16.6 H LEU 122 - HG2 GLU 360 far 0 98 0 - 6.7-14.9 Violated in 2 structures by 0.08 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 3 assignments used, quality = 0.00: H LEU 118 - HG2 GLU 360 far 0 96 0 - 5.8-12.6 H ARG 123 - HG2 GLU 360 far 0 89 0 - 7.1-14.0 H GLU 114 - HG2 GLU 360 far 0 99 0 - 9.9-14.8 Violated in 20 structures by 3.29 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 = 0.58: H LEU 62 + HG2 GLU 60 OK 42 87 63 77 4.8-7.4 171/2245=58, 177/890=35 H GLN 64 + HG2 GLU 60 OK 28 65 80 53 4.0-7.7 6.8/2242=44, 2247/135=15 H GLN 64 - HG2 GLU 360 far 3 65 5 - 4.6-16.2 H LEU 62 - HG2 GLU 360 far 2 87 3 - 4.3-11.9 Violated in 3 structures by 0.11 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 4.72 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 2.5-4.6 2250/138=89, 862/3.0=88...(14) H GLU 60 - HG2 GLU 360 far 5 97 5 - 2.9-10.6 Violated in 0 structures by 0.00 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 2.5-2.7 2.9=100 H CYS 69 - HA GLU 67 far 7 89 8 - 3.8-4.8 H GLU 60 - HA GLU 360 far 5 100 5 - 0.7-9.2 H GLU 60 - HA GLU 367 far 0 90 0 - 8.5-18.1 H CYS 69 - HA GLU 360 far 0 99 0 - 9.7-18.6 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 7 assignments used, quality = 1.00: H GLN 64 + HA GLU 60 OK 99 100 100 99 4.4-5.5 911/2225=88, 180/389=88...(5) H LEU 62 + HA GLU 60 OK 99 99 100 100 4.6-5.2 177/3.5=91, 176/389=88...(9) H LEU 62 - HA GLU 360 far 10 99 10 - 3.8-9.5 H GLN 64 - HA GLU 360 far 5 100 5 - 2.4-14.1 H GLN 64 - HA GLU 67 far 0 91 0 - 6.6-7.4 H LEU 93 - HA GLU 360 far 0 99 0 - 9.1-10.5 H LEU 62 - HA GLU 367 far 0 88 0 - 9.1-16.7 Violated in 0 structures by 0.00 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.90: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.4-3.5 3.5=100 H ALA 117 + HA GLU 360 OK 35 97 90 39 2.8-11.7 578=21, 3.7/1624=19...(4) H ALA 61 - HA GLU 360 far 8 85 10 - 3.3-9.6 H ALA 117 - HA GLU 367 far 0 86 0 - 6.2-10.4 H GLY 94 - HA GLU 360 far 0 100 0 - 9.1-12.1 H GLY 94 - HA GLU 60 far 0 100 0 - 9.7-11.5 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 14 assignments used, quality = 0.70: H ALA 61 + HB2 GLU 60 OK 70 71 100 99 2.8-3.8 4.5=59, 2252/1.8=56...(10) H GLU 114 - QB GLU 367 far 2 87 3 - 4.1-6.8 H ALA 61 - HB2 GLU 360 far 2 71 3 - 3.8-11.0 H LEU 118 - QB GLU 367 far 0 80 0 - 5.0-8.1 H ALA 61 - HB3 GLN 64 far 0 33 0 - 5.7-7.8 H LEU 118 - HB2 GLU 360 far 0 85 0 - 6.2-14.4 H ALA 61 - HB3 GLN 364 far 0 33 0 - 7.1-15.6 H LEU 118 - HB3 GLN 364 far 0 42 0 - 7.3-10.6 H ARG 123 - HB2 GLU 360 far 0 97 0 - 7.4-15.6 H ALA 61 - QB GLU 367 far 0 66 0 - 7.7-15.3 H ALA 61 - QB GLU 67 far 0 66 0 - 8.6-9.5 H ARG 123 - QB GLU 367 far 0 94 0 - 9.1-14.5 H GLU 114 - HB3 GLN 364 far 0 47 0 - 9.4-12.3 H GLU 114 - HB2 GLU 360 far 0 92 0 - 9.9-15.1 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 8 assignments used, quality = 0.88: H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.1-3.6 862/1.8=64, 4.0=50...(14) H GLU 60 - HB2 GLU 360 far 4 89 5 - 3.5-9.9 H GLU 60 - HB3 GLN 364 far 1 44 3 - 3.5-14.5 H CYS 69 - QB GLU 67 far 0 96 0 - 4.6-5.2 H GLU 60 - QB GLU 367 far 0 84 0 - 5.5-15.2 H CYS 69 - HB3 GLN 64 far 0 54 0 - 5.9-7.2 H GLU 60 - HB3 GLN 64 far 0 44 0 - 8.1-10.5 H GLU 60 - QB GLU 67 far 0 84 0 - 9.9-10.9 Violated in 2 structures by 0.04 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.2-3.5 862=94, 2250/1.8=76...(15) H GLU 60 - HB3 GLU 360 far 5 97 5 - 2.9-9.8 Violated in 1 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.48 A increased from 3.58 A): 1 out of 7 assignments used, quality = 0.71: H ALA 61 + HB3 GLU 60 OK 71 71 100 100 1.8-4.4 4.5=98, 2249/1.8=92...(10) H ALA 61 - HB3 GLU 360 far 4 71 5 - 2.4-10.5 H LEU 118 - HB3 GLU 360 far 0 85 0 - 5.4-13.5 H ARG 123 - HB3 GLU 360 far 0 97 0 - 6.6-14.0 H GLU 114 - HB2 GLU 381 far 0 86 0 - 9.0-13.2 H GLU 114 - HB3 GLU 360 far 0 92 0 - 9.7-15.0 H GLU 114 - HB2 GLU 81 far 0 86 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 6 assignments used, quality = 0.00: H TYR 52 - HB2 GLU 60 far 9 73 13 - 4.6-8.5 H GLN 71 - QB GLU 67 far 0 91 0 - 5.2-5.9 H TYR 52 - HB2 GLU 360 far 0 73 0 - 6.4-13.2 H TYR 52 - HB3 GLN 64 far 0 34 0 - 7.8-9.9 H ARG 74 - QB GLU 67 far 0 53 0 - 8.8-9.5 H GLN 71 - HB3 GLN 64 far 0 50 0 - 8.9-10.1 Violated in 20 structures by 0.65 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 7 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.5-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 93 100 100 93 3.1-4.1 908/2349=46, 909/2330=45...(7) H LEU 62 - HA ALA 361 far 0 99 0 - 6.5-11.1 H GLN 64 - HA ALA 361 far 0 100 0 - 6.6-15.2 H LEU 93 - HA ALA 61 far 0 99 0 - 6.8-8.6 H LEU 93 - HA ARG 108 far 0 73 0 - 8.8-10.0 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 9.7-11.2 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 5.4-5.9 172/3.0=96, 1671/2.1=90...(4) H GLU 60 - HA ALA 361 far 10 97 10 - 3.5-10.2 H GLN 105 - HA GLN 107 far 0 91 0 - 6.4-6.9 H GLN 105 - HA ARG 108 far 0 69 0 - 6.9-7.5 H CYS 69 - HA ALA 61 far 0 100 0 - 8.1-10.0 Violated in 3 structures by 0.03 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 1.2-2.9 71=96, 266/2.1=83...(11) QE PHE 50 - HA ALA 361 far 0 96 0 - 7.1-13.6 Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 - HA ALA 61 far 0 57 0 - 6.5-8.4 H GLU 67 - HA ALA 61 far 0 97 0 - 6.8-7.7 Violated in 20 structures by 2.54 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 96 100 98 99 1.8-3.4 2269=49, 8300/8196=33...(43) Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.90: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 2.3-3.5 2361=74, 8282/8196=46...(24) QD1 LEU 65 - QD2 LEU 362 far 0 90 0 - 5.2-6.6 QD2 LEU 93 - QD2 LEU 62 far 0 63 0 - 6.5-8.5 QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 8.7-10.5 HG LEU 73 - QD2 LEU 62 far 0 78 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 15 assignments used, quality = 1.00: QG1 VAL 88 + QD2 LEU 62 OK 100 100 100 100 1.7-2.5 8196=99, 8282/2361=33...(28) QG1 VAL 88 - QD2 LEU 362 far 0 100 0 - 4.7-6.0 QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 6.1-9.0 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 7.0-8.5 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.3-8.7 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 7.6-8.7 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 8.1-10.6 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 8.2-10.2 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 8.6-10.7 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 8.8-11.4 QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 9.1-11.4 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 9.5-11.3 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 9.8-11.2 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 10.0-12.0 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 6 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 48 100 50 96 1.7-5.2 2.1/2260=33, 2272/2.1=26...(32) QB ALA 115 - QD2 LEU 62 far 0 97 0 - 4.4-5.4 QB ALA 115 - QD2 LEU 362 far 0 97 0 - 6.5-7.9 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 2 out of 7 assignments used, quality = 0.84: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.0-3.0 3.2=100 HB3 LEU 62 + QD2 LEU 362 OK 28 78 38 96 3.1-5.7 2271/2.1=29, 3.2/2260=26...(28) HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 6.2-9.0 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 7.2-9.2 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 8.5-9.7 HG3 GLN 91 - QD2 LEU 362 far 0 95 0 - 10.0-12.9 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 12 assignments used, quality = 0.94: HB3 PRO 112 + QD2 LEU 62 OK 94 95 100 100 2.0-2.7 1.8/8210=71, 2.3/2289=57...(25) HB3 GLU 113 - QD2 LEU 362 poor 19 76 25 - 3.5-7.3 QB ALA 61 - QD2 LEU 62 far 12 100 13 - 2.7-5.1 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 4.8-6.2 HB3 PRO 112 - QD2 LEU 362 far 0 95 0 - 5.4-6.5 QB ALA 61 - QD2 LEU 362 far 0 100 0 - 6.4-7.4 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 7.3-8.4 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 7.7-10.0 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 8.0-10.3 HB2 LYS 80 - QD2 LEU 362 far 0 78 0 - 8.5-11.7 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 9.1-11.3 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 1 out of 17 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 62 OK 100 100 100 100 1.3-2.0 1.8/2265=75, 2.3/2289=60...(25) HB2 PRO 112 - QD2 LEU 362 far 15 100 15 - 4.0-5.1 QB GLN 59 - QD2 LEU 362 far 2 97 3 - 4.0-5.6 QB GLN 59 - QD2 LEU 62 far 0 97 0 - 4.4-6.3 QB GLU 67 - QD2 LEU 362 far 0 78 0 - 4.7-10.1 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 4.9-6.2 HB3 PRO 58 - QD2 LEU 62 far 0 71 0 - 5.2-8.0 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 5.3-7.9 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 6.5-8.3 HB2 GLU 60 - QD2 LEU 362 far 0 68 0 - 6.6-9.8 HB3 PRO 58 - QD2 LEU 362 far 0 71 0 - 6.9-9.2 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 6.9-8.8 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 7.0-7.8 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 7.1-9.7 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 7.8-8.9 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 8.1-11.4 HB2 LEU 118 - QD2 LEU 362 far 0 81 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 4 out of 9 assignments used, quality = 0.97: HG2 GLN 59 + QD2 LEU 362 OK 81 99 88 94 2.9-6.7 3.5/853=42, 2208/2.1=34...(13) HG2 GLU 113 + QD2 LEU 62 OK 57 60 100 95 2.8-4.5 1266/2316=38, ~3835=38...(10) HG2 GLU 113 + QD2 LEU 362 OK 48 60 95 85 2.4-5.3 1.8/3834=31, 4.0/3836=27...(10) HG2 GLN 59 + QD2 LEU 62 OK 29 99 33 90 3.8-6.9 2208/2.1=37, ~2207=29...(12) HG3 GLN 64 - QD2 LEU 62 far 2 96 3 - 5.2-7.9 HG3 GLN 64 - QD2 LEU 362 far 0 96 0 - 5.7-10.4 QB GLU 90 - QD2 LEU 62 far 0 76 0 - 7.7-8.5 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 7.8-8.8 HB3 CYS 69 - QD2 LEU 362 far 0 93 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 3 out of 7 assignments used, quality = 0.90: HB3 PHE 92 + QD2 LEU 62 OK 65 65 100 99 2.6-4.0 2.7/147=65, 1.8/3238=48...(16) HD2 ARG 66 + QD2 LEU 62 OK 50 97 65 80 2.0-7.0 3.3/8209=33, 1.8/8212=29...(11) HB2 PHE 92 + QD2 LEU 62 OK 42 73 58 99 3.8-5.2 2.7/147=65, 1.8/8212=41...(16) HD2 ARG 66 - QD2 LEU 362 poor 19 97 20 - 2.6-9.2 HB3 PHE 92 - QD2 LEU 362 far 0 65 0 - 6.5-7.4 HB2 PHE 92 - QD2 LEU 362 far 0 73 0 - 7.5-8.5 HE2 LYS 80 - QD2 LEU 62 far 0 100 0 - 9.3-12.3 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 96 100 98 99 1.8-3.4 2260=49, 8210/8265=22...(43) QD1 LEU 73 - QD1 LEU 362 far 0 98 0 - 7.8-11.7 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 9.3-10.6 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 = 1.00: QG1 VAL 88 + QD1 LEU 62 OK 100 100 100 100 3.4-4.5 8196/2.1=99, 2288/2.1=56...(18) QG1 VAL 88 + QD1 LEU 362 OK 78 100 80 98 4.0-5.7 3794/8265=57...(15) QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 6.4-8.5 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 6.5-8.2 QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 7.0-11.5 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 7.2-11.8 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 7.4-9.0 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 7.9-9.9 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 8.5-10.3 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 8.6-9.7 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 8.7-10.5 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 9.1-11.8 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 9.4-10.6 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.93: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.0-3.2 3.2=100 HB3 LEU 62 + QD1 LEU 362 OK 66 78 88 97 1.3-6.4 1.8/2273=30, 3.2/2269=26...(28) QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 6.4-8.2 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 6.6-11.1 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 7.0-8.8 HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 8.1-11.5 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 92 100 93 99 1.4-5.7 2.1/2269=38, 3.0/2271=25...(38) QB ALA 115 - QD1 LEU 62 far 0 97 0 - 4.2-5.7 QB ALA 115 - QD1 LEU 362 far 0 97 0 - 5.1-8.5 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 8.1-10.1 HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 9.7-12.6 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 9 assignments used, quality = 1.00: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.9 3.2=100 HB2 LEU 62 + QD1 LEU 362 OK 90 96 95 99 1.6-5.8 151=38, 1.8/2271=37...(31) QB LEU 84 - QD1 LEU 362 far 0 98 0 - 6.4-9.1 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 6.9-7.9 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 7.6-9.1 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 8.3-12.5 QD LYS 80 - QD1 LEU 362 far 0 76 0 - 8.4-12.7 HG2 ARG 70 - QD1 LEU 362 far 0 83 0 - 9.1-15.1 QE MET 83 - QD1 LEU 362 far 0 98 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 4.33 A increased from 3.65 A): 2 out of 13 assignments used, quality = 0.99: HB3 PRO 112 + QD1 LEU 62 OK 95 95 100 100 3.2-4.6 2265/2.1=90, 3791=83...(23) QB ALA 61 + QD1 LEU 62 OK 89 100 93 96 2.6-5.2 882/4.8=53, 1595/2.1=51...(11) QB ALA 61 - QD1 LEU 362 far 15 100 15 - 4.4-6.3 HB3 GLU 113 - QD1 LEU 362 far 8 76 10 - 3.8-9.2 HB3 GLU 113 - QD1 LEU 62 far 8 76 10 - 4.2-5.8 HB3 PRO 112 - QD1 LEU 362 far 7 95 8 - 3.9-6.4 HG LEU 96 - QD1 LEU 62 far 0 81 0 - 6.4-8.6 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 7.0-8.6 HG LEU 96 - QD1 LEU 362 far 0 81 0 - 7.3-10.1 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 7.7-12.3 HB2 LYS 80 - QD1 LEU 362 far 0 78 0 - 8.2-12.9 HB2 LYS 80 - QD1 LEU 62 far 0 78 0 - 9.3-12.7 QB ARG 46 - QD1 LEU 362 far 0 60 0 - 9.7-14.3 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 18 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 2.2-3.4 8210/2.1=71, 1.8/3791=49...(23) QB GLN 59 + QD1 LEU 362 OK 85 97 93 95 3.1-6.4 8137/1619=29...(26) QB GLN 59 + QD1 LEU 62 OK 79 97 85 96 2.3-4.5 2.5/2196=28...(25) HB3 PRO 58 - QD1 LEU 62 poor 18 71 45 55 3.8-6.3 8252/3885=20...(9) HB2 PRO 112 - QD1 LEU 362 far 15 100 15 - 2.5-5.7 QB GLU 67 - QD1 LEU 362 far 4 78 5 - 2.4-9.5 HB3 PRO 58 - QD1 LEU 362 far 0 71 0 - 4.4-10.3 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.9-7.8 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.1-7.9 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 6.4-8.8 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 6.5-8.0 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 6.7-11.1 HB2 GLU 60 - QD1 LEU 362 far 0 68 0 - 6.8-7.5 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 7.2-8.8 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 7.6-10.6 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 7.7-15.0 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 8.0-9.4 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.37 A): 3 out of 9 assignments used, quality = 0.99: HG2 GLU 113 + QD1 LEU 62 OK 80 85 98 97 3.2-4.9 1266/1274=45, 3832=44...(10) HG2 GLN 59 + QD1 LEU 62 OK 80 87 98 94 1.7-4.7 4.2/2196=27, 3.5/857=26...(16) HG2 GLN 59 + QD1 LEU 362 OK 74 87 90 95 1.6-8.6 2.5/8303=27, 4.2/2196=25...(16) HG2 GLU 113 - QD1 LEU 362 poor 18 85 28 79 2.3-6.9 3840/2.1=24, 3833/2.1=22...(9) HG3 GLN 64 - QD1 LEU 362 far 2 100 3 - 4.2-8.7 HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 6.5-8.0 HB3 CYS 69 - QD1 LEU 362 far 0 73 0 - 8.2-12.6 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 8.5-9.9 QB GLU 90 - QD1 LEU 362 far 0 95 0 - 9.7-11.2 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): 3 out of 4 assignments used, quality = 0.95: HB2 PHE 92 + QD1 LEU 62 OK 83 85 98 100 3.9-6.0 3238/2.1=76, ~147=72...(15) HD2 ARG 66 + QD1 LEU 62 OK 52 99 65 80 3.7-8.9 ~8209=39, ~8212=33...(7) HD2 ARG 66 + QD1 LEU 362 OK 39 99 65 61 3.4-9.3 6.4/2306=39...(6) HB2 PHE 92 - QD1 LEU 362 far 11 85 13 - 5.7-8.4 Violated in 2 structures by 0.01 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 2 out of 3 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 50 100 50 99 1.7-5.2 2269/2.1=41, 2.1/2272=34...(34) QD1 LEU 73 - HG LEU 62 far 0 98 0 - 9.5-11.7 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 95 100 95 100 1.4-5.7 2260/2.1=48, 2272=48...(37) Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 1 out of 8 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 2.6-5.0 2261/2.1=95, 2368/3.7=68...(14) QD1 LEU 65 - HG LEU 362 far 7 97 8 - 5.2-7.8 QD2 LEU 89 - HG LEU 62 far 0 65 0 - 5.4-8.6 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 6.6-8.6 QD2 LEU 89 - HG LEU 362 far 0 65 0 - 7.4-11.9 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 8.6-11.4 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 9.4-10.8 QD1 LEU 84 - HG LEU 362 far 0 71 0 - 9.9-13.4 Violated in 6 structures by 0.05 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 2 out of 7 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.2-2.9 3.0=100 HB2 LEU 62 + HG LEU 362 OK 46 99 48 99 2.8-8.1 2273/2.1=36, 3.2/2272=29...(25) HG LEU 89 - HG LEU 62 far 0 60 0 - 7.2-11.2 QB LEU 84 - HG LEU 62 far 0 100 0 - 7.3-8.8 QB LEU 84 - HG LEU 362 far 0 100 0 - 8.0-11.4 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 8.3-11.7 HG LEU 89 - HG LEU 362 far 0 60 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 5.33 A increased from 4.48 A): 4 out of 10 assignments used, quality = 0.98: HB3 PRO 112 + HG LEU 62 OK 78 78 100 100 2.8-5.3 2265/2.1=95, ~8210=85...(24) QB ALA 61 + HG LEU 62 OK 67 99 68 100 3.4-6.2 1670/884=95, 1595/2.1=77...(12) QB ARG 66 + HG LEU 62 OK 50 71 75 95 4.0-6.3 8209/2.1=60, ~948=48...(8) HB3 PRO 112 + HG LEU 362 OK 37 78 48 100 5.1-9.1 ~8264=79, ~8265=76...(12) QB ARG 66 - HG LEU 362 far 5 71 8 - 4.1-8.7 QB ALA 61 - HG LEU 362 far 0 99 0 - 6.2-9.2 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 7.8-10.7 HG LEU 96 - HG LEU 62 far 0 96 0 - 7.8-11.9 HB3 PRO 109 - HG LEU 362 far 0 100 0 - 9.0-15.7 HG LEU 96 - HG LEU 362 far 0 96 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 2 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 OK 43 100 45 96 1.7-9.1 770/2.1=26, 2284/2.1=25...(25) HB3 LEU 89 - HG LEU 62 far 0 87 0 - 6.0-8.9 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 7.9-13.5 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-3.0 3.2=100 QD2 LEU 62 + HB3 LEU 362 OK 92 100 93 100 3.1-5.7 2269/3.1=36, 2.1/770=34...(30) QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 9.4-11.5 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 8 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 5 100 5 - 2.1-8.6 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 6.7-12.2 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 6.9-9.0 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 7.4-13.0 HG3 PRO 109 - HB3 LEU 362 far 0 100 0 - 9.0-17.3 QB LEU 84 - HB3 LEU 362 far 0 100 0 - 9.3-11.1 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 9.4-16.1 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 5 100 5 - 2.1-8.6 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 7.7-10.7 HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 62 - HA LEU 362 far 0 100 0 - 4.4-9.3 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 2 out of 10 assignments used, quality = 1.00: QG1 VAL 88 + HG LEU 62 OK 100 100 100 100 2.6-4.8 8196/2.1=98, 886/884=55...(14) QG1 VAL 88 + HG LEU 362 OK 28 100 40 71 4.6-7.5 2270/2.1=33...(7) QD1 LEU 93 - HG LEU 62 far 0 68 0 - 7.3-11.9 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 8.0-11.1 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 8.4-10.8 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 8.7-14.8 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 8.9-14.8 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 9.0-12.3 QD1 LEU 93 - HG LEU 362 far 0 68 0 - 9.2-14.0 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.78 A increased from 3.55 A): 1 out of 10 assignments used, quality = 0.96: HA PRO 112 + QD2 LEU 62 OK 96 96 100 100 2.9-3.9 2.3/2265=73, 2.3/8210=72...(25) HA GLN 59 - QD2 LEU 62 far 12 96 13 - 3.3-5.1 HA PHE 92 - QD2 LEU 62 far 4 71 5 - 4.0-5.6 HA GLN 59 - QD2 LEU 362 far 2 96 3 - 4.1-6.0 HA PRO 112 - QD2 LEU 362 far 0 96 0 - 5.9-7.1 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 6.9-7.7 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 7.6-8.6 HA PHE 92 - QD2 LEU 362 far 0 71 0 - 7.7-8.8 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 8.0-10.3 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 8.9-10.4 Violated in 1 structures by 0.01 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 3 out of 13 assignments used, quality = 1.00: HA GLN 59 + QD1 LEU 62 OK 93 96 100 97 1.6-3.0 2196=34, 2215/4.8=27...(28) HA GLN 59 + QD1 LEU 362 OK 82 96 90 95 2.2-7.4 2196=32, 2.5/8303=20...(28) HA PRO 112 + QD1 LEU 62 OK 81 96 85 100 3.2-4.8 2289/2.1=62, 2.3/3791=43...(21) HA PHE 92 - QD1 LEU 62 far 5 71 8 - 4.0-6.3 HA PRO 112 - QD1 LEU 362 far 2 96 3 - 4.1-7.7 HA PHE 92 - QD1 LEU 362 far 0 71 0 - 6.1-7.5 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 6.8-11.4 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 7.3-8.4 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 8.0-10.1 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 9.4-11.2 QA GLY 121 - QD1 LEU 362 far 0 98 0 - 9.7-14.7 HA GLN 71 - QD1 LEU 362 far 0 97 0 - 9.8-16.8 HA GLN 91 - QD1 LEU 362 far 0 100 0 - 10.0-11.4 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): 4 out of 9 assignments used, quality = 1.00: HA GLN 59 + HG LEU 62 OK 95 96 100 100 2.5-4.9 2215/884=72, 2196/2.1=44...(18) HA GLN 59 + HG LEU 362 OK 86 96 93 97 3.6-9.6 2196/2.1=41, 2195/2.1=33...(18) HA PRO 112 + HG LEU 62 OK 48 96 50 100 2.8-6.1 2289/2.1=93, 3745/2.1=78...(18) HA PHE 92 + HG LEU 62 OK 31 71 45 99 4.3-7.4 ~3238=42, 3228/2.1=42...(13) HA PRO 112 - HG LEU 362 far 0 96 0 - 5.4-10.5 HB3 SER 111 - HG LEU 62 far 0 68 0 - 7.2-10.4 HA PHE 92 - HG LEU 362 far 0 71 0 - 7.7-10.8 HB3 SER 111 - HG LEU 362 far 0 68 0 - 8.2-14.3 HA GLN 91 - HG LEU 62 far 0 100 0 - 8.6-11.9 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 6 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.4-3.6 3.6=100 H ALA 63 - HA LEU 362 far 0 92 0 - 5.4-9.9 H ALA 117 - HA LEU 362 far 0 89 0 - 5.7-13.1 H GLU 90 - HA LEU 62 far 0 100 0 - 7.3-9.0 H ALA 117 - HA LEU 62 far 0 89 0 - 8.4-11.0 H HIS 51 - HA LEU 62 far 0 87 0 - 9.7-11.7 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 5 assignments used, quality = 0.93: H LEU 65 + HA LEU 62 OK 84 85 100 100 3.4-4.2 203=78, 2400/2368=54...(10) H ARG 66 + HA LEU 62 OK 58 63 100 92 3.3-4.3 4.6/203=40, 948/147=26...(13) HE ARG 44 - HA LEU 45 far 0 71 0 - 5.4-7.4 H ARG 66 - HA LEU 362 far 0 63 0 - 8.5-12.3 H LEU 65 - HA LEU 362 far 0 85 0 - 9.5-12.8 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 6 assignments used, quality = 0.92: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.6-2.7 3.0=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.8-2.9 3.0=100 H GLN 64 - HA LEU 62 far 0 97 0 - 4.5-5.6 H LEU 93 - HA LEU 62 far 0 100 0 - 5.5-7.8 H GLN 64 - HA LEU 362 far 0 97 0 - 6.7-12.7 H LEU 62 - HA LEU 362 far 0 85 0 - 6.8-9.0 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 8 assignments used, quality = 0.98: H ALA 116 + HB2 LEU 362 OK 87 97 90 100 3.7-12.0 2297/1.8=82, ~8139=74...(11) H GLN 59 + HB2 LEU 62 OK 60 68 90 98 4.7-6.2 3.0/2198=53, ~1873=38...(13) H GLN 59 + HB2 LEU 362 OK 52 68 80 95 4.9-10.3 838=32, 3.0/2198=27...(13) H ALA 116 - HB2 LEU 62 far 5 97 5 - 4.7-8.8 H LEU 68 - HB2 LEU 362 far 0 100 0 - 7.2-15.2 H LEU 89 - HB2 LEU 62 far 0 99 0 - 8.1-9.8 H LEU 68 - HB2 LEU 62 far 0 100 0 - 8.9-10.2 H LEU 89 - HB2 LEU 362 far 0 99 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 6 assignments used, quality = 0.80: H ALA 63 + HB3 LEU 62 OK 80 81 100 100 1.9-4.3 4.6=80, 899/1.8=76...(8) H ALA 63 - HB3 LEU 362 far 4 81 5 - 4.1-9.4 H ALA 117 - HB3 LEU 362 far 2 97 3 - 4.1-14.5 H ALA 117 - HB3 LEU 62 far 0 97 0 - 6.3-10.8 H GLY 94 - HB3 LEU 62 far 0 68 0 - 7.9-11.2 H GLU 90 - HB3 LEU 62 far 0 100 0 - 8.1-11.5 Violated in 1 structures by 0.00 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 5.50 A increased from 4.50 A): 1 out of 8 assignments used, quality = 0.86: H ALA 116 + HB3 LEU 362 OK 86 97 90 98 3.7-13.0 3.0/8139=72, 2295/1.8=36...(11) H GLN 59 - HB3 LEU 62 poor 14 68 20 - 4.6-7.6 H GLN 59 - HB3 LEU 362 poor 14 68 20 - 4.7-11.4 H ALA 116 - HB3 LEU 62 far 5 97 5 - 4.0-9.2 H LEU 89 - HB3 LEU 62 far 0 99 0 - 6.4-9.5 H LEU 68 - HB3 LEU 362 far 0 100 0 - 8.1-15.1 H LEU 68 - HB3 LEU 62 far 0 100 0 - 8.5-10.1 H LEU 89 - HB3 LEU 362 far 0 99 0 - 9.4-13.5 Violated in 3 structures by 0.47 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 3 out of 5 assignments used, quality = 0.99: QD PHE 92 + HG LEU 62 OK 97 97 100 100 1.6-4.5 147/2.1=96, ~2309=68...(22) HE22 GLN 59 + HG LEU 362 OK 61 93 68 96 1.7-12.7 866/4.2=59, ~853=50...(7) QD PHE 92 + HG LEU 362 OK 46 97 50 95 3.9-9.5 ~8216=73, ~8307=32...(11) HE22 GLN 59 - HG LEU 62 far 12 93 13 - 4.2-8.1 H LEU 96 - HG LEU 62 far 0 99 0 - 8.2-11.2 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): 1 out of 6 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 4.1-5.1 2311/2.1=88, 2296/3.0=83...(9) H ALA 63 - HG LEU 362 far 4 81 5 - 3.9-7.5 H ALA 117 - HG LEU 362 far 0 97 0 - 6.1-13.8 H ALA 117 - HG LEU 62 far 0 97 0 - 6.7-8.9 H GLY 94 - HG LEU 62 far 0 68 0 - 7.7-11.3 H GLU 90 - HG LEU 62 far 0 100 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.72 A increased from 3.77 A): 1 out of 6 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 2.1-4.7 884=85, 2313/2.1=80...(20) H LEU 62 - HG LEU 362 far 11 85 13 - 4.9-8.8 H GLN 64 - HG LEU 362 far 0 97 0 - 6.0-10.2 H LEU 93 - HG LEU 62 far 0 100 0 - 6.3-9.7 H GLN 64 - HG LEU 62 far 0 97 0 - 6.3-7.6 H LEU 93 - HG LEU 362 far 0 100 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 5 out of 10 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 1.7-4.5 147/2.1=88, ~2309=51...(26) QD PHE 92 + QD1 LEU 362 OK 92 100 95 96 3.0-6.5 ~8216=56, 147/2260=38...(16) HE22 GLN 59 + QD1 LEU 362 OK 88 100 90 98 1.8-10.5 866/3.8=51, 857=39...(14) HE22 GLN 59 + QD1 LEU 62 OK 86 100 90 95 2.6-5.3 857=41, 856/8301=37...(15) HZ PHE 92 + QD1 LEU 62 OK 68 73 98 95 3.3-5.0 ~2309=51, ~166=49...(10) HZ PHE 92 - QD1 LEU 362 far 13 73 18 - 4.4-8.7 H LEU 96 - QD1 LEU 62 far 0 85 0 - 6.7-8.6 H LEU 96 - QD1 LEU 362 far 0 85 0 - 8.0-10.0 H PHE 50 - QD1 LEU 62 far 0 81 0 - 9.2-12.1 H PHE 50 - QD1 LEU 362 far 0 81 0 - 10.0-12.3 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 4 assignments used, quality = 0.96: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 1.6-4.1 2309/2.1=88, ~147=68...(24) QE PHE 92 + QD1 LEU 362 OK 76 83 95 97 2.6-7.0 ~8215=73, 2309/2260=39...(16) QD PHE 50 - QD1 LEU 62 far 0 100 0 - 5.8-8.6 QD PHE 50 - QD1 LEU 362 far 0 100 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.87 A increased from 4.58 A): 3 out of 8 assignments used, quality = 0.90: H ALA 63 + QD1 LEU 62 OK 65 65 100 100 3.5-4.9 2311/2.1=80, 2296/3.2=73...(11) H ALA 63 + QD1 LEU 362 OK 61 65 98 96 1.8-5.4 2311/2260=35, 3.6/146=32...(11) H ALA 117 + QD1 LEU 62 OK 24 100 25 97 5.2-6.4 1299=69, 533/978=64...(5) H ALA 117 - QD1 LEU 362 far 2 100 3 - 4.8-11.1 H GLY 94 - QD1 LEU 62 far 0 83 0 - 6.9-9.4 H GLU 90 - QD1 LEU 62 far 0 99 0 - 7.8-9.2 H GLY 94 - QD1 LEU 362 far 0 83 0 - 8.7-10.4 H GLU 90 - QD1 LEU 362 far 0 99 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.99: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.8-3.9 884/2.1=88, 883/3.2=72...(24) H LEU 62 + QD1 LEU 362 OK 88 95 95 98 3.5-6.1 889=41, 884/2272=33...(21) H GLN 64 - QD1 LEU 362 far 10 100 10 - 3.1-7.7 H LEU 93 - QD1 LEU 62 far 0 100 0 - 5.7-8.1 H GLN 64 - QD1 LEU 62 far 0 100 0 - 5.7-7.0 H LEU 93 - QD1 LEU 362 far 0 100 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.75 A increased from 4.22 A): 3 out of 8 assignments used, quality = 1.00: H ALA 116 + QD1 LEU 62 OK 97 97 100 100 3.6-5.1 978=93, 977/2.1=57...(18) H GLN 59 + QD1 LEU 62 OK 65 68 98 98 3.8-4.7 3.0/2196=40, 842=26...(25) H GLN 59 + QD1 LEU 362 OK 58 68 88 98 3.9-9.2 3.0/2196=38, 3.2/8303=27...(24) H ALA 116 - QD1 LEU 362 far 12 97 13 - 4.1-9.6 H LEU 68 - QD1 LEU 362 far 5 100 5 - 4.4-11.1 H LEU 89 - QD1 LEU 62 far 0 99 0 - 6.6-7.7 H LEU 89 - QD1 LEU 362 far 0 99 0 - 7.1-9.3 H LEU 68 - QD1 LEU 62 far 0 100 0 - 8.8-9.8 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): 0 out of 4 assignments used, quality = 0.00: H ARG 66 - QD1 LEU 362 poor 18 63 53 54 3.4-7.8 2767/2270=23...(4) H ARG 66 - QD1 LEU 62 poor 16 63 25 - 5.7-6.5 H LEU 65 - QD1 LEU 362 far 15 85 18 - 4.7-7.9 H LEU 65 - QD1 LEU 62 far 15 85 18 - 5.3-6.8 Violated in 0 structures by 0.00 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 5.15 A increased from 4.85 A): 1 out of 6 assignments used, quality = 0.87: H GLU 113 + QD1 LEU 62 OK 87 87 100 100 3.6-5.1 1274=87, 3.0/3837=66...(19) H GLU 113 - QD1 LEU 362 far 13 87 15 - 3.5-8.2 H VAL 88 - QD1 LEU 62 far 0 95 0 - 7.6-8.9 H VAL 88 - QD1 LEU 362 far 0 95 0 - 8.2-10.2 H GLY 110 - QD1 LEU 62 far 0 63 0 - 8.7-10.0 H GLY 110 - QD1 LEU 362 far 0 63 0 - 8.9-13.0 Violated in 1 structures by 0.01 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 1 out of 8 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 1.9-4.1 147=100, 2.2/2309=57...(28) HE22 GLN 59 - QD2 LEU 362 far 12 100 13 - 1.8-8.6 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 4.8-7.5 QD PHE 92 - QD2 LEU 362 far 0 100 0 - 4.9-6.4 HZ PHE 92 - QD2 LEU 62 far 0 73 0 - 4.9-6.3 HZ PHE 92 - QD2 LEU 362 far 0 73 0 - 6.7-7.7 H LEU 96 - QD2 LEU 62 far 0 85 0 - 7.5-9.2 H PHE 50 - QD2 LEU 62 far 0 81 0 - 9.2-10.7 Violated in 1 structures by 0.02 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 1 out of 4 assignments used, quality = 0.93: QE PHE 92 + QD2 LEU 62 OK 93 93 100 100 3.0-4.7 166=85, 2.2/147=82...(24) QE PHE 92 - QD2 LEU 362 far 2 93 3 - 4.8-6.4 QD PHE 50 - QD2 LEU 62 far 0 97 0 - 6.0-7.9 QD PHE 50 - QD2 LEU 362 far 0 97 0 - 8.2-10.3 Violated in 2 structures by 0.02 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 = 0.65: QE PHE 47 + QD2 LEU 62 OK 52 100 53 100 5.6-6.6 2762/8196=82...(8) H GLU 67 + QD2 LEU 62 OK 26 78 35 95 4.8-7.0 4.6/948=56, 4.0/8209=50...(9) H GLU 67 - QD2 LEU 362 far 4 78 5 - 5.0-10.2 QE PHE 47 - QD2 LEU 362 far 0 100 0 - 8.6-10.6 Violated in 11 structures by 0.08 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.64 A increased from 4.37 A): 1 out of 7 assignments used, quality = 0.81: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 2.3-4.7 904=76, 3.6/147=75...(12) H ALA 63 - QD2 LEU 362 far 8 81 10 - 3.5-6.4 H ALA 117 - QD2 LEU 362 far 0 97 0 - 5.8-9.5 H ALA 117 - QD2 LEU 62 far 0 97 0 - 6.4-7.6 H GLU 90 - QD2 LEU 62 far 0 100 0 - 6.8-7.6 H GLY 94 - QD2 LEU 62 far 0 68 0 - 6.9-8.5 H HIS 51 - QD2 LEU 62 far 0 73 0 - 9.4-11.7 Violated in 3 structures by 0.01 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.50 A increased from 5.15 A): 1 out of 5 assignments used, quality = 0.74: H ALA 115 + QD2 LEU 62 OK 74 81 93 99 5.4-6.5 3.1/1678=69, 1288/2.1=64...(7) H GLN 91 - QD2 LEU 62 far 0 99 0 - 6.4-7.2 H ALA 115 - QD2 LEU 362 far 0 81 0 - 6.9-9.1 H VAL 119 - QD2 LEU 62 far 0 76 0 - 8.1-9.6 H VAL 119 - QD2 LEU 362 far 0 76 0 - 9.0-11.8 Violated in 19 structures by 0.42 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 4.46 A increased from 3.76 A): 1 out of 6 assignments used, quality = 0.85: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 2.3-4.3 888=85, 884/2.1=82...(27) H GLN 64 - QD2 LEU 62 far 5 97 5 - 4.2-6.6 H GLN 64 - QD2 LEU 362 far 5 97 5 - 4.5-8.8 H LEU 62 - QD2 LEU 362 far 0 85 0 - 5.5-6.4 H LEU 93 - QD2 LEU 62 far 0 100 0 - 5.9-7.3 H LEU 93 - QD2 LEU 362 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 0 out of 8 assignments used, quality = 0.00: H ALA 116 - QD2 LEU 62 far 5 97 5 - 4.6-5.9 H LEU 89 - QD2 LEU 62 far 0 99 0 - 5.1-5.7 H GLN 59 - QD2 LEU 62 far 0 68 0 - 5.4-7.1 H GLN 59 - QD2 LEU 362 far 0 68 0 - 5.6-7.8 H ALA 116 - QD2 LEU 362 far 0 97 0 - 5.7-8.2 H LEU 68 - QD2 LEU 62 far 0 100 0 - 6.4-8.4 H LEU 68 - QD2 LEU 362 far 0 100 0 - 6.7-11.9 H LEU 89 - QD2 LEU 362 far 0 99 0 - 8.4-9.7 Violated in 18 structures by 0.09 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 4.3-5.5 938=94, 2400/2361=81...(8) H LEU 65 - QD2 LEU 362 far 2 95 3 - 6.0-8.9 Violated in 1 structures by 0.00 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.97: H GLU 113 + QD2 LEU 62 OK 96 96 100 100 3.2-4.5 3.6/2289=73, 1274/2.1=67...(20) H GLU 113 + QD2 LEU 362 OK 28 96 30 99 4.4-6.9 4.3/8266=58...(16) H VAL 88 - QD2 LEU 62 far 0 85 0 - 5.6-6.7 H GLY 110 - QD2 LEU 62 far 0 78 0 - 8.4-9.5 H VAL 88 - QD2 LEU 362 far 0 85 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 5.50 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.98: H PHE 92 + QD2 LEU 62 OK 98 98 100 100 4.7-5.8 1172=98, 1170/2261=86...(15) H PHE 92 - QD2 LEU 362 far 0 98 0 - 8.6-9.6 Violated in 5 structures by 0.03 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.9 2.9=100 H ALA 63 - HA ALA 363 far 5 100 5 - 3.5-13.3 H ALA 117 - HA ALA 363 far 5 65 8 - 3.8-9.0 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.98: H ARG 66 + HA ALA 63 OK 98 98 100 100 3.2-4.0 213=98, 208/3.6=49...(8) H ARG 66 - HA ALA 363 far 0 98 0 - 6.0-14.8 Violated in 0 structures by 0.00 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.5-3.6 3.6=100 H LEU 62 - HA ALA 363 far 0 95 0 - 5.0-11.4 H LEU 62 - HA ALA 63 far 0 95 0 - 5.3-5.8 H GLN 64 - HA ALA 363 far 0 78 0 - 5.9-15.9 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.85: HG2 GLN 64 + QB ALA 63 OK 80 85 98 97 2.8-4.3 2326=55, 2339/911=54...(9) HG2 GLN 64 + QB ALA 417 OK 22 48 90 51 1.6-8.8 3899/2.1=24...(6) HB3 ASP 120 - QB ALA 117 far 5 36 15 - 4.0-5.6 HB3 ASP 120 - QB ALA 363 far 3 68 5 - 4.4-8.4 HG2 GLN 64 - QB ALA 363 far 0 85 0 - 4.7-13.8 HB3 TRP 72 - QB ALA 417 far 0 49 0 - 9.5-12.4 Violated in 2 structures by 0.03 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 17 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.2-2.4 2.5=100 HB3 ASP 120 - HB2 GLU 360 poor 8 55 68 22 2.1-14.3 1485/3.0=14, ~1492=9 HG2 GLN 64 - HB2 GLU 360 far 3 56 5 - 2.7-14.9 HG2 GLN 64 - HB2 GLU 60 far 1 56 3 - 3.8-7.2 HG2 GLN 71 - QB GLU 67 far 0 53 0 - 4.4-5.7 HB3 ASP 120 - QB GLU 367 far 0 67 0 - 4.6-11.6 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 5.2-6.8 QB PRO 40 - QB GLN 71 far 0 83 0 - 5.6-7.0 HB3 ASP 120 - HB3 GLN 364 far 0 100 0 - 6.4-9.3 HA ARG 44 - QB GLN 71 far 0 87 0 - 6.7-7.8 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.1-9.4 HB3 ASP 120 - QB GLN 371 far 0 89 0 - 8.2-17.4 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 8.9-10.6 HA ARG 44 - QB GLU 67 far 0 64 0 - 9.4-10.5 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 9.5-14.3 HG2 GLN 64 - QB GLU 367 far 0 68 0 - 10.0-18.7 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 8 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 - 3.5-6.4 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.6-6.0 HB2 GLU 60 - HB2 GLN 364 far 0 85 0 - 4.9-17.7 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 5.2-9.4 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 8.9-10.4 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 9.4-11.3 HB2 LEU 118 - HB2 GLN 364 far 0 73 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 8 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 GLN 59 - HB2 GLN 364 far 2 63 3 - 3.2-10.1 HG2 GLN 59 - HB2 GLN 364 far 0 71 0 - 4.0-11.1 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 8.2-11.2 HG2 GLU 113 - HB2 GLN 364 far 0 96 0 - 8.5-11.4 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 9.4-12.7 HG2 GLN 59 - HB2 GLN 64 far 0 71 0 - 9.8-12.6 QB GLU 90 - HB2 GLN 64 far 0 99 0 - 9.9-12.4 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 4 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 - 5.0-9.0 HG2 GLN 64 - HG3 GLN 364 far 0 100 0 - 7.9-18.8 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.37 A increased from 4.11 A): 1 out of 5 assignments used, quality = 0.91: QB ALA 63 + HG2 GLN 64 OK 91 92 100 100 2.8-4.3 911/907=76, 2321=61...(8) QB ALA 63 - HG2 GLN 364 far 2 92 3 - 4.7-13.8 QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.9-9.5 HB2 LEU 96 - HG2 GLN 64 far 0 83 0 - 9.3-13.5 QG ARG 66 - HG2 GLN 364 far 0 65 0 - 9.3-16.4 Violated in 0 structures by 0.00 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 - HG2 GLN 64 far 0 89 0 - 9.9-10.9 Violated in 20 structures by 5.90 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 - 8.4-10.0 Violated in 20 structures by 4.57 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.87: HA ALA 61 + HG2 GLN 64 OK 87 87 100 100 1.8-3.2 2349/1.8=92, 2330/3.0=70...(7) HB THR 56 - HG2 GLN 364 far 0 99 0 - 6.6-17.0 HA ALA 61 - HG2 GLN 364 far 0 87 0 - 6.9-15.6 HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.91: HA ALA 61 + HB2 GLN 64 OK 91 95 98 99 2.3-4.5 2349/2334=68...(8) HB THR 56 - HB2 GLN 364 far 0 95 0 - 8.6-19.0 HA ALA 61 - HB2 GLN 364 far 0 95 0 - 9.3-17.4 HB THR 56 - HB2 GLN 64 far 0 95 0 - 9.9-12.4 Violated in 4 structures by 0.03 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 21 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLN 64 + QB GLU 67 OK 49 68 95 76 2.5-3.5 2454/2.5=33, 2453/2.5=33...(6) HA TYR 52 - HB2 GLU 60 poor 19 40 48 - 3.1-6.8 HA ALA 63 - QB GLU 67 far 1 49 3 - 3.5-4.4 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 4.7-6.7 HA TYR 52 - HB2 GLU 360 far 0 40 0 - 4.8-13.4 HA GLN 64 - HB2 GLU 360 far 0 56 0 - 5.7-18.1 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 5.9-6.6 HA ARG 74 - QB GLN 71 far 0 84 0 - 5.9-6.7 HD2 PRO 112 - QB GLU 367 far 0 61 0 - 6.5-10.5 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 6.8-9.9 HA ALA 63 - HB2 GLU 360 far 0 40 0 - 6.8-15.7 HA ALA 63 - QB GLU 367 far 0 49 0 - 7.0-17.1 HA PHE 50 - HB2 GLU 360 far 0 40 0 - 7.1-18.0 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 7.3-12.0 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.6-9.2 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 8.0-9.6 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.1-9.0 HA PHE 50 - QB GLU 67 far 0 49 0 - 9.0-11.2 HA ARG 74 - QB GLU 67 far 0 62 0 - 9.1-10.4 HA ALA 63 - HB3 GLN 364 far 0 83 0 - 9.2-18.6 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 4.78 A increased from 3.83 A): 3 out of 14 assignments used, quality = 0.98: HA ALA 61 + HB3 GLN 64 OK 92 95 98 100 2.9-5.1 2330/1.8=91...(7) HA ALA 61 + HB2 GLU 60 OK 46 49 95 100 4.0-5.5 2.1/1607=96, ~2252=51...(9) HB THR 56 + HB2 GLU 60 OK 44 49 90 100 4.1-5.9 ~1767=73, 2105/3.0=69...(13) HA ALA 61 - HB2 GLU 360 far 2 49 5 - 2.3-13.4 HB THR 56 - HB2 GLU 360 far 0 49 0 - 5.6-14.0 HA ALA 61 - QB GLU 67 far 0 60 0 - 6.9-8.0 HB2 SER 111 - QB GLU 367 far 0 66 0 - 6.9-8.9 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 7.9-10.1 HB THR 56 - HB3 GLN 364 far 0 95 0 - 8.6-19.5 HA ARG 123 - HB2 GLU 360 far 0 36 0 - 8.8-15.1 HA ALA 61 - QB GLU 367 far 0 60 0 - 9.2-17.1 HA ALA 61 - HB3 GLN 364 far 0 95 0 - 9.3-18.2 HA ALA 55 - HB2 GLU 360 far 0 34 0 - 9.5-13.0 HA LEU 122 - HB2 GLU 360 far 0 54 0 - 9.7-19.0 Violated in 0 structures by 0.00 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 5 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 4 83 5 - 2.0-9.0 HG3 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.9-18.8 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 8.1-10.6 HG2 GLU 113 - HG2 GLN 364 far 0 89 0 - 8.6-11.3 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 7 assignments used, quality = 1.00: HB2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=93, 1.8/2335=67...(15) HG2 PRO 58 - HG3 GLN 364 far 0 78 0 - 4.9-8.9 HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 5.5-8.4 HB VAL 119 - HG3 GLN 364 far 0 95 0 - 7.9-11.0 HG3 GLU 114 - HG3 GLN 364 far 0 95 0 - 8.4-12.8 QG GLU 125 - HG3 GLN 364 far 0 81 0 - 8.5-18.4 QG GLU 54 - HG3 GLN 364 far 0 85 0 - 9.7-16.2 Violated in 2 structures by 0.00 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.90 A increased from 2.73 A): 1 out of 8 assignments used, quality = 0.99: HB3 GLN 64 + HG3 GLN 64 OK 99 100 100 100 2.2-2.9 3.0=92, 1.8/2334=66...(16) HB2 GLU 60 - HG3 GLN 364 far 2 85 3 - 2.8-15.4 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 3.5-7.2 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.8-6.9 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 5.5-8.4 HB2 LEU 118 - HG3 GLN 364 far 0 73 0 - 7.7-13.6 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 7.8-10.7 QG GLU 53 - HG3 GLN 364 far 0 99 0 - 9.5-16.6 Violated in 0 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 3.4-3.7 3.4=100 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 6.0-8.9 H PHE 50 - HG2 GLN 64 far 0 85 0 - 6.3-9.0 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 7.9-11.7 HE22 GLN 64 - HG2 GLN 364 far 0 100 0 - 9.2-19.2 HE22 GLN 107 - HG2 GLN 364 far 0 73 0 - 9.6-15.7 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 2.1-2.8 3.4=100 HE21 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.8-18.0 H LEU 122 - HG2 GLN 364 far 0 96 0 - 8.6-12.8 H PHE 47 - HG2 GLN 64 far 0 99 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HG2 GLN 64 far 0 89 0 - 7.1-8.4 Violated in 20 structures by 3.07 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 6 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.3-2.9 907=100, 908/1.8=70...(19) H LEU 62 - HG2 GLN 64 far 0 95 0 - 4.6-5.5 H LEU 62 - HG2 GLN 364 far 0 95 0 - 5.6-12.5 H GLN 64 - HG2 GLN 364 far 0 100 0 - 7.5-16.8 H LEU 93 - HG2 GLN 64 far 0 100 0 - 8.5-11.3 HE1 HIS 51 - HG2 GLN 64 far 0 71 0 - 9.7-11.9 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 3.0-4.0 939=90, 2352/1.8=84...(10) H LEU 65 - HG2 GLN 364 far 0 100 0 - 9.7-17.1 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 7 assignments used, quality = 0.89: H TRP 72 + QB GLN 71 OK 89 91 100 98 3.2-3.5 4.0=70, 225/275=55...(7) QE PHE 47 - HB3 GLN 64 far 0 78 0 - 5.8-7.7 QE PHE 47 - QB GLU 67 far 0 46 0 - 6.8-8.0 H TRP 72 - QB GLU 67 far 0 68 0 - 7.3-8.0 QE PHE 47 - QB GLN 71 far 0 65 0 - 7.9-8.9 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 8.9-10.1 QE PHE 47 - HB2 GLU 360 far 0 37 0 - 9.8-16.6 Violated in 0 structures by 0.00 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HB2 GLN 64 far 0 78 0 - 5.3-7.7 Violated in 20 structures by 1.79 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.4-3.4 909=100, 2347/1.8=74...(14) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.3-7.4 H LEU 62 - HB2 GLN 364 far 0 95 0 - 7.9-14.1 H LEU 93 - HB2 GLN 64 far 0 100 0 - 8.5-11.6 H GLN 64 - HB2 GLN 364 far 0 100 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.2-4.2 931=97, 2348/1.8=72...(6) Violated in 2 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.6-2.9 2.9=100 HE1 HIS 51 - HA TYR 52 far 2 43 5 - 3.9-5.3 H LEU 62 - HA GLN 364 far 0 95 0 - 6.4-14.6 H LEU 62 - HA GLN 64 far 0 95 0 - 7.1-7.7 H LEU 62 - HA TYR 52 far 0 62 0 - 7.7-10.7 H GLN 64 - HA TYR 52 far 0 70 0 - 8.3-10.7 H GLN 64 - HA GLN 364 far 0 100 0 - 9.5-19.0 HE1 HIS 51 - HA TYR 352 far 0 43 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 2346 from c13no.peaks (8.63, 4.12, 59.24 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 65 - HA TYR 52 far 0 70 0 - 9.4-11.7 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 17 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 3.1-3.5 910=97, 909/1.8=83...(16) H GLN 64 - QB GLU 67 far 3 67 5 - 3.8-5.1 H GLN 64 - HB2 GLU 360 far 1 56 3 - 3.9-15.3 H GLN 64 - HB2 GLU 60 far 0 56 0 - 4.8-7.4 H LEU 62 - HB2 GLU 60 far 0 49 0 - 5.2-5.9 H LEU 62 - HB2 GLU 360 far 0 49 0 - 5.6-11.0 H LEU 62 - HB3 GLN 64 far 0 95 0 - 5.7-7.8 H LEU 62 - QB GLU 367 far 0 60 0 - 6.4-14.2 H LEU 45 - QB GLN 71 far 0 65 0 - 7.5-8.9 H LEU 62 - HB3 GLN 364 far 0 95 0 - 7.6-15.0 H LEU 62 - QB GLU 67 far 0 60 0 - 7.9-8.6 H LEU 93 - HB3 GLN 64 far 0 100 0 - 8.1-12.1 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 8.1-10.4 H LEU 93 - HB2 GLU 60 far 0 56 0 - 8.9-12.1 HE1 HIS 51 - HB2 GLU 360 far 0 33 0 - 9.0-17.6 H GLN 64 - QB GLU 367 far 0 67 0 - 9.3-18.0 H LEU 93 - HB2 GLU 360 far 0 56 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 4.27 A increased from 3.60 A): 1 out of 6 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 2.5-4.3 4.3=99, 931/1.8=91...(8) H LEU 65 - QB GLU 67 poor 13 67 20 - 4.4-5.3 H LEU 65 - HB2 GLU 360 far 0 56 0 - 5.9-15.6 H LEU 65 - HB2 GLU 60 far 0 56 0 - 6.7-9.4 H LEU 65 - QB GLN 71 far 0 90 0 - 9.5-10.4 HE ARG 44 - QB GLN 71 far 0 91 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.88: HA ALA 61 + HG3 GLN 64 OK 88 95 98 95 1.8-3.7 2329/1.8=55...(6) HA ALA 61 - HG3 GLN 364 far 0 95 0 - 6.6-16.0 HB THR 56 - HG3 GLN 364 far 0 95 0 - 7.4-17.4 HB THR 56 - HG3 GLN 64 far 0 95 0 - 8.2-10.7 Violated in 0 structures by 0.00 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 1.3-3.1 908=100, 907/1.8=77...(15) H LEU 62 - HG3 GLN 64 far 0 99 0 - 4.9-5.9 H LEU 62 - HG3 GLN 364 far 0 99 0 - 5.3-12.9 H GLN 64 - HG3 GLN 364 far 0 100 0 - 7.6-17.2 H LEU 93 - HG3 GLN 64 far 0 99 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: H LEU 65 + HG3 GLN 64 OK 97 100 98 100 3.3-4.2 931/3.0=73, 939/1.8=72...(6) H LEU 65 - HG3 GLN 364 far 0 100 0 - 9.7-17.3 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 3.5-3.7 3.4=100 HZ PHE 92 - HG3 GLN 364 far 0 90 0 - 5.3-8.8 H PHE 50 - HG3 GLN 64 far 0 85 0 - 6.1-8.9 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 8.5-11.7 HE22 GLN 107 - HG3 GLN 364 far 0 73 0 - 8.7-14.5 HE22 GLN 64 - HG3 GLN 364 far 0 100 0 - 8.9-20.1 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HG3 GLN 64 far 0 63 0 - 6.9-8.5 Violated in 20 structures by 3.48 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 8 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 95 99 98 99 3.8-4.9 3.0/943=71, 3845/2364=46...(14) HA LEU 62 + HB3 LEU 65 OK 92 97 95 100 2.4-5.0 2368/3.2=68, 203/933=56...(14) HA LEU 84 - HB3 LEU 65 far 0 60 0 - 5.8-7.0 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 6.0-9.8 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 6.4-7.7 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 8.4-10.6 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 9.0-10.9 HA LYS 80 - HB3 LEU 65 far 0 100 0 - 9.9-10.9 Violated in 1 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 9 assignments used, quality = 1.00: HA LEU 62 + HB2 LEU 65 OK 97 100 98 100 2.2-5.0 2368/3.2=78, 203/930=64...(15) HA ARG 66 + HB2 LEU 65 OK 88 89 100 99 3.9-5.0 ~943=57, 3845/3146=49...(15) HA LEU 84 - HB2 LEU 65 far 0 83 0 - 5.6-7.3 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 5.7-7.9 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 5.9-9.3 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 7.2-9.2 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 8.7-11.3 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 8.7-10.5 HA LYS 80 - HB2 LEU 65 far 0 99 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.0-3.2 3.2=100 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 5.7-6.5 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 5.9-7.2 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 9.1-10.2 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 10 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.0-2.8 3.2=100 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 4.8-8.9 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.9-6.5 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 8.0-10.4 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 8.3-9.8 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 8.7-9.4 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 8.8-9.8 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 9.0-10.3 HG LEU 118 - QD1 LEU 365 far 0 97 0 - 9.3-12.3 HB2 LEU 65 - QD1 LEU 365 far 0 100 0 - 9.9-13.0 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 4 assignments used, quality = 0.98: HB2 PHE 50 + QD2 LEU 65 OK 95 100 95 100 2.1-4.5 1.8/2370=76, 2.6/281=75...(12) HB2 PHE 47 + QD2 LEU 65 OK 69 89 80 97 3.3-4.9 2.7/2404=66, 3.0/2379=46...(8) QD ARG 46 - QD2 LEU 65 far 0 100 0 - 8.3-9.3 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 9.3-11.1 Violated in 2 structures by 0.02 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.76 A increased from 4.23 A): 2 out of 5 assignments used, quality = 0.87: HB3 PHE 92 + QD2 LEU 65 OK 76 76 100 100 3.4-4.7 3.0/3229=71, 4.0/1171=58...(16) HB2 PHE 92 + QD2 LEU 65 OK 45 63 73 100 4.0-5.7 3.0/3229=71, 429/1171=64...(15) HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 5.6-8.5 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.8-7.8 HD2 ARG 66 - QD2 LEU 365 far 0 92 0 - 8.9-15.1 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 2.3-3.5 2261=89, 2262/8282=56...(25) QD2 LEU 62 - QD1 LEU 365 far 0 99 0 - 5.2-6.6 QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 6.4-7.8 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 7 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 - 5.3-6.5 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 6.4-7.7 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.9-8.2 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 7.2-9.3 HG LEU 65 - QD1 LEU 365 far 0 99 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 65 poor 16 92 30 59 3.5-5.4 179/3.0=22, 173/3.0=19...(6) QD2 LEU 89 - HG LEU 65 far 0 89 0 - 5.3-9.0 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 8.2-9.2 QD1 LEU 65 - HG LEU 365 far 0 100 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 1 out of 6 assignments used, quality = 0.95: QG1 VAL 88 + HB3 LEU 65 OK 95 96 100 100 1.8-3.3 3146/1.8=85, 8282/3.2=62...(12) QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 6.4-8.5 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 6.6-10.6 QD2 LEU 118 - HB3 LEU 365 far 0 100 0 - 9.5-14.2 QG1 VAL 88 - HB3 LEU 365 far 0 96 0 - 9.5-11.4 Violated in 1 structures by 0.02 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.86: QG1 VAL 88 + HB2 LEU 65 OK 86 87 100 99 1.6-3.8 2364/1.8=75, 3146=68...(11) QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 6.6-10.5 QG1 VAL 88 - HB2 LEU 365 far 0 87 0 - 9.6-11.9 QD2 LEU 118 - HB2 LEU 365 far 0 97 0 - 9.8-13.7 QG2 ILE 100 - HB2 LEU 65 far 0 71 0 - 9.9-13.8 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 = 1.00: QD2 LEU 62 + HB2 LEU 65 OK 100 100 100 100 3.4-5.6 2261/3.2=95, 2367/1.8=89...(13) QD1 LEU 73 - HB2 LEU 65 poor 18 100 45 41 5.4-7.4 3115/173=32, 8279/2356=6 QD2 LEU 62 - HB2 LEU 365 far 0 100 0 - 6.5-9.6 HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 8.7-11.2 Violated in 1 structures by 0.01 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 3.2-5.2 2261/3.2=87...(12) QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 5.7-7.7 QD2 LEU 62 - HB3 LEU 365 far 0 98 0 - 6.9-9.0 HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 9.4-11.7 Violated in 2 structures by 0.04 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 1 out of 14 assignments used, quality = 0.98: HA LEU 62 + QD1 LEU 65 OK 98 99 100 100 1.4-2.2 2369/2.1=53, 147/2361=51...(22) HA ARG 66 - QD1 LEU 65 far 0 97 0 - 4.9-5.7 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 4.9-7.6 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 5.3-6.2 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 6.3-8.0 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 6.4-7.1 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 6.8-7.9 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 7.4-8.1 HA LEU 62 - QD1 LEU 365 far 0 99 0 - 7.7-9.2 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.2-9.6 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 8.7-10.4 HA ARG 66 - QD1 LEU 365 far 0 97 0 - 9.6-12.8 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 9.9-11.4 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.63 A increased from 4.11 A): 1 out of 10 assignments used, quality = 0.94: HA LEU 62 + QD2 LEU 65 OK 94 95 100 100 3.7-4.6 2368/2.1=89, 2380/2.1=61...(16) HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 5.4-7.0 HA ARG 66 - QD2 LEU 65 far 0 99 0 - 5.7-6.1 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 6.5-8.4 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 6.8-9.2 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 7.0-8.4 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 8.6-10.4 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 9.3-10.7 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 9.4-11.5 HA LEU 62 - QD2 LEU 365 far 0 95 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.3-3.4 2.6/281=73, 2011=70...(10) HB2 CYS 69 - QD2 LEU 65 far 2 96 3 - 4.4-6.0 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.3-3.2 3.2=100 HB3 LEU 62 - QD2 LEU 65 far 0 95 0 - 5.5-6.7 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 7.0-8.6 HB3 LEU 62 - QD2 LEU 365 far 0 95 0 - 7.7-9.9 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 9.5-11.3 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 6 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 - 4.7-6.3 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 5.4-6.7 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 7.3-9.3 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 8.1-9.5 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 7 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 3.5-4.6 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 6.0-7.8 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 7.3-8.0 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 8.0-9.0 QD1 LEU 65 - QD2 LEU 365 far 0 100 0 - 9.0-10.9 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 2 100 3 - 4.4-5.5 QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 6.1-7.8 QD2 LEU 62 - QD2 LEU 365 far 0 100 0 - 6.8-8.5 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 7.7-9.1 Violated in 20 structures by 0.95 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 5.34 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 62 + HG LEU 65 OK 96 98 98 100 4.5-5.7 2261/2.1=98, 2367/3.0=74...(10) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 6.9-9.0 QD2 LEU 62 - HG LEU 365 far 0 98 0 - 7.6-9.7 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 9.6-12.1 Violated in 4 structures by 0.03 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 6.8-9.7 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 6.2-9.9 QB ARG 70 - HG LEU 65 far 0 65 0 - 8.8-10.1 HB3 GLN 101 - HG LEU 65 far 0 100 0 - 8.8-13.3 QB ARG 46 - HG LEU 65 far 0 65 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 4.02 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 68 + HA LEU 65 OK 94 97 100 97 2.8-4.2 2485=95, 2511/2386=31...(4) Violated in 2 structures by 0.01 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.92: HA PHE 47 + QD2 LEU 65 OK 92 100 100 92 3.6-4.5 3.7/2404=69, 5.6/2405=42...(5) HA3 GLY 57 - QD2 LEU 365 far 0 99 0 - 8.4-11.3 HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 1 out of 8 assignments used, quality = 0.95: HA LEU 62 + HG LEU 65 OK 95 95 100 100 2.2-5.0 2368/2.1=97, 2369/2.1=89...(13) HA ARG 66 - HG LEU 65 far 7 99 8 - 5.7-6.6 HA GLU 113 - HG LEU 365 far 0 100 0 - 6.1-10.9 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 6.6-9.6 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 7.0-9.2 HD3 PRO 58 - HG LEU 365 far 0 81 0 - 8.1-11.7 HA GLU 113 - HG LEU 65 far 0 100 0 - 9.1-11.6 HA LEU 62 - HG LEU 365 far 0 95 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.6-3.5 315=97, 2405/3.2=80...(20) H GLU 67 + HB3 LEU 65 OK 86 93 93 99 4.5-5.5 954=73, 209/943=70...(10) HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 6.1-8.9 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 8.4-11.1 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.4-10.3 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 2.4-3.6 933=95, 930/1.8=77...(17) 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 4 assignments used, quality = 0.99: QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 1.5-3.5 315/1.8=93, 2405/3.2=75...(19) H GLU 67 + HB2 LEU 65 OK 88 99 90 99 4.5-5.7 954/1.8=76, 209/4.7=68...(9) HH2 TRP 72 - HB2 LEU 65 far 2 89 3 - 5.5-9.2 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 7.9-11.4 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 2.3-3.6 930=94, 933/1.8=75...(15) 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: QD PHE 92 - HA LEU 65 far 0 81 0 - 6.6-8.1 HE22 GLN 59 - HA LEU 365 far 0 71 0 - 6.6-8.5 H LEU 96 - HA LEU 65 far 0 100 0 - 9.6-11.8 Violated in 20 structures by 1.69 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.3-1.9 102=74, 2404/793=71...(12) Violated in 0 structures by 0.00 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 2.0-3.1 2.2/2386=75, 315/3.0=75...(10) H GLU 67 + HA LEU 65 OK 80 83 100 96 3.9-4.3 210/3.6=63, 952/4.9=46...(11) H TRP 72 - HA LEU 65 far 0 78 0 - 7.7-8.4 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 8.0-9.9 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 2 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.8-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.5-3.6 3.6=100 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 5 assignments used, quality = 0.69: H LEU 62 + HB2 LEU 65 OK 47 90 53 100 4.3-6.6 887/3.2=74, 3.7/8142=63...(14) H GLN 64 + HB2 LEU 65 OK 42 99 43 99 4.6-6.6 201/930=91, 208/4.7=65...(6) H LEU 93 - HB2 LEU 65 far 0 100 0 - 6.1-7.5 H GLN 64 - HB2 LEU 365 far 0 99 0 - 9.7-16.5 H LEU 45 - HB2 LEU 65 far 0 71 0 - 10.0-12.4 Violated in 8 structures by 0.07 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.50 A increased from 5.31 A): 2 out of 3 assignments used, quality = 0.99: H GLN 64 + HB3 LEU 65 OK 94 99 95 99 4.7-6.7 201/933=91, 208/943=74...(6) H LEU 62 + HB3 LEU 65 OK 84 90 93 100 4.5-7.3 887/3.2=74, 2313/2367=60...(12) H LEU 93 - HB3 LEU 65 far 5 100 5 - 6.0-7.7 Violated in 1 structures by 0.04 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 2.0-4.5 2405/2.1=98, 2397/2.1=96...(15) H GLU 67 + HG LEU 65 OK 48 83 63 92 5.1-6.7 954/3.0=57, 957/2.1=33...(8) HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 8.9-12.3 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): 3 out of 4 assignments used, quality = 0.98: H LEU 62 + HG LEU 65 OK 90 90 100 100 3.2-5.8 887/2.1=84, 3.7/8144=80...(12) H GLN 64 + HG LEU 65 OK 68 99 70 98 3.4-6.5 201/935=88, 2390/3.0=37...(6) H LEU 93 + HG LEU 65 OK 21 100 38 56 4.1-7.5 767/2.1=43, 2407/2.1=22 H LEU 62 - HG LEU 365 far 0 90 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 1.5-4.0 935=89, 2400/2.1=77...(16) Violated in 0 structures by 0.00 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 1 out of 7 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 1.5-1.9 3230=95, 2.9/1170=47...(21) HA PRO 112 - QD1 LEU 65 far 0 98 0 - 4.1-5.1 HA GLN 91 - QD1 LEU 65 far 0 85 0 - 4.4-5.3 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 8.4-9.7 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 8.7-9.4 QA GLY 121 - QD1 LEU 365 far 0 96 0 - 9.5-12.1 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 2 out of 5 assignments used, quality = 0.94: QD PHE 92 + QD1 LEU 65 OK 92 92 100 100 1.9-3.5 3.7/2394=47, 2.7/8286=41...(21) HE22 GLN 59 + QD1 LEU 365 OK 34 85 88 46 2.8-8.1 2402/2.1=19, 186/887=12...(7) H LEU 96 - QD1 LEU 65 far 0 100 0 - 5.0-6.6 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 6.8-9.3 QD PHE 92 - QD1 LEU 365 far 0 92 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 4.23 A increased from 3.76 A): 2 out of 5 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 3.2-4.4 284=100, 281/2.1=91...(14) QE PHE 92 + QD1 LEU 65 OK 39 76 53 99 4.0-5.0 2.2/8289=70...(12) QE PHE 92 - QD1 LEU 365 far 0 76 0 - 6.0-7.3 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 9.4-11.5 QD PHE 50 - QD1 LEU 365 far 0 100 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 3.3-4.2 2405/2.1=78, 317/2.1=61...(18) H GLU 67 - QD1 LEU 65 far 2 83 3 - 4.5-5.9 H GLU 67 - QD1 LEU 365 far 0 83 0 - 8.6-13.1 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 8.7-10.6 Violated in 2 structures by 0.03 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.96 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + QD1 LEU 65 OK 98 98 100 100 4.3-5.1 2404/2.1=97, 2.2/2397=92...(16) HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 8.9-12.2 Violated in 3 structures by 0.02 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 5 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 65 OK 99 100 100 99 4.1-4.5 3.6/2394=69, 421/1170=62...(11) H LEU 62 + QD1 LEU 65 OK 90 90 100 100 2.4-3.1 887=71, 3.0/2368=70...(22) H GLN 64 + QD1 LEU 65 OK 85 99 90 95 3.4-4.9 201/936=65, 180/906=43...(8) H GLN 64 - QD1 LEU 365 far 0 99 0 - 6.7-11.4 H LEU 62 - QD1 LEU 365 far 0 90 0 - 7.0-8.6 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 1.5-3.5 936=88, 2408/2.1=68...(15) H LEU 65 - QD1 LEU 365 far 0 89 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD1 LEU 65 OK 99 99 100 100 2.0-3.1 1170=98, 2.9/2394=75...(20) 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 5 assignments used, quality = 0.37: QD PHE 92 + QD2 LEU 65 OK 37 92 40 100 4.2-5.6 2395/2.1=61, 3.7/3229=48...(17) HE22 GLN 59 - QD2 LEU 365 poor 20 85 73 32 4.0-7.8 2395/2.1=23, 3239/3229=8 H LEU 96 - QD2 LEU 65 far 0 100 0 - 5.4-7.4 QD PHE 92 - QD2 LEU 365 far 0 92 0 - 8.8-9.9 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 8.8-11.8 Violated in 20 structures by 0.79 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.8-3.2 281=100, 2.6/2370=63...(15) QE PHE 92 - QD2 LEU 65 far 0 76 0 - 5.7-7.0 QE PHE 92 - QD2 LEU 365 far 0 76 0 - 7.1-8.6 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 1.9-3.4 303=71, 2.2/2405=65...(17) HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 2.1-3.4 319=75, 2.2/2404=70...(18) H GLU 67 - QD2 LEU 65 far 0 83 0 - 4.6-6.0 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 7.9-9.9 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.50 A increased from 5.39 A): 3 out of 6 assignments used, quality = 0.99: H ALA 63 + QD2 LEU 65 OK 94 95 100 99 4.1-5.8 906/2.1=84, 3.6/2369=77...(5) H HIS 51 + QD2 LEU 65 OK 81 90 90 100 5.1-6.4 4.7/281=78, 4.4/2370=77...(7) H GLU 90 + QD2 LEU 65 OK 27 99 33 84 5.5-7.4 403/1153=61, 406/1171=57 H ALA 117 - QD2 LEU 365 far 0 85 0 - 6.8-10.1 H ALA 63 - QD2 LEU 365 far 0 95 0 - 7.4-11.4 H THR 56 - QD2 LEU 365 far 0 71 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 3 out of 7 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 99 100 100 99 3.1-5.2 181/2408=81, 208/947=54...(8) H LEU 62 + QD2 LEU 65 OK 96 98 98 100 3.8-5.3 887/2.1=86, 3.0/2369=77...(18) H LEU 93 + QD2 LEU 65 OK 72 100 73 99 4.2-6.2 3.6/3229=72, 421/1171=70...(8) H LEU 62 - QD2 LEU 365 far 0 98 0 - 8.2-10.8 H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.3-9.0 H GLN 64 - QD2 LEU 365 far 0 100 0 - 8.9-13.6 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 1.5-3.4 937=88, 2400/2.1=74...(14) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 2.4-4.4 1171=99, 1170/2.1=98...(18) 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 6 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 LYS 80 - QG ARG 66 far 2 92 3 - 3.5-6.7 QB ARG 66 - QG ARG 366 far 0 100 0 - 4.0-10.7 HB3 PRO 109 - QG ARG 366 far 0 63 0 - 7.5-10.9 HB2 LYS 80 - QG ARG 366 far 0 92 0 - 7.9-14.4 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 7.9-9.9 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 4 assignments used, quality = 1.00: QG2 VAL 88 + QG ARG 66 OK 100 100 100 100 1.7-3.8 3144=98, 2425/2.1=77...(16) QG2 VAL 88 - QG ARG 366 far 0 100 0 - 6.3-9.7 QG1 VAL 119 - QG ARG 366 far 0 78 0 - 7.5-11.3 Violated in 0 structures by 0.00 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + QG ARG 66 OK 100 100 100 100 2.7-4.5 3147/2.1=90, 2.1/3144=90...(17) QG1 VAL 88 - QG ARG 366 far 0 100 0 - 5.4-8.4 QD2 LEU 86 - QG ARG 66 far 0 92 0 - 6.4-9.6 QD2 LEU 118 - QG ARG 366 far 0 97 0 - 6.7-10.1 QD1 LEU 118 - QG ARG 366 far 0 65 0 - 8.1-11.0 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 9.9-11.9 Violated in 1 structures by 0.02 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 3 out of 9 assignments used, quality = 0.98: QD1 LEU 87 + QG ARG 66 OK 82 96 98 88 4.1-5.7 2431/3.4=52, ~8226=37...(5) QD1 LEU 65 + QG ARG 66 OK 72 100 75 96 4.6-6.3 8282/2412=71, 946/942=43...(8) QD1 LEU 84 + QG ARG 66 OK 54 96 100 57 3.7-5.5 2431/3.4=32, ~8248=23 QD1 LEU 65 - QG ARG 366 far 0 100 0 - 7.0-10.7 QD2 LEU 89 - QG ARG 366 far 0 93 0 - 7.5-9.3 QD2 LEU 89 - QG ARG 66 far 0 93 0 - 7.8-9.7 QD1 LEU 84 - QG ARG 366 far 0 96 0 - 8.3-12.5 QD1 LEU 87 - QG ARG 366 far 0 96 0 - 8.6-11.7 Violated in 0 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 2.1-2.5 2.5=100 HD3 ARG 66 - QG ARG 366 far 5 100 5 - 2.6-13.9 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 6.6-8.5 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 8.1-11.4 HD2 ARG 78 - QG ARG 66 far 0 78 0 - 8.7-13.6 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 9.2-10.2 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 7 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 - 2.3-14.7 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 4.9-8.8 HA CYS 69 - QG ARG 66 far 0 73 0 - 7.0-7.9 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 7.7-9.7 HD2 ARG 78 - QG ARG 66 far 0 60 0 - 8.7-13.6 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 2 out of 12 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-3.5 3.4=100 HA GLU 113 + QG ARG 366 OK 30 100 63 48 2.2-5.9 185/2.1=20, 1289/2.5=15...(4) HA LEU 62 - QG ARG 66 far 4 78 5 - 4.7-6.4 HA LYS 80 - QG ARG 66 far 0 95 0 - 5.1-7.6 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 6.0-8.8 HA ARG 66 - QG ARG 366 far 0 100 0 - 6.3-13.3 HA GLU 113 - QG ARG 66 far 0 100 0 - 6.7-10.1 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 6.9-8.3 HA LEU 62 - QG ARG 366 far 0 78 0 - 7.0-11.4 HD3 PRO 58 - QG ARG 366 far 0 96 0 - 8.3-14.1 HA2 GLY 110 - QG ARG 366 far 0 90 0 - 8.9-11.8 HA LYS 80 - QG ARG 366 far 0 95 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.35 A increased from 5.04 A): 2 out of 8 assignments used, quality = 0.99: HA ALA 63 + QG ARG 66 OK 98 100 100 98 1.9-5.3 213/942=75, 2422/2.5=67...(4) HA GLU 85 + QG ARG 66 OK 40 73 78 70 4.3-7.2 3151/3144=43...(4) HA GLU 114 - QG ARG 366 far 10 97 10 - 4.3-8.1 HA GLN 64 - QG ARG 66 far 8 76 10 - 4.9-7.6 HA ALA 63 - QG ARG 366 far 5 100 5 - 4.8-13.2 HA GLU 85 - QG ARG 366 far 0 73 0 - 7.7-9.8 HA GLN 64 - QG ARG 366 far 0 76 0 - 9.1-16.9 HD2 PRO 58 - QG ARG 366 far 0 99 0 - 9.1-15.0 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 7 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-3.0 3.3=100 QB ARG 66 - HD3 ARG 366 far 2 100 3 - 3.5-13.2 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 4.4-9.8 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 6.1-10.4 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 7.7-12.5 HB3 PRO 109 - HD3 ARG 366 far 0 63 0 - 7.7-12.0 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 8.7-16.9 Violated in 0 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 12 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 - HD3 ARG 366 far 2 100 3 - 2.6-13.9 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 5.5-9.7 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 7.0-10.8 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 7.6-9.1 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 8.2-11.6 QG ARG 66 - HD2 ARG 78 far 0 71 0 - 8.7-13.6 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 9.0-14.0 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.1-12.5 QB ALA 95 - HD3 ARG 366 far 0 85 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 5.49 A increased from 4.88 A): 1 out of 11 assignments used, quality = 0.97: HA ALA 63 + HD3 ARG 66 OK 97 100 100 97 3.5-5.6 2422/1.8=78, 213/2439=62...(4) HA GLU 85 - HD3 ARG 66 poor 8 60 48 29 4.6-9.0 2418/2.5=22, 2422/1.8=8 HA GLU 114 - HD3 ARG 366 poor 6 92 30 21 4.6-9.3 4.9/1289=17, 2422/1.8=4 HA ALA 63 - HD3 ARG 366 far 5 100 5 - 4.2-16.0 HA GLN 64 - HD3 ARG 66 far 0 87 0 - 7.0-9.1 HA GLU 85 - HD3 ARG 366 far 0 60 0 - 7.4-11.6 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 7.8-8.7 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 8.3-13.9 HA GLN 64 - HD3 ARG 366 far 0 87 0 - 8.8-20.1 HA GLU 85 - HD2 ARG 78 far 0 35 0 - 9.4-11.9 HA GLU 114 - HD3 ARG 66 far 0 92 0 - 9.7-17.4 Violated in 1 structures by 0.00 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 5.12 A increased from 4.82 A): 1 out of 10 assignments used, quality = 0.94: HA ALA 63 + HD2 ARG 66 OK 94 100 100 94 3.1-5.4 2421/1.8=63, 213/2441=59...(4) HA GLU 85 - HD2 ARG 66 poor 9 60 35 44 4.3-9.6 3151/3150=25...(3) HA GLU 114 - HD2 ARG 366 lone 5 92 30 18 4.0-10.5 4.9/1290=14, 2421/1.8=4 HA ALA 63 - HD2 ARG 366 far 2 100 3 - 3.7-16.8 HA GLN 64 - HD2 ARG 66 far 0 87 0 - 5.8-8.3 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 7.8-8.7 HA GLN 64 - HD2 ARG 366 far 0 87 0 - 8.3-20.7 HA GLU 85 - HD2 ARG 366 far 0 60 0 - 8.3-12.5 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 9.0-13.9 HA GLU 85 - HD2 ARG 78 far 0 34 0 - 9.4-11.9 Violated in 2 structures by 0.03 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.9-3.2 3.3=100 QB ARG 66 - HD2 ARG 366 far 2 100 3 - 3.4-14.1 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 4.5-10.1 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 6.1-10.4 HB3 PRO 109 - HD2 ARG 366 far 0 63 0 - 7.4-12.4 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 7.9-11.9 HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 8.6-18.0 Violated in 0 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 12 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 - 2.3-14.7 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 4.7-9.8 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 7.0-10.8 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 7.6-9.1 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 8.1-11.4 QG ARG 66 - HD2 ARG 78 far 0 68 0 - 8.7-13.6 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 9.0-12.0 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 9.5-13.9 HG2 LYS 80 - HD2 ARG 366 far 0 60 0 - 9.9-20.2 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 4.00 A increased from 3.76 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 88 + QB ARG 66 OK 100 100 100 100 2.1-4.2 8234/2.5=85, 8230/2.1=77...(17) QG2 VAL 88 - QB ARG 366 far 0 100 0 - 7.1-9.8 QG1 VAL 119 - QB ARG 366 far 0 78 0 - 7.6-10.0 QG1 VAL 119 - QB ARG 66 far 0 78 0 - 9.3-11.7 Violated in 2 structures by 0.01 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + QB ARG 66 OK 100 100 100 100 2.0-4.2 3147=100, 2.1/2425=67...(21) QG1 VAL 88 - QB ARG 366 far 0 100 0 - 5.8-8.3 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 6.6-9.2 QD2 LEU 118 - QB ARG 366 far 0 97 0 - 6.9-9.6 QD1 LEU 118 - QB ARG 366 far 0 65 0 - 8.2-10.0 Violated in 2 structures by 0.02 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.96 A increased from 4.41 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + QB ARG 66 OK 100 100 100 100 3.8-4.9 8282/3147=76, 946/941=47...(14) QD1 LEU 87 + QB ARG 66 OK 86 96 98 92 4.2-5.3 2431/2.5=55, ~8226=39...(6) QD1 LEU 84 + QB ARG 66 OK 47 96 83 60 4.1-6.1 2431/2.5=34, ~8248=25 QD1 LEU 65 - QB ARG 366 far 0 100 0 - 6.6-9.8 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 6.7-9.6 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 7.9-8.6 QD1 LEU 87 - QB ARG 366 far 0 96 0 - 9.2-11.8 QD1 LEU 84 - QB ARG 366 far 0 96 0 - 9.5-13.0 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 5 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-3.0 3.3=100 HD3 ARG 66 - QB ARG 366 far 2 100 3 - 3.5-13.2 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 5.2-7.3 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 7.7-10.6 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 8.6-9.5 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 6 assignments used, quality = 1.00: QG2 VAL 88 + HA ARG 66 OK 100 100 100 100 1.6-3.0 8234=99, 2425/2.5=48...(18) QG2 VAL 88 - HA GLU 413 far 0 57 0 - 5.7-7.1 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.8-8.3 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 7.5-8.3 QG2 VAL 88 - HA ARG 366 far 0 100 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.33 A increased from 4.08 A): 1 out of 10 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 66 OK 100 100 100 100 2.3-4.5 2.1/8234=96, 3147/2.5=78...(21) QG1 VAL 88 - HA GLU 413 far 4 58 8 - 4.6-7.0 QG1 VAL 88 - HA GLU 113 far 0 58 0 - 5.5-6.2 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 6.2-8.3 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.5-7.1 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.0-7.9 QG1 VAL 88 - HA ARG 366 far 0 100 0 - 8.5-11.1 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 9.6-11.6 QD2 LEU 118 - HA ARG 366 far 0 97 0 - 9.7-12.1 Violated in 4 structures by 0.02 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 2 out of 13 assignments used, quality = 0.95: QD1 LEU 87 + HA ARG 66 OK 89 96 100 93 2.9-3.9 2.1/8226=38, 8273=38...(14) QD1 LEU 84 + HA ARG 66 OK 54 96 85 67 3.7-4.8 2.5/8248=29...(7) QD1 LEU 65 - HA ARG 66 far 0 100 0 - 4.9-5.7 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 4.9-7.6 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 6.2-6.8 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 6.3-8.0 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 7.8-10.1 QD1 LEU 87 - HA GLU 413 far 0 51 0 - 8.0-8.8 QD1 LEU 84 - HA GLU 413 far 0 51 0 - 8.0-9.9 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 9.5-10.5 QD2 LEU 89 - HA GLU 413 far 0 49 0 - 9.5-12.6 QD1 LEU 65 - HA ARG 366 far 0 100 0 - 9.6-12.8 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 5 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 2.3-4.6 4.8=100 QE PHE 47 - QG ARG 66 far 4 87 5 - 5.4-7.2 H GLU 67 - QG ARG 366 far 0 100 0 - 7.3-15.0 HH2 TRP 72 - QG ARG 66 far 0 97 0 - 8.2-10.6 HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 9.5-12.1 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 0 assignments used, quality = 0.00: Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 6 assignments used, quality = 0.91: H GLU 67 + HD3 ARG 66 OK 91 98 93 100 4.0-6.1 952/3.3=93, 2436/1.8=81...(11) QE PHE 47 - HD3 ARG 66 far 6 63 10 - 5.9-9.3 H GLU 67 - HD3 ARG 366 far 0 98 0 - 7.0-18.3 HH2 TRP 72 - HD3 ARG 66 far 0 100 0 - 9.4-13.7 QE PHE 47 - HD3 ARG 366 far 0 63 0 - 9.6-16.3 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 9.8-11.2 Violated in 13 structures by 0.23 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HD2 ARG 66 far 0 89 0 - 9.6-12.4 Violated in 20 structures by 6.30 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 6 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 3.0-5.5 952/3.3=95, 949=87...(13) QE PHE 47 - HD2 ARG 66 poor 19 76 25 - 5.4-9.1 H GLU 67 - HD2 ARG 366 far 0 100 0 - 6.5-19.0 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 8.5-9.7 HH2 TRP 72 - HD2 ARG 66 far 0 99 0 - 9.0-13.1 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 9.8-11.2 Violated in 3 structures by 0.02 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 2.6-3.5 952=98, 209/941=69...(15) QE PHE 47 - QB ARG 66 far 0 76 0 - 5.2-6.5 H GLU 67 - QB ARG 366 far 0 100 0 - 7.4-15.0 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 2 out of 6 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.4-3.5 3.5=100 QE PHE 47 + HA ARG 66 OK 35 76 50 93 4.3-5.7 316/8234=53...(9) H GLU 67 - HA GLU 413 far 4 57 8 - 3.9-7.2 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 7.3-9.0 QE PHE 47 - HA GLU 413 far 0 37 0 - 8.6-9.8 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 8.9-10.6 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 3.3-5.2 941/3.3=97, 942/2.5=94...(13) H ARG 66 - HD3 ARG 366 far 2 100 3 - 5.8-16.0 H GLU 81 - HD2 ARG 78 far 1 39 3 - 4.6-9.9 H GLU 81 - HD3 ARG 66 far 0 65 0 - 6.9-9.4 H GLU 81 - HD3 ARG 366 far 0 65 0 - 9.0-14.7 Violated in 1 structures by 0.00 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 - HD3 ARG 66 far 4 57 8 - 5.1-9.6 H VAL 88 - HD3 ARG 366 far 0 57 0 - 9.1-14.9 Violated in 20 structures by 2.77 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 2.8-4.8 941/3.3=90, 942/2.5=86...(14) H GLU 81 - HD2 ARG 78 far 1 46 3 - 4.6-9.9 H ARG 66 - HD2 ARG 366 far 0 97 0 - 5.9-16.7 H GLU 81 - HD2 ARG 66 far 0 78 0 - 7.4-9.3 H GLU 81 - HD2 ARG 366 far 0 78 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 2.5-4.0 942=96, 941/2.1=95...(15) H GLU 81 - QG ARG 66 far 0 78 0 - 5.4-7.9 H ARG 66 - QG ARG 366 far 0 97 0 - 6.6-13.2 H GLU 81 - QG ARG 366 far 0 78 0 - 8.4-12.9 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 6 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.8-2.9 3.0=100 H ARG 66 - HA GLU 413 far 0 53 0 - 4.5-5.8 H GLU 81 - HA ARG 66 far 0 78 0 - 7.9-8.6 H ARG 66 - HA GLU 113 far 0 53 0 - 8.9-10.9 H GLU 81 - HA GLU 413 far 0 38 0 - 9.4-12.3 H ARG 66 - HA ARG 366 far 0 97 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.48: H ALA 116 + HA GLU 113 OK 48 48 100 99 3.4-4.1 3.0/1623=68, 975=65...(15) H LEU 68 - HA ARG 66 far 5 99 5 - 4.5-5.2 H LEU 68 - HA GLU 413 far 0 55 0 - 5.2-9.4 H LEU 89 - HA ARG 66 far 0 95 0 - 5.2-7.4 H LEU 89 - HA GLU 113 far 0 50 0 - 8.5-9.2 H ALA 116 - HA ARG 366 far 0 92 0 - 8.9-10.4 H ALA 116 - HA GLU 413 far 0 48 0 - 9.3-14.2 H LEU 89 - HA GLU 413 far 0 50 0 - 9.4-11.8 Violated in 1 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 2.0-2.3 3.4=100 H GLU 81 - QB ARG 66 far 0 78 0 - 6.4-8.3 H ARG 66 - QB ARG 366 far 0 97 0 - 6.8-12.9 H GLU 81 - QB ARG 366 far 0 78 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 0 out of 1 assignment used, quality = 0.00: H VAL 88 - QB ARG 66 far 3 57 5 - 5.2-6.8 Violated in 20 structures by 1.32 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 58 - HG3 GLU 367 far 0 87 0 - 9.1-16.0 HG2 GLU 114 - HG3 GLU 367 far 0 92 0 - 9.2-11.2 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 8 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLN 59 - HG3 GLU 367 far 0 96 0 - 3.8-14.5 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 4.2-6.8 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 4.6-6.2 QB GLU 114 - HG3 GLU 367 far 0 99 0 - 6.4-8.2 HB2 PRO 112 - HG3 GLU 367 far 0 73 0 - 8.3-14.4 HB2 GLU 60 - HG3 GLU 367 far 0 100 0 - 9.6-22.0 HB2 LEU 118 - HG3 GLU 367 far 0 100 0 - 9.8-13.1 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 2.0-5.4 2457/1.8=82, 956/2468=61...(10) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 6.6-9.2 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 7.8-9.3 QG2 VAL 119 - HG3 GLU 367 far 0 99 0 - 8.4-12.2 Violated in 2 structures by 0.04 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.82 A increased from 4.54 A): 1 out of 4 assignments used, quality = 0.95: HG2 GLN 71 + HG3 GLU 67 OK 95 99 100 96 2.8-4.7 3.5/270=75, 3.5/268=68 HB3 ASP 120 - HG3 GLU 367 far 5 99 5 - 5.0-13.2 HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 6.1-7.8 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.95: HA GLN 64 + HG3 GLU 67 OK 95 100 100 95 2.8-4.5 2454/1.8=78, 2466/2.5=46...(5) HA ALA 63 - HG3 GLU 67 far 0 87 0 - 6.0-7.2 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 8.8-11.3 HD2 PRO 58 - HG3 GLU 367 far 0 63 0 - 9.2-17.3 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 9.5-11.5 HD2 PRO 112 - HG3 GLU 367 far 0 93 0 - 9.9-13.8 Violated in 2 structures by 0.02 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.96: HA GLN 64 + HG2 GLU 67 OK 96 100 100 96 1.9-2.9 2453/1.8=76, 2466/2.5=46...(5) HA ALA 63 - HG2 GLU 67 far 0 76 0 - 5.0-6.1 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 8.7-10.7 HA ALA 63 - HG2 GLU 367 far 0 76 0 - 9.0-20.0 HD2 PRO 112 - HG2 GLU 367 far 0 98 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 0 out of 4 assignments used, quality = 0.00: HB3 ASP 120 - HG2 GLU 367 far 5 99 5 - 4.7-11.9 HG2 GLN 71 - HG2 GLU 67 far 2 99 3 - 4.4-6.1 HG2 GLN 64 - HG2 GLU 67 far 0 93 0 - 4.9-6.6 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 8.7-11.2 Violated in 19 structures by 0.73 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 5.21 A increased from 4.63 A): 1 out of 6 assignments used, quality = 0.69: QB ALA 63 + HG2 GLU 67 OK 69 71 100 97 4.4-5.2 2459/1.8=75, 4.8/2454=59...(5) QG ARG 66 - HG2 GLU 67 far 7 89 8 - 5.2-7.7 QB ALA 63 - HG2 GLU 367 far 0 71 0 - 7.8-17.1 QG ARG 74 - HG2 GLU 67 far 0 96 0 - 9.5-11.6 QG ARG 66 - HG2 GLU 367 far 0 89 0 - 9.9-17.9 Violated in 2 structures by 0.01 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 2.3-5.2 2451/1.8=78, 2.1/2458=68...(9) HG LEU 65 - HG2 GLU 67 far 0 100 0 - 5.9-9.2 QG2 VAL 119 - HG2 GLU 367 far 0 99 0 - 7.7-11.2 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 7.8-9.8 Violated in 3 structures by 0.04 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 99 2.0-4.7 2.1/2457=86, ~2451=65...(6) Violated in 1 structures by 0.01 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.50 A increased from 5.00 A): 1 out of 5 assignments used, quality = 0.61: QB ALA 63 + HG3 GLU 67 OK 61 71 88 98 5.3-6.3 2456/1.8=88, 4.8/2453=64...(4) QG ARG 66 - HG3 GLU 67 far 9 89 10 - 5.5-7.9 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 8.5-10.6 QB ALA 63 - HG3 GLU 367 far 0 71 0 - 8.7-17.8 Violated in 17 structures by 0.39 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 17 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 66 76 100 88 2.2-2.8 3.0=64, 1765/2465=19...(12) HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 3.6-5.1 HG3 GLU 60 - HB2 GLU 360 far 0 76 0 - 3.9-12.7 HB2 PRO 58 - HB2 GLU 360 far 0 82 0 - 5.1-10.4 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 6.1-8.6 HG2 GLU 114 - QB GLU 367 far 0 92 0 - 6.3-8.0 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.4-8.0 HG3 GLU 60 - HB3 GLN 364 far 0 48 0 - 7.4-19.1 HB2 PRO 58 - QB GLU 367 far 0 87 0 - 7.6-13.2 HB2 PRO 58 - HB3 GLN 364 far 0 53 0 - 7.8-13.0 HG2 GLU 67 - HB2 GLU 360 far 0 98 0 - 8.4-20.7 HG3 GLU 60 - QB GLU 367 far 0 81 0 - 8.9-19.0 HG2 GLN 101 - HB2 GLU 60 far 0 98 0 - 9.3-12.6 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 9.4-11.3 HG2 GLU 67 - HB2 GLU 60 far 0 98 0 - 9.4-11.8 HB2 PRO 58 - HB3 GLN 64 far 0 53 0 - 10.0-13.9 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 21 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.3-2.5 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 lone 2 97 35 5 2.7-10.4 191/3.0=5 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 4.2-6.8 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.6-6.0 HG3 GLU 114 - QB GLU 367 far 0 96 0 - 4.8-7.4 HB2 GLN 64 - HB2 GLU 360 far 0 66 0 - 4.9-17.7 HG2 PRO 58 - HB3 GLN 364 far 0 68 0 - 5.1-11.0 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 5.2-9.4 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 5.3-12.2 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 5.8-9.2 HG2 PRO 58 - QB GLU 367 far 0 100 0 - 5.9-12.1 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 7.9-10.4 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 8.7-12.5 HB VAL 119 - QB GLU 367 far 0 96 0 - 9.2-13.3 HG2 PRO 97 - HB2 GLU 60 far 0 64 0 - 9.2-13.0 QG GLU 54 - HB2 GLU 360 far 0 96 0 - 9.4-11.6 HG3 GLU 114 - HB3 GLN 364 far 0 61 0 - 9.6-14.0 HG3 GLU 67 - HB2 GLU 360 far 0 97 0 - 9.6-22.0 HB2 LEU 89 - QB GLU 367 far 0 99 0 - 9.8-13.4 QG GLU 54 - HB3 GLN 364 far 0 66 0 - 9.8-18.3 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 4.31 A increased from 3.63 A): 3 out of 15 assignments used, quality = 0.80: QB ALA 63 + QB GLU 67 OK 62 71 100 88 3.0-4.3 2456/2.5=50, 2459/2.5=45...(6) QB ALA 63 + HB3 GLN 64 OK 32 41 83 96 4.7-5.0 3.7/910=59, 2326/3.0=58...(7) QG ARG 66 + QB GLU 67 OK 23 89 28 93 3.0-5.6 4.8/951=54, ~952=42...(6) QB ALA 63 - HB2 GLU 360 far 3 66 5 - 4.1-12.8 QB ALA 63 - HB2 GLU 60 far 3 66 5 - 4.7-6.4 QB ALA 63 - QB GLU 367 far 0 71 0 - 6.3-14.8 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 6.4-9.2 QB ALA 63 - HB3 GLN 364 far 0 41 0 - 6.9-15.4 QG ARG 66 - QB GLU 367 far 0 89 0 - 7.0-14.8 HG12 ILE 100 - HB2 GLU 360 far 0 97 0 - 7.8-11.6 HG12 ILE 100 - HB2 GLU 60 far 0 97 0 - 8.3-12.6 QG ARG 74 - QB GLU 67 far 0 96 0 - 8.7-10.1 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.8-12.5 QG ARG 66 - HB2 GLU 360 far 0 84 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.57 A increased from 4.06 A): 3 out of 15 assignments used, quality = 0.73: QD2 LEU 68 + HB3 GLN 64 OK 44 66 88 77 4.1-5.4 ~2497=40, 2.1/2464=39, ~2499=38 QD2 LEU 68 + QB GLU 67 OK 37 99 38 100 3.9-6.2 956/951=65, 2457/2.5=62...(11) HG LEU 65 + HB3 GLN 64 OK 23 68 53 64 3.0-7.0 935/4.3=57, 2392/4.0=16 QG2 VAL 119 - HB2 GLU 360 lone 2 95 88 3 2.6-9.2 1488/2322=1 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 5.9-9.8 HG LEU 65 - QB GLU 67 far 0 100 0 - 6.2-8.1 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 6.7-10.3 QG2 VAL 119 - QB GLU 367 far 0 99 0 - 6.9-10.2 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 7.4-8.1 QG2 VAL 119 - HB3 GLN 364 far 0 65 0 - 7.6-9.0 HG LEU 65 - HB2 GLU 360 far 0 98 0 - 7.8-14.8 QD2 LEU 68 - HB2 GLU 360 far 0 96 0 - 8.1-19.0 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 8.6-10.2 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 9.1-12.4 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 5 assignments used, quality = 0.90: QD1 LEU 68 + QB GLU 67 OK 70 100 73 97 3.3-6.0 971/4.0=57, 2458/2.5=45...(9) QD1 LEU 68 + HB3 GLN 64 OK 66 67 100 98 1.8-3.0 279/276=61, 2497/3.0=54...(8) QD1 LEU 68 - HB2 GLU 360 far 0 97 0 - 6.1-16.5 QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 6.8-10.1 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 16 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.7-3.6 1767/1.8=79, 2229/3.0=58...(14) QG2 THR 56 - HB2 GLU 360 far 5 90 5 - 4.3-10.4 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 5.1-8.6 HB3 LEU 62 - QB GLU 367 far 0 87 0 - 5.3-13.5 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 6.7-8.7 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 6.8-9.0 QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.8-9.3 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 7.0-9.4 QG2 THR 56 - HB3 GLN 364 far 0 60 0 - 7.8-14.9 HB3 LEU 62 - HB3 GLN 364 far 0 53 0 - 8.1-14.8 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.2-10.7 HB3 LEU 62 - HB2 GLU 360 far 0 82 0 - 8.2-12.1 HG3 GLN 91 - HB2 GLU 60 far 0 84 0 - 8.6-14.4 QG2 THR 56 - QB GLU 67 far 0 95 0 - 9.2-11.3 QG2 THR 56 - QB GLU 367 far 0 95 0 - 9.9-15.5 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 19 assignments used, quality = 0.91: HA GLN 64 + QB GLU 67 OK 73 100 95 77 2.5-3.5 2454/2.5=35, 2453/2.5=33...(5) HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.9 3.0=100 HA TYR 52 - HB2 GLU 60 lone 2 71 55 5 3.1-6.8 2071/265=5 HA ALA 63 - QB GLU 67 far 2 76 3 - 3.5-4.4 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 4.7-6.7 HA TYR 52 - HB2 GLU 360 far 0 71 0 - 4.8-13.4 HA GLN 64 - HB2 GLU 360 far 0 97 0 - 5.7-18.1 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 5.9-6.6 HD2 PRO 112 - QB GLU 367 far 0 98 0 - 6.5-10.5 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 6.8-9.9 HA ALA 63 - HB2 GLU 360 far 0 71 0 - 6.8-15.7 HA ALA 63 - QB GLU 367 far 0 76 0 - 7.0-17.1 HA PHE 50 - HB2 GLU 360 far 0 84 0 - 7.1-18.0 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 7.3-12.0 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.6-9.2 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 8.0-9.6 HA PHE 50 - QB GLU 67 far 0 89 0 - 9.0-11.2 HA ARG 74 - QB GLU 67 far 0 99 0 - 9.1-10.4 HA ALA 63 - HB3 GLN 364 far 0 44 0 - 9.2-18.6 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 2.9-4.2 268=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; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.0-4.3 951/2.5=89, 950/1.8=81...(9) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 6.8-8.4 Violated in 3 structures by 0.02 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.0-3.2 270=100, 1.7/268=78...(8) H LEU 118 - HG3 GLU 367 far 0 65 0 - 7.2-10.1 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 5.01 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 4.4-4.9 268/1.8=94, 1.7/2473=94...(7) Violated in 0 structures by 0.00 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 2.5-3.9 950=99, 951/2.5=87...(8) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.6-8.7 HH2 TRP 72 - HG2 GLU 67 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.31 A increased from 4.06 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 71 + HG2 GLU 67 OK 100 100 100 100 3.2-4.2 270/1.8=89, 1.7/2471=60...(7) 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 6 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.9-2.9 3.0=100 H GLU 67 - HA GLU 360 far 0 88 0 - 6.9-16.9 QE PHE 47 - HA GLU 67 far 0 65 0 - 7.3-8.4 H GLU 67 - HA GLU 60 far 0 88 0 - 8.7-9.7 QE PHE 47 - HA GLU 360 far 0 54 0 - 8.8-14.9 HH2 TRP 72 - HA GLU 67 far 0 100 0 - 10.0-11.7 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 1.8-3.1 973/2.5=97, 2477/1.8=80...(6) H ALA 116 - HG3 GLU 367 far 0 92 0 - 5.9-11.1 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 = 0.82: H LEU 68 + HG2 GLU 67 OK 82 83 100 99 1.8-3.5 973/2.5=79, 217/950=74...(5) H ALA 116 - HG2 GLU 367 far 2 65 3 - 4.5-10.4 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 1 assignment used, quality = 0.78: H LEU 65 + HG2 GLU 67 OK 78 90 98 89 4.2-6.0 3.6/2454=81, 934/2456=33 Violated in 6 structures by 0.05 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 7 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.4 951=100, 950/2.5=43...(8) H GLU 67 - HB3 GLN 64 far 0 67 0 - 5.2-5.7 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 5.8-7.7 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.8-8.0 H GLU 67 - HB2 GLU 360 far 0 97 0 - 8.4-18.4 H GLU 67 - HB2 GLU 60 far 0 97 0 - 9.4-11.7 QE PHE 47 - HB2 GLU 360 far 0 87 0 - 9.8-16.6 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 = 0.86: H GLN 71 + HA GLU 67 OK 86 89 100 97 4.4-4.9 220=76, 222/196=59...(5) H TYR 52 - HA GLU 60 far 0 49 0 - 7.5-9.9 H ARG 74 - HA GLU 67 far 0 71 0 - 7.7-8.5 H TYR 52 - HA GLU 360 far 0 49 0 - 8.0-12.1 Violated in 2 structures by 0.01 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 0 78 0 - 5.2-5.9 H ARG 74 - QB GLU 67 far 0 83 0 - 8.8-9.5 H GLN 71 - HB3 GLN 64 far 0 46 0 - 8.9-10.1 Violated in 20 structures by 1.32 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.84 A increased from 3.41 A): 1 out of 5 assignments used, quality = 0.68: HB2 PHE 47 + QD2 LEU 68 OK 68 68 100 100 1.9-3.9 1.8/2508=58, 3.0/2487=46...(13) QD ARG 46 - QD2 LEU 68 far 2 99 3 - 4.2-5.5 HB2 PHE 50 - QD2 LEU 68 far 2 96 3 - 4.0-7.6 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 7.3-9.0 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 7.9-10.1 Violated in 5 structures by 0.03 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.98: HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 100 1.8-3.4 2.7/2511=63, 3.0/2486=61...(12) HB2 PHE 50 + QD1 LEU 68 OK 22 100 23 98 3.2-5.1 2.6/279=79, 1.8/2009=55...(6) QD ARG 46 - QD1 LEU 68 far 0 98 0 - 5.1-6.8 HA LEU 73 - QD1 LEU 68 far 0 63 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 4.00 A increased from 3.77 A): 1 out of 5 assignments used, quality = 0.94: HA LEU 65 + QD1 LEU 68 OK 94 97 100 96 2.8-4.2 2378=94, 102/306=36...(4) HA GLN 59 - QD1 LEU 368 far 0 63 0 - 5.5-12.4 HA ALA 116 - QD1 LEU 368 far 0 100 0 - 7.3-10.7 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 9.2-11.0 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 9.5-10.6 Violated in 2 structures by 0.02 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 1.8-2.9 1975=86, 2487/2.1=48...(10) HA3 GLY 57 - QD1 LEU 368 far 0 100 0 - 6.7-14.4 Violated in 0 structures by 0.00 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.54 A increased from 4.27 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 47 + QD2 LEU 68 OK 100 100 100 100 1.9-4.6 1975/2.1=86, 3.0/2483=75...(9) HA3 GLY 57 - QD2 LEU 368 far 0 97 0 - 7.9-16.7 Violated in 2 structures by 0.01 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.87: HG2 GLN 71 + HA LEU 68 OK 87 99 100 88 1.9-3.7 271/2516=61, 2507/809=59 HA ARG 44 - HA LEU 68 far 0 85 0 - 6.1-7.8 HB3 ASP 120 - HA LEU 368 far 0 100 0 - 7.4-15.3 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 7.5-9.1 QB PRO 40 - HA LEU 68 far 0 78 0 - 8.4-10.1 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 2.1-3.1 3.2=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 5.1-7.0 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 1.9-3.0 3.2=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 - 9.2-15.3 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 2 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 - 9.3-11.6 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 - 5.6-8.7 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 6.3-10.4 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.6-3.0 3.0=100 QB ALA 117 - HA LEU 368 far 0 100 0 - 5.5-8.5 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 6.0-7.9 QB ALA 63 - HA LEU 68 far 0 65 0 - 7.2-8.3 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 8.0-10.4 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 5 assignments used, quality = 0.89: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 2.5-4.6 2.7/2511=88, 3.0/2486=86...(12) HB2 CYS 49 - QD1 LEU 68 far 2 60 3 - 5.5-8.1 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 7.3-9.7 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 7.5-9.1 HD3 ARG 66 - QD1 LEU 368 far 0 93 0 - 10.0-18.4 Violated in 1 structures by 0.00 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 1 out of 5 assignments used, quality = 0.84: HG2 GLN 64 + QD1 LEU 68 OK 84 99 88 97 3.6-5.4 1.8/2499=72, 907/2513=50...(6) HG2 GLN 71 - QD1 LEU 68 far 12 95 13 - 5.1-6.4 HA ARG 44 - QD1 LEU 68 far 12 93 13 - 5.1-7.1 HB3 ASP 120 - QD1 LEU 368 far 5 100 5 - 4.7-9.7 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 9.4-10.7 Violated in 5 structures by 0.15 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.7-5.2 2009=100, 2.6/279=96...(5) HB2 CYS 69 - QD1 LEU 68 far 9 95 10 - 4.3-6.1 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 8.7-10.5 Violated in 1 structures by 0.02 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 5.08 A increased from 4.78 A): 1 out of 4 assignments used, quality = 0.90: HG3 GLN 64 + QD1 LEU 68 OK 90 90 100 99 3.0-5.0 1.8/2497=87, 3.4/929=51...(6) HG2 GLN 59 - QD1 LEU 368 far 10 100 10 - 4.2-11.1 HB3 CYS 69 - QD1 LEU 68 far 2 97 3 - 5.4-7.3 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 8.4-10.0 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 3 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 2.0-3.0 3.2=100 HG3 PRO 58 - QD1 LEU 368 far 0 73 0 - 6.1-11.4 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 9.3-11.0 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 125 - QD1 LEU 368 far 0 85 0 - 7.4-19.7 QG PRO 126 - QD1 LEU 368 far 0 63 0 - 8.2-20.3 HB2 GLU 113 - QD1 LEU 368 far 0 76 0 - 8.5-10.6 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 9.3-11.6 QB GLU 54 - QD1 LEU 368 far 0 78 0 - 9.6-16.6 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 7 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-3.0 3.2=100 QB ALA 117 - QD1 LEU 368 far 0 100 0 - 4.5-5.9 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 4.9-6.5 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 6.8-9.4 QB ALA 63 - QD1 LEU 368 far 0 65 0 - 6.9-14.0 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.1-3.1 3.2=100 QB ALA 117 - QD2 LEU 368 far 0 100 0 - 4.5-7.3 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 5.4-8.3 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.81 A increased from 3.39 A): 1 out of 7 assignments used, quality = 0.84: QB ALA 43 + QD2 LEU 68 OK 84 87 100 97 2.6-3.7 1633=80, 2.1/1582=52...(7) QG ARG 48 - QD2 LEU 68 far 0 65 0 - 5.7-9.1 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 6.2-9.8 QG ARG 66 - QD2 LEU 68 far 0 100 0 - 6.8-8.7 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 6.8-9.8 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.3-8.7 Violated in 2 structures by 0.01 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 1 out of 8 assignments used, quality = 0.33: QB ARG 46 + QD2 LEU 68 OK 33 71 78 61 2.4-3.8 3.5/668=23, 1627/1633=23...(5) QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.3-6.7 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 6.1-7.7 HB3 GLU 125 - QD2 LEU 368 far 0 93 0 - 6.6-20.4 QB ARG 123 - QD2 LEU 368 far 0 73 0 - 7.5-14.1 HG LEU 118 - QD2 LEU 368 far 0 92 0 - 9.0-12.7 HG LEU 122 - QD2 LEU 368 far 0 92 0 - 9.8-14.9 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 9.8-11.6 Violated in 16 structures by 0.36 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 1.9-3.2 3.2=100 QB GLN 71 - QD2 LEU 68 poor 16 68 33 73 3.4-4.8 2.5/2507=34, 4.0/281=26...(6) HB3 GLN 64 - QD2 LEU 68 far 0 68 0 - 4.1-5.4 HG3 PRO 58 - QD2 LEU 368 far 0 60 0 - 6.4-13.6 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.2-11.7 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 = 0.95: HG2 GLN 71 + QD2 LEU 68 OK 95 100 98 97 3.1-4.7 2488/809=63, 3.5/281=57...(6) HA ARG 44 - QD2 LEU 68 poor 12 60 20 - 3.7-6.3 HB3 ASP 120 - QD2 LEU 368 far 2 92 3 - 4.8-12.1 HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 5.9-7.4 Violated in 4 structures by 0.08 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 6 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 1.9-4.2 1.8/2483=91, 3.0/2487=62...(16) HB2 CYS 49 - QD2 LEU 68 far 0 85 0 - 5.3-9.5 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 6.8-10.3 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 7.8-10.9 HE2 LYS 80 - QD2 LEU 68 far 0 85 0 - 9.8-15.0 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 9.9-11.0 Violated in 3 structures by 0.06 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 5.26 A increased from 4.43 A): 1 out of 6 assignments used, quality = 0.83: H PHE 50 + QD1 LEU 68 OK 83 83 100 100 4.1-5.5 778=81, 4.5/279=79...(5) HE22 GLN 59 - QD1 LEU 368 far 10 100 10 - 4.2-8.7 QD PHE 92 - QD1 LEU 68 far 0 100 0 - 7.1-9.4 HZ PHE 92 - QD1 LEU 368 far 0 76 0 - 7.4-11.6 H LEU 96 - QD1 LEU 68 far 0 83 0 - 8.6-11.3 QD PHE 92 - QD1 LEU 368 far 0 100 0 - 8.7-12.1 Violated in 3 structures by 0.03 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 4.12 A increased from 3.66 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 68 OK 100 100 100 100 3.3-4.2 279=100, 2.2/269=74...(7) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 7.6-9.8 Violated in 2 structures by 0.01 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.65: QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 2.0-3.8 306=51, 3.7/2486=50...(14) QE PHE 50 - QD1 LEU 68 far 10 83 13 - 4.4-5.4 Violated in 2 structures by 0.01 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.95 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.98: H PHE 47 + QD1 LEU 68 OK 98 99 100 100 3.0-4.9 3.0/2486=86, 4.5/2511=63...(6) HE21 GLN 64 - QD1 LEU 68 far 15 99 15 - 5.4-6.4 H LEU 122 - QD1 LEU 368 far 0 95 0 - 8.6-11.8 Violated in 1 structures by 0.01 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 5 assignments used, quality = 0.95: H GLN 64 + QD1 LEU 68 OK 95 97 100 98 4.2-5.7 907/2497=71...(6) H LEU 45 - QD1 LEU 68 far 0 99 0 - 6.5-8.0 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.2-8.4 H LEU 62 - QD1 LEU 368 far 0 100 0 - 7.7-14.5 H LEU 93 - QD1 LEU 68 far 0 92 0 - 8.9-10.4 Violated in 4 structures by 0.07 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 2.4-4.2 971=93, 2534/2.1=71...(13) H ALA 116 - QD1 LEU 368 far 0 81 0 - 7.7-10.2 H LEU 89 - QD1 LEU 68 far 0 85 0 - 8.6-10.2 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 3.9-4.8 2535/2.1=82, 987/3.2=74...(6) H GLU 60 - QD1 LEU 368 far 2 85 3 - 4.7-14.2 H GLU 60 - QD1 LEU 68 far 0 85 0 - 9.2-10.4 Violated in 3 structures by 0.02 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.84: H GLN 71 + HA LEU 68 OK 84 100 100 84 3.4-3.9 271/2488=57, 220/4.9=38...(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 2.7-2.8 2.9=100 H ALA 116 - HA LEU 368 far 0 92 0 - 8.4-13.5 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 - 9.0-19.5 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 2.1-3.9 301=99, 2523/1.8=82...(12) Violated in 1 structures by 0.01 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.50 A increased from 5.15 A): 2 out of 4 assignments used, quality = 0.92: QE PHE 47 + HB2 LEU 68 OK 83 97 85 100 4.3-5.9 2.2/301=98, 2524/1.8=88...(8) H GLU 67 + HB2 LEU 68 OK 55 60 100 92 4.1-5.9 217/3.8=53, 956/3.2=50...(6) H TRP 72 - HB2 LEU 68 lone 1 95 55 1 5.4-7.5 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 8.2-11.4 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 2.1-3.6 3.8=100 H ALA 116 - HB2 LEU 368 far 0 92 0 - 8.3-13.8 H LEU 89 - HB2 LEU 68 far 0 95 0 - 9.6-11.6 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 2.7-3.7 4.6=90, 2526/1.8=75...(8) H GLU 60 - HB2 LEU 368 far 0 99 0 - 6.7-18.5 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 1.9-3.2 301/1.8=93, 306/3.2=78...(10) 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 = 0.88: QE PHE 47 + HB3 LEU 68 OK 88 90 98 100 4.2-5.2 2.2/2523=84, ~301=74...(9) H TRP 72 - HB3 LEU 68 far 12 99 13 - 5.4-7.0 HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 7.8-10.5 Violated in 4 structures by 0.08 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 2.0-3.5 3.8=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.3-10.8 H ALA 116 - HB3 LEU 368 far 0 81 0 - 9.9-13.4 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 2 assignments used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.5-3.3 4.6=95, 987/1.8=93...(7) H GLU 60 - HB3 LEU 368 far 0 95 0 - 8.0-18.3 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): 1 out of 4 assignments used, quality = 0.54: H GLU 67 + HG LEU 68 OK 54 99 55 99 4.7-6.7 956/2.1=94, 217/2528=79...(6) QE PHE 47 - HG LEU 68 far 15 83 18 - 4.3-7.5 HH2 TRP 72 - HG LEU 68 far 2 96 3 - 6.0-11.1 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 7.9-12.3 Violated in 11 structures by 0.62 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.53 A increased from 4.03 A): 1 out of 3 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 2.5-4.6 2514/2.1=79, 2534/2.1=78...(11) H ALA 116 - HG LEU 368 far 0 66 0 - 8.6-13.6 H LEU 89 - HG LEU 68 far 0 71 0 - 9.9-12.9 Violated in 1 structures by 0.00 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.82: H GLY 39 + QG PRO 38 OK 82 85 100 96 1.9-2.9 640/2.0=67, 4.7=55...(8) H CYS 69 - HG LEU 68 far 15 97 15 - 2.7-5.3 H GLU 60 - HG LEU 368 far 0 83 0 - 7.1-18.6 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 5.11 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 3.2-5.1 306/2.1=98, 2.7/2483=91...(13) Violated in 1 structures by 0.01 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 0 out of 4 assignments used, quality = 0.00: H GLU 67 - QD2 LEU 68 poor 15 76 20 - 4.8-6.1 H TRP 72 - QD2 LEU 68 far 8 85 10 - 4.6-6.3 QE PHE 47 - QD2 LEU 68 far 5 100 5 - 4.8-6.8 HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 7.0-10.1 Violated in 18 structures by 0.29 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 5.50 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.89: H ARG 46 + QD2 LEU 68 OK 89 89 100 100 4.4-5.8 3.5/2505=97, 668=84...(7) H LEU 87 - QD2 LEU 68 far 0 98 0 - 8.8-10.8 Violated in 7 structures by 0.04 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 5.03 A increased from 4.73 A): 1 out of 6 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 2.9-4.9 4.0/2505=84, 3.0/2487=76...(10) HE21 GLN 59 - QD2 LEU 368 far 5 90 5 - 4.7-11.3 HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 7.4-8.7 H LEU 122 - QD2 LEU 368 far 0 97 0 - 8.7-13.9 H ALA 95 - QD2 LEU 68 far 0 83 0 - 8.7-11.8 H GLY 57 - QD2 LEU 368 far 0 87 0 - 9.4-18.4 Violated in 0 structures by 0.00 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 4.34 A increased from 3.86 A): 1 out of 3 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 2.9-4.3 2.9/809=87, 2514/2.1=74...(14) H ALA 116 - QD2 LEU 368 far 0 68 0 - 7.3-12.2 H LEU 89 - QD2 LEU 68 far 0 73 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.34: H CYS 69 + QD2 LEU 68 OK 34 83 43 97 3.4-4.9 3.6/809=63, 2515/2.1=49...(7) H LEU 65 - QD2 LEU 68 far 0 83 0 - 5.9-6.6 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 8.2-10.3 Violated in 19 structures by 0.64 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.71 A increased from 4.44 A): 2 out of 2 assignments used, quality = 0.90: HB2 TRP 72 + HA CYS 69 OK 80 81 100 99 3.8-5.0 1.8/2553=79, 122/123=64...(6) HB2 PHE 47 + HA CYS 69 OK 52 65 88 90 3.3-5.3 ~200=40, ~2547=35...(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 - 5.4-6.2 Violated in 20 structures by 1.40 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.99: H TRP 72 + HA CYS 69 OK 94 95 100 99 3.1-3.8 247=94, 228/2553=48...(6) QE PHE 47 + HA CYS 69 OK 90 97 93 99 4.2-4.9 91/3.0=57, 311/3.0=55...(12) HZ2 TRP 72 - HA CYS 69 far 0 99 0 - 5.1-6.4 H GLU 67 - HA CYS 69 far 0 60 0 - 6.1-6.6 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 3.0-3.9 315/247=61, 750/2553=48...(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 - 8.7-9.7 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 - 7.2-8.1 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 7 assignments used, quality = 0.97: HA ARG 66 + HB3 CYS 69 OK 97 99 100 98 4.4-5.2 2546/1.8=81, 8158/4.0=60...(7) HA LYS 80 - HB3 CYS 69 far 0 90 0 - 5.9-8.1 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 7.4-9.5 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 7.8-9.8 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 8.3-10.2 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 8.6-9.7 HA GLU 113 - HB3 CYS 369 far 0 99 0 - 9.7-11.8 Violated in 4 structures by 0.05 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.39 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 3.8-5.6 2547/1.8=88, 2.2/311=84...(9) Violated in 3 structures by 0.04 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 3.2-3.9 4.6=96, 2551/1.8=80...(7) H GLU 41 - HB3 CYS 69 far 0 99 0 - 9.8-11.1 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 3.5-3.6 986=99, 984/1.8=85...(7) Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 1 out of 7 assignments used, quality = 0.98: HA ARG 66 + HB2 CYS 69 OK 98 99 100 99 3.6-4.3 2541/1.8=79...(8) HA ARG 48 - HB2 CYS 69 far 0 63 0 - 6.8-8.1 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 7.2-8.5 HA LYS 80 - HB2 CYS 69 far 0 90 0 - 7.2-8.7 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 7.9-9.8 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 8.5-9.9 HA GLU 113 - HB2 CYS 369 far 0 99 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + HB2 CYS 69 OK 98 99 100 100 2.5-4.1 2.2/312=76, 2542/1.8=68...(9) Violated in 0 structures by 0.00 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 2 out of 4 assignments used, quality = 0.95: QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 3.5-5.0 311=82, 312/1.8=67...(10) HH2 TRP 72 + HB3 CYS 69 OK 55 96 90 64 3.4-5.7 ~213=42, 205/2560=22 HZ2 TRP 72 - HB3 CYS 69 far 12 81 15 - 4.6-6.5 H GLU 67 - HB3 CYS 69 far 0 100 0 - 6.2-6.7 Violated in 1 structures by 0.01 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 3 out of 4 assignments used, quality = 0.97: QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 2.2-3.4 312=74, 311/1.8=71...(10) H GLU 67 + HB2 CYS 69 OK 54 100 58 94 4.8-6.0 3.5/2546=56, 195/2551=48...(6) HH2 TRP 72 + HB2 CYS 69 OK 45 96 68 70 3.9-5.6 ~213=43, 2549/1.8=31 HZ2 TRP 72 - HB2 CYS 69 far 0 81 0 - 5.4-7.1 Violated in 0 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: H ARG 70 + HB2 CYS 69 OK 99 100 100 99 3.6-3.9 4.6=86, 2544/1.8=72...(8) H LEU 73 - HB2 CYS 69 far 2 63 3 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-2.9 984=96, 986/1.8=80...(8) Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: HB3 TRP 72 + HA CYS 69 OK 97 97 100 100 2.1-3.3 2637=85, 228/247=69...(7) Violated in 0 structures by 0.00 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.97: QG2 VAL 88 + HA CYS 69 OK 95 100 95 100 4.7-5.7 8235/3.0=93, 2561/3.0=86...(6) ?HB3 LEU 73 + HA CYS 69 OK 48 99 100 48 3.5-4.9 992/3.6=28, 2557/3.0=27 Violated in 0 structures by 0.00 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 5.05 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 3.5-4.9 8275/3.0=96, 991/3.6=86...(5) QG1 VAL 88 - HA CYS 69 far 0 68 0 - 6.3-7.9 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 = 0.96: QD1 LEU 87 + HA CYS 69 OK 77 81 100 95 2.8-3.9 216/213=57, 292/285=47...(8) QD1 LEU 84 + HA CYS 69 OK 67 81 98 86 4.2-5.2 8321/3.6=50, ~3005=39...(6) ?HB3 LEU 73 + HA CYS 69 OK 48 96 100 50 3.5-4.9 754/2539=18...(5) QD1 LEU 65 - HA CYS 69 far 0 99 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + HB3 CYS 69 OK 99 100 100 99 3.0-4.2 2561/1.8=78, 8235/4.0=56...(9) ?HB3 LEU 73 + HB3 CYS 69 OK 38 99 100 38 2.7-4.3 2554/3.0=23, 992/2544=19 Violated in 0 structures by 0.00 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.92: ?HB3 LEU 73 + HB3 CYS 69 OK 92 100 100 92 2.7-4.3 2555/3.0=75, 991/2544=63 Violated in 0 structures by 0.00 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + HB3 CYS 69 OK 89 100 100 90 2.3-4.0 8321/2544=45, ~3005=44...(6) QD1 LEU 87 + HB3 CYS 69 OK 88 100 100 88 1.9-2.6 2563/1.8=37...(8) ?HB3 LEU 73 + HB3 CYS 69 OK 31 95 100 33 2.7-4.3 2556/3.0=17, 990/2544=13 QD1 LEU 65 - HB3 CYS 69 far 0 97 0 - 6.4-7.8 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 8.3-11.7 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 88 + HB2 CYS 69 OK 97 100 100 98 2.5-3.6 8235/4.0=54, 2557/1.8=54...(8) ?HB3 LEU 73 - HB2 CYS 69 far 7 99 8 - 4.4-5.8 Violated in 0 structures by 0.00 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.91: ?HB3 LEU 73 + HB3 CYS 69 OK 91 100 100 92 2.7-4.3 2555/3.0=75, 991/2544=62 QG1 VAL 88 - HB3 CYS 69 far 0 68 0 - 5.3-6.7 Violated in 0 structures by 0.00 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 87 + HB2 CYS 69 OK 90 100 100 90 1.4-1.7 3117/3005=35...(9) QD1 LEU 84 + HB2 CYS 69 OK 89 100 98 92 3.4-5.0 8321/2551=47...(6) ?HB3 LEU 73 - HB2 CYS 69 poor 11 95 30 39 4.4-5.8 2556/3.0=17, 2560/1.8=14 QD1 LEU 65 - HB2 CYS 69 far 0 97 0 - 5.2-6.6 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 8.6-10.9 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 0 out of 3 assignments used, quality = 0.00: ?HB3 LEU 73 - HB2 CYS 69 poor 20 100 20 - 4.4-5.8 QG1 VAL 88 - HB2 CYS 69 far 7 68 10 - 4.2-5.9 QD1 LEU 93 - HB2 CYS 69 far 0 100 0 - 9.6-12.7 Violated in 20 structures by 0.43 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 3.6-4.0 5.1=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 5 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.6-2.8 3.0=100 QB ALA 117 - HD3 ARG 370 far 0 99 0 - 6.2-11.3 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 7.7-9.5 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 5.50 A increased from 4.58 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 84 + HD3 ARG 70 OK 97 100 98 100 4.0-6.0 2574/3.0=94, 2572/3.0=80...(9) ?HB3 LEU 73 - HD3 ARG 70 poor 17 95 23 78 5.9-7.7 1003/2605=36...(5) QD1 LEU 87 - HD3 ARG 70 far 0 100 0 - 7.9-8.5 Violated in 2 structures by 0.04 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.8-3.0 3.0=100 QD LYS 80 - HD3 ARG 70 far 5 100 5 - 2.1-7.4 QE MET 83 - HD3 ARG 70 far 0 63 0 - 5.5-7.0 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 6.2-8.2 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 1.9-2.1 3.3=100 QG PRO 75 - HD3 ARG 70 far 7 100 8 - 3.3-5.9 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 5.50 A increased from 4.45 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HD2 ARG 70 OK 100 100 100 100 4.3-6.0 2574/3.0=94, 2996/214=88...(10) ?HB3 LEU 73 + HD2 ARG 70 OK 47 95 70 71 5.5-7.2 1003/2606=36, 277/274=24...(5) QD1 LEU 87 - HD2 ARG 70 far 0 100 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.8-3.0 3.0=100 QB ALA 117 - HD2 ARG 370 far 0 97 0 - 7.4-12.7 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 8.9-10.4 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 4.87 A increased from 3.90 A): 1 out of 3 assignments used, quality = 0.85: QD1 LEU 84 + HG3 ARG 70 OK 85 89 95 100 3.5-5.5 2574/1.8=98, 2996/4.1=75...(10) QD1 LEU 87 - HG3 ARG 70 far 0 89 0 - 7.3-8.4 Violated in 2 structures by 0.06 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + QB ARG 70 OK 99 100 100 100 2.6-3.5 2996/2.5=79, 2574/2.5=68...(11) ?HB3 LEU 73 + QB ARG 70 OK 24 95 45 56 4.1-5.7 2570/3.3=18, 277/4.0=17...(6) QD1 LEU 87 - QB ARG 70 far 0 100 0 - 5.3-5.9 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 7.8-8.8 QD2 LEU 89 - QB ARG 370 far 0 99 0 - 9.8-12.1 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 3 assignments used, quality = 0.67: QD1 LEU 84 + HG2 ARG 70 OK 67 77 90 97 3.1-4.8 2996/1193=53...(10) ?HB3 LEU 73 - HG2 ARG 70 far 9 70 13 - 4.3-6.7 QD1 LEU 87 - HG2 ARG 70 far 0 77 0 - 7.1-8.1 Violated in 3 structures by 0.12 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 70 far 0 46 0 - 5.3-8.6 QB ALA 117 - HG2 ARG 370 far 0 78 0 - 7.7-12.4 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 8.6-10.2 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 8.9-9.6 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.6-3.3 3.3=100 QG PRO 75 - HD2 ARG 70 poor 19 100 23 84 2.4-5.0 2.2/2592=22, 2580/3.0=22...(11) QB GLU 76 - HD2 ARG 70 far 0 99 0 - 6.0-7.2 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 6 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-2.3 3.0=100 QD LYS 80 - HD2 ARG 70 far 5 100 5 - 2.0-7.0 QE MET 83 - HD2 ARG 70 far 0 63 0 - 4.8-6.1 QB LEU 84 - HD2 ARG 70 far 0 97 0 - 7.1-8.5 HG2 ARG 78 - HD2 ARG 70 far 0 76 0 - 9.3-13.3 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 3.3-3.8 5.1=100 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 6 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QD LYS 80 - HG3 ARG 70 poor 18 89 20 - 2.4-5.6 QE MET 83 - HG3 ARG 70 far 0 51 0 - 5.1-6.6 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 5.8-7.8 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 9.5-13.7 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 = 0.95: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.2 2.5=100 QG PRO 75 + HG3 ARG 70 OK 65 90 85 85 2.9-5.0 2.2/2682=42, 2.2/2678=32...(9) QB GLU 76 - HG3 ARG 70 far 0 89 0 - 7.6-8.5 HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 9.1-15.3 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 9.5-13.4 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 9.7-12.5 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 9 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 lone 4 100 23 17 2.6-6.2 2853/2573=11, 2878/2.5=5 QB LEU 84 - QB ARG 70 far 0 97 0 - 4.3-5.0 QE MET 83 - QB ARG 70 far 0 63 0 - 4.7-5.6 HG3 ARG 123 - HB2 GLU 353 far 0 85 0 - 5.1-13.0 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 8.8-12.2 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 9.3-15.8 HB2 LEU 62 - QB ARG 370 far 0 99 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.69 A increased from 4.17 A): 2 out of 6 assignments used, quality = 0.84: QG2 THR 56 + HB2 GLU 53 OK 77 77 100 100 3.7-5.3 2081/1.8=85, 2078/2.5=83...(12) ?HB3 LEU 73 + QB ARG 70 OK 32 88 95 38 4.1-5.7 1905/2.5=14, 998/995=9...(5) QG2 THR 56 - HB2 GLU 353 far 4 77 5 - 4.4-10.9 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 9.6-11.8 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 9.8-11.0 HB3 LEU 62 - QB ARG 370 far 0 89 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-2.1 3.3=100 HD3 PRO 75 + QB ARG 70 OK 89 97 93 99 3.2-4.3 2688/2.5=55, 1010=45...(14) QD ARG 74 - QB ARG 70 far 0 65 0 - 5.5-7.6 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 5 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.6-3.3 3.3=100 HD3 PRO 97 - HB2 GLU 53 far 2 85 3 - 3.8-9.1 QD ARG 124 - HB2 GLU 353 far 0 83 0 - 5.5-18.7 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.6-7.3 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 2 out of 3 assignments used, quality = 0.93: HD3 PRO 75 + HG2 ARG 70 OK 75 76 100 98 1.7-3.3 8315/2574=43...(12) HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.8-3.0 3.0=100 QD ARG 74 - HG2 ARG 70 far 0 54 0 - 4.7-7.0 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 2 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.2-2.3 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 3 assignments used, quality = 0.97: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.6-2.8 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 78 89 90 97 3.0-4.7 1.8/2682=47, 2678=40...(11) QD ARG 74 - HG3 ARG 70 far 0 65 0 - 5.9-8.5 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.8-3.0 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 8.0-9.0 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 3.4-3.8 4.1=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 3 assignments used, quality = 1.00: HD2 PRO 75 + HD3 ARG 70 OK 100 100 100 100 3.8-5.4 2682/3.0=73, 2592/1.8=50...(12) HA GLN 71 + HD3 ARG 70 OK 81 89 93 99 2.7-6.1 2.9/273=72, ~274=53...(7) HB3 SER 111 - HD3 ARG 370 far 0 100 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 5.18 A increased from 4.60 A): 1 out of 3 assignments used, quality = 0.94: HA GLU 67 + HD3 ARG 70 OK 94 100 100 95 4.6-5.1 2596/3.0=67, 196/2597=57...(4) HA GLU 76 - HD3 ARG 70 far 0 83 0 - 8.7-10.4 HA ALA 117 - HD3 ARG 370 far 0 63 0 - 9.0-15.8 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 3 assignments used, quality = 1.00: HD2 PRO 75 + HD2 ARG 70 OK 99 100 100 99 2.1-3.9 2682/3.0=65, 2687/214=52...(12) HA GLN 71 + HD2 ARG 70 OK 72 81 93 96 2.5-5.5 2.9/274=54, ~273=47...(7) HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 67 - HD2 ARG 70 far 0 100 0 - 6.0-6.6 HA GLU 76 - HD2 ARG 70 far 0 73 0 - 7.0-8.8 Violated in 20 structures by 1.82 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 3.7-4.7 2682=100, 1.8/2678=58...(12) HA GLN 71 - HG3 ARG 70 far 4 56 8 - 3.5-5.7 HB3 SER 111 - HG3 ARG 370 far 0 84 0 - 8.9-12.6 HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 9.7-13.1 Violated in 1 structures by 0.01 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 5.24 A increased from 4.93 A): 1 out of 3 assignments used, quality = 0.81: HA GLU 67 + HG3 ARG 70 OK 81 89 100 91 4.3-5.1 2591/3.0=69, 196/2603=59 HA GLU 76 - HG3 ARG 70 far 0 60 0 - 8.5-9.9 HA ALA 117 - HG3 ARG 370 far 0 60 0 - 9.7-15.8 Violated in 1 structures by 0.01 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 4.1-4.6 989/3.3=92, 2607/3.0=75...(14) H LEU 73 - HD3 ARG 70 poor 14 60 23 - 5.3-6.9 H ALA 115 - HD3 ARG 370 far 0 90 0 - 9.8-14.6 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 1 assignment used, quality = 0.00: H ARG 66 - HD3 ARG 70 far 0 68 0 - 8.7-9.7 Violated in 20 structures by 4.01 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 5.40 A increased from 4.80 A): 2 out of 2 assignments used, quality = 1.00: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 5.0-5.4 989/3.3=95, 2.9/214=92...(13) H LEU 73 + HD2 ARG 70 OK 58 76 90 85 4.8-6.3 4.6/2606=55, 319/214=54...(4) Violated in 0 structures by 0.00 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 0 out of 1 assignment used, quality = 0.00: H GLU 67 - HD2 ARG 70 far 0 100 0 - 8.6-9.0 Violated in 20 structures by 4.09 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 0 out of 2 assignments used, quality = 0.00: H GLU 67 - HD3 ARG 70 far 0 100 0 - 7.2-7.6 QE PHE 47 - HD3 ARG 70 far 0 90 0 - 9.7-10.6 Violated in 20 structures by 2.20 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.90: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 4.2-4.6 989/2.5=95, 2607/1.8=82...(12) H LEU 73 - HG3 ARG 70 far 0 49 0 - 5.8-6.9 H ALA 115 - HG3 ARG 370 far 0 77 0 - 9.9-14.3 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 1 assignment used, quality = 0.85: H ARG 74 + HG3 ARG 70 OK 85 87 98 100 4.9-5.7 3659/1.8=92, 2610/4.1=80...(9) Violated in 7 structures by 0.05 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.33 A increased from 5.01 A): 1 out of 1 assignment used, quality = 0.98: H ARG 74 + HD3 ARG 70 OK 98 99 100 100 4.6-5.6 3659/3.0=77, 2606/1.8=77...(9) Violated in 2 structures by 0.02 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD2 ARG 70 OK 100 100 100 100 3.8-4.5 3659/3.0=79, 314/214=78...(12) Violated in 0 structures by 0.00 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 4.3-4.5 989/2.5=93, 2.9/1193=78...(12) 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 1 assignment used, quality = 0.78: H ARG 74 + HG2 ARG 70 OK 78 78 100 100 3.3-4.1 314/1193=73, 2604/1.8=63...(9) 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 2.9=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 1 assignment used, quality = 1.00: H ARG 74 + HA ARG 70 OK 100 100 100 100 2.3-3.1 314=100, 290/319=43...(14) 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 2.2-2.4 2.5=100 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.2-6.4 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 4.4-5.7 QB GLU 114 - HG2 GLN 371 far 0 60 0 - 7.8-11.4 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.1-9.4 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 7 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.3-2.4 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.2-2.9 3.0=100 HG3 GLN 59 - HB3 GLN 364 far 4 90 5 - 1.6-11.1 HG3 GLN 59 - QB GLN 371 far 0 100 0 - 7.3-17.4 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 7.7-10.4 HG2 GLU 113 - HB3 GLN 364 far 0 83 0 - 9.4-11.6 HG2 GLU 113 - QB GLN 371 far 0 96 0 - 9.5-14.5 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 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 7.2-10.6 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 7.8-9.4 HB3 ASP 120 - HG3 GLN 371 far 0 99 0 - 8.9-18.6 HG2 GLN 64 - HG3 GLN 71 far 0 95 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 74 - HG2 GLN 71 far 0 63 0 - 5.2-6.9 QB ALA 63 - HG2 GLN 71 far 0 98 0 - 8.4-9.5 Violated in 20 structures by 1.27 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 2 63 3 - 4.7-6.6 QB ALA 63 - HG3 GLN 71 far 0 98 0 - 9.0-10.3 QG ARG 74 - QG GLN 82 far 0 62 0 - 9.5-12.0 Violated in 20 structures by 1.48 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 - 6.3-9.7 QG1 VAL 88 - QG GLN 82 far 0 88 0 - 8.0-9.6 QD2 LEU 118 - HG3 GLN 371 far 0 98 0 - 8.2-12.7 QG1 VAL 88 - HG3 GLN 71 far 0 89 0 - 9.7-11.4 Violated in 20 structures by 2.96 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 - 8.6-10.3 QD2 LEU 118 - HG2 GLN 371 far 0 93 0 - 8.6-12.7 Violated in 20 structures by 2.05 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 75 - QG GLN 82 far 0 99 0 - 5.6-7.7 Violated in 20 structures by 3.40 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 3.4-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 3.4-4.4 2341/2.5=88, 193/271=79...(4) QE PHE 47 - HG2 GLN 71 far 0 90 0 - 8.0-9.2 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 9.9-11.9 Violated in 1 structures by 0.01 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 2.1-2.7 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 6.9-8.9 H ALA 42 - HG2 GLN 71 far 0 100 0 - 9.5-11.3 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 1.7-2.0 271=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 3.5-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 5.02 A increased from 4.46 A): 1 out of 4 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 3.4-4.9 2341/2.5=94, 2622/1.8=88...(4) QE PHE 47 - HG3 GLN 71 far 0 90 0 - 8.0-10.4 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 9.2-12.7 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 10.0-12.7 Violated in 3 structures by 0.01 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 2.3-3.1 3.5=100 H GLN 82 + QG GLN 82 OK 59 65 100 91 2.3-3.7 4.3=64, 2.9/305=41...(5) H GLU 85 - QG GLN 82 far 0 100 0 - 5.2-6.0 H ALA 43 - HG3 GLN 71 far 0 87 0 - 7.4-9.8 H GLN 82 - QG GLN 382 far 0 65 0 - 7.9-14.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 10.0-12.2 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 1.7-2.8 272=87, 271/1.8=76...(7) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.1-6.6 H ARG 74 - QG GLN 82 far 0 65 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.6-2.9 3.4=100 H TYR 52 - HB3 GLN 64 far 0 67 0 - 7.8-9.9 H GLN 71 - HB3 GLN 64 far 0 87 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 3.3-3.4 3.6=100 H GLU 67 - HA GLN 71 far 0 60 0 - 8.7-9.3 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.83: H TRP 72 + QB GLN 71 OK 83 85 100 97 3.2-3.5 4.0=70, 193/275=51...(7) H GLU 67 - HB3 GLN 64 far 0 63 0 - 5.2-5.7 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 5.8-7.7 H GLU 67 - QB GLN 71 far 0 76 0 - 7.2-8.1 QE PHE 47 - QB GLN 71 far 0 100 0 - 7.9-8.9 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 43 + HB3 TRP 72 OK 99 100 100 100 1.7-2.6 1632/3.0=76, 2635/1.8=61...(12) ?HB3 LEU 73 - HB3 TRP 72 far 2 46 5 - 4.2-5.3 QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.1-5.8 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 6.8-10.1 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 7.7-10.1 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 8.8-10.4 HG2 LYS 80 - HB3 TRP 72 far 0 99 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 3 assignments used, quality = 0.90: ?HB3 LEU 73 + HB3 TRP 72 OK 73 98 100 74 4.2-5.3 754/750=56, 1003/993=35...(4) HG LEU 73 + HB3 TRP 72 OK 64 100 65 98 3.9-6.4 1936/750=76, 2636/1.8=76...(7) QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 1.6-1.8 2633/1.8=90, 1632/3.0=86...(10) ?HB3 LEU 73 - HB2 TRP 72 far 1 46 3 - 5.3-6.5 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 6.5-9.2 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 7.0-10.5 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.50 A increased from 5.34 A): 1 out of 2 assignments used, quality = 0.57: HG LEU 73 + HB2 TRP 72 OK 57 99 60 97 4.9-7.6 1936/2646=73...(8) ?HB3 LEU 73 - HB2 TRP 72 far 7 97 8 - 5.3-6.5 Violated in 14 structures by 0.77 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 2.1-3.3 2553=94, 2638/1.8=76...(7) Violated in 0 structures by 0.00 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 99 3.8-5.0 2637/1.8=82, 123/122=70...(6) Violated in 1 structures by 0.01 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 3.8-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.2-2.6 228=99, 229/1.8=82...(11) QE PHE 47 - HB3 TRP 72 far 0 89 0 - 6.0-7.0 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.1-6.1 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 2.6-3.5 750=99, 2646/1.8=74...(8) H CYS 49 - HB3 TRP 72 far 0 63 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.97: H ARG 74 + HB3 TRP 72 OK 94 95 100 100 4.7-5.7 289/750=82, 993=82...(6) H GLN 71 + HB3 TRP 72 OK 51 60 100 85 4.2-4.6 4.5/228=75, ~2925=39, 277/2634=2 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 = 0.60: H ARG 44 + HB3 TRP 72 OK 60 63 100 96 3.4-4.3 3.7/2633=82, 647/3.9=45...(7) H ARG 48 - HB3 TRP 72 far 0 63 0 - 6.8-7.9 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 2.9-3.2 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 3.4-3.7 229=99, 228/1.8=88...(8) HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.3-6.4 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.5-7.9 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 3.9-4.4 750/1.8=89, 4.6=84...(7) H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.2-10.5 Violated in 2 structures by 0.01 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.50 A increased from 5.23 A): 1 out of 2 assignments used, quality = 0.56: H ARG 74 + HB2 TRP 72 OK 56 98 58 99 5.5-6.3 993/1.8=81, 289/2646=79...(4) H ARG 48 - HB2 TRP 72 far 0 60 0 - 7.0-8.4 Violated in 20 structures by 0.54 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 3.4-4.2 1782/1783=82...(14) HB3 ARG 74 - HA LEU 73 far 0 71 0 - 5.9-6.0 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.4-7.5 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 6.6-9.3 QB LEU 84 - HA LEU 73 far 0 89 0 - 7.1-8.4 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 8.2-10.3 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 8.6-9.8 QB ARG 48 - HA LEU 73 far 0 97 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.6-3.0 1899=96, 753/3.0=91...(8) QD2 LEU 87 + HA LEU 73 OK 21 65 40 81 3.9-5.4 3134/1783=44...(6) QD2 LEU 68 - HA LEU 73 far 0 100 0 - 7.9-10.1 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: QD1 LEU 86 - HA LEU 73 far 0 92 0 - 4.7-6.4 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.8-5.9 HA GLN 64 - HB3 GLU 413 far 0 68 0 - 6.0-9.0 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 6.3-9.9 HD2 PRO 112 - HB3 GLU 381 far 0 86 0 - 7.9-12.2 HD2 PRO 112 - HB3 GLU 413 far 0 75 0 - 8.4-12.2 HA ARG 74 - HB3 GLU 413 far 0 75 0 - 9.5-14.4 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 3.0-4.2 4.3=93, 1265/2.1=92...(5) Violated in 4 structures by 0.00 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.4-2.8 3.4=100 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.94 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.40: HA ARG 70 + QG ARG 74 OK 40 57 100 70 4.2-5.2 2610/4.2=38, 2688/4.4=36 HA MET 83 - QG ARG 74 far 0 90 0 - 8.9-10.0 Violated in 4 structures by 0.03 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 1 out of 4 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 - 4.4-4.8 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 5.3-8.9 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 41 - HG LEU 45 far 7 57 13 - 5.1-8.1 HG2 GLU 41 - QG ARG 74 far 0 99 0 - 8.3-11.3 HB2 LEU 87 - QG ARG 74 far 0 100 0 - 9.2-10.5 HB2 LEU 87 - HG LEU 45 far 0 60 0 - 9.9-12.0 Violated in 20 structures by 1.48 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 - 7.4-10.7 HB2 LEU 87 - QD ARG 74 far 0 95 0 - 9.0-11.5 Violated in 20 structures by 3.80 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 3 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 - 4.9-6.5 Violated in 0 structures by 0.00 A. Peak 2660 from c13no.peaks (1.80, 1.59, 27.31 ppm; 2.89 A): 1 out of 9 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLU 41 - HG LEU 45 far 3 58 5 - 3.3-8.3 QB ARG 48 - HG LEU 45 far 0 44 0 - 4.3-6.3 QE MET 83 - QG ARG 74 far 0 63 0 - 4.5-4.9 HG LEU 84 - QG ARG 74 far 0 89 0 - 7.5-9.6 HG LEU 87 - QG ARG 74 far 0 99 0 - 8.0-10.1 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 9.1-11.0 HG LEU 86 - QG ARG 74 far 0 100 0 - 9.4-12.2 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 3 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 46 - HG LEU 45 far 7 60 13 - 3.1-6.8 QB ARG 46 - QG ARG 74 far 0 100 0 - 9.3-11.2 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 5 assignments used, quality = 0.99: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 1.9-3.3 3.3=100 HD2 ARG 70 - HB3 ARG 74 far 2 68 3 - 3.4-5.9 HD3 PRO 75 - HB3 ARG 74 far 0 73 0 - 4.3-4.9 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 4.4-7.8 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 8.0-10.7 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 7 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 1.9-3.2 3.3=100 HA LEU 73 - HB2 ARG 74 far 9 63 15 - 4.4-4.8 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 4.8-6.6 HD3 PRO 75 - HB2 ARG 74 far 0 60 0 - 5.0-5.1 HD2 ARG 70 - HB3 GLU 413 far 0 54 0 - 6.7-12.3 HD3 PRO 75 - HB3 GLU 413 far 0 38 0 - 8.1-12.3 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 9.4-11.2 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 11 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 413 poor 18 75 83 29 1.7-4.2 2417/3.0=8, ~185=5...(8) QG ARG 66 - HB3 GLU 81 far 0 85 0 - 6.0-8.6 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 6.6-10.2 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 7.2-8.3 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 7.5-11.3 QB ALA 95 - HB3 GLU 413 far 0 46 0 - 8.5-12.1 QB ALA 43 - HB3 GLU 413 far 0 52 0 - 9.3-12.0 QB ALA 95 - HB3 GLU 113 far 0 46 0 - 10.0-12.2 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 7 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 5 54 10 - 3.3-8.3 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.0-6.6 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.4-8.8 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 8.0-9.6 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 17 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 83 - HB2 ARG 74 far 0 63 0 - 3.9-4.4 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 5.0-5.3 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 5.5-8.9 HG LEU 84 - HB3 GLU 413 far 0 61 0 - 6.0-8.6 HG3 PRO 112 - HB3 GLU 413 far 0 56 0 - 6.4-10.4 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.7-9.4 QE MET 83 - HB3 GLU 81 far 0 48 0 - 7.0-8.2 HG LEU 84 - HB3 GLU 381 far 0 71 0 - 7.5-12.9 HG3 PRO 112 - HB3 GLU 381 far 0 65 0 - 7.7-11.0 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 8.5-12.6 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 8.7-10.2 QE MET 83 - HB3 GLU 413 far 0 40 0 - 9.0-11.1 QE MET 83 - HB3 GLU 381 far 0 48 0 - 9.1-12.3 HG LEU 87 - HB3 GLU 413 far 0 73 0 - 9.4-11.5 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 9.4-12.3 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 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 = 0.53: H LEU 73 + QD ARG 74 OK 53 89 100 59 4.0-5.4 289/5.2=59 H ARG 78 - QD ARG 74 far 0 87 0 - 6.9-8.5 Violated in 2 structures by 0.00 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 - 7.3-8.5 Violated in 20 structures by 4.20 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 5.50 A increased from 4.76 A): 1 out of 3 assignments used, quality = 0.81: H TRP 72 + HA ARG 74 OK 81 93 100 87 4.8-5.4 291/3.0=85, 237/1265=13 H GLU 67 - HA ARG 74 far 0 63 0 - 9.7-11.4 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 9.7-11.0 Violated in 0 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 - 6.2-7.0 H LEU 84 - HB3 ARG 74 far 0 97 0 - 9.5-10.2 Violated in 20 structures by 2.70 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: H CYS 49 - HG LEU 45 far 0 60 0 - 6.0-8.1 H ARG 78 - QG ARG 74 far 0 100 0 - 6.8-7.7 H LEU 84 - QG ARG 74 far 0 83 0 - 8.3-9.1 Violated in 20 structures by 2.18 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): 1 out of 3 assignments used, quality = 0.99: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 70 - HD2 PRO 75 far 4 83 5 - 3.8-5.4 QD ARG 74 - HD2 PRO 75 far 2 97 3 - 3.7-5.9 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 = 0.82: HB3 ARG 78 + HA PRO 75 OK 82 96 98 88 3.6-4.4 1645/1643=59...(3) HG3 ARG 70 - HA PRO 75 far 0 96 0 - 6.3-8.2 Violated in 0 structures by 0.00 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 74 - HD3 PRO 75 far 2 76 3 - 4.3-4.9 HG LEU 84 - HD3 PRO 75 far 0 100 0 - 4.8-6.5 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 7.7-9.4 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 9.1-12.5 Violated in 20 structures by 0.68 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: HG3 ARG 70 + HD3 PRO 75 OK 100 100 100 100 3.0-4.7 2682/1.8=72, 4.1/2688=51...(11) ?HB3 LEU 73 + HD3 PRO 75 OK 43 58 85 87 3.7-5.4 997/2704=82, 213/2688=24 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.7-7.6 QB ALA 117 - HD3 PRO 375 far 0 98 0 - 9.5-14.1 Violated in 0 structures by 0.00 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.92: HB2 LEU 73 + HD3 PRO 75 OK 77 95 85 96 3.6-5.6 1.8/2681=73, 4.6/2704=56...(5) ?HB3 LEU 73 + HD3 PRO 75 OK 68 91 98 77 3.7-5.4 998/2704=39, 752/2703=32...(6) Violated in 1 structures by 0.02 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HD3 PRO 75 OK 100 100 100 100 2.5-3.9 8315=100, 2683/1.8=67...(11) ?HB3 LEU 73 + HD3 PRO 75 OK 32 95 78 44 3.7-5.4 1003/2704=28...(4) QD1 LEU 87 - HD3 PRO 75 far 0 100 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.95: ?HB3 LEU 73 + HD3 PRO 75 OK 95 100 98 97 3.7-5.4 999/2704=86...(7) QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 9.2-11.0 Violated in 2 structures by 0.05 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.52 A increased from 4.25 A): 1 out of 4 assignments used, quality = 1.00: HG3 ARG 70 + HD2 PRO 75 OK 100 100 100 100 3.7-4.7 2594=98, 2678/1.8=58...(12) HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 7.6-8.3 QB ALA 117 - HD2 PRO 375 far 0 98 0 - 9.9-14.9 Violated in 2 structures by 0.01 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.30: QD1 LEU 84 + HD2 PRO 75 OK 30 93 33 99 3.9-5.3 8315/1.8=78, 2697/2.9=59...(8) QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 7.9-9.8 Violated in 19 structures by 0.67 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.57: HB3 ARG 74 + HD2 PRO 75 OK 57 76 100 76 3.1-4.0 4.8=50, 4.1/2706=41, 1012/310=18 HG LEU 84 - HD2 PRO 75 far 0 100 0 - 6.2-8.1 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 9.4-11.0 Violated in 4 structures by 0.02 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.98: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB GLU 76 - HD2 PRO 75 far 10 100 10 - 4.1-4.8 QB ARG 70 - HD2 PRO 75 far 4 89 5 - 4.0-5.2 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 8.8-10.3 HB2 GLU 113 - HD2 PRO 375 far 0 81 0 - 9.4-13.6 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 3 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 - 8.9-9.9 QB GLU 114 - HD2 PRO 375 far 0 81 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.71 A increased from 4.19 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 70 + HD2 PRO 75 OK 100 100 100 100 3.4-4.9 2688/1.8=90...(9) Violated in 1 structures by 0.01 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 70 + HD3 PRO 75 OK 98 99 100 99 2.5-3.6 2996/8315=62...(12) 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 3 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 71 - HD3 PRO 75 far 0 76 0 - 5.5-6.3 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 8.1-8.9 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 - 4.6-6.6 QB ARG 66 - HA PRO 75 far 0 99 0 - 9.3-11.6 Violated in 20 structures by 2.81 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: HB3 ARG 74 - HA PRO 75 far 0 99 0 - 5.1-5.6 HG LEU 84 - HA PRO 75 far 0 95 0 - 6.1-8.1 HG LEU 86 - HA PRO 75 far 0 100 0 - 8.2-11.6 HG LEU 87 - HA PRO 75 far 0 100 0 - 9.2-10.3 Violated in 20 structures by 1.65 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.84: QG2 VAL 77 + HA PRO 75 OK 84 95 100 89 3.4-3.8 1007/3.6=51...(5) QG1 VAL 77 - HA PRO 75 far 0 100 0 - 5.7-5.9 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.9-9.6 Violated in 0 structures by 0.00 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.75 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 84 + HA PRO 75 OK 98 98 100 100 4.1-4.8 3007=86, 2697/2.2=84...(5) ?HB3 LEU 73 - HA PRO 75 far 10 96 10 - 5.3-6.3 QD1 LEU 87 - HA PRO 75 far 0 98 0 - 8.5-9.6 Violated in 2 structures by 0.00 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 - QB PRO 75 far 15 100 15 - 2.6-4.4 QB ARG 66 - QB PRO 75 far 0 99 0 - 7.1-9.6 Violated in 19 structures by 1.02 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.28 A increased from 4.03 A): 1 out of 3 assignments used, quality = 0.95: QD1 LEU 84 + QB PRO 75 OK 95 98 100 97 3.1-4.2 8315/2.9=70, 2683/2.9=65...(4) QD1 LEU 87 - QB PRO 75 far 0 98 0 - 7.3-8.9 Violated in 0 structures by 0.00 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 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.94 A): 2 out of 9 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 OK 37 58 78 82 3.1-5.0 ~3599=31, ~3295=29...(6) HA PHE 92 - HG LEU 93 far 0 94 0 - 6.1-7.7 HB3 SER 79 - QG PRO 75 far 0 100 0 - 6.1-7.9 HA PRO 112 - HG LEU 93 far 0 73 0 - 6.3-9.6 HA GLN 71 - QG PRO 75 far 0 76 0 - 6.4-7.2 HA ILE 100 - HG LEU 93 far 0 94 0 - 7.7-9.3 HB3 SER 111 - HG LEU 93 far 0 95 0 - 9.5-13.0 HB3 SER 111 - QG PRO 375 far 0 99 0 - 9.9-12.7 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 3 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 - 4.9-7.5 QD ARG 74 - QB PRO 75 far 0 99 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.99: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 HD3 ARG 70 - QG PRO 75 far 8 83 10 - 3.3-5.9 QD ARG 74 - QG PRO 75 far 0 97 0 - 5.1-7.0 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.50 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.99: H LEU 73 + HD3 PRO 75 OK 99 100 100 99 4.7-5.7 290/2704=85, 4.0/2681=66...(6) Violated in 2 structures by 0.01 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 2.9-3.7 2706/1.8=76, 4.8=63...(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 = 0.96: H GLU 76 + HD3 PRO 75 OK 96 97 100 100 4.1-4.4 310/1.8=93, 311=80...(6) Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD2 PRO 75 OK 100 100 100 100 3.4-4.2 2704/1.8=76, 313=68...(11) Violated in 2 structures by 0.01 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 - 5.6-6.4 Violated in 20 structures by 1.26 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 2.6-2.9 1738/2694=54, 306/3.6=46...(4) H LEU 84 - HA PRO 75 far 0 100 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2716 from c13no.peaks (8.38, 4.35, 64.12 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 2.9-3.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 4.65 A increased from 3.72 A): 1 out of 2 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 2.9-4.6 766/2.1=82, 3294/2.1=82...(12) H LEU 62 - HG LEU 93 far 0 85 0 - 8.2-11.8 Violated in 1 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 = 1.00: H GLU 76 + QG PRO 75 OK 100 100 100 100 3.4-4.0 4.7=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 5 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 93 95 100 98 2.5-3.2 3.2=70, 3.2/424=31...(18) QD2 LEU 122 - HG13 ILE 100 far 4 85 5 - 2.7-8.5 QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 4.4-6.7 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 5.1-5.8 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 - 5.4-8.0 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 6.7-9.4 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 8.6-12.6 HG12 ILE 100 - QD1 ILE 400 far 0 100 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2724 from c13no.peaks (0.76, 0.88, 12.75 ppm; 2.57 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 65 - QD1 ILE 100 far 0 98 0 - 7.4-10.3 QD2 LEU 89 - QD1 ILE 100 far 0 71 0 - 8.3-11.1 QD1 LEU 65 - QD1 ILE 400 far 0 98 0 - 9.4-11.3 Violated in 20 structures by 5.85 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 0 out of 8 assignments used, quality = 0.00: QB GLU 99 - QD1 ILE 100 far 11 85 13 - 3.8-4.8 HB3 PRO 58 - QD1 ILE 100 far 0 97 0 - 4.5-7.4 HG3 GLN 101 - QD1 ILE 100 far 0 96 0 - 4.8-8.0 HB2 GLN 101 - QD1 ILE 100 far 0 99 0 - 5.3-7.0 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 6.5-11.2 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 8.3-13.0 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 8.3-8.9 HB3 PRO 58 - QD1 ILE 400 far 0 97 0 - 9.2-13.6 Violated in 20 structures by 0.76 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 5 assignments used, quality = 0.98: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 1.7-3.4 2.3/2728=63, 3386/2.1=37...(20) HB VAL 119 + QD1 ILE 100 OK 29 73 75 53 2.8-4.6 3.0/2730=25, ~1610=24...(5) QG GLU 125 - QD1 ILE 100 far 0 97 0 - 7.0-10.8 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 7.9-9.3 HB2 GLN 64 - QD1 ILE 400 far 0 97 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.33 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 3.8-5.3 3.0/2728=96, 2.3/2726=77...(18) HB3 PHE 50 - QD1 ILE 400 far 0 78 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.7-3.3 2.3/2726=48, 1614/3.2=41...(22) QD ARG 124 - QD1 ILE 100 far 0 89 0 - 5.9-9.8 QD ARG 103 - QD1 ILE 100 far 0 99 0 - 5.9-7.7 HB2 PHE 50 - QD1 ILE 400 far 0 81 0 - 8.6-13.7 HD3 PRO 97 - QD1 ILE 400 far 0 100 0 - 9.3-11.5 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 = 0.86: QD ARG 123 + QD1 ILE 100 OK 86 100 100 86 1.6-3.8 4026=37, 4.6/3484=28...(13) QD ARG 123 - QD1 ILE 400 far 0 100 0 - 9.1-12.6 Violated in 1 structures by 0.00 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 5.27 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.82: HA VAL 119 + QD1 ILE 100 OK 82 92 100 90 4.1-5.3 3948/3472=57, ~1610=48...(4) Violated in 2 structures by 0.02 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 4.33 A increased from 3.64 A): 2 out of 11 assignments used, quality = 1.00: HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.8-4.3 1.8/2728=95, 3375/2.1=72...(23) HA GLU 54 + QD1 ILE 100 OK 59 92 75 86 1.5-5.3 2183/3485=48...(6) HD3 PRO 58 - QD1 ILE 100 far 7 100 8 - 4.5-6.4 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 4.9-14.9 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 5.0-6.6 HA GLU 54 - QD1 ILE 400 far 0 92 0 - 5.9-11.2 HD3 PRO 58 - QD1 ILE 400 far 0 100 0 - 6.3-12.3 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 7.2-8.3 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 7.6-9.3 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 8.0-13.0 HD2 PRO 97 - QD1 ILE 400 far 0 100 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.93 A increased from 3.49 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.5-3.8 4.1=87, 424/2.1=74...(18) HA PHE 92 - QD1 ILE 100 far 0 68 0 - 8.1-11.0 Violated in 0 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 2.3-3.0 424=93, 3482/1.8=72...(18) 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 2.3-3.1 1005=97, 1011/1.8=85...(10) 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 2.1-2.8 3.4=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 2.0-4.2 1011=99, 1005/1.8=90...(9) 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 1 assignment used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 3.5-4.0 2747=100, 1.8/2744=84...(8) Violated in 0 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 1 assignment used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.5-3.7 2748=88, 1.8/2747=67...(9) 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 2 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.3 2.5=100 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 2746 from c13no.peaks (2.39, 1.99, 28.30 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.5-4.0 2743=94, 2744/1.8=81...(8) HA ARG 103 - QG GLU 125 far 2 71 3 - 3.9-13.8 HA LEU 118 - QG GLU 125 far 0 81 0 - 6.9-13.9 HA GLU 60 - QG GLU 425 far 0 50 0 - 9.1-17.9 HA3 GLY 39 - HG3 GLU 76 far 0 93 0 - 9.8-13.9 Violated in 3 structures by 0.00 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 2744=99, 2747/1.8=72...(9) 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 6 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 - 5.6-19.5 HG2 GLU 60 - QG GLU 425 far 0 74 0 - 6.9-17.0 QG GLN 105 - QG GLU 125 far 0 80 0 - 7.7-17.0 HG2 GLU 67 - QG GLU 425 far 0 64 0 - 8.1-21.5 HG2 GLN 101 - QG GLU 125 far 0 64 0 - 8.4-17.9 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 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 4.02 A increased from 3.58 A): 2 out of 10 assignments used, quality = 1.00: QG2 VAL 77 + HG3 GLU 76 OK 100 100 100 100 3.3-4.0 8159=89, ~2779=61...(9) QG1 VAL 77 + HG3 GLU 76 OK 56 93 60 100 2.7-5.6 2779/1.8=88, 2.1/8159=65...(7) QD2 LEU 122 - QG GLU 125 far 5 60 8 - 3.8-8.7 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 5.9-9.7 QQG VAL 104 - QG GLU 125 far 0 68 0 - 6.2-11.2 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 6.5-10.3 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 7.0-10.8 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 7.3-13.7 QD2 LEU 86 - HG3 GLU 76 far 0 100 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + HG2 GLU 76 OK 99 100 100 99 2.2-2.9 2.1/2779=66, 8159/1.8=62...(9) QG1 VAL 77 + HG2 GLU 76 OK 71 93 78 98 2.4-4.5 2779=79, ~8159=39...(8) QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 3.4-4.1 1015/1.8=90, 1017/2.5=85...(6) H ARG 123 - QG GLU 125 far 0 62 0 - 5.7-9.1 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 3.6-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 3.3-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 4.13 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 3.4-4.1 1024=99, 1738/2.1=76...(7) H LEU 84 - HB VAL 77 far 0 83 0 - 9.9-11.5 Violated in 1 structures by 0.00 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 2 out of 8 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.0-4.4 150=100, 147/8196=86...(15) HE22 GLN 59 + QG1 VAL 388 OK 29 99 33 89 4.6-9.2 1.7/851=68, 857/8300=31...(6) HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.5-7.5 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 7.3-9.7 QD PHE 92 - QG1 VAL 388 far 0 100 0 - 7.4-9.1 HZ PHE 92 - QG1 VAL 388 far 0 62 0 - 8.1-9.7 H LEU 96 - QG1 VAL 88 far 0 91 0 - 8.3-9.2 H PHE 50 - QG1 VAL 88 far 0 70 0 - 8.4-9.2 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 1 assignment used, quality = 0.82: QD PHE 47 + QG1 VAL 88 OK 82 84 98 100 5.0-6.1 2.2/2762=94, 3165/2.1=84...(8) Violated in 14 structures by 0.17 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 1 out of 8 assignments used, quality = 0.99: QE PHE 47 + QG1 VAL 88 OK 99 99 100 100 3.8-4.4 316/2.1=86, 95/3.2=70...(14) H GLU 67 - QG1 VAL 88 far 7 93 8 - 4.3-6.2 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 6.7-7.7 H GLU 67 - QG1 VAL 388 far 0 93 0 - 8.0-11.8 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 8.4-9.5 H TRP 72 - QG1 VAL 88 far 0 62 0 - 8.8-10.2 H TRP 72 - QG1 VAL 77 far 0 63 0 - 9.4-11.0 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 9.8-11.7 Violated in 1 structures by 0.00 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 3.3-3.8 3.9=91, 1737/2.1=84...(12) H ALA 61 - QG1 VAL 88 far 0 100 0 - 6.2-7.6 H GLY 94 - QG1 VAL 88 far 0 88 0 - 6.5-7.1 H ALA 61 - QG1 VAL 388 far 0 100 0 - 8.9-10.0 Violated in 3 structures by 0.01 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 4.44 A increased from 3.95 A): 1 out of 4 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 3.3-4.2 4.3=100 H LEU 84 - QG1 VAL 88 far 0 100 0 - 5.3-6.9 H LEU 84 - QG1 VAL 77 far 0 100 0 - 8.9-10.4 H CYS 49 - QG1 VAL 88 far 0 88 0 - 9.3-9.9 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 2.0-3.6 4.2=89, 3159/2.1=62...(12) H LEU 68 - QG1 VAL 88 far 0 82 0 - 5.5-7.3 H SER 79 - QG1 VAL 77 far 0 99 0 - 5.6-7.4 H ALA 116 - QG1 VAL 88 far 0 65 0 - 6.2-7.0 H ALA 116 - QG1 VAL 388 far 0 65 0 - 7.4-9.6 H LEU 68 - QG1 VAL 388 far 0 82 0 - 9.7-13.6 H SER 79 - QG1 VAL 88 far 0 98 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.44 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + QG2 VAL 77 OK 99 99 100 100 5.1-5.5 1035/1729=86...(9) Violated in 3 structures by 0.00 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 2.4-4.1 945=85, 3162/2.1=69...(20) H ARG 66 - QG1 VAL 388 far 0 97 0 - 8.1-10.4 Violated in 5 structures by 0.05 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 2.5-3.8 4.1=90, 3161/2.1=84...(14) 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 1 assignment used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.3-3.7 1169=99, 1170/8282=72...(12) 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 4.5-5.7 1007/2.1=99, 294/3.9=90...(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 3.2-3.6 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; 4.34 A increased from 3.66 A): 1 out of 4 assignments used, quality = 0.90: HG2 ARG 78 + HB VAL 77 OK 90 90 100 99 2.4-4.3 3.0/2776=64, 1.8/2792=48...(10) QE MET 83 - HB VAL 77 far 2 97 3 - 4.7-6.0 HB3 ARG 74 - HB VAL 77 far 0 95 0 - 6.1-8.4 HG LEU 86 - HB VAL 77 far 0 81 0 - 10.0-13.7 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 2 assignments used, quality = 0.55: HB3 ARG 78 + HB VAL 77 OK 55 100 55 100 3.9-6.2 1729/2.1=85, 3.0/2775=59...(8) Violated in 20 structures by 0.84 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 - 9.1-10.3 Violated in 20 structures by 6.16 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 388 poor 5 95 25 21 3.0-6.4 3835/8300=9, 3834/8207=7 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 5.0-6.9 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 6.9-8.7 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 7.1-8.6 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.4-11.0 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 8.4-9.7 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 8.5-11.6 HG3 GLU 81 - QG1 VAL 388 far 0 98 0 - 9.1-11.7 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 11 assignments used, quality = 0.58: HG2 GLU 76 + QG1 VAL 77 OK 58 85 78 88 2.4-4.5 ~8159=29, 2754/2.1=26...(9) HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 4.8-7.2 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 6.8-7.8 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 7.0-9.2 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.2-10.1 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.1-10.9 HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 8.5-14.0 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 9.0-12.0 HG2 GLU 114 - QG1 VAL 388 far 0 77 0 - 9.2-11.9 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 9.3-13.0 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 9.5-11.6 Violated in 7 structures by 0.28 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 3.0-3.9 2946/1.8=94, ~2953=66...(7) 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 2 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.5-2.8 4.0=100 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 9.4-10.6 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 1 assignment used, quality = 0.00: HB2 LEU 87 - HB3 ARG 78 far 0 71 0 - 9.8-10.7 Violated in 20 structures by 4.78 A. 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 2.3-2.8 4.0=100 HE2 LYS 80 - HB3 ARG 78 poor 18 78 23 - 5.5-8.4 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 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 2.5-4.2 1729/3.0=71, ~2775=50...(13) QG1 VAL 77 + HG3 ARG 78 OK 57 99 58 99 2.8-5.4 ~2775=50, 2.1/2792=45...(14) QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 7.1-9.1 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 2.7-3.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 2789 from c13no.peaks (4.65, 1.77, 30.22 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.89: HA ARG 78 + HG2 ARG 78 OK 89 89 100 100 2.7-3.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - HB3 GLU 53 far 0 56 0 - 6.5-8.6 HA HIS 51 - HB3 GLU 53 far 0 58 0 - 7.1-9.3 Violated in 20 structures by 2.54 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 1 out of 7 assignments used, quality = 0.90: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 - HG3 ARG 78 far 2 97 3 - 2.8-5.7 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 6.9-10.7 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 7.4-10.8 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 7.7-10.3 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 7.8-10.7 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 9.4-12.8 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 = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 2.3-5.7 2775/1.8=98, 2776/3.0=89...(11) Violated in 4 structures by 0.03 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 7.2-10.6 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 5 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 ASP 120 - HD3 ARG 366 far 0 45 0 - 9.5-14.6 HB3 TRP 72 - HD2 ARG 66 far 0 54 0 - 9.6-12.9 HB3 TRP 72 - HD3 ARG 66 far 0 57 0 - 9.8-12.9 HB2 ASP 120 - HD2 ARG 366 far 0 43 0 - 9.8-13.9 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 = 0.93: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.5-3.0 3.0=100 QE MET 83 + HD3 ARG 78 OK 29 97 33 93 2.6-4.9 1642/1.8=63...(8) QB LEU 84 - HD3 ARG 78 far 0 60 0 - 5.4-9.3 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 5.5-8.1 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 6.6-7.6 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 8.3-10.6 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 8.9-10.8 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 2.4-2.9 4.0=94, 2807/1.8=80...(10) HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 6.8-10.2 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 2.5-2.8 4.0=98, 2806/1.8=83...(11) HG3 ARG 70 - HD3 ARG 78 far 0 100 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.96 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 86 + HD3 ARG 78 OK 98 98 100 100 3.9-4.8 3060/1.8=95, 3059=81 Violated in 0 structures by 0.00 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 2 out of 5 assignments used, quality = 0.98: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 4.0-4.7 1729/4.0=69...(11) QG1 VAL 77 + HD3 ARG 78 OK 22 99 23 98 4.1-6.6 4.3/1021=49, ~2775=48...(11) QD2 LEU 86 - HD3 ARG 78 far 0 99 0 - 5.6-7.0 QG1 VAL 88 - HD3 ARG 78 far 0 97 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 1 out of 23 assignments used, quality = 0.96: HG3 MET 83 + HD2 ARG 78 OK 96 99 100 96 2.4-3.8 3.4/1642=69, 2953/4.0=57...(6) QB GLU 67 - HD2 ARG 66 poor 16 46 35 - 2.8-6.7 QB GLU 67 - HD3 ARG 66 poor 16 48 33 - 3.8-7.3 QB GLU 114 - HD2 ARG 366 poor 10 32 33 - 3.7-10.0 QB GLU 114 - HD3 ARG 366 poor 10 34 30 - 3.6-9.8 QB GLU 85 - HD3 ARG 66 poor 10 50 20 - 5.1-8.6 QB GLU 85 - HD2 ARG 66 far 6 48 13 - 5.0-9.3 QB GLU 85 - HD3 ARG 366 far 0 50 0 - 6.0-9.3 QB GLU 67 - HD2 ARG 366 far 0 46 0 - 6.5-18.5 QB GLU 67 - HD3 ARG 366 far 0 48 0 - 6.8-17.8 QB GLU 85 - HD2 ARG 366 far 0 48 0 - 7.0-10.2 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 7.6-10.6 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 7.6-10.4 HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 8.0-10.0 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 8.3-11.2 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 8.3-11.0 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 8.4-12.1 QB GLU 114 - HD3 ARG 66 far 0 34 0 - 8.8-16.1 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 8.9-12.6 QG GLU 90 - HD2 ARG 66 far 0 67 0 - 9.5-15.2 QB GLU 114 - HD2 ARG 66 far 0 32 0 - 9.6-16.7 QG GLU 90 - HD3 ARG 66 far 0 70 0 - 9.9-15.5 HG3 MET 83 - HD2 ARG 66 far 0 66 0 - 9.9-13.5 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 17 assignments used, quality = 0.99: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.3-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 87 97 98 92 3.3-4.1 1642=57, 1645/2806=41...(9) QB LEU 84 - HD2 ARG 66 poor 11 34 33 - 3.0-5.7 QB LEU 84 - HD3 ARG 66 poor 9 35 25 - 3.4-5.7 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 5.8-8.7 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 6.0-9.2 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 6.5-10.6 QB LEU 84 - HD3 ARG 366 far 0 35 0 - 6.5-13.0 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 6.8-10.7 QB LEU 84 - HD2 ARG 366 far 0 34 0 - 7.0-14.0 QE MET 83 - HD3 ARG 66 far 0 65 0 - 7.1-10.4 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 7.2-8.4 QE MET 83 - HD2 ARG 66 far 0 62 0 - 7.5-10.8 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 7.8-9.3 HG LEU 86 - HD3 ARG 66 far 0 50 0 - 8.5-14.5 HG LEU 86 - HD2 ARG 66 far 0 48 0 - 9.0-14.4 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 9.1-10.2 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 9 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 5.8-9.4 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 6.0-9.6 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 6.5-10.3 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 9.5-16.3 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 9.7-17.6 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 16 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.3-2.8 4.0=75, 1.8/2807=71...(13) QB ALA 63 - HD2 ARG 66 far 0 54 0 - 4.3-6.5 QB ALA 63 - HD3 ARG 66 far 0 57 0 - 4.3-6.5 QB ALA 63 - HD2 ARG 366 far 0 54 0 - 4.5-15.0 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 4.7-10.5 QB ALA 117 - HD3 ARG 366 far 0 66 0 - 4.7-9.0 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 4.7-10.7 QB ALA 63 - HD3 ARG 366 far 0 57 0 - 5.0-14.5 QB ALA 117 - HD2 ARG 366 far 0 63 0 - 5.1-10.1 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 7.1-10.2 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 7.9-11.0 HG3 ARG 70 - HD2 ARG 78 far 0 100 0 - 9.1-12.6 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 11 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.5 4.0=81, 1.8/2806=76...(10) QB GLN 91 - HD3 ARG 66 far 0 50 0 - 6.6-10.9 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 6.6-10.5 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 7.9-11.8 HB3 LEU 87 - HD3 ARG 66 far 0 58 0 - 8.3-12.3 HG LEU 89 - HD3 ARG 366 far 0 41 0 - 8.4-13.8 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 8.4-14.8 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 8.7-15.0 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 9.1-14.1 QB GLN 91 - HD3 ARG 366 far 0 50 0 - 9.8-15.8 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 4 out of 17 assignments used, quality = 0.99: QG2 VAL 77 + HD2 ARG 78 OK 97 97 100 100 2.7-3.5 1729/4.0=62, 2802/1.8=57...(12) QG1 VAL 88 + HD3 ARG 66 OK 40 65 63 100 1.9-6.5 3147/3.3=68, 8198/2.5=65...(13) QG1 VAL 88 + HD2 ARG 66 OK 40 62 65 100 1.8-6.5 3147/3.3=68, 8198/2.5=65...(15) QG1 VAL 77 + HD2 ARG 78 OK 31 99 33 98 3.3-5.5 4.3/1020=47, ~2775=41...(11) QG1 VAL 88 - HD3 ARG 366 far 2 65 3 - 4.3-10.1 QG1 VAL 88 - HD2 ARG 366 far 0 62 0 - 5.2-10.6 QD2 LEU 86 - HD2 ARG 78 far 0 99 0 - 5.6-7.0 QD2 LEU 118 - HD2 ARG 366 far 0 51 0 - 6.7-11.9 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 6.9-10.8 QD2 LEU 118 - HD3 ARG 366 far 0 53 0 - 7.3-11.2 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 7.6-11.4 QQG VAL 104 - HD3 ARG 366 far 0 45 0 - 9.5-12.1 QQG VAL 104 - HD3 ARG 66 far 0 45 0 - 9.7-14.8 QQG VAL 104 - HD2 ARG 366 far 0 43 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 5.35 A increased from 4.50 A): 1 out of 6 assignments used, quality = 0.97: QD1 LEU 86 + HD2 ARG 78 OK 97 98 100 99 4.2-5.3 3059/1.8=91, 3060=67 QD1 LEU 86 - HD3 ARG 66 far 0 67 0 - 8.8-12.7 QD1 LEU 86 - HD2 ARG 66 far 0 64 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.72: HA MET 83 + HD3 ARG 78 OK 72 89 100 82 3.3-4.6 3062/2801=65, ~1067=37 Violated in 0 structures by 0.00 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 2815 from c13no.peaks (1.53, 1.77, 30.22 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 8.6-11.0 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 9.5-13.7 QB ALA 117 - HB3 GLU 353 far 0 73 0 - 9.9-17.3 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 4 assignments used, quality = 1.00: HB2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 QG ARG 124 - HB3 GLU 353 far 0 46 0 - 5.4-16.9 QG ARG 124 - HB3 GLU 53 far 0 46 0 - 9.9-19.2 Violated in 1 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 4.24 A increased from 3.99 A): 2 out of 14 assignments used, quality = 0.99: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 1.9-4.3 1729/3.0=71, 2.1/2775=63...(14) QG1 VAL 77 + HG2 ARG 78 OK 62 99 63 99 1.9-5.3 2.1/2775=63, 4.3/2829=44...(14) QD1 ILE 100 - HB3 GLU 53 far 2 65 3 - 4.8-9.3 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 5.5-9.6 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 6.8-12.0 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 7.2-10.4 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 7.5-11.1 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 7.5-9.1 QD2 LEU 122 - HB3 GLU 353 far 0 42 0 - 7.8-14.4 HB3 LEU 96 - HB3 GLU 353 far 0 50 0 - 9.5-12.9 QD2 LEU 122 - HB3 GLU 53 far 0 42 0 - 9.7-16.8 QD1 LEU 122 - HB3 GLU 353 far 0 44 0 - 9.8-16.2 QQG VAL 104 - HB3 GLU 53 far 0 50 0 - 9.9-11.8 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 2.5-3.0 3.0=100 QB TYR 52 - HB3 GLU 53 far 3 54 5 - 5.1-6.2 QB TYR 52 - HB3 GLU 353 far 0 54 0 - 6.2-12.3 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 7.6-10.5 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 3.0=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 2.5-3.2 1645=83, 1642/4.0=46...(14) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.5-3.0 3.0=100 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.6-8.5 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 7.9-8.9 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 8.0-9.0 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 1 assignment used, quality = 0.97: HG2 MET 83 + HB3 ARG 78 OK 97 97 100 100 1.8-2.9 2780/1.8=84, 2946=83...(8) 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 2.7-2.9 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 2.2-2.6 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 3.8-3.9 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 2827 from c13no.peaks (8.55, 1.70, 32.61 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.7-1.9 4.7=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 2.2-4.2 1026/3.0=79, 2.9/272=79...(14) H LEU 84 - HG2 ARG 78 far 0 87 0 - 6.0-9.1 H ARG 124 - HB3 GLU 353 far 0 42 0 - 7.1-16.9 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 2 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 3.9-4.5 1035/3.0=75, 3.6/272=70...(10) H GLU 60 - HB3 GLU 53 far 0 50 0 - 8.8-10.0 Violated in 2 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 2.7-4.2 1026/3.0=80, 2829/1.8=80...(12) H LEU 84 - HG3 ARG 78 far 0 98 0 - 5.6-9.0 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 93 100 100 4.2-5.8 295/2831=77, 1019/3.0=76...(6) Violated in 12 structures by 0.12 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 3.9-4.5 1035/3.0=89, 2830/1.8=87...(8) Violated in 0 structures by 0.00 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 4 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 3.6-4.3 1020=95, 1021/1.8=86...(12) H LEU 84 - HD2 ARG 78 far 2 98 3 - 4.7-7.4 H LEU 84 - HD2 ARG 66 far 0 64 0 - 6.3-9.2 H LEU 84 - HD3 ARG 66 far 0 67 0 - 6.4-9.0 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 16 assignments used, quality = 0.00: H GLU 114 - HD2 ARG 366 poor 13 37 35 - 3.2-8.6 H GLU 85 - HD3 ARG 66 poor 13 58 23 - 5.5-8.8 H GLU 114 - HD3 ARG 366 poor 13 39 33 - 3.3-8.3 H GLU 85 - HD2 ARG 66 poor 13 56 23 - 5.1-9.0 H GLN 82 - HD2 ARG 78 far 2 99 3 - 3.2-8.1 H GLU 85 - HD2 ARG 78 far 0 90 0 - 6.6-9.7 HE21 GLN 71 - HD2 ARG 66 far 0 66 0 - 6.9-10.9 H GLU 114 - HD3 ARG 66 far 0 39 0 - 7.1-15.1 HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 8.0-11.5 H LEU 118 - HD3 ARG 366 far 0 46 0 - 8.1-11.9 H LEU 118 - HD2 ARG 366 far 0 44 0 - 8.2-13.0 H GLU 114 - HD2 ARG 66 far 0 37 0 - 8.2-15.7 H GLN 82 - HD2 ARG 66 far 0 66 0 - 8.2-10.8 H GLU 85 - HD3 ARG 366 far 0 58 0 - 8.2-13.0 H GLN 82 - HD3 ARG 66 far 0 68 0 - 8.7-10.5 H GLU 85 - HD2 ARG 366 far 0 56 0 - 9.5-14.1 Violated in 2 structures by 0.03 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 4.6-5.1 1021=95, 1020/1.8=92...(12) H LEU 84 - HD3 ARG 78 far 2 98 3 - 3.6-7.4 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 3.6-4.3 1030=91, 1029/1.8=88...(10) 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 1.9-4.9 1029=95, 1030/1.8=93...(11) H GLU 60 - HD3 ARG 366 far 0 45 0 - 8.5-16.8 H GLU 60 - HD2 ARG 366 far 0 43 0 - 8.6-16.7 H GLU 60 - HD2 ARG 66 far 0 43 0 - 9.5-12.4 H GLU 60 - HD3 ARG 66 far 0 45 0 - 9.8-13.1 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 5 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 SER 79 - HB3 SER 379 far 0 100 0 - 8.8-13.2 HA VAL 77 - HB3 SER 79 far 0 73 0 - 9.3-9.9 HA SER 79 - HB3 SER 379 far 0 100 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 2842 from c13no.peaks (4.00, 4.45, 65.81 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 SER 79 - HB2 SER 379 far 0 99 0 - 8.8-13.2 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 9.1-9.9 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 3 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 7.0-7.7 HB3 SER 79 - HA SER 379 far 0 99 0 - 9.9-15.0 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 2.8-3.9 4.5=100 H LYS 80 - HB3 SER 379 far 0 96 0 - 9.0-13.9 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 2.4-4.2 346=88, 334/332=72...(5) H GLU 81 - HB3 SER 379 far 0 99 0 - 7.7-12.0 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 2.5-3.4 4.2=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HB3 LYS 80 OK 100 100 100 100 3.3-4.7 2860/1.8=84, 2861/3.0=74...(9) QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 7.4-9.3 QD1 LEU 65 - HB3 LYS 80 far 0 96 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 3 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 - 5.3-8.2 HB2 LYS 80 - HB3 LYS 380 far 0 100 0 - 8.9-15.4 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 1 out of 8 assignments used, quality = 0.76: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.0-3.3 3.4=100 QB LEU 84 - HB3 LYS 80 far 5 98 5 - 3.8-5.5 QE MET 83 - HB3 LYS 80 far 0 98 0 - 4.9-5.6 HG2 ARG 70 - HB3 LYS 80 far 0 83 0 - 5.3-8.6 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 8.3-10.9 QD LYS 80 - HB3 LYS 380 far 0 76 0 - 8.6-15.3 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 ?HB3 LEU 73 - QD LYS 80 far 5 97 5 - 4.1-8.4 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.85 A increased from 4.56 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 84 + QD LYS 80 OK 99 100 100 99 1.8-5.0 2860/3.4=64, 2849/3.4=61...(9) QD1 LEU 87 - QD LYS 80 far 0 100 0 - 6.2-9.5 QD1 LEU 65 - QD LYS 80 far 0 96 0 - 9.2-11.9 Violated in 3 structures by 0.02 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 QB LEU 84 - HG3 LYS 80 far 7 96 8 - 3.2-6.3 HG2 ARG 70 - HG3 LYS 80 lone 4 100 55 8 3.7-6.3 ~2878=6, ~2581=1 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 6.6-10.8 HB2 LEU 86 - HG3 LYS 80 far 0 81 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.5-4.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 3.5-3.9 4.1=100 HD2 ARG 66 - HG2 LYS 80 far 7 97 8 - 4.7-9.8 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 7.0-10.8 HD2 ARG 66 - HG2 LYS 380 far 0 97 0 - 9.9-20.2 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 5 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.9-4.0 5.0=100 HD2 ARG 66 - HB3 LYS 80 far 0 97 0 - 6.0-9.6 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 6.5-10.3 HE2 LYS 80 - HB3 LYS 380 far 0 100 0 - 8.3-15.4 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 9.7-17.6 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 2.0-4.5 5.0=100 HE3 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 84 + HB2 LYS 80 OK 99 100 100 99 2.6-3.9 2849/1.8=75, 2861/3.0=69...(9) QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 6.6-8.7 QD1 LEU 65 - HB2 LYS 80 far 0 96 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HA LYS 80 OK 100 100 100 100 1.7-2.4 2860/3.0=57...(15) ?HB3 LEU 73 - HA LYS 80 far 7 95 8 - 4.9-6.4 QD1 LEU 87 - HA LYS 80 far 0 100 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 70 - HE3 LYS 80 far 17 100 18 - 3.8-7.5 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 5.6-7.4 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 6.9-11.1 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 4.10 A increased from 3.86 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.5-4.1 4.1=100 ?HB3 LEU 73 - HE3 LYS 80 far 8 45 18 - 4.4-10.0 QB ALA 43 - HE3 LYS 80 far 0 90 0 - 9.5-13.6 Violated in 1 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 2 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.2-4.4 2868/1.8=85, 1.8/2872=77...(13) QB ARG 66 - HE3 LYS 80 far 0 90 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.1-3.6 4.1=100 ?HB3 LEU 73 - HE3 LYS 80 poor 19 97 20 - 4.4-10.0 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 4 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 5.7-11.5 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 7.6-12.1 HE2 LYS 80 - HE3 LYS 380 far 0 100 0 - 9.8-18.7 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 - 9.8-18.7 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-4.0 1.8/2871=77, 289/2.5=70...(14) QB ARG 66 - HE2 LYS 80 far 0 90 0 - 6.2-9.8 HB2 LYS 80 - HE2 LYS 380 far 0 100 0 - 9.5-16.6 Violated in 1 structures by 0.00 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 8 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 poor 19 76 25 - 2.0-6.3 ?HB3 LEU 73 - HE2 LYS 80 far 4 29 15 - 3.7-10.0 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 4.1-7.0 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 4.2-7.9 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 7.6-10.5 QD LYS 80 - HE2 LYS 380 far 0 98 0 - 8.9-16.1 HB2 LEU 86 - HE2 LYS 80 far 0 93 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 3.5-3.9 4.1=83, 1.8/2875=68...(9) ?HB3 LEU 73 - HE2 LYS 80 poor 10 45 23 - 3.7-10.0 QB ALA 43 - HE2 LYS 80 far 0 90 0 - 9.2-13.7 Violated in 1 structures by 0.01 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 1.9-4.0 1.8/2868=77, 3.0/2870=68...(15) ?HB3 LEU 73 - HE2 LYS 80 poor 14 60 23 - 3.7-10.0 HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 5.2-7.7 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 5.5-8.4 HB3 LYS 80 - HE2 LYS 380 far 0 81 0 - 8.3-15.4 Violated in 0 structures by 0.00 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.60 A increased from 4.33 A): 1 out of 5 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 2.0-4.5 2871/1.8=85, 1.8/2864=80...(13) HG3 ARG 70 - HE3 LYS 80 far 15 100 15 - 4.9-7.5 ?HB3 LEU 73 - HE3 LYS 80 poor 13 59 23 - 4.4-10.0 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 5.4-9.0 HB3 LYS 80 - HE3 LYS 380 far 0 63 0 - 9.9-16.9 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 2 assignments used, quality = 0.79: QB PRO 75 + HE3 LYS 80 OK 79 100 100 79 1.6-4.2 2879/2.5=57, 2874/1.8=50 QB GLU 114 - HE3 LYS 380 far 0 71 0 - 9.7-14.8 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 5 assignments used, quality = 0.77: QB PRO 75 + HE2 LYS 80 OK 77 81 100 95 1.9-4.5 2879/2.5=91, 2873/1.8=51 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 7.4-9.1 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 8.5-11.9 QB GLU 85 - HE2 LYS 380 far 0 95 0 - 8.5-11.6 QB GLU 114 - HE2 LYS 380 far 0 100 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.2-3.9 4.1=98, 1.8/2870=81...(10) 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 4 assignments used, quality = 0.94: HA SER 79 + HE3 LYS 80 OK 90 100 100 90 2.8-5.1 3.6/1037=61, 2877/1.8=46...(4) HB2 SER 79 + HE3 LYS 80 OK 41 100 55 76 3.7-6.4 4.5/1037=51, 2877/1.8=29 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 8.0-11.4 HB2 SER 79 - HE3 LYS 380 far 0 100 0 - 8.1-15.8 Violated in 0 structures by 0.00 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 5.03 A increased from 4.47 A): 2 out of 5 assignments used, quality = 0.97: HA SER 79 + HE2 LYS 80 OK 93 100 100 93 2.8-5.3 3.6/1039=67, 2876/1.8=56...(5) HB2 SER 79 + HE2 LYS 80 OK 59 100 68 87 3.8-6.4 4.5/1039=56, ~2876=35...(5) HB2 SER 79 - HE2 LYS 380 far 0 100 0 - 7.6-14.3 HA VAL 77 - HE2 LYS 80 far 0 78 0 - 8.7-11.2 HA SER 79 - HE2 LYS 380 far 0 100 0 - 9.5-16.5 Violated in 1 structures by 0.00 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 8 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.0-3.3 3.4=100 HG3 ARG 70 - QD LYS 80 poor 11 100 40 27 2.4-5.6 2572/2853=22, 2.5/2581=3...(4) HB3 ARG 78 - QD LYS 80 far 0 100 0 - 6.0-8.0 QB ALA 117 - QD LYS 380 far 0 100 0 - 7.8-13.2 HB3 LYS 80 - QD LYS 380 far 0 63 0 - 8.6-15.3 HB3 LEU 68 - QD LYS 80 far 0 97 0 - 8.9-12.8 QB ALA 63 - QD LYS 80 far 0 76 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.56: QB PRO 75 + QD LYS 80 OK 56 81 100 70 1.8-3.4 2874/2.5=43, 2873/2.5=27 QB GLU 114 - QD LYS 380 far 0 100 0 - 6.6-12.2 QB GLU 67 - QD LYS 80 far 0 96 0 - 6.7-9.8 QB GLU 85 - QD LYS 80 far 0 95 0 - 7.5-9.0 QB GLU 85 - QD LYS 380 far 0 95 0 - 7.6-10.0 HB2 PRO 112 - QD LYS 380 far 0 96 0 - 9.8-13.2 Violated in 1 structures by 0.00 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 ARG 66 - QD LYS 80 far 0 100 0 - 5.5-10.4 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 6.9-10.1 HE2 LYS 80 - QD LYS 380 far 0 100 0 - 8.9-16.1 HD2 ARG 66 - QD LYS 380 far 0 100 0 - 9.5-17.6 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 76 - HG3 LYS 80 far 0 60 0 - 7.6-10.2 HB VAL 88 - HG3 LYS 80 far 0 97 0 - 8.0-12.1 HB2 LEU 87 - HG3 LYS 80 far 0 93 0 - 9.4-12.3 Violated in 20 structures by 3.54 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 43 - HG3 LYS 80 far 0 90 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 7.5-10.1 QB ALA 117 - HG3 LYS 380 far 0 73 0 - 9.6-14.6 HB3 LEU 68 - HG3 LYS 80 far 0 89 0 - 9.9-13.6 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 2 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 117 - HB2 LYS 380 far 0 73 0 - 8.6-13.4 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 8.7-11.1 HB3 LYS 80 - HB2 LYS 380 far 0 100 0 - 8.9-15.4 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 2 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 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 2.9-3.7 4.5=100 H GLU 81 - HB2 LYS 380 far 0 99 0 - 7.8-13.3 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 2.1-2.7 4.5=100 H GLU 81 - HB3 LYS 380 far 0 99 0 - 6.9-12.5 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 2 assignments used, quality = 0.00: H GLU 67 - HG3 LYS 80 far 0 96 0 - 7.3-11.3 QE PHE 47 - HG3 LYS 80 far 0 99 0 - 8.9-12.3 Violated in 20 structures by 4.93 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 1 assignment used, quality = 0.00: H LEU 68 - HG3 LYS 80 far 0 89 0 - 8.4-12.1 Violated in 20 structures by 5.71 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 1.8-4.0 1039=96, 1037/1.8=89...(15) H LYS 80 - HE2 LYS 380 far 0 96 0 - 8.7-15.4 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 2.3-5.1 1044=81, 1048/2871=79...(11) H GLU 81 - HE2 LYS 380 far 0 100 0 - 7.1-13.3 H ARG 66 - HE2 LYS 80 far 0 60 0 - 8.4-12.8 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 1.9-3.9 1037=99, 1039/1.8=96...(14) H LYS 80 - HE3 LYS 380 far 0 100 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 5.20 A increased from 4.90 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 3.6-5.1 1049/3.4=88, 1048/3.4=85...(7) H GLU 81 - QD LYS 380 far 0 99 0 - 7.1-13.4 Violated in 0 structures by 0.00 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 5.3=100 H LYS 80 - QD LYS 380 far 0 100 0 - 9.0-15.5 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 2.2-3.0 4.1=100 H LYS 80 - HB3 LYS 380 far 0 100 0 - 8.8-14.9 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.5-3.6 3.6=100 H GLU 81 - HA LYS 380 far 0 99 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-2.9 3.0=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 3.1-3.6 1648/8127=80, 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 2 assignments used, quality = 0.99: H LEU 84 + HA LYS 80 OK 99 99 100 100 2.6-3.2 3025/2861=77...(11) H ARG 78 - HA LYS 80 far 0 65 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: H GLN 82 + HA LYS 80 OK 99 99 100 100 3.7-4.0 335/3.6=83, 1060/3.0=70...(6) H GLU 85 + HA LYS 80 OK 83 90 100 92 4.8-5.5 355/2904=54, 5.0/2861=53...(4) Violated in 0 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 4.08 A increased from 3.63 A): 2 out of 5 assignments used, quality = 0.97: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 3.2-4.0 4.1=100 HA GLU 81 + HG2 GLU 85 OK 25 58 100 43 4.0-4.4 2916/1085=22, 294=21, 3.6/3040=7 HA GLU 81 - HG2 GLU 381 far 2 96 3 - 4.6-9.0 HA GLU 81 - HG2 GLU 385 far 0 58 0 - 8.1-11.7 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 8.4-10.9 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 2 assignments used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 3.4-3.7 1375=96, 2906/1.8=55...(13) HA GLU 81 - HG3 GLU 381 far 0 96 0 - 6.3-8.5 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 7 assignments used, quality = 0.89: H GLN 82 + HG2 GLU 81 OK 78 100 85 92 2.5-4.6 1058/1.8=65, 1062/3.0=49...(4) H GLU 85 + HG2 GLU 85 OK 48 49 100 98 2.2-2.8 1085=85, 3037/1.8=64...(6) H GLN 82 - HG2 GLU 85 lone 12 65 98 18 3.8-4.2 ~362=10, 3.6/294=9 H GLU 85 - HG2 GLU 81 far 0 85 0 - 5.1-7.1 H GLN 82 - HG2 GLU 381 far 0 100 0 - 6.3-10.4 H GLU 85 - HG2 GLU 381 far 0 85 0 - 8.2-12.2 H GLU 114 - HG2 GLU 85 far 0 41 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.41 A increased from 4.15 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.1-4.4 1051/1.8=90, 1050/3.0=82...(9) H GLU 81 - HG2 GLU 381 far 15 100 15 - 4.1-9.2 H GLU 81 - HG2 GLU 85 far 0 65 0 - 5.6-6.0 H GLU 81 - HG2 GLU 385 far 0 65 0 - 8.7-11.5 Violated in 2 structures by 0.00 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 1.9-3.9 1051=83, 1050/3.0=80...(8) H GLU 81 - HG3 GLU 381 far 0 100 0 - 5.8-9.0 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 4 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...(6) H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.3-6.9 H GLN 82 - HG3 GLU 381 far 0 100 0 - 7.4-9.9 H GLU 85 - HG3 GLU 381 far 0 85 0 - 8.8-11.4 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 2.7-2.9 3.0=100 H GLU 81 - HA GLU 381 far 0 100 0 - 6.2-9.4 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 4 assignments used, quality = 0.98: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.3-3.5 3.6=100 H GLU 85 + HA GLU 81 OK 66 97 100 68 3.2-3.7 355/2917=46, 356/2918=32 H GLN 82 - HA GLU 381 far 0 95 0 - 8.2-10.8 H GLU 85 - HA GLU 381 far 0 97 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.70 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.86: H LEU 84 + HA GLU 81 OK 86 100 100 86 4.0-4.7 337/3.0=58, 353/2918=54 H ARG 78 - HA GLU 81 far 0 83 0 - 9.9-10.8 Violated in 1 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 4.4-5.2 338/3.6=82, 336/3.0=75...(4) Violated in 3 structures by 0.01 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 2 out of 11 assignments used, quality = 0.96: H GLN 82 + HB3 GLU 81 OK 95 100 100 95 3.3-4.0 4.5=62, 1058/3.0=58...(4) H GLU 114 + HB3 GLU 113 OK 28 28 100 98 3.1-4.3 2922/1.8=81, 4.6=60...(5) H GLU 85 - HB3 GLU 81 far 0 85 0 - 5.0-6.2 HE21 GLN 71 - HB3 GLU 413 far 0 43 0 - 5.7-10.7 H GLN 82 - HB3 GLU 381 far 0 100 0 - 6.2-9.6 H GLU 85 - HB3 GLU 381 far 0 85 0 - 7.5-11.1 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.7-8.8 H GLU 85 - HB3 GLU 413 far 0 34 0 - 8.0-10.2 H GLU 114 - HB3 GLU 81 far 0 73 0 - 9.5-13.5 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.6-10.6 H GLN 82 - HB3 GLU 413 far 0 47 0 - 9.7-12.3 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 3.9=89, 1050/1.8=87...(9) H GLU 81 - HB3 GLU 381 far 2 100 3 - 4.4-7.7 H GLU 81 - HB3 GLU 413 far 0 47 0 - 7.6-10.6 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 2.7-3.5 3.9=88, 2920/1.8=74...(9) H GLU 81 - HB2 GLU 381 far 2 100 3 - 4.0-7.8 H GLU 81 - HB2 GLU 413 far 0 66 0 - 7.8-10.9 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 13 assignments used, quality = 0.38: H GLU 114 + HB2 GLU 113 OK 38 42 100 90 2.2-3.4 4.6=50, 1280/1.8=42...(6) H GLN 82 - HB2 GLU 81 far 0 100 0 - 4.2-4.4 H GLU 85 - HB2 GLU 81 far 0 85 0 - 5.3-5.9 H LEU 118 - HB3 GLU 360 far 0 77 0 - 5.4-13.5 H GLN 82 - HB2 GLU 381 far 0 100 0 - 6.0-8.8 H GLU 85 - HB2 GLU 381 far 0 85 0 - 7.4-9.7 HE21 GLN 71 - HB2 GLU 413 far 0 62 0 - 7.4-11.8 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.9-8.8 H GLU 85 - HB2 GLU 413 far 0 50 0 - 8.2-11.1 H GLU 85 - HB2 GLU 113 far 0 50 0 - 8.8-10.6 H GLU 114 - HB2 GLU 381 far 0 73 0 - 9.0-13.2 H GLU 114 - HB3 GLU 360 far 0 68 0 - 9.7-15.0 H GLU 114 - HB2 GLU 81 far 0 73 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HA SER 111 - QB GLN 82 far 0 90 0 - 9.0-10.2 Violated in 20 structures by 4.29 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=65, ~2341=65...(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 1.7-2.8 272=83, 2624/1.8=71...(7) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.1-6.6 H ARG 74 - QG GLN 82 far 0 76 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 7 assignments used, quality = 0.97: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.9-2.9 2.9=100 H GLU 85 + HA GLN 82 OK 67 99 83 82 3.9-4.4 385=56, 356/3.6=36...(4) HE21 GLN 71 - HA GLN 71 far 0 59 0 - 5.2-5.7 H GLU 85 - HA LEU 89 far 0 79 0 - 7.1-8.1 H ALA 43 - HA GLN 71 far 0 58 0 - 7.1-8.6 H GLN 82 - HA GLN 382 far 0 92 0 - 9.2-13.8 H ALA 42 - HA GLN 71 far 0 54 0 - 9.3-10.5 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 2.3-3.1 3.5=100 H GLN 82 + QG GLN 82 OK 70 76 100 92 2.3-3.7 4.3=64, 2.9/305=41...(5) H GLU 85 - QG GLN 82 far 0 100 0 - 5.2-6.0 H ALA 43 - HG3 GLN 71 far 0 93 0 - 7.4-9.8 H GLN 82 - QG GLN 382 far 0 76 0 - 7.9-14.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 10.0-12.2 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 0 assignments used, quality = 0.00: 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 - 5.1-6.1 Violated in 20 structures by 2.13 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.89: H SER 79 + QG GLN 82 OK 89 100 100 89 2.4-3.8 1031=63, 322/4.3=44...(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 1 assignment used, quality = 0.78: H PHE 92 + HA LEU 89 OK 78 82 100 96 3.3-3.9 4.0/1386=70, 406/3.6=61...(5) Violated in 0 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QE MET 83 OK 100 100 100 100 2.1-3.5 1782=99, 2.1/1635=58...(22) Violated in 0 structures by 0.00 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 - QB LEU 84 poor 19 95 20 - 4.0-5.3 Violated in 18 structures by 0.76 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.65 A increased from 4.38 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + QB LEU 84 OK 99 99 100 100 2.7-4.7 2993/321=85, 2997/2.5=83...(26) QD2 LEU 62 + QB LEU 84 OK 28 96 40 74 5.0-6.2 8196/2998=70, 3141/3138=12 ?HB3 LEU 73 - QB LEU 84 poor 13 39 33 - 4.8-5.9 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 7.0-9.0 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 1.6-3.2 3115/3123=80, 1923=75...(21) ?HB3 LEU 73 + HA LEU 84 OK 21 39 98 55 4.0-4.9 1081/2.9=17...(7) QD2 LEU 62 - HA LEU 84 far 0 96 0 - 6.8-7.9 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 8.1-9.6 QD2 LEU 62 - HA LEU 384 far 0 96 0 - 9.5-11.7 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 2.5-3.9 3067/3.8=86...(18) 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 2 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 3.0-3.0 2.9=100 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HG2 MET 83 far 0 65 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.4-2.5 2.9=100 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 8.7-9.6 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 1.8-2.9 2953/1.8=63, 1.8/2780=51...(8) HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 9.7-11.6 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 8 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.7-3.2 3.4=100 HG2 ARG 78 + HG2 MET 83 OK 30 100 33 93 2.9-4.7 3.0/2946=48, 3.0/2780=32...(11) HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 5.7-6.5 QB LEU 84 - HG2 MET 83 far 0 93 0 - 6.5-7.0 QD LYS 80 - HG2 MET 83 far 0 63 0 - 6.8-9.0 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 8.7-10.1 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 83 OK 100 100 100 100 4.5-5.0 3004/2.9=90...(11) ?HB3 LEU 73 - HG2 MET 83 far 2 95 3 - 5.5-6.4 QD1 LEU 87 - HG2 MET 83 far 0 100 0 - 7.2-8.0 Violated in 2 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 3.2-4.1 2956/1.8=91, 1782/3.4=91...(29) Violated in 0 structures by 0.00 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 7.1-10.2 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 7.3-8.9 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 2.9-3.2 3.4=100 HG LEU 86 - HG3 MET 83 poor 17 60 35 79 3.2-5.8 2.1/3056=56, ~3058=34...(5) HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 4.4-6.2 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 5.2-6.3 QB LEU 84 - HG3 MET 83 far 0 81 0 - 5.8-6.7 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 8.3-9.5 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 4 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 3.0-3.0 2.9=100 ?HB3 LEU 73 - HG3 MET 83 far 2 40 5 - 4.3-5.2 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 7.1-8.3 QB GLN 91 - HG3 MET 83 far 0 76 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.82: HB3 ARG 78 + HG3 MET 83 OK 82 85 98 99 3.2-4.4 2946/1.8=86, 1645/3.4=55...(7) ?HB3 LEU 73 - HG3 MET 83 lone 7 56 85 16 4.3-5.2 1645/3.4=15 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HG3 MET 83 OK 100 100 100 100 3.7-4.7 3004/2.9=88, 2948/1.8=77...(10) ?HB3 LEU 73 + HG3 MET 83 OK 84 95 100 89 4.3-5.2 2968/2.9=41, 8122/3.4=39...(6) QD1 LEU 87 - HG3 MET 83 far 0 100 0 - 6.0-7.2 Violated in 0 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.7-4.8 2.1/2956=89, 1635/3.4=68...(29) ?HB3 LEU 73 + HG3 MET 83 OK 29 39 100 73 4.3-5.2 1635/3.4=26, 2969/2.9=21...(7) HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.8-2.6 1782/3.4=81...(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 - 6.1-7.7 Violated in 0 structures by 0.00 A. Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 3.0-3.0 2.9=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.4-2.5 2.9=100 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 7.3-9.5 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 = 0.99: ?HB3 LEU 73 + HB3 MET 83 OK 95 100 95 100 3.9-5.7 1898/2.9=88...(6) QD2 LEU 87 + HB3 MET 83 OK 87 93 100 93 3.9-5.5 3134/2964=69...(7) Violated in 0 structures by 0.00 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 80 93 100 85 5.0-5.8 3134/2949=65...(3) ?HB3 LEU 73 + HG2 MET 83 OK 67 100 68 100 5.5-6.4 1898/1.8=96...(5) Violated in 0 structures by 0.00 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 2.5-3.4 3004/1.8=95...(13) ?HB3 LEU 73 + HB3 MET 83 OK 57 95 70 86 3.9-5.7 2968/1.8=42, 2954/2.9=37...(5) QD1 LEU 87 - HB3 MET 83 far 0 100 0 - 6.1-7.7 Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 5.27 A increased from 4.69 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 2.9-5.4 2.1/2964=88, 2972/3.0=70...(24) ?HB3 LEU 73 + HB3 MET 83 OK 28 39 95 75 3.9-5.7 1635/4.2=25, 2969/1.8=22...(8) Violated in 0 structures by 0.00 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 3.0-4.9 1784/3.0=77, 2970/1.8=70...(22) Violated in 1 structures by 0.02 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 6.7-8.1 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.4-2.5 2.9=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.5-7.2 QB GLN 71 - HB2 MET 83 far 0 98 0 - 9.5-10.4 QG GLU 90 - HB2 MET 83 far 0 97 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.1-2.7 3004=85, 1080/1078=72...(13) ?HB3 LEU 73 + HB2 MET 83 OK 81 95 100 85 3.1-4.1 2954/2.9=38...(5) QD1 LEU 87 - HB2 MET 83 far 0 100 0 - 5.1-6.3 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 1.4-3.9 2.1/2970=78...(25) ?HB3 LEU 73 + HB2 MET 83 OK 29 39 100 74 3.1-4.1 1635/8124=26...(7) HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 8.8-10.5 QD2 LEU 62 - HB2 MET 83 far 0 96 0 - 9.7-10.9 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 1.6-3.4 2964/1.8=85...(22) Violated in 0 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.4-2.6 3.9=80, 3.4/1640=41...(13) QB GLU 85 - HA MET 83 far 0 65 0 - 5.5-6.2 QG GLU 90 - HA MET 83 far 0 97 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 5.20 A increased from 4.62 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + HA MET 83 OK 99 99 100 100 2.7-5.5 2.1/2973=97, 1924=87...(19) ?HB3 LEU 73 - HA MET 83 far 7 39 18 - 5.7-6.5 QD2 LEU 62 - HA MET 83 far 0 96 0 - 9.8-11.1 Violated in 3 structures by 0.03 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HA MET 83 OK 100 100 100 100 2.8-4.3 1784=93, 3068/3062=58...(20) Violated in 1 structures by 0.02 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 2.37 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.59 A increased from 4.08 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 86 + HA MET 83 OK 95 98 100 97 2.7-4.5 2.1/3062=83, 1098/382=59...(5) QG2 VAL 77 - HA MET 83 far 0 95 0 - 6.1-7.0 QG1 VAL 88 - HA MET 83 far 0 99 0 - 6.6-8.8 QG1 VAL 77 - HA MET 83 far 0 100 0 - 7.2-9.5 Violated in 0 structures by 0.00 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 4.14 A increased from 3.48 A): 3 out of 5 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 4.0-4.1 8130=94, 8124/3.0=72...(11) HB2 LEU 86 + HA MET 83 OK 81 96 93 91 3.6-5.0 3055/3062=63...(3) HG LEU 86 + HA MET 83 OK 27 60 48 96 2.3-5.3 2.1/3062=74, 2.1/2975=61...(6) QB LEU 84 - HA MET 83 far 0 81 0 - 5.3-5.7 HG2 ARG 78 - HA MET 83 far 0 99 0 - 5.6-7.0 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 6 assignments used, quality = 1.00: QE MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-2.1 8124=98, 8130/3.0=46...(10) HG LEU 86 - HB2 MET 83 poor 15 60 25 - 3.5-6.9 QB LEU 84 - HB2 MET 83 far 2 81 3 - 4.2-4.8 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 5.0-7.4 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 5.9-7.2 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 7.9-8.5 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 3.5-3.6 3.5=100 H ARG 78 - HA MET 83 far 0 85 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.8-2.9 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 4.1-4.8 1078/2.9=91, 3.5/2971=81...(13) H ARG 78 - HG3 MET 83 far 2 85 3 - 5.1-6.3 Violated in 0 structures by 0.00 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.66 A increased from 4.38 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 3.9-4.5 1068/1.8=95, 3.0/2971=83...(14) Violated in 0 structures by 0.00 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 = 0.85: H GLN 82 + HG2 MET 83 OK 85 92 93 100 5.0-6.4 347/1068=93, 1061/2.9=81 H GLU 85 - HG2 MET 83 far 2 99 3 - 6.1-7.1 Violated in 18 structures by 0.30 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 4.6-5.0 1078/2.9=90, 2985/2.9=81...(10) H ARG 78 + HG2 MET 83 OK 95 97 100 99 4.4-5.2 1022=84, 4.1/2946=67...(5) 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 2.9-4.1 1068=100, 1070/3.4=61...(12) Violated in 1 structures by 0.01 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: H LEU 84 + HB3 MET 83 OK 97 97 100 100 2.4-3.3 1078/1.8=91, 4.5=81...(13) H ARG 78 - HB3 MET 83 far 5 97 5 - 4.6-5.4 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-2.2 4.1=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 2.2-2.7 1078=95, 2985/1.8=75...(13) H ARG 78 - HB2 MET 83 far 0 85 0 - 5.6-6.5 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 2.9-3.4 4.1=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 3 assignments used, quality = 0.99: HA LYS 80 + HB3 MET 83 OK 97 100 100 97 2.7-3.9 8127/4.2=66, 2903/4.1=47...(7) HA LEU 84 + HB3 MET 83 OK 60 71 85 100 4.6-5.4 2.9/2985=70, ~1078=57...(11) HA ARG 66 - HB3 MET 83 far 0 96 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.99: HA LYS 80 + HB2 MET 83 OK 96 100 98 99 3.3-4.5 8127/8124=76...(6) HA LEU 84 + HB2 MET 83 OK 70 71 100 100 3.7-3.8 2.9/1078=79, 3.8/3004=59...(9) HA ARG 66 - HB2 MET 83 far 0 96 0 - 6.9-8.2 HD3 PRO 112 - HB2 MET 83 far 0 87 0 - 9.6-10.7 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 4 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 15 100 15 - 3.3-6.0 ?HB3 LEU 73 - HG LEU 84 far 2 95 3 - 3.5-6.1 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 6.9-9.4 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.77: QD1 LEU 73 + HG LEU 84 OK 77 100 78 99 2.3-5.4 2997/2.1=77, ~3067=47...(17) ?HB3 LEU 73 - HG LEU 84 poor 13 39 33 - 3.5-6.1 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 6.3-8.9 QD2 LEU 62 - HG LEU 384 far 0 99 0 - 8.3-11.6 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 9.0-12.2 Violated in 13 structures by 0.36 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.70 A increased from 2.40 A): 2 out of 10 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.2-2.6 2.5=100 QE MET 83 + QD1 LEU 84 OK 89 93 100 95 2.1-2.7 1636=57, 8124/3004=25...(16) QD LYS 80 - QD1 LEU 84 poor 20 87 23 - 1.8-5.0 HG2 ARG 70 - QD1 LEU 84 far 5 92 5 - 3.1-4.8 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 5.6-8.4 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 6.5-7.4 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 9.0-10.2 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 9.7-10.7 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 9.9-11.3 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 7 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 - 3.7-4.7 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.3-7.0 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 6.2-7.3 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 7.9-9.2 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.5-9.7 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 9.1-10.5 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 = 0.94: HA ARG 70 + QD1 LEU 84 OK 94 98 100 95 2.1-3.2 2.9/8321=36, 2.5/2573=35...(14) Violated in 0 structures by 0.00 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.92 A increased from 2.74 A): 1 out of 5 assignments used, quality = 0.98: QD1 LEU 73 + QD1 LEU 84 OK 98 100 100 98 1.5-2.9 2.1/3067=47, 2993/2.1=38...(18) ?HB3 LEU 73 - QD1 LEU 84 poor 17 39 98 44 2.1-3.1 1777/3067=13...(9) QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 6.8-8.0 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 7.7-8.7 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 8.3-10.8 Violated in 2 structures by 0.00 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 4.20 A increased from 3.74 A): 1 out of 5 assignments used, quality = 0.90: QG1 VAL 88 + QB LEU 84 OK 90 95 100 95 3.2-4.2 2.1/3001=73...(8) QD2 LEU 86 - QB LEU 84 poor 20 100 20 - 4.4-6.3 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 8.2-9.0 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 8.8-9.8 Violated in 3 structures by 0.01 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 65 - QB LEU 84 far 0 100 0 - 4.8-5.9 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.4-6.6 HB3 LEU 89 - QB LEU 84 far 0 89 0 - 6.5-7.8 Violated in 20 structures by 1.20 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 4.2-4.8 3004/2.5=95...(14) HG3 GLU 113 - QB LEU 384 lone 0 65 45 1 4.7-7.1 HG3 GLU 81 - QB LEU 84 far 0 76 0 - 5.9-6.9 HG3 GLU 113 - QB LEU 84 far 0 65 0 - 7.2-10.2 HG3 GLU 81 - QB LEU 384 far 0 76 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.66: HB VAL 88 + QB LEU 84 OK 66 71 100 93 3.4-4.1 2.1/2998=71, 4.0/3015=36...(8) HB2 LEU 87 - QB LEU 84 far 0 81 0 - 5.6-6.5 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.8-9.2 Violated in 3 structures by 0.03 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 4.80 A increased from 3.84 A): 2 out of 3 assignments used, quality = 1.00: HG2 MET 83 + QD1 LEU 84 OK 100 100 100 100 4.5-5.0 2948=95, 2.9/3004=89...(11) HB2 CYS 69 + QD1 LEU 84 OK 89 97 98 95 3.4-5.0 3005/2.5=56...(6) HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 7.9-9.8 Violated in 0 structures by 0.00 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 - 7.6-9.0 HG2 GLU 76 - QD1 LEU 84 far 0 57 0 - 7.8-8.9 Violated in 20 structures by 3.58 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.83: HB2 MET 83 + QD1 LEU 84 OK 83 85 100 97 2.1-2.7 1078/1080=47...(12) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 5.9-7.3 HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 6.1-8.4 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 8.3-9.3 HG3 GLU 81 - QD1 LEU 384 far 0 85 0 - 8.9-12.0 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.65: HB2 CYS 69 + QB LEU 84 OK 65 73 100 88 3.1-5.1 4.6/8249=51, 3002/2.5=33...(6) HG2 MET 83 - QB LEU 84 far 0 87 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 0 out of 6 assignments used, quality = 0.00: HD2 PRO 75 - QD1 LEU 84 far 2 100 3 - 3.9-5.3 HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 5.4-6.3 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 6.2-7.1 HA PRO 112 - QD1 LEU 84 far 0 71 0 - 9.6-10.6 HB3 SER 111 - QD1 LEU 384 far 0 97 0 - 9.9-11.9 HA PHE 92 - QD1 LEU 84 far 0 96 0 - 9.9-11.2 Violated in 20 structures by 0.91 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 4.94 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 75 + QD1 LEU 84 OK 99 99 100 100 4.1-4.8 2695=97, 2.2/2697=86...(5) Violated in 0 structures by 0.00 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 67 - QB LEU 84 far 0 93 0 - 5.4-6.6 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.4-6.8 Violated in 20 structures by 1.46 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.35 A increased from 3.87 A): 1 out of 3 assignments used, quality = 0.99: H LEU 86 + QB LEU 84 OK 99 99 100 100 4.0-4.5 358/1087=69, 383/2.5=67...(9) HZ PHE 47 - QB LEU 84 far 0 90 0 - 5.7-7.0 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 9.2-10.3 Violated in 4 structures by 0.02 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.88 A increased from 4.34 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + QB LEU 84 OK 97 97 100 100 4.3-4.8 3091/3114=80...(9) 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 3 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 2.1-2.9 1087=93, 354/1079=68...(11) H GLN 82 - QB LEU 84 far 2 73 3 - 4.2-5.6 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.3-2.9 1079=99, 3025/2.5=56...(16) H ARG 78 - QB LEU 84 far 0 68 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.97 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.2-5.0 353/1079=93, 1074/2.5=78...(6) Violated in 1 structures by 0.00 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + QB LEU 84 OK 93 93 100 100 3.5-4.2 3020/2.5=77...(10) Violated in 0 structures by 0.00 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.93: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.4-3.9 383=86, 358/3.5=84...(12) HZ PHE 47 - HA LEU 84 far 7 73 10 - 5.3-6.5 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 8.4-9.2 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 3.1-3.6 1104/3123=60...(11) 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 3.4-3.6 3.5=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.1-6.8 HE21 GLN 71 - HA LEU 84 far 0 97 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.7-2.8 2.9=100 H ARG 78 - HA LEU 84 far 0 68 0 - 9.3-10.1 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 3.0-3.7 1123/3123=75...(11) Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 5.18 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.97: H GLU 85 + HG LEU 84 OK 97 97 100 100 3.1-5.1 1087/2.5=97, 3024/2.1=92...(5) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 7.7-11.4 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 2 assignments used, quality = 1.00: H LEU 84 + HG LEU 84 OK 100 100 100 100 1.8-3.9 1079/321=90, 3025/2.1=85...(10) H ARG 78 - HG LEU 84 far 0 68 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.85 A increased from 4.57 A): 1 out of 3 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 93 93 100 100 4.5-5.1 3009/2.5=79, 358/3024=67...(8) HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 6.5-7.5 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 6.9-7.6 Violated in 2 structures by 0.02 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.33 A increased from 4.08 A): 1 out of 3 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 3.7-4.1 1087/2.5=87, 354/1080=74...(9) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 7.5-8.4 H ALA 43 - QD1 LEU 84 far 0 73 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.6-1.9 1080=100, 1079/2.5=72...(19) H ARG 78 - QD1 LEU 84 far 0 68 0 - 6.0-6.7 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): 1 out of 2 assignments used, quality = 0.62: H ARG 74 + QD1 LEU 84 OK 62 63 100 99 3.8-4.6 4.9/3067=51, 4.6/1933=50...(14) H GLN 71 - QD1 LEU 84 far 14 93 15 - 5.0-5.7 Violated in 2 structures by 0.01 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 - QD1 LEU 84 far 0 87 0 - 6.1-7.0 H LEU 65 - QD1 LEU 84 far 0 60 0 - 7.8-8.7 HE ARG 44 - QD1 LEU 84 far 0 71 0 - 8.4-10.4 Violated in 20 structures by 1.47 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 84 - HG3 GLU 81 far 0 96 0 - 5.9-7.3 QD1 LEU 84 - HG3 GLU 381 far 0 96 0 - 8.9-12.0 QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 9.2-10.4 Violated in 20 structures by 2.08 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 9 assignments used, quality = 0.00: QD1 LEU 84 - HG2 GLU 85 far 0 58 0 - 5.2-5.9 QD1 LEU 84 - HG2 GLU 81 far 0 96 0 - 6.1-7.6 QD1 LEU 87 - HG2 GLU 85 far 0 58 0 - 6.1-7.2 QD2 LEU 89 - HG2 GLU 85 far 0 56 0 - 7.4-8.7 QD1 LEU 84 - HG2 GLU 381 far 0 96 0 - 7.6-12.4 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 8.9-10.1 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 9.0-10.7 QD2 LEU 89 - HG2 GLU 81 far 0 93 0 - 9.8-13.3 Violated in 20 structures by 0.70 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 86 - HG3 GLU 85 far 7 68 10 - 4.5-5.6 QG1 VAL 88 - HG3 GLU 85 far 2 98 3 - 4.6-7.1 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 9.2-12.5 Violated in 20 structures by 0.72 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 88 - HG2 GLU 85 far 2 98 3 - 4.8-7.2 QD2 LEU 86 - HG2 GLU 85 far 0 68 0 - 5.0-6.3 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 7.7-9.8 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 8.7-11.1 QG1 VAL 88 - HG2 GLU 381 far 0 61 0 - 9.4-12.1 Violated in 20 structures by 0.72 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.85: QG1 VAL 88 + HA GLU 85 OK 85 90 100 94 1.6-4.0 2.1/3151=72, 3033/2.5=42...(6) QD1 LEU 93 - HA GLU 85 far 0 96 0 - 7.8-11.2 QG1 VAL 88 - HA GLU 385 far 0 90 0 - 9.1-10.9 QD2 LEU 118 - HA GLU 85 far 0 99 0 - 9.7-11.9 QD1 LEU 118 - HA GLU 85 far 0 98 0 - 9.9-11.3 Violated in 2 structures by 0.03 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.87 A increased from 4.59 A): 1 out of 6 assignments used, quality = 0.89: QG1 VAL 88 + QB GLU 85 OK 89 90 100 98 3.1-5.1 3032/2.5=90, ~3151=63...(5) QG1 VAL 88 - QB GLU 385 far 0 90 0 - 7.7-9.8 QD1 LEU 93 - QB GLU 85 far 0 96 0 - 7.8-11.1 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 8.7-10.6 QD1 LEU 118 - QB GLU 85 far 0 98 0 - 8.9-10.6 Violated in 2 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): 0 out of 6 assignments used, quality = 0.00: HB2 SER 79 - HG2 GLU 81 poor 15 52 90 32 2.5-6.3 344/5.0=26, 342/2911=7 HA SER 79 - HG2 GLU 81 poor 12 52 73 33 4.7-8.1 344/5.0=26, 342/2911=8 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 6.1-7.9 HB2 SER 79 - HG2 GLU 381 far 0 52 0 - 6.2-10.7 HA SER 79 - HG2 GLU 381 far 0 52 0 - 7.8-12.5 HA SER 79 - HG2 GLU 85 far 0 89 0 - 7.8-8.5 Violated in 2 structures by 0.01 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HB2 SER 79 - HG3 GLU 85 far 0 89 0 - 7.7-9.6 HA SER 79 - HG3 GLU 85 far 0 89 0 - 9.3-10.2 Violated in 20 structures by 3.57 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - HG3 GLU 85 far 0 100 0 - 7.0-8.6 Violated in 20 structures by 3.51 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.81: H GLU 85 + HG3 GLU 85 OK 81 83 100 97 2.9-3.7 1085/1.8=76, 2.9/1389=64...(5) H GLN 82 - HG3 GLU 85 far 0 100 0 - 5.4-5.9 H GLU 114 - HG3 GLU 85 far 0 76 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - HG2 GLU 85 far 0 99 0 - 8.2-10.0 Violated in 20 structures by 4.74 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 3 out of 6 assignments used, quality = 0.98: H GLU 85 + HG2 GLU 85 OK 93 96 100 98 2.2-2.8 1085=75, 3037/1.8=62...(6) H GLN 82 + HG2 GLU 85 OK 53 97 98 56 3.8-4.2 1057=48, ~362=10, 3.6/294=6 H GLN 82 + HG2 GLU 81 OK 46 60 85 90 2.5-4.6 1058/1.8=63, 1062/3.0=47...(6) H GLU 85 - HG2 GLU 81 far 0 58 0 - 5.1-7.1 H GLN 82 - HG2 GLU 381 far 0 60 0 - 6.3-10.4 H GLU 85 - HG2 GLU 381 far 0 58 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - QB GLU 85 far 0 99 0 - 5.4-7.1 Violated in 20 structures by 2.42 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.2-2.4 3.5=100 H GLN 82 - QB GLU 85 far 5 100 5 - 4.3-5.1 H GLU 114 - QB GLU 85 far 0 90 0 - 6.3-7.5 H GLN 82 - QB GLU 385 far 0 100 0 - 8.6-11.8 H GLU 85 - QB GLU 385 far 0 65 0 - 8.7-12.0 H GLU 114 - QB GLU 385 far 0 90 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 5.50 A increased from 4.76 A): 0 out of 3 assignments used, quality = 0.00: H GLU 113 - QB GLU 85 lone 9 100 98 9 4.5-5.7 3812/3784=4, 3725/3738=4 H GLY 110 - QB GLU 85 far 0 99 0 - 6.9-8.9 H GLU 113 - QB GLU 385 far 0 100 0 - 8.2-11.4 Violated in 3 structures by 0.01 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 2.7-2.9 2.9=100 H GLN 82 - HA GLU 85 far 0 100 0 - 6.5-7.2 H GLU 114 - HA GLU 85 far 0 76 0 - 7.3-8.9 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 2 structures by 0.00 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.4-2.9 3.0=100 HB3 LEU 89 - HA LEU 86 far 10 100 10 - 3.6-5.7 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 8.8-10.0 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 2.2-2.5 3.2=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 2.3-3.2 3.2=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 5.8-8.2 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 8.1-9.0 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 9.1-11.5 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 7 assignments used, quality = 0.00: QD1 LEU 87 - QD2 LEU 86 far 0 99 0 - 3.3-4.2 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 3.8-5.6 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 6.6-7.5 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 6.9-7.9 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 7.4-10.5 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 8.6-10.2 Violated in 20 structures by 1.05 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 3 out of 14 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 103 + QD2 LEU 122 OK 35 54 83 78 1.8-3.7 2.5/4008=21, 4038=18...(19) HG LEU 87 + QD2 LEU 86 OK 30 100 48 63 2.1-4.0 3.0/3052=30...(9) HG2 ARG 123 - QD2 LEU 122 poor 16 72 43 53 2.1-7.6 2.5/4039=29, 4.2/934=10...(8) HB ILE 100 - QD2 LEU 122 far 0 77 0 - 3.8-7.7 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 4.2-8.8 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 5.2-7.7 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 6.4-8.5 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 7.4-8.2 HB3 GLU 53 - QD2 LEU 422 far 0 58 0 - 7.8-14.4 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 8.1-10.5 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 8.2-9.3 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 9.3-11.2 HB3 GLU 53 - QD2 LEU 122 far 0 58 0 - 9.7-16.8 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 6 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.3-3.2 3.2=100 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 5.1-7.2 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 6.4-8.5 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 8.2-10.2 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.64: HB2 LEU 87 + QD2 LEU 86 OK 64 78 100 81 1.6-2.0 1110/1105=40, 352/2.1=24...(9) QB GLN 107 - QD2 LEU 122 poor 19 76 25 - 2.6-6.3 QG GLU 125 - QD2 LEU 122 far 2 78 3 - 3.8-8.7 HB2 PRO 126 - QD2 LEU 122 far 0 76 0 - 4.7-11.6 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 5.3-7.0 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 5.3-10.1 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 9.8-11.9 HG3 GLU 76 - QD2 LEU 86 far 0 81 0 - 9.9-13.4 Violated in 0 structures by 0.00 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 2.2-2.5 3.2=100 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.8-8.6 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 86 far 0 100 0 - 4.3-5.8 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 6.3-8.2 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 8.3-10.1 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 8.7-11.3 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 9.1-10.5 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 9.4-10.5 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 9.7-10.6 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 9 assignments used, quality = 0.91: HB2 LEU 86 + QD1 LEU 86 OK 91 99 100 92 2.1-2.5 3.2=75, 4.0/3080=22...(10) QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.2-5.4 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 5.6-6.8 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 5.7-7.0 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 8.3-10.1 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 8.5-10.5 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 8.7-11.3 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 9.1-10.5 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 = 0.94: HG3 MET 83 + QD1 LEU 86 OK 94 99 100 95 2.0-3.4 1.8/3058=65, 3.9/3062=56...(5) QG GLU 90 - QD1 LEU 86 far 0 89 0 - 5.6-8.1 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 9.9-11.0 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 4 assignments used, quality = 0.00: HG3 GLU 85 - QD1 LEU 86 far 0 100 0 - 4.7-5.5 HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.7-8.0 HG2 PRO 40 - QD1 LEU 86 far 0 98 0 - 8.5-10.2 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 9.5-12.1 Violated in 20 structures by 1.09 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 98 2.9-4.0 1.8/3056=88, 3.9/3062=67...(4) HD3 ARG 44 - QD1 LEU 86 far 2 97 3 - 5.1-7.3 HB2 CYS 69 - QD1 LEU 86 far 0 87 0 - 6.0-8.1 Violated in 0 structures by 0.00 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 4.74 A increased from 3.99 A): 1 out of 4 assignments used, quality = 0.82: HD3 ARG 78 + QD1 LEU 86 OK 82 83 100 99 3.9-4.8 1.8/3060=94, 2801=71 QB PRO 40 - QD1 LEU 86 far 0 90 0 - 7.1-8.5 HB3 TRP 72 - QD1 LEU 86 far 0 97 0 - 7.5-8.9 HA ARG 44 - QD1 LEU 86 far 0 85 0 - 8.0-9.0 Violated in 3 structures by 0.01 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.23: HD2 ARG 78 + QD1 LEU 86 OK 23 68 45 75 4.2-5.3 1.8/3059=56, 2809=28 HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 6.0-10.8 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 6.7-8.3 HD2 ARG 66 - QD1 LEU 86 far 0 100 0 - 9.3-12.4 Violated in 20 structures by 0.77 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 73 - QD1 LEU 86 far 0 100 0 - 4.7-6.4 HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 9.4-11.3 Violated in 20 structures by 2.00 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.86: HA MET 83 + QD1 LEU 86 OK 86 90 100 96 1.8-3.1 1784/3068=51...(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 5 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 - 5.4-6.6 QE MET 83 - HB3 LEU 86 far 0 100 0 - 5.8-7.0 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.4-3.0 3.0=100 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 4.7-6.7 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.7-8.6 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.32 A increased from 4.07 A): 1 out of 1 assignment used, quality = 0.75: QD2 LEU 73 + HB3 LEU 86 OK 75 83 93 98 3.5-5.2 3068/3.2=66, 3066/3.0=48...(9) Violated in 3 structures by 0.07 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 86 OK 100 100 100 100 2.2-4.4 3068/2.1=97, 3065/3.0=51...(15) Violated in 4 structures by 0.01 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 84 OK 100 100 100 100 1.8-3.7 2.1/2997=68, 1932=58...(22) Violated in 2 structures by 0.03 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.91: QD2 LEU 73 + QD1 LEU 86 OK 91 100 100 91 1.8-3.1 3066/2.1=30...(12) Violated in 2 structures by 0.02 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.73: HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 5.8-7.9 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 9.9-11.5 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 2 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-2.7 4.0=100 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 7.5-8.5 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 0 97 0 - 6.4-8.0 HZ2 TRP 72 - HB3 LEU 86 far 0 78 0 - 6.9-7.7 QE PHE 47 - HB3 LEU 86 far 0 87 0 - 7.6-8.6 Violated in 20 structures by 1.27 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 3.2-3.6 4.0=98, 1096/1.8=80...(13) HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 7.7-8.9 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 0 85 0 - 6.3-7.6 HZ2 TRP 72 - HB2 LEU 86 far 0 93 0 - 6.6-7.7 QE PHE 47 - HB2 LEU 86 far 0 97 0 - 7.8-8.9 Violated in 20 structures by 1.25 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 4.40 A increased from 3.52 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-4.4 3077/2.1=80, 1099/2.1=77...(18) HZ PHE 47 - HG LEU 86 far 0 95 0 - 5.9-7.5 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 8.4-10.0 Violated in 3 structures by 0.00 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 2.0-4.0 1105/2.1=82, 1109=76...(14) Violated in 0 structures by 0.00 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 4.06 A increased from 3.61 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.3-3.9 1098=98, 1099/2.1=68...(15) HZ PHE 47 - QD2 LEU 86 far 14 95 15 - 4.5-5.1 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 3 out of 6 assignments used, quality = 0.99: HZ2 TRP 72 + QD2 LEU 86 OK 91 93 100 98 3.2-3.6 193=85, 194/2.1=55...(7) HH2 TRP 72 + QD2 LEU 86 OK 80 85 100 94 2.8-3.8 2.5/193=64, ~194=37...(8) H ARG 103 + QD2 LEU 122 OK 37 54 75 91 3.5-5.0 3994/2.1=47...(12) H ILE 100 - QD2 LEU 122 poor 14 63 23 - 4.3-8.3 QE PHE 47 - QD2 LEU 86 far 0 97 0 - 4.8-5.3 H GLU 67 - QD2 LEU 86 far 0 98 0 - 8.8-10.5 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 4 assignments used, quality = 0.00: H ARG 124 - QD2 LEU 122 far 14 78 18 - 2.3-6.3 H ARG 108 - QD2 LEU 122 far 0 68 0 - 5.5-9.0 H LEU 73 - QD2 LEU 86 far 0 97 0 - 5.8-7.3 H ARG 78 - QD2 LEU 86 far 0 73 0 - 8.1-9.8 Violated in 18 structures by 1.04 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 4.21 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 3.6-4.2 1099=97, 3077/2.1=76...(14) HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 6.8-7.5 HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.98: HZ2 TRP 72 + QD1 LEU 86 OK 98 98 100 100 4.2-4.7 193/2.1=83, 198/3068=74...(7) QE PHE 47 - QD1 LEU 86 far 0 95 0 - 6.7-7.3 H TRP 72 - QD1 LEU 86 far 0 97 0 - 7.9-9.2 Violated in 2 structures by 0.01 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 3.7-4.5 1109/2.1=100...(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 3.2-4.2 1108=100, 1109/3.0=86...(10) Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.44 A increased from 4.18 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 4.0-4.3 4.6=92, 1108/1.8=87...(7) Violated in 0 structures by 0.00 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.9-2.9 2.9=100 H ILE 100 - HA ARG 103 far 0 67 0 - 7.1-7.8 QE PHE 47 - HA LEU 86 far 0 95 0 - 7.6-8.1 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 7.8-8.4 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 2.9-2.9 3.0=100 HZ PHE 47 - HA LEU 86 far 0 95 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 5.19 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.72: H GLU 90 + HA LEU 86 OK 72 73 100 97 4.7-5.2 408=69, 412/3088=62...(4) Violated in 4 structures by 0.01 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.67 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.92: H LEU 89 + HA LEU 86 OK 92 97 100 95 4.4-5.0 366/3.6=59, 4.0/1888=55...(5) H GLY 127 - HA ARG 103 far 0 34 0 - 6.1-17.3 H GLN 101 - HA ARG 103 far 0 47 0 - 6.7-7.1 H SER 79 - HA LEU 86 far 0 78 0 - 9.9-10.5 Violated in 1 structures by 0.02 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.85: HZ3 TRP 72 + QD2 LEU 87 OK 78 78 100 100 2.4-3.9 215=69, 2.4/204=63...(12) HE3 TRP 72 + QD2 LEU 87 OK 33 99 35 97 2.6-4.9 2.5/215=60, 209/2.1=42...(9) Violated in 1 structures by 0.00 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.71 A increased from 3.30 A): 2 out of 3 assignments used, quality = 1.00: HH2 TRP 72 + QD2 LEU 87 OK 100 100 100 100 2.2-3.8 204=92, 205/2.1=64...(11) QE PHE 47 + QD2 LEU 87 OK 60 65 95 96 3.8-4.3 ~292=37, ~3099=34...(14) H GLU 67 - QD2 LEU 87 far 0 99 0 - 6.4-7.1 Violated in 0 structures by 0.00 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 1.1-3.3 1106=89, 1104/2.1=68...(15) 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 = 0.76: H GLU 90 + QD2 LEU 87 OK 76 100 83 92 5.2-6.5 407/847=79, 405/3093=63 H ALA 63 - QD2 LEU 87 far 0 93 0 - 9.4-10.5 Violated in 13 structures by 0.24 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 1.6-3.6 1123/2.1=81, 364/1106=68...(13) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.57: HE3 TRP 72 + QD1 LEU 87 OK 57 57 100 99 2.8-4.1 8228/2.1=66, 2.5/216=58...(11) Violated in 0 structures by 0.00 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 2 out of 4 assignments used, quality = 1.00: HH2 TRP 72 + QD1 LEU 87 OK 97 97 100 100 2.3-3.9 205=97, 204/2.1=82...(16) QE PHE 47 + QD1 LEU 87 OK 85 85 100 100 1.8-2.1 2.2/8274=70, ~3099=47...(24) HZ2 TRP 72 - QD1 LEU 87 far 11 76 15 - 4.1-5.6 H GLU 67 - QD1 LEU 87 far 0 100 0 - 5.0-5.7 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 2.4-3.3 1104=99, 1106/2.1=73...(14) H ARG 46 - QD1 LEU 87 far 0 60 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 5.50 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.89: H LEU 84 + QD1 LEU 87 OK 89 89 100 100 4.5-5.6 2.9/3123=98, 3.4/3117=91...(10) H CYS 49 - QD1 LEU 87 far 0 100 0 - 7.1-7.8 Violated in 4 structures by 0.01 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 1.4-2.0 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; 4.34 A): 1 out of 3 assignments used, quality = 0.92: HZ PHE 47 + HG LEU 87 OK 92 92 100 100 3.2-4.0 292/2.1=73, 296=67...(11) H LEU 86 - HG LEU 87 far 17 100 18 - 3.6-5.8 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 4.05 A increased from 3.81 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 1.8-3.9 1104/2.1=83, 1106/2.1=79...(13) H ARG 46 - HG LEU 87 far 0 60 0 - 9.0-11.9 Violated in 0 structures by 0.00 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 1.8-4.0 1123/2.1=92, 3093/2.1=88...(12) 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 1.7-2.6 290/1.8=89, 3099/3.0=77...(9) H LEU 86 - HB3 LEU 87 far 0 100 0 - 5.9-6.2 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 3.1-3.9 4.7=89, 3107/1.8=81...(7) Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 4.79 A): 2 out of 3 assignments used, quality = 0.99: H LEU 86 + HB2 LEU 87 OK 95 96 100 100 4.8-5.1 363/1110=83, 1097/3.2=64...(8) HZ PHE 47 + HB2 LEU 87 OK 78 78 100 100 3.5-4.3 3103/1.8=74, 290=72...(9) HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 7.3-7.7 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 = 0.96: H LEU 87 + HB2 LEU 87 OK 96 97 100 100 2.8-3.1 4.1=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 3.7-4.0 1119/1.8=84, 4.7=81...(12) 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 3.7-3.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 84 + QD2 LEU 87 OK 82 100 95 87 2.3-3.3 2.5/3114=33...(13) ?HB3 LEU 73 - QD2 LEU 87 far 7 95 8 - 2.3-4.1 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 5.3-6.5 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 6.6-8.2 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 6.9-10.2 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.13 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.5-1.9 3115/2.1=64, 2.1/3134=57...(25) ?HB3 LEU 73 - QD2 LEU 87 poor 10 39 78 34 2.3-4.1 1777/3134=14...(6) HB3 ARG 44 - QD2 LEU 87 far 0 81 0 - 4.4-6.9 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 6.0-7.5 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 3 out of 7 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD2 LEU 87 OK 34 100 43 81 1.5-4.0 1109/1106=30...(11) HG LEU 84 + QD2 LEU 87 OK 25 92 30 89 2.5-5.3 2.5/3114=47, 2.1/3109=33...(7) QB ARG 48 - QD2 LEU 87 far 0 81 0 - 5.9-8.1 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 6.7-9.1 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 7.5-10.7 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.5 3.2=100 HB VAL 88 + QD2 LEU 87 OK 32 100 48 67 3.5-5.6 3160/3093=33...(5) HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.46 A increased from 3.08 A): 1 out of 11 assignments used, quality = 0.99: QB LEU 84 + QD2 LEU 87 OK 99 100 100 99 2.6-3.9 3117/2.1=61, 2.5/3124=48...(19) QE MET 83 - QD2 LEU 87 far 9 87 10 - 3.9-4.5 HB2 LEU 86 - QD2 LEU 87 far 5 98 5 - 3.9-5.5 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 5.2-8.5 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 5.9-7.4 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 5.9-8.1 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 6.4-9.1 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 6.9-9.5 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 9.1-11.2 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 9.6-10.9 Violated in 3 structures by 0.04 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 3.11 A increased from 2.92 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 73 + QD1 LEU 87 OK 96 99 98 99 2.4-3.4 3110/2.1=57, 1918=33...(22) QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.1-5.9 HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 5.4-6.8 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 7.9-9.4 Violated in 2 structures by 0.02 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 HG LEU 65 - QD1 LEU 87 far 2 63 3 - 3.5-5.4 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): 1 out of 13 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 87 OK 100 100 100 100 2.3-3.6 3114/2.1=74, 2.5/3123=69...(19) QB ARG 48 - QD1 LEU 87 far 0 65 0 - 5.0-6.1 QE MET 83 - QD1 LEU 87 far 0 87 0 - 5.6-6.4 HB2 LEU 86 - QD1 LEU 87 far 0 98 0 - 6.0-6.7 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 6.2-9.5 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 6.4-7.9 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 7.1-8.1 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 8.0-8.8 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 9.2-10.2 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 9.2-11.9 HG3 PRO 109 - QD1 LEU 87 far 0 99 0 - 9.9-10.7 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 84 - QD1 LEU 87 poor 18 92 20 - 3.3-6.0 HG LEU 86 - QD1 LEU 87 far 0 100 0 - 4.0-5.7 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 5.0-6.1 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 6.6-7.4 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 9.0-10.8 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 9.4-10.7 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 9.6-10.8 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 2 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 3.1-3.2 3.2=100 HB VAL 88 + QD1 LEU 87 OK 72 97 100 74 2.5-3.6 4.0/1123=36...(6) Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 2.1-3.3 2.5/3117=53, 318=50...(12) HA LEU 62 - QD1 LEU 87 far 0 81 0 - 5.6-6.6 HA2 GLY 94 - QD1 LEU 87 far 0 100 0 - 7.7-9.1 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 7.8-8.8 HA3 GLY 94 - QD1 LEU 87 far 0 63 0 - 8.9-10.3 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 1.3-2.4 3123/2.1=86, 2.5/3114=78...(18) HA LEU 62 - QD2 LEU 87 far 0 81 0 - 7.3-8.7 HA LEU 45 - QD2 LEU 87 far 0 100 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HG LEU 87 OK 99 99 100 100 1.6-3.9 3115/2.1=97, 3110/2.1=88...(20) ?HB3 LEU 73 - HG LEU 87 poor 11 39 73 39 4.6-6.0 1777/3132=18...(3) HB3 ARG 44 - HG LEU 87 far 4 81 5 - 4.9-7.6 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - HG LEU 87 far 2 100 3 - 3.7-4.7 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 6.3-7.7 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.7-9.4 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 65 - HG LEU 87 far 0 63 0 - 6.3-8.6 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 1.8-3.8 3123/2.1=93, 3124/2.1=82...(13) HA LYS 80 - HG LEU 87 far 0 73 0 - 7.0-8.7 HA LEU 62 - HG LEU 87 far 0 92 0 - 8.2-10.3 HA LEU 45 - HG LEU 87 far 0 100 0 - 9.0-11.5 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 4 assignments used, quality = 0.00: HG LEU 89 - HB2 LEU 87 far 0 97 0 - 7.5-9.4 QD LYS 80 - HB2 LEU 87 far 0 81 0 - 8.8-12.6 HG2 ARG 70 - HB2 LEU 87 far 0 73 0 - 9.8-11.5 Violated in 20 structures by 2.57 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HB2 LEU 87 OK 100 100 100 100 2.7-4.6 3115/3.2=94, 3110/3.2=85...(21) HB3 ARG 44 - HB2 LEU 87 lone 7 92 53 15 5.3-6.9 261/252=14 ?HB3 LEU 73 - HB2 LEU 87 far 3 39 8 - 5.0-7.1 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.96 A increased from 4.41 A): 1 out of 5 assignments used, quality = 0.97: HA LEU 84 + HB2 LEU 87 OK 97 97 100 100 4.1-5.0 3123/3.2=78, 3128/3.0=72...(13) HA ARG 66 - HB2 LEU 87 far 0 65 0 - 7.1-8.0 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 9.0-10.6 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 9.1-9.7 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 10.0-11.0 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 2.8-3.8 3134/2.1=94, 3133/2.1=75...(19) Violated in 0 structures by 0.00 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 4.48 A increased from 3.77 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 100 100 100 100 3.5-4.6 2.1/3115=97, 3134/2.1=94...(19) Violated in 2 structures by 0.01 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD2 LEU 87 OK 100 100 100 100 1.4-2.5 2.1/3110=66, 1780=41...(25) 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 8 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 - 5.3-7.0 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 7.6-10.6 QG1 VAL 88 - HB VAL 388 far 0 100 0 - 9.1-10.6 QD1 LEU 118 - HB VAL 88 far 0 78 0 - 9.9-11.5 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 10.0-17.8 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 10.0-19.0 Violated in 0 structures by 0.00 A. Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.86 A): 1 out of 6 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 - 7.4-8.7 QG2 VAL 88 - QG1 VAL 388 far 0 100 0 - 8.2-8.9 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 9.0-10.4 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 9 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 3.7-5.4 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 6.8-9.5 QG1 VAL 88 - QG2 VAL 388 far 0 100 0 - 8.2-8.9 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 8.9-9.9 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 9.3-10.6 QD2 LEU 118 - QG2 VAL 388 far 0 100 0 - 9.3-11.5 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 5.50 A increased from 4.43 A): 1 out of 8 assignments used, quality = 0.80: QB LEU 84 + HA VAL 88 OK 80 81 100 99 4.8-5.6 3001/3.0=72, 2998/3.2=70...(9) HG LEU 89 - HA VAL 88 far 0 100 0 - 6.6-7.9 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 7.4-8.2 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 8.5-8.9 QD LYS 80 - HA VAL 88 far 0 99 0 - 9.0-12.7 HB2 LEU 62 - HA VAL 388 far 0 87 0 - 9.6-11.1 HG3 PRO 109 - HA VAL 88 far 0 93 0 - 9.7-10.5 Violated in 2 structures by 0.01 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.96 A increased from 4.67 A): 2 out of 7 assignments used, quality = 0.82: HB3 PRO 112 + HA VAL 88 OK 63 63 100 100 4.1-5.0 ~3794=57, ~3777=52...(18) QB ALA 61 + HA VAL 88 OK 52 95 73 76 5.0-6.8 1597/3140=48...(4) QB ARG 66 - HA VAL 88 poor 19 85 23 - 5.0-6.1 HB2 LYS 80 - HA VAL 88 far 0 99 0 - 9.4-12.6 HG LEU 96 - HA VAL 88 far 0 99 0 - 9.7-12.9 QB ARG 66 - HA VAL 388 far 0 85 0 - 9.8-12.8 HB3 PRO 109 - HA VAL 88 far 0 99 0 - 9.8-10.7 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 3 assignments used, quality = 0.96: QD2 LEU 65 + HA VAL 88 OK 96 97 100 100 2.6-4.2 2405/95=66, 291/88=55...(10) HG2 ARG 44 - HA VAL 88 far 0 89 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 2 out of 5 assignments used, quality = 0.97: QD2 LEU 62 + HA VAL 88 OK 96 97 100 100 4.5-5.6 2262/3.2=90, 1133/3.6=51...(11) QD1 LEU 73 + HA VAL 88 OK 30 90 38 89 5.0-6.7 1124/2.9=62, 1103/376=43...(5) QD2 LEU 62 - HA VAL 388 far 0 97 0 - 8.1-9.7 HB3 ARG 44 - HA VAL 88 far 0 100 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG2 VAL 88 far 0 100 0 - 4.4-5.1 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 5 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 - 5.8-6.9 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.1-10.9 HB VAL 88 - QG1 VAL 388 far 0 99 0 - 9.1-10.6 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.75 A increased from 3.52 A): 1 out of 8 assignments used, quality = 0.99: QG ARG 66 + QG2 VAL 88 OK 99 99 100 100 1.7-3.8 2411=70, 2.1/2425=63...(16) HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 6.3-8.3 QG ARG 66 - QG2 VAL 388 far 0 99 0 - 6.3-9.7 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 7.1-8.9 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 7.1-8.0 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 7.2-8.1 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 8.5-9.6 Violated in 5 structures by 0.02 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.98 A increased from 3.18 A): 3 out of 7 assignments used, quality = 0.98: QB ARG 66 + QG2 VAL 88 OK 95 95 100 100 2.1-4.2 2425=93, 2.5/8234=84...(17) HG LEU 84 + QG2 VAL 88 OK 44 60 95 78 2.9-4.6 ~2998=38, ~3001=38...(5) HG3 PRO 112 + QG2 VAL 88 OK 20 68 30 99 3.9-5.4 1.8/3149=75, 3777/2.1=53...(11) HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 4.9-6.6 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 5.3-7.8 QB ARG 66 - QG2 VAL 388 far 0 95 0 - 7.1-9.8 HG3 PRO 112 - QG2 VAL 388 far 0 68 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.40 A increased from 3.20 A): 1 out of 13 assignments used, quality = 0.74: HB2 LEU 65 + QG1 VAL 88 OK 74 78 100 94 1.6-3.8 1.8/2364=53, 3.2/8282=46...(11) QB GLU 76 - QG1 VAL 77 poor 19 77 25 - 3.7-5.8 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 6.5-7.7 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 6.7-9.0 QG PRO 75 - QG1 VAL 77 far 0 86 0 - 7.1-7.8 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 7.1-9.5 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 7.9-8.8 HB3 GLU 81 - QG1 VAL 388 far 0 60 0 - 7.9-10.6 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 8.7-11.0 QB ARG 70 - QG1 VAL 388 far 0 97 0 - 9.4-12.6 HB2 LEU 65 - QG1 VAL 388 far 0 78 0 - 9.6-11.9 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 9.8-10.7 HB3 GLN 101 - QG1 VAL 88 far 0 87 0 - 10.0-12.6 Violated in 4 structures by 0.04 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.79 A increased from 3.19 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 66 + QG1 VAL 88 OK 100 100 100 100 2.0-4.2 2426=95, 2425/2.1=64...(20) HG2 GLN 91 - QG1 VAL 88 far 0 87 0 - 5.0-6.5 QB ARG 66 - QG1 VAL 388 far 0 100 0 - 5.8-8.3 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 6.8-9.7 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 6.9-7.9 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.9-10.3 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 9.7-11.4 HB2 LYS 80 - QG1 VAL 388 far 0 89 0 - 9.9-12.4 Violated in 3 structures by 0.03 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 4.24 A increased from 3.77 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 62 + QG2 VAL 88 OK 100 100 100 100 3.3-4.3 8196/2.1=95...(12) QD1 LEU 73 + QG2 VAL 88 OK 73 99 95 78 3.2-4.6 1124/1121=44...(7) QD2 LEU 62 - QG2 VAL 388 far 0 100 0 - 6.0-7.6 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 7.7-9.2 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 = 1.00: HG2 PRO 112 + QG2 VAL 88 OK 100 100 100 100 2.5-4.1 3789/2.1=64, ~3777=53...(12) HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 8.4-9.7 Violated in 1 structures by 0.01 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.62: HD2 ARG 66 + QG2 VAL 88 OK 62 96 65 99 1.8-5.9 2.5/8230=72, 3.3/2425=56...(13) HA CYS 69 - QG2 VAL 88 far 0 92 0 - 4.7-5.7 HB2 PHE 92 - QG2 VAL 88 far 0 100 0 - 5.4-6.2 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 5.8-9.3 HD2 ARG 66 - QG2 VAL 388 far 0 96 0 - 6.3-12.7 Violated in 9 structures by 0.61 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.93: HA GLU 85 + QG2 VAL 88 OK 93 100 100 93 1.8-3.6 3032/2.1=66...(6) HA ALA 63 - QG2 VAL 88 far 0 63 0 - 4.8-7.1 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.8-8.0 HA GLU 114 - QG2 VAL 388 far 0 93 0 - 7.4-10.3 HA ALA 63 - QG2 VAL 388 far 0 63 0 - 7.5-11.3 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: H GLY 128 - HB2 PRO 126 lone 2 89 40 5 2.2-7.1 2.5/586=5 H ARG 70 - HB VAL 88 far 0 96 0 - 5.7-8.5 H ALA 115 - HB VAL 88 far 0 100 0 - 7.8-10.2 H GLY 121 - HB2 PRO 126 far 0 80 0 - 8.8-18.1 Violated in 13 structures by 0.74 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.95: HZ PHE 47 + HA VAL 88 OK 95 96 100 100 2.3-3.4 88=91, 2.2/95=67...(9) H LEU 86 - HA VAL 88 far 0 100 0 - 6.3-6.9 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 5 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 1.7-2.6 95=96, 2.2/88=85...(14) HH2 TRP 72 - HA VAL 88 far 0 63 0 - 5.2-6.4 H GLU 67 - HA VAL 88 far 0 87 0 - 6.0-7.0 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 7.4-8.8 H TRP 72 - HA VAL 88 far 0 73 0 - 9.2-10.4 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 2 assignments used, quality = 0.98: H GLN 91 + HA VAL 88 OK 98 99 100 99 3.2-3.7 1159/3.2=66, 85/88=65...(6) H ALA 115 - HA VAL 88 far 0 76 0 - 9.4-9.9 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 - 6.8-7.6 H ALA 116 - HA VAL 88 far 0 93 0 - 9.6-10.3 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 2.9=100 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.91: H PHE 92 + HA VAL 88 OK 91 92 100 99 3.0-3.5 1169/3.2=70, 413/3155=63...(8) 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 4 assignments used, quality = 0.80: H LEU 89 + HB VAL 88 OK 80 81 100 100 2.1-4.3 4.4=100 H LEU 68 - HB VAL 88 far 0 90 0 - 5.7-9.0 H ALA 116 - HB VAL 88 far 0 76 0 - 8.7-10.3 H ALA 116 - HB VAL 388 far 0 76 0 - 9.5-12.2 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 2.4-3.3 4.0=93, 3161/2.1=82...(8) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.3-2.4 1121=92, 2.9/676=55...(13) 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 2.5-4.2 944=97, 3.0/8234=80...(15) H ARG 66 - QG2 VAL 388 far 0 97 0 - 9.9-12.3 Violated in 2 structures by 0.02 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 2.1-4.0 4.2=100 H LEU 68 - QG2 VAL 88 far 0 73 0 - 5.1-6.4 H SER 79 - QG2 VAL 88 far 0 100 0 - 9.0-10.0 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 5 assignments used, quality = 0.99: QE PHE 47 + QG2 VAL 88 OK 98 98 100 100 2.1-3.9 316=96, 2762/2.1=59...(15) H GLU 67 + QG2 VAL 88 OK 46 97 48 99 4.0-5.7 3.5/8234=68, 952/2425=52...(13) HH2 TRP 72 - QG2 VAL 88 far 0 83 0 - 4.9-6.0 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 6.5-7.6 H GLU 67 - QG2 VAL 388 far 0 97 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 5.21 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.87: QD PHE 47 + QG2 VAL 88 OK 87 87 100 100 4.1-5.2 2.2/316=94, 2761/2.1=72...(9) Violated in 5 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 2.0-3.6 4.2=82, 1130/2.1=68...(12) H LEU 68 - QG1 VAL 88 far 0 90 0 - 5.5-7.3 H SER 79 - QG1 VAL 77 far 0 95 0 - 5.6-7.4 H ALA 116 - QG1 VAL 88 far 0 76 0 - 6.2-7.0 H ALA 116 - QG1 VAL 388 far 0 76 0 - 7.4-9.6 H LEU 68 - QG1 VAL 388 far 0 90 0 - 9.7-13.6 H SER 79 - QG1 VAL 88 far 0 96 0 - 9.9-12.0 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 1 assignment used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 2.5-3.8 4.1=90, 3161/2.1=82...(13) 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 6 assignments used, quality = 0.93: HB2 PHE 92 + HA LEU 89 OK 93 100 100 93 2.2-3.0 3185/856=55, 2.7/3192=45...(6) HD2 ARG 66 - HA LEU 89 far 0 89 0 - 6.3-12.2 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 7.4-8.4 HE2 LYS 80 - HA GLN 382 far 0 52 0 - 8.6-13.8 HD2 ARG 66 - HA LEU 389 far 0 89 0 - 8.8-12.2 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 8.9-12.5 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 8 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 84 +?HB3 LEU 73 OK 24 51 98 49 2.1-3.1 3067/1781=45, 2573/2582=6 QD1 LEU 87 -?HB3 LEU 73 far 1 51 3 - 4.2-5.6 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.2-6.7 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 5.7-6.5 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 11 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HG2 ARG 70 -?HB3 LEU 73 far 5 51 10 - 4.3-6.7 QD LYS 80 -?HB3 LEU 73 far 4 51 8 - 4.1-8.4 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 5.8-7.9 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 5.8-7.5 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 6.5-7.8 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 7.7-10.7 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 4.6-8.5 HG3 GLU 85 - HB3 LEU 89 far 0 96 0 - 4.7-6.2 QB GLN 107 - HB3 LEU 89 far 0 63 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 5.9-7.2 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 6.7-8.2 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 7.3-10.9 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 6.7-12.2 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 7.4-8.6 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 8.4-10.1 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 6.4-7.9 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 6.5-7.8 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.4-3.0 3.0=100 HG3 GLU 114 - HG LEU 89 far 5 99 5 - 3.7-8.8 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 5.4-7.8 QB GLN 107 - HG LEU 89 far 0 81 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.95 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 62 + HA LEU 89 OK 95 100 100 96 4.1-5.1 147/3192=57, 1133/3.0=56...(7) QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.2-8.6 QD2 LEU 62 - HA LEU 389 far 0 100 0 - 7.5-8.6 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 8.1-9.8 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 8.9-10.4 Violated in 2 structures by 0.01 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.3-3.2 3.2=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 5.6-6.9 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 6.8-9.0 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 7.2-10.8 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 8.8-14.5 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 10 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 2.1-2.5 3.1=93, 3.0/749=34...(15) HG3 PRO 109 - QD1 LEU 89 far 0 96 0 - 3.7-5.6 HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 5.1-6.3 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.5-8.4 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.7-8.4 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 7.1-8.1 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 8.6-11.0 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 9.2-13.6 QD LYS 80 - QD1 LEU 389 far 0 100 0 - 9.7-13.4 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 7 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.0-2.4 3.2=100 HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 4.3-6.6 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 4.8-7.2 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 4.9-9.5 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 6.6-8.4 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 8.6-10.1 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 - HG LEU 89 far 0 81 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 2 out of 12 assignments used, quality = 0.97: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.3-3.2 3.2=100 HG3 GLU 114 + QD2 LEU 89 OK 22 99 35 63 3.6-5.6 3863/3199=29...(4) QB GLN 107 - QD2 LEU 89 far 0 81 0 - 5.9-6.8 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 6.2-11.5 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 6.3-7.6 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 6.8-11.8 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 7.7-9.6 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 8.6-10.1 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 9.2-12.7 HB2 GLN 64 - QD2 LEU 45 far 0 98 0 - 9.5-11.9 HG3 GLU 67 - QD2 LEU 389 far 0 73 0 - 9.5-12.8 HG3 GLU 67 - QD2 LEU 45 far 0 70 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 3 out of 10 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 80 81 100 99 2.3-3.2 3.1=77, 3.0/764=43...(13) HG3 PRO 109 + QD2 LEU 89 OK 30 96 100 31 2.3-3.4 1682/1680=17...(3) HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 6.1-9.6 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 6.7-7.7 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 6.8-7.7 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 7.4-11.7 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 7.5-8.3 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 2.99 A): 1 out of 6 assignments used, quality = 0.96: HB3 LEU 89 + QD2 LEU 89 OK 96 100 100 96 2.1-3.2 3.2=82, 3.0/856=48...(6) HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 4.7-9.5 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 6.2-8.1 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 7.0-12.9 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 7.8-8.6 Violated in 1 structures by 0.01 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.97: HB2 PHE 92 + QD2 LEU 89 OK 97 100 100 97 2.6-4.1 3168/856=65, 2.7/3200=52...(9) HB2 CYS 49 - QD2 LEU 45 poor 17 83 20 - 3.1-8.2 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.4-9.8 HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 7.5-10.8 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 7.5-12.7 Violated in 0 structures by 0.00 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 2.1-4.4 1145=83, 3.6/363=80...(6) H GLY 94 - HG LEU 89 far 0 98 0 - 7.3-10.1 H ALA 117 - HG LEU 89 far 0 99 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 3.7-4.6 3196/2.1=94, 5.3=93...(10) H ALA 116 - HG LEU 89 far 0 100 0 - 6.0-9.0 Violated in 0 structures by 0.00 A. Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.1-3.1 4.0=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.1-3.0 4.0=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 2 out of 5 assignments used, quality = 0.88: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.9-2.9 2.9=100 H GLU 85 + HA GLN 82 OK 50 75 83 82 3.9-4.4 385=57, 356/3.6=35...(4) H GLU 85 - HA LEU 89 far 0 96 0 - 7.1-8.1 H LEU 118 - HA LEU 89 far 0 65 0 - 9.1-10.2 H GLN 82 - HA GLN 382 far 0 76 0 - 9.2-13.8 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 4 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 - 5.7-6.6 H LEU 89 - HA GLN 82 far 0 83 0 - 8.3-9.0 H GLN 59 - HA LEU 89 far 0 85 0 - 9.7-11.0 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 5 assignments used, quality = 0.97: QD PHE 92 + HA LEU 89 OK 97 98 100 99 3.3-4.6 2.7/3168=87, 147/3177=58...(8) HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.2-7.9 HE22 GLN 59 - HA LEU 389 far 0 100 0 - 7.3-14.8 H LEU 96 - HA LEU 89 far 0 68 0 - 9.0-10.1 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.94: HA SER 111 + QD1 LEU 89 OK 94 96 100 98 1.8-3.7 3737=88, 2.9/3194=55...(6) 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 2 assignments used, quality = 1.00: H SER 111 + QD1 LEU 89 OK 100 100 100 100 2.5-4.1 1264=81, 2.9/3193=67...(8) H GLN 107 - QD1 LEU 89 far 0 99 0 - 7.3-9.8 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 3 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 2.4-4.0 4.7=93, 690/2.1=89...(12) H LEU 93 - QD1 LEU 89 poor 5 60 38 23 4.4-7.0 3197/2.1=23 H LEU 62 - QD1 LEU 89 far 0 92 0 - 8.9-10.6 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 2 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.4-4.2 4.7=70, 1131/3.2=69...(9) H ALA 116 - QD1 LEU 89 far 0 100 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 1.9-4.0 690=82, 3.0/764=73...(11) H LEU 93 + QD2 LEU 89 OK 35 83 73 59 3.5-4.8 444/3185=37, 4.9/3200=28...(4) H LEU 62 - QD2 LEU 89 far 0 99 0 - 6.6-8.8 H GLN 64 - QD2 LEU 389 far 0 92 0 - 9.3-10.5 H LEU 62 - QD2 LEU 389 far 0 99 0 - 9.3-12.4 H GLN 64 - QD2 LEU 89 far 0 92 0 - 9.5-11.7 Violated in 1 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 6 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 4.0-4.3 3.0/856=89, 4.7=84...(10) H ALA 116 + QD2 LEU 89 OK 36 100 38 95 4.5-5.7 982/1680=55, 565/1287=52...(6) H GLN 59 - QD2 LEU 89 far 0 85 0 - 8.3-10.6 H GLN 101 - QD2 LEU 89 far 0 96 0 - 8.6-11.0 H LEU 68 - QD2 LEU 45 far 0 98 0 - 9.5-11.9 H GLN 59 - QD2 LEU 389 far 0 85 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + QD2 LEU 89 OK 99 100 100 99 1.7-2.1 1264/2.1=87, ~3737=49...(8) H GLN 107 - QD2 LEU 89 far 0 99 0 - 6.9-8.1 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 5 assignments used, quality = 0.96: QD PHE 92 + QD2 LEU 89 OK 96 97 100 99 2.4-5.0 2.7/3185=82...(10) HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 6.4-9.4 H LEU 96 - QD2 LEU 89 far 0 99 0 - 7.6-9.3 HE22 GLN 59 - QD2 LEU 389 far 0 93 0 - 8.0-14.3 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 8.4-11.6 Violated in 2 structures by 0.01 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-2.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.84: HA LEU 87 + QB GLU 90 OK 84 100 100 84 2.5-3.4 407/1143=78, 120/3205=24 HA GLU 41 - QB GLU 90 far 0 68 0 - 9.6-11.9 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 3 assignments used, quality = 0.77: QE PHE 47 + QB GLU 90 OK 56 81 100 70 4.2-5.4 98/4.0=54, 425/1164=34 HH2 TRP 72 + QB GLU 90 OK 48 99 88 56 4.8-6.1 120/3204=55 HZ2 TRP 72 - QB GLU 90 far 0 71 0 - 6.1-7.8 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 2 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.0-2.5 3.4=100 H GLY 94 - QB GLU 90 far 0 90 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.7-2.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.87: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.9 3.0=100 H GLY 94 - HA GLU 90 far 0 97 0 - 5.7-6.4 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 3 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 7.1-9.6 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 9.0-12.6 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 9.1-12.1 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 3 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 - 4.8-6.5 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 2.1-2.2 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 5.0-6.0 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 3.0-4.5 8284=98, 2.1/8296=97...(10) QD1 LEU 87 + HG2 GLN 91 OK 63 85 100 75 3.8-4.7 3215/1.8=43, 3218/2.5=31...(4) QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 7.6-9.1 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 7.7-8.7 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.5-9.7 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 3 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.6-3.2 8296=100, 8294/1.8=88...(9) HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 2 out of 6 assignments used, quality = 0.92: QD1 LEU 87 + HG3 GLN 91 OK 75 95 100 80 4.0-4.8 292/295=37, 3213/1.8=29...(5) QD1 LEU 65 + HG3 GLN 91 OK 67 100 68 100 1.8-5.6 8284/1.8=87, 2.1/3216=87...(10) QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 6.8-9.9 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 6.9-8.9 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.5-3.2 8296/1.8=89, 8294=72...(11) HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 5.6-10.1 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 3 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 1.7-3.5 8296/2.5=95, 8294/2.5=92...(13) HG2 ARG 44 - QB GLN 91 far 2 99 3 - 5.3-7.8 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 2.3-3.6 8284/2.5=79, 2.1/3217=73...(13) QD1 LEU 87 + QB GLN 91 OK 74 85 100 87 2.6-3.4 3215/2.5=38, 292/288=32...(7) QD2 LEU 89 - QB GLN 91 far 0 81 0 - 5.5-6.3 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 6.9-8.6 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 5.43 A increased from 4.57 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HA GLN 91 OK 100 100 100 100 4.4-5.3 1170/3.6=88, 8284/3.8=75...(9) QD1 LEU 87 + HA GLN 91 OK 80 85 100 95 5.1-6.0 292/87=69, 3215/3.8=37...(6) QD2 LEU 89 - HA GLN 91 far 2 81 3 - 5.7-6.8 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.76 A increased from 4.01 A): 1 out of 5 assignments used, quality = 0.92: HA2 GLY 94 + HA GLN 91 OK 92 100 100 92 3.6-4.8 2.9/1861=75, 3.5/1860=49...(4) HA LEU 93 - HA GLN 91 far 0 100 0 - 6.1-6.5 HA LEU 62 - HA GLN 91 far 0 65 0 - 7.4-9.0 HA LEU 45 - HA GLN 91 far 0 98 0 - 7.9-9.7 HA LEU 84 - HA GLN 91 far 0 98 0 - 9.7-10.5 Violated in 2 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): 1 out of 8 assignments used, quality = 0.21: HA2 GLY 94 + HG2 GLN 91 OK 21 73 95 30 4.8-6.2 3220/3.8=29 HA LEU 62 - HG2 GLN 91 far 5 100 5 - 5.8-7.8 HA3 GLY 94 - HG2 GLN 91 far 0 99 0 - 6.5-7.8 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 6.9-8.7 HA ARG 66 - HG2 GLN 91 far 0 85 0 - 7.1-8.5 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 7.6-8.9 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 8.2-9.3 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 9.1-10.2 Violated in 12 structures by 0.14 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 2.1-4.0 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 2 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 3.1-4.1 3.5=100 HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-4.0 3.5=100 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 4.0-5.6 8281/2394=86...(10) QD2 LEU 62 - HA PHE 392 far 0 97 0 - 7.7-8.8 QD1 LEU 73 - HA PHE 92 far 0 99 0 - 8.9-10.5 Violated in 2 structures by 0.00 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + HA PHE 92 OK 99 99 100 100 1.8-3.6 2.1/2394=92, 1171/2.9=61...(22) 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 4 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 1.5-1.9 2394=100, 1170/2.9=49...(21) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.1-6.5 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 5.7-6.5 QD1 LEU 84 - HA PHE 92 far 0 93 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 - HA PHE 92 far 0 100 0 - 6.1-7.0 QG2 ILE 100 - HA PHE 92 far 0 60 0 - 6.9-9.8 QD1 ILE 100 - HA PHE 92 far 0 98 0 - 8.1-11.0 QD2 LEU 86 - HA PHE 92 far 0 85 0 - 9.3-9.8 Violated in 20 structures by 2.23 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 3.0-3.8 3.0/449=63, 1716=62...(17) QG ARG 48 - HA PHE 92 far 0 92 0 - 6.5-9.0 QG ARG 66 - HA PHE 92 far 0 96 0 - 7.7-9.6 QG ARG 66 - HA PHE 392 far 0 96 0 - 9.6-13.4 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 9 assignments used, quality = 0.99: QD1 LEU 65 + HB3 PHE 92 OK 99 99 100 100 1.6-2.1 2394/3.0=75, 8286/1.8=67...(15) QD2 LEU 89 + HB3 PHE 92 OK 23 76 38 82 4.0-5.4 3185/1.8=58, 3200/2.7=39...(4) QD1 LEU 87 - HB3 PHE 47 poor 12 47 25 - 4.4-5.4 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 5.5-6.2 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 7.1-7.9 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 7.7-8.8 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 9.2-10.3 QD1 LEU 65 - HB3 PHE 392 far 0 99 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PHE 92 OK 100 100 100 100 2.8-3.4 8286=84, 2394/3.0=77...(15) QD2 LEU 89 + HB2 PHE 92 OK 90 90 100 99 2.6-4.1 3185=90, 856/3168=60...(9) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 5.7-6.6 QD1 LEU 84 - HB2 PHE 92 far 0 93 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 9 assignments used, quality = 0.85: QB ALA 95 + HB3 PHE 92 OK 73 73 100 100 4.4-5.4 3232/3.0=73...(12) QB ALA 43 + HB3 PHE 47 OK 43 47 100 92 3.2-4.3 2504/2508=70...(7) HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.0-8.3 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 6.6-8.5 QG ARG 66 - HB3 PHE 392 far 0 100 0 - 8.1-11.4 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 8.9-10.3 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 9.1-10.5 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 9.2-10.2 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 9 assignments used, quality = 1.00: HB2 LEU 65 + HB3 PHE 92 OK 99 99 100 100 3.0-5.0 3.2/3233=63, ~8286=48...(15) QB ARG 46 + HB3 PHE 47 OK 54 54 100 99 3.9-4.4 677/675=79, 2505/2508=70...(5) HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 5.8-8.1 HB2 LEU 93 - HB3 PHE 92 far 0 97 0 - 5.9-6.4 HB3 GLU 113 - HB3 PHE 392 far 0 78 0 - 7.3-12.3 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 8.6-9.5 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 8.6-9.9 HB3 GLN 101 - HB3 PHE 92 far 0 97 0 - 8.9-11.7 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 8.9-10.4 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 7 assignments used, quality = 0.97: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 2.6-4.0 2308/2.7=85, 3238/1.8=81...(15) HB3 ARG 44 + HB3 PHE 47 OK 23 48 60 81 4.9-5.7 3.0/1809=53, ~1810=47...(4) QD1 LEU 73 - HB3 PHE 47 poor 13 65 20 - 5.2-8.0 QD2 LEU 62 - HB3 PHE 392 far 0 97 0 - 6.5-7.4 QD1 LEU 73 - HB3 PHE 92 far 0 99 0 - 8.5-10.2 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 3.8-5.2 2308/2.7=85, 3237/1.8=63...(16) QD2 LEU 62 - HB2 PHE 392 far 0 97 0 - 7.5-8.5 QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 9.2-10.9 Violated in 2 structures by 0.03 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 2 out of 7 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 2.3-3.2 3.7=100 HE22 GLN 59 + HA PHE 392 OK 27 100 73 37 3.7-11.8 8289/2394=13...(5) H LEU 96 - HA PHE 92 far 0 87 0 - 5.0-6.1 HZ PHE 92 - HA PHE 92 far 0 71 0 - 6.1-6.5 H PHE 50 - HA PHE 92 far 0 78 0 - 6.4-7.7 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 8.6-11.1 HZ PHE 92 - HA PHE 392 far 0 71 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.65 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 50 + HA PHE 92 OK 97 99 100 98 3.4-4.8 284/2394=66, 281/3229=65...(6) Violated in 1 structures by 0.01 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.99: H ALA 95 + HA PHE 92 OK 98 98 100 100 3.3-3.7 449=97, 3.0/3232=76...(10) HE21 GLN 59 + HA PHE 392 OK 30 100 73 41 4.7-11.6 1.7/3239=21, ~3244=13...(4) HE21 GLN 101 - HA PHE 92 far 0 100 0 - 5.9-8.2 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 7.1-9.2 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 8.8-10.5 HE21 GLN 64 - HA PHE 392 far 0 60 0 - 9.5-14.3 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 5 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 86 90 100 95 3.7-4.7 887/2394=51...(12) H GLN 64 - HA PHE 92 far 0 99 0 - 6.1-7.4 H GLN 64 - HA PHE 392 far 0 99 0 - 8.9-13.5 H LEU 62 - HA PHE 392 far 0 90 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.6-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.6 2.7=100 HE22 GLN 59 + HB3 PHE 392 OK 35 96 80 45 4.3-12.3 3239/3.0=15, 1.7/3245=14...(5) H LEU 96 - HB3 PHE 92 far 0 98 0 - 6.8-7.6 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 7.4-10.3 QD PHE 92 - HB3 PHE 392 far 0 99 0 - 9.1-11.2 HE22 GLN 59 - HB3 PHE 347 far 0 60 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 3 out of 8 assignments used, quality = 0.90: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.2 4.0=100 H ALA 95 + HB3 PHE 92 OK 61 68 90 99 5.3-5.9 449/3.0=59, 439/4.6=52...(8) HE21 GLN 59 + HB3 PHE 392 OK 36 78 90 51 4.6-12.1 1.7/3244=24, ~3239=14...(4) HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 7.5-9.7 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 7.8-10.2 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 8.1-10.3 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 9.7-13.2 H ALA 95 - HB3 PHE 47 far 0 38 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.99: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 3.9-4.1 4.6=93, 444/1.8=93...(11) H LEU 62 + HB3 PHE 92 OK 64 71 100 90 3.8-4.6 2313/3237=33, 106/2.7=32...(10) H GLN 64 - HB3 PHE 92 far 0 90 0 - 6.5-8.1 H GLN 64 - HB3 PHE 47 far 0 54 0 - 8.2-9.9 H GLN 64 - HB3 PHE 392 far 0 90 0 - 8.4-11.9 H LEU 62 - HB3 PHE 392 far 0 71 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.6-2.8 4.0=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.8 2.7=100 HE22 GLN 59 - HB2 PHE 392 far 0 96 0 - 5.7-14.0 H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.7-7.3 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.96: H LEU 93 + HB2 PHE 92 OK 96 97 100 100 2.4-2.9 444=95, 440/2.7=72...(11) H LEU 62 - HB2 PHE 92 far 4 71 5 - 4.9-6.2 H GLN 64 - HB2 PHE 92 far 0 90 0 - 8.2-9.7 H GLN 64 - HB2 PHE 392 far 0 90 0 - 9.5-12.1 H LEU 62 - HB2 PHE 392 far 0 71 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.3-2.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.3-3.2 3.2=100 QD1 LEU 89 - HB3 LEU 93 far 0 71 0 - 5.1-8.9 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.93: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.1-3.2 3.2=100 QB ALA 115 - QD1 LEU 93 poor 14 78 30 60 2.1-4.5 1682/3270=23...(8) HG LEU 62 - QD1 LEU 93 far 0 97 0 - 7.3-11.9 HG LEU 62 - QD1 LEU 393 far 0 97 0 - 9.2-14.0 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 4 assignments used, quality = 0.95: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.3-3.2 3.2=95, 3.0/881=47...(11) QB ALA 115 + QD2 LEU 93 OK 29 78 60 61 2.3-4.3 1688/3290=20...(7) HG LEU 62 - QD2 LEU 93 far 0 97 0 - 6.6-10.9 HG LEU 62 - QD2 LEU 393 far 0 97 0 - 9.3-12.6 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 4 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.2 3.2=100 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 5.7-7.6 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 6.1-8.8 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 8 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLN 101 - HB3 LEU 93 far 14 95 15 - 1.9-5.7 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 5.8-7.7 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 8.1-10.0 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 8.5-11.6 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 8.6-9.6 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 8.7-10.4 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 10.0-12.0 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 5 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 5.8-7.7 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 6.9-9.2 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 7.6-10.6 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 7.8-10.2 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 LEU 93 OK 100 100 100 100 4.0-5.1 3318/3.2=93, 3332/3.0=91...(11) Violated in 1 structures by 0.01 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 5.07 A increased from 4.78 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 3.1-5.4 2.1/3332=100...(12) Violated in 1 structures by 0.02 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.8-2.8 3332=100, 3318/881=63...(15) 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 4 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 - 8.3-13.3 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 1 out of 4 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 0 87 0 - 4.5-8.2 HG LEU 73 - QG PRO 75 far 0 96 0 - 4.8-8.9 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 - QG PRO 75 far 0 63 0 - 8.0-9.6 Violated in 20 structures by 2.06 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HG LEU 93 OK 100 100 100 100 3.6-4.4 3318/2.1=99, 3332/389=72...(9) Violated in 0 structures by 0.00 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 4.67 A increased from 3.73 A): 1 out of 7 assignments used, quality = 0.97: HG3 PRO 109 + QD2 LEU 93 OK 97 100 100 97 3.2-4.7 3270/2.1=90, ~3275=53...(5) HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 6.0-10.9 HG LEU 89 - QD2 LEU 93 far 0 83 0 - 6.1-8.5 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 6.3-7.6 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 7.7-10.3 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 8.1-11.7 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 8.2-9.2 Violated in 2 structures by 0.00 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 2 out of 9 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.5-3.2 3.2=100 HB3 GLN 101 + QD2 LEU 93 OK 43 83 85 61 1.9-4.3 4065/3318=30...(6) HG LEU 118 - QD2 LEU 93 far 0 100 0 - 4.5-6.3 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 5.4-6.8 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 6.1-7.6 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 6.4-8.9 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 6.9-10.0 HB3 GLU 125 - QD2 LEU 93 far 0 100 0 - 7.8-14.0 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 9.3-12.3 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 9 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 - 4.8-6.0 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 5.4-6.6 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 7.4-10.3 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 7.7-8.9 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 7.8-11.5 HB3 GLU 60 - QD2 LEU 93 far 0 100 0 - 8.0-11.8 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 8.1-8.9 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 3.99 A): 2 out of 8 assignments used, quality = 0.94: HG2 GLN 101 + QD2 LEU 93 OK 83 100 100 83 1.7-3.9 3503/3318=50...(7) QG GLN 105 + QD2 LEU 93 OK 62 68 93 99 2.2-4.7 3599/2.1=58, 3.5/3278=53...(11) HB2 PRO 58 - QD2 LEU 93 far 4 85 5 - 4.2-6.3 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 6.6-9.3 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 8.1-9.3 HG2 GLU 67 - QD2 LEU 393 far 0 100 0 - 8.4-14.5 HG3 GLU 60 - QD2 LEU 393 far 0 83 0 - 8.5-10.8 HG3 GLU 60 - QD2 LEU 93 far 0 83 0 - 9.0-11.7 Violated in 1 structures by 0.00 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.89 A increased from 3.46 A): 1 out of 8 assignments used, quality = 0.87: HG3 PRO 109 + QD1 LEU 93 OK 87 100 100 87 2.7-3.9 2.3/3275=58, 3266/2.1=52...(6) HG LEU 89 - QD1 LEU 93 far 4 83 5 - 3.6-7.4 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.7-7.9 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 7.2-9.4 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 7.4-12.0 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 8.5-12.8 QB LEU 84 - QD1 LEU 93 far 0 100 0 - 9.4-12.2 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 10.0-12.5 Violated in 1 structures by 0.00 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 9 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 99 2.0-2.6 3.2=88, 3.0/877=35...(11) HB3 GLN 101 - QD1 LEU 93 poor 15 99 45 34 3.0-5.4 3267/2.1=14, ~3269=10...(5) HB VAL 104 - QD1 LEU 93 far 0 78 0 - 4.4-5.4 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 5.1-7.4 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 6.5-8.4 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 6.6-10.5 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 7.7-9.2 HB3 GLU 125 - QD1 LEU 93 far 0 99 0 - 9.1-15.7 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 9.6-12.7 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 8 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.6-5.8 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 6.5-8.0 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 8.4-10.5 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 8.9-11.9 HB3 GLU 60 - QD1 LEU 393 far 0 100 0 - 9.2-12.6 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 10.0-11.2 HB3 GLU 60 - QD1 LEU 93 far 0 100 0 - 10.0-13.6 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 5 assignments used, quality = 0.74: QG GLN 105 + QD1 LEU 93 OK 67 68 100 98 1.7-3.8 3.5/3279=51, 3599=46...(10) HG2 GLN 101 + QD1 LEU 93 OK 23 100 38 61 2.9-6.0 3269/2.1=37...(5) HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 6.0-8.9 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 6.8-8.3 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.58 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 95 + HA LEU 93 OK 97 100 100 97 4.1-4.8 1177/3.6=56...(10) QG ARG 48 - HA LEU 93 far 0 100 0 - 7.6-10.2 Violated in 2 structures by 0.02 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.33 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.81: HD3 PRO 109 + QD1 LEU 93 OK 81 87 100 93 3.3-4.2 2.3/3270=80, ~3266=43...(5) Violated in 0 structures by 0.00 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 109 - QD2 LEU 93 far 5 71 8 - 4.7-5.7 Violated in 20 structures by 0.96 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 0 out of 4 assignments used, quality = 0.00: HA PHE 92 - HB2 LEU 93 poor 14 63 78 28 5.5-6.0 3.7/144=20, 435/3280=9 HA GLU 90 - HB2 LEU 93 lone 1 89 100 1 3.4-4.6 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 9.0-10.9 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 9.8-11.6 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): 1 out of 10 assignments used, quality = 0.90: HA GLN 105 + QD2 LEU 93 OK 90 93 100 97 2.8-4.0 3279/2.1=66, 2.9/3295=46...(8) HA ALA 115 - QD2 LEU 93 poor 15 76 20 - 3.8-5.7 HA LEU 89 - QD2 LEU 93 far 0 73 0 - 5.0-7.6 HA PRO 112 - QD2 LEU 93 far 0 83 0 - 5.1-7.6 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 5.8-6.7 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 5.9-9.6 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 6.0-6.9 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 8.0-12.1 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 8.2-9.3 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 9.2-16.5 Violated in 2 structures by 0.02 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 10 assignments used, quality = 0.94: HA GLN 105 + QD1 LEU 93 OK 94 100 100 94 1.8-3.4 3278/2.1=57, 460/3599=42...(9) HA GLN 91 - QD1 LEU 93 far 2 100 3 - 4.3-6.1 HA PHE 92 - QD1 LEU 93 far 0 83 0 - 4.9-7.1 HA PRO 112 - QD1 LEU 93 far 0 99 0 - 4.9-8.0 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 5.3-6.7 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 7.6-11.2 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 7.7-9.8 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 8.6-13.0 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 9.2-10.9 QA GLY 127 - QD1 LEU 93 far 0 100 0 - 9.5-17.6 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 4 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.9-4.2 4.5=96, 1178/1.8=88...(10) H GLU 90 - HB2 LEU 93 far 0 68 0 - 5.6-6.5 H ALA 117 - HB2 LEU 93 far 0 95 0 - 8.4-11.0 H ALA 61 - HB2 LEU 93 far 0 90 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-2.6 4.0=100 H LEU 62 - HB2 LEU 93 far 0 93 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.3-3.5 765=98, 422/1178=49...(12) H LEU 62 - HB3 LEU 93 far 0 78 0 - 8.6-10.7 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 3 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.7-3.9 1178=97, 1176/1.8=87...(8) H ALA 61 - HB3 LEU 93 far 0 99 0 - 8.8-10.8 H ALA 117 - HB3 LEU 93 far 0 81 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 5.46 A increased from 4.60 A): 1 out of 3 assignments used, quality = 0.83: QD PHE 92 + HG LEU 93 OK 83 83 100 100 3.5-5.3 3296/2.1=76, ~164=75...(10) H LEU 96 - HG LEU 93 far 17 100 18 - 5.7-7.2 HE22 GLN 59 - HG LEU 393 far 0 73 0 - 8.9-18.0 Violated in 0 structures by 0.00 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.65 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 2.9-4.6 766/2.1=81, 765/3.0=80...(12) H LEU 62 - HG LEU 93 far 0 78 0 - 8.2-11.8 Violated in 1 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 5.1-5.4 294/4.7=72, 304/2.2=70 H GLY 94 + HG LEU 93 OK 73 73 100 100 3.6-5.5 3.6/389=85, 1180/2.1=74...(8) H ALA 61 - HG LEU 93 far 0 95 0 - 8.5-11.9 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 6 assignments used, quality = 0.00: HA ALA 102 - QD1 LEU 93 far 1 57 3 - 4.7-6.9 HA GLU 85 - QD1 LEU 93 far 0 60 0 - 7.8-11.2 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 7.8-10.1 HD2 PRO 58 - QD1 LEU 93 far 0 97 0 - 9.0-10.6 HA ALA 63 - QD1 LEU 393 far 0 100 0 - 9.0-11.7 HA ALA 63 - QD1 LEU 93 far 0 100 0 - 10.0-14.4 Violated in 20 structures by 1.26 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 0 out of 7 assignments used, quality = 0.00: HA LEU 96 - QD2 LEU 93 far 0 83 0 - 5.5-6.4 HD2 PRO 58 - QD2 LEU 93 far 0 100 0 - 6.4-8.1 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 7.6-9.7 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 8.7-11.7 HA ALA 63 - QD2 LEU 393 far 0 92 0 - 8.7-10.9 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 9.1-10.0 HA ALA 63 - QD2 LEU 93 far 0 92 0 - 9.2-13.5 Violated in 20 structures by 0.97 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.99: QD PHE 92 + QD2 LEU 93 OK 94 96 100 99 2.3-4.1 2.2/3290=58, 148/3318=56...(11) H LEU 96 + QD2 LEU 93 OK 76 100 93 83 3.8-4.8 1188/3318=60...(6) HE22 GLN 59 - QD2 LEU 393 far 0 90 0 - 7.1-14.2 HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 8.2-11.5 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 2 assignments used, quality = 0.99: QE PHE 92 + QD2 LEU 93 OK 99 100 100 99 2.9-4.3 165/3318=72, 164=60...(9) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 9 assignments used, quality = 0.97: HE21 GLN 101 + QD2 LEU 93 OK 89 92 100 97 3.2-4.6 1201/3318=68...(6) H ALA 95 + QD2 LEU 93 OK 76 78 100 97 4.2-5.6 431/1180=66, 439/3294=63...(6) HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 7.2-10.5 H LEU 122 - QD2 LEU 93 far 0 98 0 - 7.3-8.5 HE21 GLN 59 - QD2 LEU 393 far 0 87 0 - 7.6-14.5 H GLY 57 - QD2 LEU 93 far 0 83 0 - 8.5-10.7 HE21 GLN 64 - QD2 LEU 393 far 0 90 0 - 9.1-10.9 H GLY 57 - QD2 LEU 393 far 0 83 0 - 9.1-12.7 HE21 GLN 64 - QD2 LEU 93 far 0 90 0 - 9.6-12.5 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 5 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 4.0-4.6 1180=99, 3.6/881=81...(12) H ALA 117 - QD2 LEU 93 far 0 81 0 - 6.0-7.9 H ALA 61 - QD2 LEU 93 far 0 99 0 - 6.6-9.0 H ARG 123 - QD2 LEU 93 far 0 76 0 - 7.2-9.4 H ALA 61 - QD2 LEU 393 far 0 99 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.91: H VAL 104 + QD2 LEU 93 OK 91 99 100 92 3.5-4.0 637/3295=59...(3) H ALA 115 - QD2 LEU 93 far 2 97 3 - 5.3-7.5 H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.28 A increased from 4.03 A): 1 out of 5 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.5-4.1 3.0/881=81, 766/2.1=73...(14) H LEU 62 - QD2 LEU 93 far 0 93 0 - 5.3-9.0 H GLN 64 - QD2 LEU 393 far 0 100 0 - 8.9-11.5 H GLN 64 - QD2 LEU 93 far 0 100 0 - 9.1-12.0 H LEU 62 - QD2 LEU 393 far 0 93 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.98: H GLN 105 + QD2 LEU 93 OK 98 98 100 100 2.7-3.4 2.9/3278=80, 637/3293=63...(9) H GLU 60 - QD2 LEU 393 far 0 97 0 - 7.2-10.1 H GLU 60 - QD2 LEU 93 far 0 97 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 5.47 A increased from 4.86 A): 1 out of 4 assignments used, quality = 0.96: QD PHE 92 + QD1 LEU 93 OK 96 96 100 100 3.0-5.4 3284/2.1=76, ~164=76...(10) H LEU 96 - QD1 LEU 93 far 2 100 3 - 6.1-6.7 HE22 GLN 59 - QD1 LEU 393 far 0 90 0 - 7.9-14.7 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 9.9-13.3 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 2.4-4.5 1224=88, 1342/2.1=86...(8) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 5.19 A increased from 4.62 A): 1 out of 4 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 3.7-5.0 1180/2.1=90, 1179=88...(10) H ALA 117 - QD1 LEU 93 far 0 81 0 - 7.1-9.1 H ALA 61 - QD1 LEU 93 far 0 99 0 - 8.5-10.6 H ARG 123 - QD1 LEU 93 far 0 76 0 - 9.1-11.3 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): 1 out of 3 assignments used, quality = 0.80: H VAL 104 + QD1 LEU 93 OK 80 90 93 96 4.5-5.9 3293/2.1=89, 4.6/3301=59 H ALA 115 - QD1 LEU 93 far 15 100 15 - 5.2-7.7 H GLY 121 - QD1 LEU 93 far 0 90 0 - 8.9-10.6 Violated in 3 structures by 0.13 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.43 A increased from 4.17 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.0-4.3 766=96, 3294/2.1=77...(13) H LEU 62 - QD1 LEU 93 far 0 93 0 - 6.8-10.4 H GLN 64 - QD1 LEU 93 far 0 100 0 - 9.9-13.1 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 = 0.71: H GLN 105 + QD1 LEU 93 OK 71 71 100 100 2.8-4.7 2.9/3279=89, 3295/2.1=66...(9) H GLU 60 - QD1 LEU 393 far 0 68 0 - 8.8-12.2 H GLU 60 - QD1 LEU 93 far 0 68 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.97: HE22 GLN 101 + HA2 GLY 94 OK 97 99 100 97 3.1-4.6 456/1.8=49, 456=43...(8) HE22 GLN 105 - HA2 GLY 94 far 0 71 0 - 6.5-9.1 Violated in 1 structures by 0.00 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 2 out of 5 assignments used, quality = 0.98: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.7-3.2 3.5=100 HE21 GLN 101 + HA2 GLY 94 OK 71 99 75 96 3.7-4.9 1.7/3302=54, 455/1.8=46...(9) HE21 GLN 59 - HA2 GLY 394 far 0 97 0 - 8.3-14.2 HE21 GLN 64 - HA2 GLY 94 far 0 73 0 - 8.5-10.8 H PHE 47 - HA2 GLY 94 far 0 78 0 - 9.0-10.3 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 2 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 61 - HA2 GLY 94 far 0 99 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 5.26 A increased from 4.95 A): 1 out of 4 assignments used, quality = 0.98: H LEU 93 + HA2 GLY 94 OK 98 99 100 100 4.7-5.2 422/2.9=95, 439/3.5=75...(7) H LEU 62 - HA2 GLY 94 far 0 78 0 - 8.0-8.9 H GLN 64 - HA2 GLY 94 far 0 95 0 - 9.3-10.6 HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 9.4-10.7 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 = 0.97: HE22 GLN 101 + HA3 GLY 94 OK 97 99 100 98 1.7-3.7 1.7/455=52, 456=48...(9) HE22 GLN 105 - HA3 GLY 94 far 0 71 0 - 5.2-7.5 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 4 assignments used, quality = 1.00: HE21 GLN 101 + HA3 GLY 94 OK 97 99 100 98 2.4-3.4 1.7/3306=53, 455=53...(11) H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.3-3.6 3.5=100 HE21 GLN 59 - HA3 GLY 394 far 0 97 0 - 9.1-15.7 HE21 GLN 64 - HA3 GLY 94 far 0 73 0 - 9.6-12.0 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 2 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 61 - HA3 GLY 94 far 0 100 0 - 8.2-9.7 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 3 assignments used, quality = 0.98: H LEU 93 + HA3 GLY 94 OK 98 99 100 100 5.0-5.5 422/2.9=98, 439/3.5=80...(6) HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 8.9-10.6 H LEU 62 - HA3 GLY 94 far 0 78 0 - 9.0-9.9 Violated in 1 structures by 0.00 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 2 out of 9 assignments used, quality = 0.82: HG LEU 96 + QB ALA 95 OK 59 99 63 96 2.4-4.5 2.1/3311=54, 1185/3.7=48...(13) QB ALA 61 + QB ALA 95 OK 55 65 100 84 1.4-1.9 1667/1723=30...(10) HG2 GLN 91 - QB ALA 95 far 0 63 0 - 5.5-7.1 QB ALA 61 - QB ALA 395 far 0 65 0 - 7.2-8.1 QB ARG 66 - QB ALA 95 far 0 100 0 - 7.5-8.6 HG LEU 96 - QB ALA 395 far 0 99 0 - 8.3-10.6 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 8.7-10.9 QB ARG 66 - QB ALA 395 far 0 100 0 - 9.4-11.2 HB2 LEU 122 - QB ALA 95 far 0 87 0 - 9.5-13.5 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 = 1.00: QD2 LEU 96 + QB ALA 95 OK 100 100 100 100 1.7-3.8 252/246=63, 1189/3.7=58...(20) QD2 LEU 96 - QB ALA 395 far 0 100 0 - 6.3-7.5 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 2.0-3.3 4.1=83, 1189/3.0=53...(16) QD2 LEU 96 - HA LEU 396 far 0 99 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 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 - 8.4-10.2 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 6 assignments used, quality = 0.81: HG3 GLN 101 + HB3 LEU 96 OK 75 100 75 100 3.5-6.8 ~4096=69, 4092/3.2=64...(24) HB2 GLN 101 + HB3 LEU 96 OK 25 98 25 100 3.6-6.4 4062/3.2=59, ~4096=52...(27) HB3 PRO 58 - HB3 LEU 96 poor 15 65 23 - 3.8-6.3 HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.5-5.9 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.0-6.9 HB2 GLU 125 - HB3 LEU 96 far 0 97 0 - 9.6-15.6 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 6 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 ILE 100 + QD1 LEU 96 OK 88 90 98 100 1.4-3.7 1609=61, 3465/2.1=53...(25) QD1 LEU 118 - QD1 LEU 96 far 16 90 18 - 3.3-5.9 QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 3.9-4.7 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.5-7.0 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 93 + QD1 LEU 96 OK 94 100 100 94 1.7-2.5 881/3332=39, 2.1/3265=29...(17) QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 6.8-8.6 Violated in 0 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 1.5-2.0 3951=99, 3949/2.1=67...(18) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.7-9.8 QG1 VAL 119 - QD1 LEU 396 far 0 100 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.62 A increased from 4.10 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 115 + QD1 LEU 96 OK 97 98 100 99 3.7-4.8 1679=79, 1687/148=67...(9) HB3 LEU 93 + QD1 LEU 96 OK 65 65 100 100 3.2-4.9 3.2/3318=87, 3.0/3332=85...(10) HG LEU 62 - QD1 LEU 96 far 0 100 0 - 6.8-9.6 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.0-2.3 3.2=100 HG12 ILE 100 - QD1 LEU 96 far 0 63 0 - 4.2-5.1 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 5.2-7.6 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 6.5-7.5 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 6.7-8.5 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 7.6-10.3 QB ALA 117 - QD1 LEU 396 far 0 65 0 - 9.4-13.9 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 9.5-10.6 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 8 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 - 3.2-5.5 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.7-8.5 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 6.9-8.3 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 8.3-9.4 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 8.6-11.6 QB ARG 66 - QD1 LEU 396 far 0 89 0 - 9.0-11.3 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 4.18 A increased from 3.72 A): 3 out of 7 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.9-4.3 4092=77, 1.8/3503=70...(24) HB2 GLN 101 + QD1 LEU 96 OK 81 98 83 100 3.3-5.1 4062=72, 3.0/3331=70...(27) HB3 PRO 58 + QD1 LEU 96 OK 64 65 100 98 3.1-4.1 1747/2.1=64...(17) HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.5-7.2 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 6.8-7.9 HB3 PRO 58 - QD1 LEU 396 far 0 65 0 - 8.5-13.5 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 9.4-13.3 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 8 assignments used, quality = 1.00: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 1.6-4.1 3503=87, 1.8/4092=65...(21) HB2 PRO 58 + QD1 LEU 96 OK 70 71 100 99 2.2-4.0 ~1747=50, 156/165=41...(19) QG GLU 99 - QD1 LEU 96 far 0 57 0 - 5.9-6.7 HG3 GLU 60 - QD1 LEU 396 far 0 93 0 - 6.0-9.0 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 6.3-10.0 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 8.2-9.6 HG2 GLU 67 - QD1 LEU 396 far 0 99 0 - 8.3-13.7 HB2 PRO 58 - QD1 LEU 396 far 0 71 0 - 8.9-14.0 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 3 assignments used, quality = 0.95: HD3 PRO 97 + QD1 LEU 96 OK 95 100 95 100 4.3-4.7 3376=92, 3327/2.1=91...(22) HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 7.0-10.2 QD ARG 103 - QD1 LEU 96 far 0 97 0 - 7.1-8.3 Violated in 2 structures by 0.07 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 8 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.9-3.2 3.2=100 HG12 ILE 100 + QD2 LEU 96 OK 42 63 68 100 2.8-4.9 2.1/3472=78, 3.2/3465=61...(21) QB ALA 63 - QD2 LEU 396 far 0 100 0 - 4.8-6.8 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 6.0-7.7 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 6.4-9.7 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 7.0-9.5 QB ALA 117 - QD2 LEU 396 far 0 65 0 - 8.4-12.9 HG12 ILE 100 - QD2 LEU 396 far 0 63 0 - 9.7-13.2 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 6 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 3.2-4.0 3414=89, 2728/3472=63...(22) HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 7.5-10.3 QD ARG 103 - QD2 LEU 96 far 0 97 0 - 8.0-9.3 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 8.5-12.0 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.7-12.5 HD3 PRO 97 - QD2 LEU 396 far 0 100 0 - 9.2-11.2 Violated in 1 structures by 0.02 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 5 assignments used, quality = 0.97: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.4-2.9 3.0=100 HG12 ILE 100 + HG LEU 96 OK 39 83 48 100 4.1-6.6 ~3472=60, 3469/2.1=50...(16) QB ALA 63 - HG LEU 396 far 0 99 0 - 6.5-8.8 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 7.4-12.5 QB ALA 63 - HG LEU 96 far 0 99 0 - 8.0-12.5 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 6 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 73 73 100 100 1.8-4.7 3465/2.1=66, 1609/2.1=63...(18) QD1 LEU 118 - HG LEU 96 poor 20 99 20 - 4.6-8.3 QD1 LEU 93 - HG LEU 96 far 0 97 0 - 4.9-7.3 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 7.1-9.5 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.9-10.3 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 4 assignments used, quality = 0.98: HA LEU 93 + HG LEU 96 OK 98 98 100 100 2.1-4.9 3332/2.1=96, 3260/2.1=68...(11) HA2 GLY 94 - HG LEU 96 far 2 100 3 - 5.2-8.3 HA3 GLY 94 - HG LEU 96 far 2 65 3 - 4.6-7.3 HA LEU 62 - HG LEU 96 far 0 83 0 - 6.3-11.7 Violated in 3 structures by 0.02 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.3-3.3 3500=90, 3509/3.2=49...(24) Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 93 + QD1 LEU 96 OK 99 100 100 99 1.8-2.8 3261=76, 881/3318=53...(15) HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 4.7-6.3 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 5.5-9.1 Violated in 0 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLN 101 + HB3 LEU 96 OK 99 99 100 100 3.5-5.4 4096/1.8=98, 3503/3.2=79...(19) HB2 PRO 58 + HB3 LEU 96 OK 57 71 83 98 3.9-6.1 ~1747=59, ~8178=41...(14) QG GLU 99 - HB3 LEU 96 poor 12 57 93 22 4.7-6.1 2230/3467=20, 1192/1193=1 HG3 GLU 60 - HB3 LEU 96 far 0 93 0 - 6.8-11.0 HG3 GLU 60 - HB3 LEU 396 far 0 93 0 - 7.0-9.7 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 2 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.8-2.3 4.6=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.47 A increased from 5.15 A): 1 out of 1 assignment used, quality = 0.98: HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 3.6-5.3 3509/1.8=98, 3331/3.2=90...(25) 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 6 assignments used, quality = 0.68: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 2.0-3.4 4.6=100 HD3 PRO 58 - HB3 LEU 96 far 0 76 0 - 5.9-7.4 HD3 PRO 58 - HB3 LEU 396 far 0 76 0 - 6.7-14.1 HA3 GLY 94 - HB3 LEU 96 far 0 100 0 - 6.7-7.4 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.5-9.0 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 1.8-3.9 4096=70, 3503/3.2=68...(20) HB2 PRO 58 + HB2 LEU 96 OK 45 71 68 94 4.5-6.7 ~1747=48, ~8178=33...(13) QG GLU 99 - HB2 LEU 96 poor 17 57 30 - 4.8-6.3 HG3 GLU 60 - HB2 LEU 96 far 0 93 0 - 7.8-11.4 HG3 GLU 60 - HB2 LEU 396 far 0 93 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 2.5-3.5 4.6=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 7.9-9.3 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 2.4-3.7 3509=97, 3331/3.2=79...(25) HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 9.5-12.1 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 4 assignments used, quality = 0.93: HA3 GLY 94 + HB2 LEU 96 OK 93 100 95 98 5.3-6.1 3306/1206=46, ~1181=44...(10) HA2 GLY 94 - HB2 LEU 96 far 0 65 0 - 6.5-7.4 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.1-8.1 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 8.7-12.8 Violated in 18 structures by 0.26 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.2-2.4 3.8=100 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 5.7-8.2 HD3 PRO 58 - HA LEU 396 far 0 90 0 - 5.8-12.2 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 6.1-7.0 HA LEU 62 - HA LEU 96 far 0 87 0 - 9.0-11.9 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.6-10.9 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 1 assignment used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.3-2.5 3.8=100 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 = 0.72: QB TYR 52 + HA LEU 96 OK 72 87 100 82 2.3-4.5 3382/3.8=50...(4) QB TYR 52 - HA LEU 396 far 0 87 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.3-4.6 3408=100, 2.3/3383=90...(9) QG GLU 54 + HA LEU 96 OK 25 83 65 47 4.5-6.0 3380/3.8=24, 2188/3.8=21 HG2 PRO 58 - HA LEU 96 far 8 76 10 - 4.9-8.6 HB VAL 119 - HA LEU 96 lone 3 93 43 7 4.2-7.1 ~3972=6 HG2 PRO 58 - HA LEU 396 far 0 76 0 - 8.2-13.7 HB2 GLN 64 - HA LEU 96 far 0 100 0 - 9.5-12.6 QG GLU 54 - HA LEU 396 far 0 83 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.89 A increased from 4.60 A): 3 out of 6 assignments used, quality = 0.92: HG3 GLN 101 + HA LEU 96 OK 73 97 75 100 4.2-7.4 ~4096=59, 4092/4.1=59...(12) HB3 PRO 97 + HA LEU 96 OK 62 63 100 99 4.8-4.9 3.0/3383=84, 2.3/3408=78...(7) HB2 GLN 101 + HA LEU 96 OK 25 99 25 100 4.5-7.2 4062/4.1=59...(19) HB3 PRO 58 - HA LEU 96 poor 20 96 23 91 3.5-7.3 1747/3312=67...(9) QB GLU 99 - HA LEU 96 far 0 89 0 - 6.6-7.9 HB3 PRO 58 - HA LEU 396 far 0 96 0 - 9.6-14.4 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 1.3-2.4 240=100, 2.2/252=86...(21) QE TYR 52 - QD2 LEU 396 far 0 100 0 - 5.6-7.2 Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.6-3.6 1189=79, 1185/2.1=65...(20) QD PHE 92 + QD2 LEU 96 OK 40 95 43 98 3.1-5.2 148/2.1=55, 2.2/167=53...(13) HE22 GLN 59 - QD2 LEU 396 far 0 89 0 - 4.7-12.3 HE22 GLN 59 - QD2 LEU 96 far 0 89 0 - 6.2-7.4 QD PHE 92 - QD2 LEU 396 far 0 95 0 - 8.7-9.3 H LEU 96 - QD2 LEU 396 far 0 100 0 - 9.1-11.1 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 - 4.7-9.1 HE22 GLN 64 - QD2 LEU 96 far 0 73 0 - 6.7-11.4 Violated in 20 structures by 3.65 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 1.8-3.4 167=100, 165/2.1=82...(17) QD PHE 50 - QD2 LEU 96 far 0 78 0 - 5.1-8.0 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 7.0-9.4 QE PHE 92 - QD2 LEU 396 far 0 100 0 - 7.6-8.8 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 8.3-11.2 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 5.20 A increased from 4.89 A): 4 out of 10 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 99 99 100 100 3.7-5.4 1202=89, 1201/2.1=84...(17) H ALA 95 + QD2 LEU 96 OK 95 95 100 100 3.0-5.8 1113/2.1=84, 3.0/3311=82...(11) H GLY 57 + QD2 LEU 396 OK 40 97 90 46 4.1-8.6 400/240=27, 400/8329=14 H GLY 57 + QD2 LEU 96 OK 30 97 43 73 4.6-6.1 400/240=31, 4.8/931=25...(5) HE21 GLN 59 - QD2 LEU 396 poor 17 98 35 49 4.8-11.7 847/2060=22, 4.0/8178=20...(5) HE21 GLN 59 - QD2 LEU 96 far 5 98 5 - 5.6-6.7 HE21 GLN 64 - QD2 LEU 396 far 4 71 5 - 5.0-8.1 H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.0-8.3 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 6.1-10.2 H ALA 95 - QD2 LEU 396 far 0 95 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.97: H VAL 119 + QD2 LEU 96 OK 97 99 98 100 3.7-5.6 1315=98, 3969/3949=96...(10) H GLN 91 - QD2 LEU 96 far 0 99 0 - 8.0-10.7 Violated in 2 structures by 0.03 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 3 out of 6 assignments used, quality = 1.00: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 4.5-5.1 1140/2.1=92, 1141=84...(22) H GLN 59 + QD2 LEU 96 OK 87 100 100 87 4.1-4.7 4.3/1747=68, 841/1753=34...(5) H GLN 59 + QD2 LEU 396 OK 54 100 90 59 4.4-10.0 841/1753=27, 3.2/8178=23...(5) H ALA 116 - QD2 LEU 96 far 2 92 3 - 5.8-6.7 H LEU 89 - QD2 LEU 96 far 0 89 0 - 9.3-11.7 H LEU 68 - QD2 LEU 396 far 0 78 0 - 9.5-13.6 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 6 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 2.6-3.6 148=86, 2.2/165=65...(20) H LEU 96 + QD1 LEU 96 OK 96 96 100 100 1.5-3.4 1188=90, 1185/2.1=68...(23) HE22 GLN 59 - QD1 LEU 396 far 0 98 0 - 5.4-13.6 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 5.7-8.8 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 6.8-9.3 H PHE 50 - QD1 LEU 96 far 0 63 0 - 8.2-10.0 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 1.7-3.1 165=96, 2.2/148=82...(19) QD PHE 50 - QD1 LEU 96 far 0 93 0 - 5.4-7.5 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 9.0-11.3 QE PHE 92 - QD1 LEU 396 far 0 97 0 - 9.0-10.7 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 9.3-11.1 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 7 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.5-3.9 1201=94, 1198/3.2=70...(20) H ALA 95 + QD1 LEU 96 OK 100 100 100 100 2.8-4.9 1113=80, 4.6/1188=59...(14) HE21 GLN 59 - QD1 LEU 96 far 0 100 0 - 5.9-8.4 HE21 GLN 59 - QD1 LEU 396 far 0 100 0 - 6.0-13.5 H GLY 57 - QD1 LEU 96 far 0 100 0 - 6.2-8.5 H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.3-7.7 H GLY 57 - QD1 LEU 396 far 0 100 0 - 6.8-10.8 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 4.1-5.0 3.3/3591=91, 725=79...(11) H GLY 121 - QD1 LEU 96 far 0 87 0 - 6.6-7.9 H ALA 115 - QD1 LEU 96 far 0 100 0 - 6.6-7.7 Violated in 2 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 3.8-5.0 3.0/3332=93, 768=83...(13) H LEU 62 - QD1 LEU 96 far 5 100 5 - 4.6-7.8 H GLN 64 - QD1 LEU 396 far 0 100 0 - 7.6-10.4 H LEU 62 - QD1 LEU 396 far 0 100 0 - 8.4-10.5 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 5 assignments used, quality = 0.99: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 3.2-4.1 1140=99, 2.9/3331=84...(25) H GLN 59 - QD1 LEU 96 far 10 100 10 - 5.0-6.5 H ALA 116 - QD1 LEU 96 far 0 92 0 - 5.7-6.8 H GLN 59 - QD1 LEU 396 far 0 100 0 - 6.2-11.7 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.8-9.9 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 5.0-5.4 1220=97, 1219/3591=96...(8) H GLU 60 - QD1 LEU 96 far 2 97 3 - 6.0-8.4 H GLU 60 - QD1 LEU 396 lone 1 97 63 1 5.3-8.9 Violated in 1 structures by 0.00 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 3.83 A): 2 out of 6 assignments used, quality = 0.97: H LEU 96 + HG LEU 96 OK 96 96 100 100 1.5-3.4 1185=96, 1188/2.1=67...(13) QD PHE 92 + HG LEU 96 OK 39 100 40 98 3.7-5.5 148/2.1=68, ~165=41...(10) HE22 GLN 59 - HG LEU 396 far 0 98 0 - 5.7-14.5 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 7.7-10.5 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 8.2-12.1 H PHE 50 - HG LEU 96 far 0 63 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 5.29 A increased from 4.98 A): 2 out of 9 assignments used, quality = 1.00: HE21 GLN 101 + HG LEU 96 OK 99 99 100 100 3.0-5.5 1201/2.1=85, 1198/3.0=83...(10) H ALA 95 + HG LEU 96 OK 78 95 83 100 3.8-6.1 1113/2.1=86, 4.6/1185=73...(9) H GLY 57 - HG LEU 96 far 2 97 3 - 5.5-9.2 HE21 GLN 59 - HG LEU 396 far 0 98 0 - 6.3-14.2 HE21 GLN 59 - HG LEU 96 far 0 98 0 - 6.5-9.6 H GLY 57 - HG LEU 396 far 0 97 0 - 6.6-11.2 H LEU 122 - HG LEU 96 far 0 87 0 - 6.9-11.4 HE21 GLN 64 - HG LEU 396 far 0 71 0 - 7.4-10.8 HE21 GLN 64 - HG LEU 96 far 0 71 0 - 7.8-13.8 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 4 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 3.4-3.6 4.1=100 QD PHE 92 - HB3 LEU 96 far 0 95 0 - 6.0-7.0 HE22 GLN 59 - HB3 LEU 396 far 0 89 0 - 8.3-16.8 HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.8-3.1 4.1=100 QD PHE 92 - HB2 LEU 96 far 0 95 0 - 5.6-6.4 HE22 GLN 59 - HB2 LEU 396 far 0 89 0 - 8.3-16.9 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 7 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 2.7-3.5 1198=93, 1201/3.2=70...(15) H ALA 95 + HB2 LEU 96 OK 87 100 88 99 5.2-5.8 1113/3.2=74, 1112/3.2=59...(8) H GLY 57 - HB2 LEU 96 far 0 100 0 - 7.2-9.4 H GLY 57 - HB2 LEU 396 far 0 100 0 - 7.5-12.4 H LEU 122 - HB2 LEU 96 far 0 68 0 - 8.4-10.6 HE21 GLN 59 - HB2 LEU 396 far 0 100 0 - 9.0-16.4 HE21 GLN 59 - HB2 LEU 96 far 0 100 0 - 9.2-11.6 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 4 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.3-2.8 2.9/3509=90, 1140/3.2=80...(17) H GLN 59 - HB2 LEU 96 far 0 90 0 - 8.1-8.9 H GLN 59 - HB2 LEU 396 far 0 90 0 - 8.4-14.4 H ALA 116 - HB2 LEU 96 far 0 100 0 - 9.5-10.4 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 3 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.7-2.9 3.0=100 QD PHE 92 - HA LEU 96 far 0 95 0 - 6.5-7.0 HE22 GLN 59 - HA LEU 396 far 0 89 0 - 7.1-15.3 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 3 assignments used, quality = 0.89: H GLN 101 + HA LEU 96 OK 89 89 100 100 4.3-5.3 3365/3.0=66, 1140/4.1=62...(13) H GLN 59 - HA LEU 96 far 0 73 0 - 6.8-8.2 H GLN 59 - HA LEU 396 far 0 73 0 - 7.0-12.4 Violated in 1 structures by 0.00 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 5 assignments used, quality = 0.00: H ALA 61 - HA LEU 96 far 5 98 5 - 5.4-7.8 H GLY 94 - HA LEU 96 far 0 100 0 - 6.9-7.7 H ARG 123 - HA LEU 96 far 0 73 0 - 8.5-11.2 H ALA 61 - HA LEU 396 far 0 98 0 - 9.6-10.9 H ALA 117 - HA LEU 96 far 0 83 0 - 9.9-11.8 Violated in 19 structures by 0.94 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 LEU 62 - HA LEU 96 far 0 97 0 - 7.2-9.7 H ALA 102 - HA LEU 96 far 0 65 0 - 7.3-8.1 H LEU 93 - HA LEU 96 far 0 71 0 - 8.0-8.9 H GLN 64 - HA LEU 96 far 0 83 0 - 9.9-12.3 Violated in 20 structures by 1.48 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 3 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HD3 PRO 97 OK 95 100 95 100 3.1-3.9 1614=78, 3.2/2728=55...(26) HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 100 1.8-2.3 3.0/3383=52, 4.6=48...(22) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.7-3.3 2728=73, 3.2/1614=47...(22) QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 8.1-10.7 QD1 ILE 100 - HD3 PRO 397 far 0 73 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.90: HG12 ILE 100 + HD2 PRO 97 OK 90 100 90 100 2.8-5.5 3481=67, ~2728=65...(23) QB ALA 63 - HD2 PRO 397 far 0 60 0 - 9.3-12.7 Violated in 1 structures by 0.06 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 96 + HD3 PRO 97 OK 98 100 98 100 4.3-4.7 3325=100, 2.1/3327=93...(22) Violated in 2 structures by 0.06 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 4 assignments used, quality = 0.98: HG12 ILE 100 + HD3 PRO 97 OK 94 99 95 100 1.2-4.0 2.1/2728=91, 3375/1.8=75...(22) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 2.5-3.5 4.6=84, 3.0/3383=72...(19) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 8.7-10.9 QB ALA 63 - HD3 PRO 397 far 0 78 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 1.7-3.2 3459=92, 2.1/1614=79...(23) HB3 GLU 53 - HD3 PRO 97 far 2 68 3 - 4.4-9.1 HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 5.0-8.3 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.8-9.2 HB3 GLU 53 - HD3 PRO 397 far 0 68 0 - 8.9-11.6 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 8 assignments used, quality = 0.92: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.7 2.3=100 HB2 GLN 101 - HD3 PRO 97 far 0 63 0 - 4.5-6.8 HB3 PRO 58 - HD3 PRO 97 far 0 97 0 - 5.2-8.3 QB GLN 59 - HD3 PRO 397 far 0 71 0 - 7.0-11.6 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.7-7.9 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 8.8-10.1 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 8.9-16.3 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 + HD3 PRO 97 OK 53 87 73 85 2.7-5.2 3876/2728=39...(10) HB VAL 119 - HD3 PRO 97 far 2 96 3 - 4.3-7.2 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 5.9-8.6 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 8.8-15.8 QG GLU 54 - HD3 PRO 397 far 0 87 0 - 9.5-13.5 HG2 PRO 58 - HD3 PRO 397 far 0 81 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.50 A increased from 5.00 A): 1 out of 2 assignments used, quality = 0.31: QB TYR 52 + HD3 PRO 97 OK 31 89 35 100 4.1-6.3 2.3/3421=84, 4.0/228=74...(9) QB TYR 52 - HD3 PRO 397 far 0 89 0 - 8.4-10.0 Violated in 18 structures by 0.58 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.3-2.5 3.8=99, 3408/2.3=46...(13) Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 2 structures by 0.05 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.94: HB3 LEU 96 + HG2 PRO 97 OK 78 90 88 98 3.9-4.2 3.0/3408=37, 3412/2.3=27...(19) QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 1.7-3.4 2726=55, 2728/2.3=50...(20) QG2 ILE 100 - HG2 PRO 97 far 0 100 0 - 4.3-4.6 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 1.8-4.4 2.1/2726=63, 3375/2.3=60...(20) HB2 LEU 96 + HG2 PRO 97 OK 36 65 55 100 4.0-4.9 3.0/3408=48, 1.8/3385=44...(17) HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 9.0-10.5 Violated in 2 structures by 0.01 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 5 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.1-6.4 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 7.5-10.1 QB GLN 59 - HG2 PRO 397 far 0 85 0 - 9.0-14.0 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 2 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 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 3390 from c13no.peaks (2.28, 2.58, 31.19 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 - HB2 PRO 97 poor 11 87 33 39 2.9-5.4 2188/3.0=15, 3380/3.0=14...(6) QG GLU 125 - HB2 PRO 97 far 0 78 0 - 7.8-17.9 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 8.3-10.9 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 9.9-12.4 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 7 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 99 - HB2 PRO 97 far 5 98 5 - 3.1-4.2 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 3.9-7.5 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 4.9-8.6 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.5-6.9 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 7.7-18.8 QB GLU 54 - HB2 PRO 397 far 0 85 0 - 8.9-15.1 Violated in 0 structures by 0.00 A. Peak 3392 from c13no.peaks (2.09, 2.58, 31.19 ppm; 2.91 A): 1 out of 4 assignments used, quality = 0.98: HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.7-2.7 2.3=100 HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 4.0-4.3 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 9.0-11.9 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: HB ILE 100 - HB2 PRO 97 far 4 87 5 - 4.6-5.9 HB3 GLU 53 - HB2 PRO 97 far 0 99 0 - 6.6-9.2 HG2 ARG 123 - HB2 PRO 97 far 0 71 0 - 7.4-11.1 Violated in 20 structures by 1.31 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 - HB2 PRO 97 far 0 93 0 - 8.0-8.3 Violated in 20 structures by 3.82 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 5.33 A increased from 4.74 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 4.1-5.4 2.1/2727=76, 3478/3.0=76...(20) Violated in 1 structures by 0.01 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A): 0 out of 5 assignments used, quality = 0.00: QD1 ILE 100 - HB2 PRO 97 far 10 100 10 - 3.8-5.3 QG2 ILE 100 - HB2 PRO 97 far 0 89 0 - 5.9-6.4 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 7.1-11.5 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 7.3-7.6 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 8.0-9.7 Violated in 19 structures by 0.54 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-4.0 3.0=100 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 88 90 100 98 1.3-1.6 3447/2.3=65, 4.2=63...(9) QA GLY 128 - HB2 PRO 97 far 0 85 0 - 5.5-22.5 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 5.5-7.6 HA GLU 54 - HB2 PRO 397 far 0 96 0 - 9.9-15.8 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 7 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 89 90 100 98 2.4-2.5 4.2=69, 3447/2.3=68...(8) HA GLU 54 - HB3 PRO 97 far 0 96 0 - 4.3-6.3 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 6.0-23.0 HA GLU 54 - HB3 PRO 397 far 0 96 0 - 8.9-14.2 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 9.1-15.1 HD3 PRO 58 - HB3 PRO 97 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 2 out of 2 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 68 99 80 86 4.0-4.3 ~3447=37, ~3446=37...(7) 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 3 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.7-7.9 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 97 + HG3 PRO 98 OK 96 98 98 100 4.7-4.8 3447/2.3=88, 3446/2.3=88...(7) 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 15 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.7 2.3=100 HA GLU 54 - HG3 PRO 97 poor 15 96 38 42 3.1-5.1 2184/3432=13, ~711=7...(10) HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 3.9-4.2 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.6-4.8 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 5.3-21.2 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.6-7.2 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 6.9-7.7 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 7.0-25.3 HA GLU 54 - HG3 PRO 397 far 0 96 0 - 7.4-13.6 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.7-7.8 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 8.3-9.8 HD3 PRO 58 - HG3 PRO 397 far 0 100 0 - 8.4-15.3 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 8.5-9.5 HA GLU 54 - HG3 PRO 98 far 0 93 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.83 A increased from 3.22 A): 3 out of 12 assignments used, quality = 0.95: QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 100 2.1-3.8 2728/2.3=56, 2726/1.8=48...(19) QD2 LEU 118 + HG2 PRO 109 OK 61 95 65 99 4.1-5.7 3689/2.3=53, 3939/2.3=48...(17) QD1 LEU 118 + HG2 PRO 109 OK 54 61 90 98 3.2-4.5 3940/2.3=35, ~3939=33...(17) HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 4.5-5.0 QG2 ILE 100 - HG3 PRO 97 far 0 100 0 - 5.1-5.5 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 7.2-8.5 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 7.2-8.2 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 8.3-10.1 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.5-9.2 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 9.0-9.5 QD1 ILE 100 - HG3 PRO 397 far 0 73 0 - 9.1-12.5 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 2 out of 8 assignments used, quality = 1.00: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG2 PRO 97 OK 27 76 53 69 3.6-3.9 3447/3.8=28, 3398/2.3=24...(6) HA GLU 54 - HG2 PRO 97 far 2 85 3 - 3.8-6.7 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 5.8-20.5 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 8.6-9.5 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 8.8-15.1 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 9.0-9.7 HD3 PRO 58 - HG2 PRO 397 far 0 100 0 - 9.3-16.3 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 2 assignments used, quality = 1.00: HA LEU 96 + HG2 PRO 97 OK 100 100 100 100 4.3-4.6 3383/2.3=87, 3344=73...(9) HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 7.3-8.4 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 1 assignment used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.50 A increased from 5.09 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 96 + HG3 PRO 97 OK 92 99 93 100 5.4-6.1 3327/2.3=97, 3413/2.3=91...(14) QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 8.6-9.2 QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 9.6-9.9 QD2 LEU 96 - HG3 PRO 397 far 0 99 0 - 9.8-12.5 Violated in 17 structures by 0.27 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.50 A increased from 4.86 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 5.0-5.9 3327/2.3=97, 3413/2.3=91...(16) Violated in 10 structures by 0.14 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 2 out of 8 assignments used, quality = 0.96: QD1 ILE 100 + HD2 PRO 97 OK 86 90 95 100 1.8-4.3 2728/1.8=73, 2.1/3375=52...(23) HB3 LEU 96 + HD2 PRO 97 OK 73 73 100 100 2.0-3.4 4.6=51, 3.2/3413=38...(23) QG2 ILE 100 - HD2 PRO 97 far 5 100 5 - 3.2-5.3 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 5.6-7.0 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 6.1-11.4 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 7.1-9.3 QD1 ILE 100 - HD2 PRO 397 far 0 90 0 - 8.4-11.3 QG2 ILE 100 - HD2 PRO 397 far 0 100 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.67 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 3.2-4.5 3327/1.8=92, 3312/3.8=60...(24) QD2 LEU 96 - HD2 PRO 397 far 0 99 0 - 8.6-11.8 Violated in 0 structures by 0.00 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 3.2-4.0 3327=100, 3472/2728=65...(22) QD2 LEU 96 - HD3 PRO 397 far 0 100 0 - 9.2-11.2 Violated in 1 structures by 0.01 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.50 A increased from 5.26 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 4.3-5.5 2.1/3413=93, 3325/1.8=90...(18) Violated in 1 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 3.5-3.8 3418/2.3=83, 246=75...(10) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.8-8.6 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 0 assignments used, quality = 0.00: Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.98: H ILE 100 + HG3 PRO 97 OK 98 100 100 98 3.8-4.4 246/2.3=75, 3419/1.8=58...(7) H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.3-6.7 H ARG 103 - HG3 PRO 97 far 0 99 0 - 8.5-9.2 H ARG 103 - HG3 PRO 98 far 0 96 0 - 9.1-10.1 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 2.1-2.6 3418/1.8=93, 246/2.3=86...(9) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.8-7.5 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 2.1-3.9 228=91, 3423/1.8=89...(16) QE TYR 52 - HD3 PRO 397 far 0 96 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 5.05 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HD3 PRO 97 OK 92 92 100 100 1.8-4.9 2.2/228=87, 3426/1.8=85...(14) QD TYR 52 - HD3 PRO 397 far 0 92 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.7-4.8 4.8=100 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 7.6-9.4 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 8.2-8.7 HE22 GLN 59 - HD3 PRO 397 far 0 100 0 - 9.5-16.9 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 1.9-4.0 228/1.8=79, 2.2/3426=75...(19) QE TYR 52 - HD2 PRO 397 far 0 87 0 - 6.6-10.5 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 2.1-4.3 2.2/3423=74, 3421/1.8=72...(18) QD TYR 52 - HD2 PRO 397 far 0 81 0 - 7.7-9.4 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 3 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.7-5.1 4.8=100 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 8.1-9.1 HE22 GLN 59 - HD2 PRO 397 far 0 95 0 - 9.1-17.2 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 8 assignments used, quality = 0.98: HE21 GLN 101 + HD2 PRO 97 OK 96 99 100 97 5.2-5.8 1198/4.6=68...(5) H GLY 57 + HD2 PRO 97 OK 37 96 80 49 5.2-6.3 400/3423=29, 159/711=10...(5) H GLY 57 - HD2 PRO 397 far 7 96 8 - 5.9-10.0 H ALA 95 - HD2 PRO 97 far 0 93 0 - 7.4-7.6 HE21 GLN 64 - HD2 PRO 397 far 0 73 0 - 8.9-13.8 HE21 GLN 59 - HD2 PRO 97 far 0 97 0 - 9.5-12.4 HE21 GLN 64 - HD2 PRO 97 far 0 73 0 - 9.5-12.7 HE21 GLN 59 - HD2 PRO 397 far 0 97 0 - 9.7-16.1 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 4.0-5.7 228/2.3=95, ~3426=64...(11) QE TYR 52 - HG2 PRO 397 far 0 99 0 - 8.4-12.5 Violated in 3 structures by 0.03 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 - 9.9-15.1 Violated in 20 structures by 9.48 A. Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 3 assignments used, quality = 0.00: H LEU 96 - HG2 PRO 97 far 0 92 0 - 6.6-6.8 HZ PHE 92 - HG2 PRO 97 far 0 63 0 - 9.6-11.4 QD PHE 92 - HG2 PRO 97 far 0 100 0 - 10.0-10.4 Violated in 20 structures by 1.75 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.50 A increased from 5.03 A): 1 out of 3 assignments used, quality = 0.74: QD TYR 52 + HG3 PRO 97 OK 74 85 88 100 3.6-6.2 3426/2.3=89, 3421/2.3=84...(12) QD TYR 52 - HG3 PRO 397 far 0 85 0 - 8.3-10.3 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 9.1-10.3 Violated in 18 structures by 0.35 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 0 89 0 - 5.5-6.0 Violated in 20 structures by 1.23 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 4.9=98, 3447/3.6=79...(7) Violated in 0 structures by 0.00 A. Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.95: H ILE 100 + HA PRO 98 OK 95 99 100 96 4.2-4.7 224/3.6=75, 454/3438=75...(5) H ARG 103 - HA PRO 98 far 0 95 0 - 5.6-6.6 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 2 assignments used, quality = 0.91: HE21 GLN 101 + HA PRO 98 OK 91 99 93 100 4.3-7.0 476=99, 1.7/478=82...(5) H ALA 95 - HA PRO 98 far 0 92 0 - 8.9-9.9 Violated in 17 structures by 0.32 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.88: H ALA 102 + HA PRO 98 OK 88 93 100 95 3.0-4.0 467/3438=65, 3.0/3448=64...(6) H GLY 106 - HA PRO 98 far 0 60 0 - 9.6-10.4 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 1 assignment used, quality = 0.99: H GLN 101 + HA PRO 98 OK 99 100 100 99 3.7-4.2 469=71, 454/3435=53...(9) Violated in 0 structures by 0.00 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.3-3.4 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 3.6-4.0 4.3=100 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 4.3-4.5 4.3=100 H GLU 99 - HB VAL 104 far 0 65 0 - 9.1-10.3 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): 2 out of 4 assignments used, quality = 0.73: H ARG 103 + HB VAL 104 OK 65 65 100 100 5.1-5.7 486/3.9=91, 495/4.6=71...(7) H ILE 100 + HB3 PRO 98 OK 22 99 23 98 5.9-6.3 3435/2.3=89, 224/4.3=79 H ILE 100 - HB VAL 104 far 0 71 0 - 7.1-8.2 H ARG 103 - HB3 PRO 98 far 0 95 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.89: H GLU 99 + HD2 PRO 98 OK 89 95 100 94 2.8-4.0 3445/1.8=78, 1190/3.8=74 Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.93: H GLU 99 + HD3 PRO 98 OK 93 95 100 99 2.7-3.0 3444/1.8=85, 1190/3.8=76...(4) H GLU 99 - HD2 PRO 126 far 0 86 0 - 8.9-19.7 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 = 0.97: HA PRO 97 + HD2 PRO 98 OK 97 100 100 97 2.5-2.6 3447/1.8=71, 3.8=68...(8) 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 = 0.97: HA PRO 97 + HD3 PRO 98 OK 97 100 100 97 2.5-2.9 3446/1.8=69, 3.8=65...(9) 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 2 assignments used, quality = 0.92: QB ALA 102 + HA PRO 98 OK 92 100 100 92 3.2-4.3 3.0/3437=67...(4) QB ALA 55 - HA PRO 398 far 0 98 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 100 - HA PRO 98 far 0 76 0 - 6.1-7.0 HB3 LEU 96 - HA PRO 98 far 0 100 0 - 6.7-7.3 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 6.8-8.9 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 9.7-11.7 Violated in 20 structures by 1.20 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.94: H ILE 100 + QG GLU 99 OK 94 95 100 100 1.9-3.2 243=88, 3453/2.1=76...(8) H ARG 103 - QG GLU 99 far 0 87 0 - 5.2-6.4 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.7-3.8 4.3=100 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-3.0 3.4=100 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.99: H ILE 100 + QB GLU 99 OK 99 100 100 100 2.6-3.5 4.0=87, 243/2.1=76...(5) H GLU 67 - HB2 GLU 413 far 0 38 0 - 5.2-7.3 H ARG 103 - QB GLU 99 far 0 99 0 - 5.6-6.2 QE PHE 47 - HB2 GLU 413 far 0 58 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 14 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 125 - QG GLU 99 far 2 97 3 - 2.7-14.6 HB3 PRO 97 - QG GLU 99 far 0 95 0 - 3.4-6.1 HB3 PRO 58 - HG3 GLU 360 far 0 53 0 - 4.8-8.6 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 4.9-8.4 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.5-7.1 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 5.5-8.8 QG PRO 126 - QG GLU 99 far 0 83 0 - 6.3-16.1 HB2 GLU 125 - HG3 GLU 360 far 0 84 0 - 7.6-16.9 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 8.2-10.7 HB3 PRO 97 - HG3 GLU 60 far 0 81 0 - 9.0-11.4 QG PRO 126 - HG3 GLU 360 far 0 69 0 - 9.5-19.2 HG3 GLN 101 - HG3 GLU 60 far 0 89 0 - 9.6-14.1 HB3 PRO 97 - HG3 GLU 360 far 0 81 0 - 9.7-14.4 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 6 assignments used, quality = 0.56: HB2 ARG 103 + HA ILE 100 OK 56 60 100 93 2.3-3.4 3.0/3548=56, 3.0/3549=51...(9) QB ARG 123 - HA ILE 100 far 0 99 0 - 4.9-6.6 HB VAL 104 - HA ILE 100 far 0 100 0 - 4.9-6.4 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 6.0-6.6 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 8.5-8.7 HB2 GLU 53 - HA ILE 100 far 0 99 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.60: HG3 GLN 101 + HB ILE 100 OK 60 96 75 84 3.1-6.7 4105/1136=42...(8) HB2 GLN 101 - HB ILE 100 poor 20 90 25 88 4.1-5.3 4.1/1136=52, 3.0/3460=34...(9) QB GLU 54 - HB ILE 100 far 2 76 3 - 3.5-9.1 QB GLU 99 - HB ILE 100 far 0 100 0 - 4.6-5.7 HB3 PRO 97 - HB ILE 100 far 0 99 0 - 5.1-6.3 HB2 GLU 125 - HB ILE 100 far 0 87 0 - 7.9-14.7 QB GLU 54 - HB ILE 400 far 0 76 0 - 9.1-15.5 Violated in 3 structures by 0.39 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 99 3.5-4.8 3477/3.0=72, 1613/2.1=70...(5) QG GLU 125 - HB ILE 100 far 0 97 0 - 7.5-14.5 QB GLN 107 - HB ILE 100 far 0 92 0 - 8.1-9.9 Violated in 2 structures by 0.02 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.50 A increased from 5.37 A): 1 out of 1 assignment used, quality = 0.97: HB2 PRO 97 + HB ILE 100 OK 97 99 98 100 4.6-5.9 3.0/3378=89, 3.0/3483=80...(20) Violated in 13 structures by 0.14 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 1.7-3.2 3378=100, 1614/2.1=80...(23) QD ARG 103 - HB ILE 100 far 0 96 0 - 6.9-8.0 QD ARG 124 - HB ILE 100 far 0 97 0 - 9.9-13.1 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 3.7-4.4 2.9/1136=98...(14) Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 5.44 A increased from 4.58 A): 2 out of 2 assignments used, quality = 1.00: QD ARG 103 + HA ILE 100 OK 97 97 100 100 4.6-5.6 2.5/3548=92, 2.5/3549=90...(9) HD3 PRO 97 + HA ILE 100 OK 83 87 95 100 4.7-5.2 3378/3.0=76, 1614/3.2=75...(13) 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 0 assignments used, quality = 0.00: Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 2.6-3.8 1609/2.1=89, 2.1/3464=71...(23) 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 1 assignment used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 2.7-4.1 3465/2.1=95, 3472/3.2=80...(21) Violated in 0 structures by 0.00 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.43 A increased from 3.23 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + QG2 ILE 100 OK 97 100 98 100 1.8-3.6 2.1/1609=61, 3472/3.2=50...(23) QD2 LEU 96 - QG2 ILE 400 far 0 100 0 - 8.7-10.6 Violated in 3 structures by 0.01 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 3 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 98 100 100 98 2.0-3.2 3.2=70, 3.2/3482=28...(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 64 87 85 87 1.9-4.1 3.2/3469=18, 4.6/3375=16...(23) QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 9.0-10.9 QD1 ILE 100 - HG12 ILE 400 far 0 78 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 5.20 A increased from 4.62 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + HG12 ILE 100 OK 97 100 98 100 4.2-5.1 1609/3.2=89, 2.1/3469=82...(20) Violated in 0 structures by 0.00 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 2.8-4.9 3472/2.1=99, 3465/3.2=89...(22) QD2 LEU 96 - HG12 ILE 400 far 0 100 0 - 9.7-13.2 Violated in 1 structures by 0.03 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.50 A increased from 5.19 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + HG13 ILE 100 OK 97 100 98 100 4.9-5.9 1609/3.2=93, 3468/1.8=88...(18) Violated in 10 structures by 0.18 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.50 A increased from 5.34 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 4.2-5.7 3472/2.1=100...(18) Violated in 7 structures by 0.04 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 1.7-3.9 3465/3.2=49...(27) QD2 LEU 96 - QD1 ILE 400 far 0 100 0 - 7.9-9.5 Violated in 4 structures by 0.07 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 5.9-8.5 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 6 assignments used, quality = 0.95: QB GLU 99 + HG13 ILE 100 OK 95 97 100 97 2.9-3.7 2.1/3475=56, 3453/233=51...(7) HB3 PRO 97 - HG13 ILE 100 far 0 81 0 - 4.8-6.2 HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 4.9-8.9 HB2 GLN 101 - HG13 ILE 100 far 0 100 0 - 5.9-7.2 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 5.9-14.1 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 7.3-9.7 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 3 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 1.7-3.2 3477/1.8=87, 2.1/3474=87...(5) QG GLU 125 - HG13 ILE 100 far 0 89 0 - 7.0-13.7 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLN 101 - HG12 ILE 100 far 12 97 13 - 4.1-9.3 QB GLU 99 - HG12 ILE 100 far 7 89 8 - 3.7-5.2 HB3 PRO 97 - HG12 ILE 100 far 0 63 0 - 4.4-7.2 HB2 GLN 101 - HG12 ILE 100 far 0 99 0 - 4.7-7.6 HB3 PRO 58 - HG12 ILE 100 far 0 96 0 - 5.9-8.7 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 7.2-15.2 Violated in 13 structures by 0.28 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.88: QG GLU 99 + HG12 ILE 100 OK 88 89 100 99 2.2-3.9 3475/1.8=65, ~3474=52...(6) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 7.4-14.8 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 2.4-4.0 2728/2.1=97, 1614/3.2=78...(21) QD ARG 103 - HG13 ILE 100 far 0 96 0 - 6.8-7.9 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 4 assignments used, quality = 0.00: HD3 PRO 58 - HG13 ILE 100 far 0 63 0 - 7.4-9.4 HA VAL 104 - HG13 ILE 100 far 0 97 0 - 8.4-9.5 HA3 GLY 94 - HG13 ILE 100 far 0 100 0 - 9.2-10.8 HD3 PRO 58 - HG13 ILE 400 far 0 63 0 - 9.5-16.8 Violated in 20 structures by 2.99 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 2 out of 9 assignments used, quality = 0.91: HD2 PRO 97 + HG12 ILE 100 OK 88 98 90 100 2.8-5.5 3375=98, ~2728=70...(23) HA GLU 54 + HG12 ILE 100 OK 23 78 43 69 3.5-7.4 ~3876=44, 2731/2.1=29...(4) HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 5.3-8.1 HD3 PRO 58 - HG12 ILE 100 far 0 99 0 - 6.2-8.6 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 6.9-19.0 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 7.7-9.6 HD3 PRO 58 - HG12 ILE 400 far 0 99 0 - 7.8-17.1 HA GLU 54 - HG12 ILE 400 far 0 78 0 - 7.9-15.9 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 8.1-10.9 Violated in 1 structures by 0.04 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 2.3-3.9 423=88, 2734/1.8=77...(18) Violated in 2 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.90 A increased from 4.62 A): 1 out of 9 assignments used, quality = 0.98: HD2 PRO 97 + HB ILE 100 OK 98 98 100 100 2.0-4.7 1.8/3378=93, 3375/3.0=74...(21) HA GLU 54 - HB ILE 100 far 8 78 10 - 4.3-8.4 HD3 PRO 98 - HB ILE 100 far 0 68 0 - 5.8-7.0 HA VAL 104 - HB ILE 100 far 0 96 0 - 6.8-8.1 HA3 GLY 94 - HB ILE 100 far 0 81 0 - 7.2-8.1 HD3 PRO 58 - HB ILE 100 far 0 99 0 - 7.4-8.4 QA GLY 128 - HB ILE 100 far 0 60 0 - 8.1-18.1 HD3 PRO 58 - HB ILE 400 far 0 99 0 - 8.7-15.8 HA GLU 54 - HB ILE 400 far 0 78 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.87 A increased from 4.58 A): 1 out of 6 assignments used, quality = 0.80: HA ARG 123 + QD1 ILE 100 OK 80 89 100 90 3.4-4.9 4.6/2729=61, 4021=31...(8) HB THR 56 - QD1 ILE 400 lone 4 85 85 6 3.5-6.5 2102/4039=2, ~2110=2 HB THR 56 - QD1 ILE 100 far 0 85 0 - 5.7-10.5 HA LEU 122 - QD1 ILE 100 far 0 100 0 - 6.6-8.7 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 7.1-12.2 HA ALA 61 - QD1 ILE 400 far 0 99 0 - 8.5-11.3 Violated in 4 structures by 0.03 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 4.23 A increased from 3.98 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD1 ILE 100 OK 100 100 100 100 1.7-4.3 2.2/3486=71, 240/3472=65...(12) QE TYR 52 - QD1 ILE 400 far 0 100 0 - 5.6-8.4 Violated in 2 structures by 0.01 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.34: QD TYR 52 + QD1 ILE 100 OK 34 98 35 99 2.8-6.1 2.2/3485=72, 252/3472=65...(10) QD TYR 52 - QD1 ILE 400 far 0 98 0 - 5.6-7.1 Violated in 18 structures by 0.90 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 1 out of 5 assignments used, quality = 0.40: H LEU 96 + QD1 ILE 100 OK 40 95 43 99 4.7-6.5 1189/3472=75...(6) QD PHE 92 - QD1 ILE 100 far 0 100 0 - 6.5-8.6 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 7.1-11.5 HE22 GLN 59 - QD1 ILE 100 far 0 99 0 - 7.5-10.3 HE22 GLN 59 - QD1 ILE 400 far 0 99 0 - 8.6-14.8 Violated in 17 structures by 0.64 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.8-3.9 233/2.1=80, 3492/2.1=72...(20) H ARG 103 - QD1 ILE 100 far 0 98 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.75 A increased from 4.47 A): 1 out of 5 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 4.0-4.8 1136/3.2=85, 454/3488=78...(11) H GLN 59 - QD1 ILE 100 far 0 100 0 - 5.4-8.3 H GLN 59 - QD1 ILE 400 far 0 100 0 - 7.1-12.2 H ALA 116 - QD1 ILE 100 far 0 89 0 - 8.4-10.3 H GLY 127 - QD1 ILE 100 far 0 100 0 - 8.8-14.3 Violated in 1 structures by 0.00 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 1.8-2.8 233=95, 3492/1.8=78...(18) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.7-6.3 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 3 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 3.7-4.4 1136/3.0=91, 454/233=87...(10) H GLN 59 - HG13 ILE 100 far 0 99 0 - 8.7-11.3 H GLY 127 - HG13 ILE 100 far 0 99 0 - 9.0-18.6 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 1.9-4.0 233/1.8=77, 235/3.0=65...(19) H ARG 103 - HG12 ILE 100 far 0 89 0 - 6.0-7.0 Violated in 3 structures by 0.02 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.86: H GLN 101 + HG12 ILE 100 OK 86 93 93 100 3.1-5.0 1136/3.0=77, 231/3492=73...(13) H GLN 59 - HG12 ILE 100 far 0 81 0 - 7.4-10.3 H GLN 59 - HG12 ILE 400 far 0 81 0 - 9.2-16.9 H GLY 127 - HG12 ILE 100 far 0 81 0 - 9.9-19.2 Violated in 3 structures by 0.08 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.3-2.5 1136=99, 231/235=73...(14) H GLN 59 - HB ILE 100 far 0 93 0 - 8.3-9.6 H GLN 59 - HB ILE 400 far 0 93 0 - 9.2-15.8 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 2 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-3.0 235=100, 454/1136=63...(22) H ARG 103 - HB ILE 100 far 0 98 0 - 5.0-5.5 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 95 98 100 96 3.4-3.8 238=43, 3.9/3455=42...(11) 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 4.3-5.0 457/3.6=67, 230/3496=40 H GLY 106 - HA ILE 100 far 0 99 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.5-3.6 3.6=100 H GLN 59 - HA ILE 100 far 0 93 0 - 8.8-12.3 H GLY 127 - HA ILE 100 far 0 93 0 - 9.4-16.9 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 2.3-3.3 3331=100, 3.2/3509=52...(25) Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 2 out of 5 assignments used, quality = 0.96: QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.6-1.9 3597=51, 3591/3331=44...(18) QG2 ILE 100 + HA GLN 101 OK 31 92 35 96 2.9-4.3 1677/2.9=40...(16) QD1 LEU 122 - HA GLN 101 far 5 90 5 - 3.9-5.7 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 4.8-7.0 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 4.5-5.3 2.1/3331=99, 1752=93...(23) Violated in 5 structures by 0.02 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.25 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 1.6-4.1 4092/1.8=72, 3.2/4096=66...(21) QD1 LEU 96 - QG GLN 105 far 0 61 0 - 5.0-6.9 Violated in 0 structures by 0.00 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.92 A increased from 3.30 A): 2 out of 12 assignments used, quality = 0.93: QQG VAL 104 + HG2 GLN 101 OK 84 94 90 99 2.9-4.6 3596=53, 3512/3.0=48...(11) QQG VAL 104 + QG GLN 105 OK 57 62 95 96 3.0-4.6 3600/2.1=62...(9) QG2 ILE 100 - HG2 GLN 101 far 7 92 8 - 3.3-6.2 QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 4.9-7.3 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 5.7-8.3 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 5.7-8.1 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 5.9-6.8 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 6.4-10.1 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 7.2-8.4 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 8.1-10.1 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 9.5-11.6 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.50 A increased from 5.36 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG2 GLN 101 OK 100 100 100 100 4.1-6.0 2.1/3503=97, 3.2/4096=92...(18) QD2 LEU 96 - QG GLN 105 far 0 70 0 - 7.2-9.1 Violated in 4 structures by 0.09 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.89 A increased from 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 3.3-5.1 3331/3.0=86, 3513/1.8=84...(27) QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 9.4-13.3 Violated in 3 structures by 0.02 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.23: QD2 LEU 96 + HB2 GLN 101 OK 23 90 25 100 4.9-6.8 2.1/3506=90, ~3513=73...(27) QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 9.7-13.0 Violated in 17 structures by 0.93 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 - HA GLN 101 far 0 92 0 - 4.1-4.7 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 4.4-6.2 HG LEU 122 - HA GLN 101 far 0 90 0 - 6.5-8.4 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 7.4-15.5 HG LEU 118 - HA GLN 101 far 0 90 0 - 7.6-8.7 QB ARG 123 - HA GLN 101 far 0 76 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 96 + HA GLN 101 OK 99 99 100 100 2.4-3.7 3.2/3331=61, 3339=54...(23) QB ALA 63 - HA GLN 401 far 0 97 0 - 9.1-10.5 QB ALA 117 - HA GLN 101 far 0 90 0 - 9.7-10.4 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 9 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.4-3.0 3.0=100 QG GLN 105 - HB3 GLN 101 poor 9 60 40 38 2.8-5.6 ~1229=12, 3504/3512=10...(8) HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 5.6-7.8 HG3 GLU 60 - HB3 GLU 425 far 0 58 0 - 6.8-16.8 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 7.2-19.3 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 7.9-9.9 HG2 GLN 101 - HB3 GLU 125 far 0 72 0 - 8.9-18.1 QG GLN 105 - HB3 GLU 125 far 0 36 0 - 9.0-17.4 HG2 GLU 67 - HB3 GLU 425 far 0 72 0 - 9.0-22.0 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 15 assignments used, quality = 0.71: QQG VAL 104 + HB3 GLN 101 OK 71 71 100 100 3.3-4.1 3517/1.8=77, 3501/3.0=52...(14) QD2 LEU 122 - HB3 GLU 125 far 6 36 18 - 4.3-7.8 QG2 ILE 100 - HB3 GLN 101 far 5 100 5 - 4.4-6.1 HB3 LEU 96 - HB3 GLN 101 far 0 76 0 - 5.1-6.5 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 5.7-9.4 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.9-7.5 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 6.0-9.3 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 6.1-10.9 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 6.1-10.0 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 6.3-7.6 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.5-8.6 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 8.1-13.3 HB3 LEU 96 - HB3 GLU 125 far 0 48 0 - 8.8-14.4 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 8.9-10.6 QG1 VAL 88 - HB3 GLN 101 far 0 97 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 3.1-4.6 3331/3.0=81, 4062/1.8=81...(25) QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 8.5-12.4 Violated in 1 structures by 0.00 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 - HB3 GLN 101 far 11 85 13 - 5.7-6.6 QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 9.3-12.1 Violated in 20 structures by 0.72 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.3-3.0 3.0=100 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 7.4-15.5 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 4.25 A increased from 3.78 A): 1 out of 14 assignments used, quality = 0.71: QQG VAL 104 + HB2 GLN 101 OK 71 71 100 100 3.9-4.1 3512/1.8=77...(14) HB3 LEU 96 - HB2 GLN 101 poor 19 76 25 - 3.6-6.4 QG2 ILE 100 - HB2 GLN 101 far 12 100 13 - 4.1-6.0 QD1 ILE 100 - HB2 GLN 101 far 0 89 0 - 5.3-7.0 QD2 LEU 122 - HB2 GLU 125 far 0 44 0 - 5.5-8.6 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 5.8-7.5 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 6.3-8.8 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 6.5-11.2 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 6.6-10.3 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 7.1-9.9 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 7.3-11.6 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 8.1-13.6 HB3 LEU 96 - HB2 GLU 125 far 0 57 0 - 9.6-15.6 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - HG2 GLN 101 poor 14 100 38 38 4.2-6.6 4.9/4095=16, 1117/1.8=15 HA PRO 97 - QG GLN 105 far 0 71 0 - 9.0-11.1 Violated in 17 structures by 0.75 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.50 A increased from 5.39 A): 1 out of 3 assignments used, quality = 0.97: H LEU 96 + HA GLN 101 OK 97 97 100 100 4.7-5.9 462=96, 1188/3331=84...(13) QD PHE 92 - HA GLN 101 far 7 99 8 - 5.8-6.8 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 6.9-10.5 Violated in 3 structures by 0.03 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.8-4.0 244=97, 230/3.6=75...(11) H ILE 100 - HA GLN 101 far 17 99 18 - 4.9-5.2 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 5 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 3.7-5.0 475=98, 1194/434=84...(15) H ALA 95 - HA GLN 101 far 0 97 0 - 6.2-7.6 H LEU 122 - HA GLN 101 far 0 81 0 - 8.4-9.8 H GLY 57 - HA GLN 101 far 0 99 0 - 10.0-12.4 H GLY 57 - HA GLN 401 far 0 99 0 - 10.0-15.7 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.8 2.9=100 H ALA 116 - HA GLN 101 far 0 100 0 - 9.3-10.6 H GLN 59 - HA GLN 101 far 0 93 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.3-3.5 738=82, 3.3/3501=53...(10) H ARG 124 - HA GLN 101 far 0 83 0 - 8.1-12.5 H GLY 121 - HA GLN 101 far 0 90 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 5.45 A increased from 4.59 A): 2 out of 4 assignments used, quality = 1.00: H ILE 100 + HB3 GLN 101 OK 99 100 100 99 4.9-6.0 231/3531=95, 234/3513=62...(5) H ARG 103 + HB3 GLN 101 OK 99 99 100 100 4.4-5.3 244/3.0=90, 458/1214=87...(5) H ILE 100 - HB3 GLU 125 far 4 72 5 - 5.3-14.5 H ARG 103 - HB3 GLU 125 far 4 70 5 - 4.0-13.8 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 4 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.2-3.7 1214=97, 1213/1.8=96...(10) H ALA 102 - HB3 GLU 125 far 0 71 0 - 4.8-16.2 H GLY 106 - HB3 GLN 101 far 0 83 0 - 7.0-7.8 H GLY 106 - HB3 GLU 125 far 0 53 0 - 8.3-16.2 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 3 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.9-3.6 4.1=77, 3535/1.8=76...(14) H GLY 127 - HB3 GLU 125 far 1 51 3 - 4.2-7.6 H GLN 101 - HB3 GLU 125 far 0 63 0 - 6.3-15.2 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.84 A increased from 4.07 A): 2 out of 4 assignments used, quality = 1.00: H ILE 100 + HB2 GLN 101 OK 98 100 100 98 4.2-4.8 231/3535=87, 234/3506=46...(7) H ARG 103 + HB2 GLN 101 OK 98 99 100 99 4.4-5.3 230/1213=87, 244/3.0=78...(5) H ARG 103 - HB2 GLU 125 far 0 82 0 - 5.6-15.1 H ILE 100 - HB2 GLU 125 far 0 84 0 - 5.7-15.8 Violated in 0 structures by 0.00 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 2.1-3.4 1213=96, 1214/1.8=77...(9) H ALA 102 - HB2 GLU 125 far 0 77 0 - 6.0-17.5 H GLY 106 - HB2 GLN 101 far 0 65 0 - 7.2-8.8 H GLY 106 - HB2 GLU 125 far 0 49 0 - 9.8-16.6 Violated in 0 structures by 0.00 A. Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: H GLY 128 - HB2 GLU 125 poor 17 83 20 - 2.2-8.7 H GLY 121 - HB2 GLU 125 far 0 62 0 - 5.2-12.8 H VAL 104 - HB2 GLN 101 far 0 81 0 - 5.5-5.8 H VAL 104 - HB2 GLU 125 far 0 62 0 - 7.8-13.9 Violated in 18 structures by 0.95 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.1-3.0 4.1=66, 3531/1.8=65...(15) H GLY 127 - HB2 GLU 125 poor 13 44 30 - 2.5-6.5 H GLN 101 - HB2 GLU 125 far 0 59 0 - 7.2-16.4 Violated in 0 structures by 0.00 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.9-2.9 2.9=100 H ILE 100 - HA ARG 103 far 0 100 0 - 7.1-7.8 QE PHE 47 - HA LEU 86 far 0 63 0 - 7.6-8.1 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 7.8-8.4 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 3 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 - 6.0-11.0 H GLY 121 - HA ARG 103 far 0 99 0 - 9.6-10.4 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 8 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 6.4-13.0 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.6-8.1 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 7.7-10.1 HA2 GLY 57 - HB2 ARG 124 far 0 25 0 - 9.0-17.9 HA GLU 67 - QB ARG 46 far 0 29 0 - 9.1-11.0 HA2 GLY 57 - QB ARG 346 far 0 35 0 - 9.1-18.0 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 9.6-12.7 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 = 0.99: QD1 LEU 122 + HB2 ARG 103 OK 81 85 100 95 1.8-3.5 4007/3.4=31, 3556/1.8=29...(23) QD2 LEU 122 + HB2 ARG 103 OK 76 83 100 92 1.8-3.5 4008/3.4=34, 4011/1.8=29...(21) QQG VAL 104 + HB2 ARG 103 OK 61 90 90 75 3.1-4.4 3.3/3569=38, ~3567=18...(9) QG2 ILE 100 + HB2 ARG 103 OK 55 96 85 68 3.2-4.5 1676/3569=27...(8) QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 4.6-6.4 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 1 out of 8 assignments used, quality = 0.99: HA ARG 103 + HG3 ARG 103 OK 99 100 100 99 2.6-3.4 4.2=57, 3552/2.5=53...(16) HA2 GLY 57 - HG3 ARG 123 far 0 64 0 - 5.6-11.2 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 6.5-10.7 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 6.7-10.1 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 6.7-10.0 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 7.5-16.8 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 8.1-11.1 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.92 A increased from 3.48 A): 2 out of 9 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 3.6-3.8 3544/1.8=86, 4.2=83...(15) HA LEU 86 + HG LEU 86 OK 62 62 100 100 3.2-3.8 4.3=78, 827/2.1=63...(13) HA2 GLY 57 - HG2 ARG 123 far 0 62 0 - 5.5-10.4 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 6.9-8.9 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 7.6-9.6 HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 7.6-16.7 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 7.8-10.8 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 8.0-9.9 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 9.8-13.1 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 7 assignments used, quality = 0.85: QD1 LEU 122 + QD ARG 103 OK 63 65 98 98 3.0-4.2 2.1/4008=66, 4007=47...(22) QD2 LEU 122 + QD ARG 103 OK 60 63 100 96 2.4-3.7 4008=60, 2.1/4007=58...(20) QQG VAL 104 - QD ARG 103 far 0 73 0 - 4.8-5.3 QG2 ILE 100 - QD ARG 103 far 0 100 0 - 5.3-6.3 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 5.9-7.7 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 7.6-8.8 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 8.1-9.9 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 9 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 0 52 0 - 4.2-8.3 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 4.8-10.4 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 5.0-8.3 HA LEU 73 - HG LEU 86 far 0 53 0 - 6.1-8.8 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 6.4-8.8 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.8-9.2 HB2 PHE 50 - HG2 ARG 423 far 0 94 0 - 9.4-15.6 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 4.07 A increased from 3.83 A): 1 out of 6 assignments used, quality = 0.93: HA ILE 100 + HG2 ARG 103 OK 93 97 100 95 2.8-4.2 3549/1.8=65, 3455/3.0=60...(9) HA ILE 100 - HG2 ARG 123 poor 18 92 20 - 3.8-6.7 QA GLY 121 - HG2 ARG 123 far 0 67 0 - 4.7-6.5 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 7.2-8.8 HB3 SER 79 - HG LEU 86 far 0 65 0 - 8.0-11.3 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 9.1-9.5 Violated in 2 structures by 0.03 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.46 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.98: HA ILE 100 + HG3 ARG 103 OK 98 100 100 98 2.6-4.8 3548/1.8=85, 3455/3.0=71...(8) HA ILE 100 - HG3 ARG 123 far 17 98 18 - 3.7-6.8 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 7 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 4.6-8.7 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 5.4-8.4 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 6.1-11.9 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 6.7-9.4 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 7.3-9.4 HB2 PHE 50 - HG3 ARG 423 far 0 96 0 - 9.5-16.1 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): 1 out of 3 assignments used, quality = 0.59: HA ARG 46 + QD ARG 46 OK 59 61 100 97 3.3-3.5 4.4=54, 3.0/661=51...(7) HA ILE 100 - QD ARG 103 far 0 100 0 - 4.6-5.6 HA GLN 71 - QD ARG 46 far 0 55 0 - 9.5-11.2 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 4 assignments used, quality = 0.99: HA ARG 103 + QD ARG 103 OK 99 99 100 100 1.9-2.4 445=85, 3544/2.5=67...(14) HA GLU 99 - QD ARG 103 far 0 76 0 - 4.9-7.2 HA LEU 118 - QD ARG 103 far 0 87 0 - 7.6-9.3 HA PRO 98 - QD ARG 103 far 0 95 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 4.10 A increased from 3.28 A): 6 out of 14 assignments used, quality = 0.99: QD1 ILE 100 + HG3 ARG 123 OK 76 86 100 88 1.9-4.3 2729/2.5=65...(7) QD1 LEU 122 + HG3 ARG 103 OK 65 65 100 99 1.8-4.4 ~4008=46, 4007/2.5=45...(19) QD2 LEU 122 + HG3 ARG 103 OK 58 63 95 97 2.4-4.6 4008/2.5=48, ~4007=42...(17) QG2 ILE 100 + HG3 ARG 123 OK 58 98 88 68 2.0-5.5 ~2729=31, 625/1.8=15...(9) QD2 LEU 122 + HG3 ARG 123 OK 36 59 75 81 2.6-6.5 4039/2.5=56, 934/1232=29...(6) QG2 ILE 100 + HG3 ARG 103 OK 22 100 25 89 3.9-5.5 3.2/3549=52, ~3548=38...(7) QQG VAL 104 - HG3 ARG 103 poor 17 73 23 - 4.0-5.3 QD1 ILE 100 - HG3 ARG 103 far 5 90 5 - 4.4-7.2 QD1 LEU 122 - HG3 ARG 123 far 0 61 0 - 4.8-7.0 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 5.3-7.9 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.5-8.0 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 6.7-9.2 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 7.2-10.2 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.5-11.3 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 15 assignments used, quality = 0.97: QD2 LEU 122 + HG2 ARG 103 OK 75 95 88 91 1.8-3.7 4008/2.5=42, ~4007=22...(19) QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 103 OK 35 96 40 92 2.9-3.9 4007/2.5=37, ~4008=24...(18) QD1 ILE 100 + HG2 ARG 123 OK 31 97 43 75 1.8-4.4 2729/2.5=41, 631=22...(9) QD2 LEU 122 + HG2 ARG 123 OK 28 89 45 70 2.1-7.6 4039/2.5=35, 934/4.2=21...(8) QG2 ILE 100 - HG2 ARG 123 poor 18 78 48 49 2.2-4.6 ~2729=15, 625=11...(9) QG2 ILE 100 - HG2 ARG 103 far 0 85 0 - 3.9-5.3 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.5-6.5 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 4.7-6.8 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 4.8-5.4 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 5.3-7.3 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 5.5-8.2 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 7.5-9.8 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 122 + HB3 ARG 103 OK 93 96 100 97 1.7-2.3 4007/3.4=38...(24) QD2 LEU 122 + HB3 ARG 103 OK 90 95 100 96 1.8-2.7 4008/3.4=42, 4011=32...(21) QQG VAL 104 + HB3 ARG 103 OK 30 98 40 76 3.1-4.5 3.3/3567=33, ~3569=25...(8) QG2 ILE 100 - HB3 ARG 103 far 8 85 10 - 3.3-5.4 QD2 LEU 122 - HB2 ARG 124 far 2 40 5 - 3.5-8.1 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 5.4-7.3 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.6-9.8 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 6.0-9.2 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 7.0-9.6 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 7.4-11.2 Violated in 0 structures by 0.00 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.69: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.4-2.9 3.0=100 HB3 LEU 89 - HA LEU 86 far 7 68 10 - 3.6-5.7 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 8.8-10.0 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 = 0.89: QB ALA 102 + HA ARG 103 OK 89 100 100 89 3.8-3.9 242/2.9=74, ~230=27...(4) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 7.0-8.8 QB ALA 55 - HA ARG 403 far 0 93 0 - 9.6-17.8 Violated in 4 structures by 0.01 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.68 A increased from 3.10 A): 3 out of 9 assignments used, quality = 0.96: QD1 LEU 122 + HA ARG 103 OK 78 85 100 92 3.2-4.0 4007/3552=36...(16) QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 3.1-3.6 827=83, 3077/3.0=50...(12) QD2 LEU 122 + HA ARG 103 OK 38 83 50 91 3.3-4.5 4008/3552=38, ~3994=26...(15) QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.4-4.6 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 4.8-7.1 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.7-6.3 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 7.1-8.5 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 8.3-9.0 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 5 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 97 97 100 100 2.8-4.3 3562/2.5=71, 2.9/3552=70...(16) H ILE 100 - QD ARG 103 far 0 100 0 - 6.3-7.8 QE PHE 47 - QD ARG 46 far 0 97 0 - 8.0-9.0 H TRP 72 - QD ARG 46 far 0 75 0 - 8.4-9.9 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 9.6-11.5 Violated in 5 structures by 0.01 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 5.00 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.97: H VAL 104 + QD ARG 103 OK 97 97 100 100 4.2-4.8 729=91, 3.6/3552=79...(12) H ARG 124 - QD ARG 103 poor 9 71 30 41 4.1-9.0 1340/4008=41 H GLU 41 - QD ARG 46 far 0 88 0 - 7.8-8.9 H GLY 121 - QD ARG 103 far 0 97 0 - 8.0-9.2 H LEU 73 - QD ARG 46 far 0 87 0 - 9.8-11.2 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 4 assignments used, quality = 0.78: H ARG 103 + HG3 ARG 103 OK 78 85 93 100 2.2-4.4 2.9/3544=65, 3564/1.8=65...(14) H ILE 100 - HG3 ARG 103 far 0 93 0 - 4.7-7.5 H ILE 100 - HG3 ARG 123 far 0 89 0 - 5.5-8.4 H ARG 103 - HG3 ARG 123 far 0 81 0 - 7.0-10.1 Violated in 3 structures by 0.10 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.34 A increased from 4.09 A): 1 out of 5 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.6-4.3 3565/1.8=86, 4048/2.5=85...(12) H ARG 123 - HG3 ARG 103 far 5 97 5 - 4.6-7.8 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.1-11.3 H LEU 118 - HG3 ARG 103 far 0 87 0 - 8.6-12.1 H ALA 61 - HG3 ARG 423 far 0 64 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 4.21 A increased from 3.96 A): 1 out of 7 assignments used, quality = 0.85: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 3.5-4.7 3562/1.8=85, 3.9/448=72...(13) HH2 TRP 72 - HG LEU 86 poor 19 44 43 - 4.6-6.6 HZ2 TRP 72 - HG LEU 86 far 0 60 0 - 5.0-6.2 H ILE 100 - HG2 ARG 103 far 0 93 0 - 5.1-6.9 H ILE 100 - HG2 ARG 123 far 0 87 0 - 5.4-8.6 QE PHE 47 - HG LEU 86 far 0 63 0 - 6.3-7.6 H ARG 103 - HG2 ARG 123 far 0 78 0 - 6.7-9.8 Violated in 3 structures by 0.07 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 1.7-3.5 4048/2.5=75, 4043/1.8=66...(12) H ARG 123 - HG2 ARG 103 far 14 97 15 - 3.5-6.1 H LEU 118 - HG2 ARG 123 far 0 80 0 - 8.2-10.1 H ALA 61 - HG2 ARG 423 far 0 62 0 - 9.4-13.6 H ALA 61 - HG2 ARG 123 far 0 62 0 - 9.7-14.7 H LEU 118 - HG2 ARG 103 far 0 87 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 8 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.5-3.6 3.9=83, 3568/1.8=76...(17) H ILE 100 - HB3 ARG 103 far 0 100 0 - 5.1-7.6 QE PHE 47 - QB ARG 46 far 0 56 0 - 6.9-7.5 H ARG 103 - HB2 ARG 124 far 0 46 0 - 7.0-13.4 H TRP 72 - QB ARG 46 far 0 55 0 - 7.5-9.0 H ILE 100 - HB2 ARG 124 far 0 45 0 - 8.4-13.4 H GLU 67 - QB ARG 46 far 0 29 0 - 8.6-10.2 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 9.2-10.6 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 10 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 95 97 100 99 2.3-3.4 3569/1.8=75, 4.7=62...(12) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.6-4.0 4.0=97, 1339/2.5=43...(8) H ARG 124 - HB3 ARG 103 far 0 71 0 - 4.6-8.4 H GLY 121 - HB3 ARG 103 far 0 97 0 - 7.3-8.0 H GLY 121 - HB2 ARG 124 far 0 41 0 - 7.6-10.5 H VAL 104 - HB2 ARG 124 far 0 41 0 - 7.6-13.3 H ARG 70 - QB ARG 46 far 0 52 0 - 8.5-10.0 H GLU 41 - QB ARG 46 far 0 53 0 - 8.6-9.5 H LEU 73 - QB ARG 46 far 0 52 0 - 9.0-10.2 H GLY 121 - QB ARG 346 far 0 56 0 - 9.3-14.2 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 2.2-2.7 3.9=77, 3566/1.8=70...(19) H ILE 100 - HB2 ARG 103 far 0 100 0 - 4.7-6.0 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 = 0.95: H VAL 104 + HB2 ARG 103 OK 95 97 100 98 2.1-3.7 4.7=63, 486/3568=61...(12) H ARG 124 - HB2 ARG 103 far 4 71 5 - 4.1-8.9 H GLY 121 - HB2 ARG 103 far 0 97 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 2 out of 3 assignments used, quality = 0.94: HA ARG 103 + HA VAL 104 OK 91 93 100 98 4.7-4.8 2.9/3572=57, ~486=49...(13) HA LEU 118 + HA VAL 104 OK 29 73 40 99 4.6-6.2 4.1/3941=70, 3.0/3586=69...(10) HA GLU 99 - HA VAL 104 far 0 89 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.50 A increased from 5.30 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 2.2-5.5 488=100, 1.7/489=97...(12) QD PHE 92 - HA VAL 104 far 0 87 0 - 7.3-9.0 HZ PHE 92 - HA VAL 104 far 0 99 0 - 8.1-9.9 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 9.7-14.6 Violated in 2 structures by 0.01 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...(7) H ILE 100 - HA VAL 104 far 0 100 0 - 8.4-9.0 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 1.8-4.6 489=94, 2.7/3588=65...(15) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.0-3.8 528=68, 1235/2.6=60...(10) H SER 111 - HA VAL 104 far 0 60 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.8-2.9 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 6.5-7.4 H ARG 124 - HA VAL 104 far 0 71 0 - 8.2-10.6 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 4 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.6-3.2 728=97, 3582/1.9=75...(8) H GLY 121 - HB VAL 104 far 0 97 0 - 5.5-6.7 H ARG 124 - HB VAL 104 far 0 71 0 - 8.3-10.5 H VAL 104 - HB3 PRO 98 far 0 68 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 4.43 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 4.0-4.3 1219/1.9=97, 4.6=92...(10) H GLU 60 - HB VAL 404 far 0 100 0 - 8.4-14.6 H GLN 105 - HB3 PRO 98 far 0 74 0 - 9.7-10.5 H GLU 60 - HB VAL 104 far 0 100 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.63 A increased from 3.90 A): 2 out of 4 assignments used, quality = 0.95: HA ARG 103 + QQG VAL 104 OK 93 93 100 100 4.4-4.6 4.4=100 HA LEU 118 + QQG VAL 104 OK 31 73 45 93 4.0-5.6 3.0/3593=75, ~3586=37...(8) HA PRO 98 - QQG VAL 104 far 0 99 0 - 6.0-6.4 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.5-6.8 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 5 assignments used, quality = 1.00: QD PHE 92 + QQG VAL 104 OK 95 98 100 97 3.4-4.6 148/3591=76, 2.2/3580=69...(5) H LEU 96 + QQG VAL 104 OK 89 99 93 97 4.1-5.4 1188/3591=79...(8) HE22 GLN 107 + QQG VAL 104 OK 63 65 98 99 3.6-5.2 ~489=52, ~1238=44...(10) HE22 GLN 59 - QQG VAL 104 far 0 95 0 - 6.7-9.7 HE22 GLN 59 - QQG VAL 404 far 0 95 0 - 7.6-14.6 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 4 assignments used, quality = 0.97: QE PHE 92 + QQG VAL 104 OK 97 100 100 97 3.1-4.1 165/3591=84, 167/3592=65...(5) QD PHE 50 - QQG VAL 104 far 0 60 0 - 7.5-8.7 QD PHE 50 - QQG VAL 404 far 0 60 0 - 9.8-10.6 QE PHE 92 - QQG VAL 404 far 0 100 0 - 10.0-11.8 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 2.0-2.3 3.7=100 H GLU 60 - QQG VAL 404 far 0 100 0 - 6.5-10.5 H GLU 60 - QQG VAL 104 far 0 100 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.7-1.9 3.3=99, 728/1.9=69...(11) H ALA 115 - QQG VAL 104 far 0 81 0 - 4.9-5.7 H GLY 121 - QQG VAL 104 far 0 100 0 - 5.5-6.3 H GLY 128 - QQG VAL 104 far 0 63 0 - 8.7-15.9 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 2 out of 4 assignments used, quality = 1.00: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.1-3.3 486/3582=85, 495/1219=69...(17) H ILE 100 + QQG VAL 104 OK 91 100 98 94 4.7-5.1 234/3591=60, 284/3592=40...(9) QE PHE 47 - QQG VAL 104 far 0 100 0 - 9.0-9.6 H GLU 67 - QQG VAL 404 far 0 81 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 3.0-4.6 489/2.6=76, 1238/1.9=60...(14) H GLN 107 + QQG VAL 104 OK 95 96 100 99 3.5-3.8 528/2.6=83, 1235=61...(8) H SER 111 - QQG VAL 104 far 0 83 0 - 5.8-6.4 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 2 assignments used, quality = 0.00: H LEU 122 - QQG VAL 104 lone 7 89 98 8 5.1-6.0 616/3946=7 HE21 GLN 64 - QQG VAL 404 far 0 97 0 - 7.6-8.8 Violated in 3 structures by 0.03 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 118 + HA VAL 104 OK 99 100 100 99 2.4-4.6 3.2/3941=80, 3593/2.6=70...(11) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.8-7.0 Violated in 1 structures by 0.01 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 125 - HA VAL 104 far 0 63 0 - 7.6-13.3 QG GLU 99 - HA VAL 104 far 0 99 0 - 8.4-10.1 HG3 GLU 60 - HA VAL 404 far 0 78 0 - 9.3-15.1 Violated in 20 structures by 4.29 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 2.0-4.1 3936/3941=69, 2.7/489=68...(10) Violated in 0 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 4.22 A increased from 3.97 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 3.5-4.2 3591/1.9=97, ~3592=50...(7) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 7.5-8.7 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 = 1.00: QD1 LEU 96 + HA VAL 104 OK 100 100 100 100 5.1-5.9 3591/2.6=100...(6) Violated in 10 structures by 0.09 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + QQG VAL 104 OK 96 100 100 96 1.8-2.2 3589/1.9=37, 2.1/3592=37...(20) 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 = 1.00: QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 3.2-4.0 2.1/3591=94, ~3589=49...(15) QD2 LEU 96 - QQG VAL 404 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.99 A increased from 3.36 A): 1 out of 4 assignments used, quality = 0.79: HB3 LEU 118 + QQG VAL 104 OK 79 92 98 88 1.7-4.4 3586/2.6=41, ~3941=29...(12) QB ALA 102 - QQG VAL 104 far 2 100 3 - 4.6-4.8 QB ALA 55 - QQG VAL 404 far 0 87 0 - 6.9-11.7 QB ALA 55 - QQG VAL 104 far 0 87 0 - 9.5-11.5 Violated in 2 structures by 0.04 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 9 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB2 ARG 103 - QQG VAL 104 poor 18 60 58 53 3.1-4.4 4.7/3582=19, ~3567=11...(9) HB2 PRO 109 - QQG VAL 104 poor 15 73 20 - 3.2-3.8 HB3 GLN 101 - QQG VAL 104 far 14 90 15 - 3.3-4.1 QB ARG 123 - QQG VAL 104 far 0 99 0 - 6.2-7.3 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.7-8.1 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 8.2-10.2 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 9.7-13.7 HB2 GLU 53 - QQG VAL 104 far 0 99 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.63 A increased from 3.23 A): 2 out of 14 assignments used, quality = 0.99: QB GLN 105 + QQG VAL 104 OK 98 99 100 99 3.2-3.6 2.5/3601=64...(10) HB2 LEU 118 + QQG VAL 104 OK 34 85 45 90 1.9-5.0 1.8/3593=63, ~3586=29...(11) HG2 PRO 109 - QQG VAL 104 poor 13 100 53 26 3.7-4.4 2.3/3597=14, 1685/1681=8 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 4.4-6.0 QB GLN 59 - QQG VAL 404 far 0 99 0 - 5.1-10.1 QB GLU 114 - QQG VAL 104 far 0 96 0 - 5.4-6.4 QB GLN 59 - QQG VAL 104 far 0 99 0 - 6.7-9.1 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 6.8-10.4 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 7.1-7.6 QB GLU 67 - QQG VAL 404 far 0 83 0 - 7.3-9.8 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 7.7-8.6 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 8.1-10.9 QB GLU 85 - QQG VAL 104 far 0 81 0 - 8.8-10.3 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.51 A increased from 4.01 A): 1 out of 8 assignments used, quality = 0.99: HG2 GLN 101 + QQG VAL 104 OK 99 100 100 100 2.9-4.6 3503/3591=59, 3504=56...(11) HB2 PRO 58 - QQG VAL 104 poor 17 73 38 60 3.9-5.9 156/3580=37...(4) HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 5.2-7.2 HG3 GLU 60 - QQG VAL 404 far 0 92 0 - 6.6-9.7 HG2 GLU 67 - QQG VAL 404 far 0 100 0 - 7.6-11.7 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.7-8.2 HG3 GLU 60 - QQG VAL 104 far 0 92 0 - 8.3-11.5 HB2 PRO 58 - QQG VAL 404 far 0 73 0 - 10.0-15.2 Violated in 3 structures by 0.01 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 2 assignments used, quality = 0.90: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.6-1.9 3501=62, 738/3582=46...(17) HD3 PRO 109 + QQG VAL 104 OK 24 83 100 29 2.4-4.1 529/1235=11, 3671/1681=8...(5) Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.71 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.87: HA GLN 101 + HB VAL 104 OK 87 87 100 100 4.1-4.7 3597/1.9=75, 738/728=74...(8) HD3 PRO 109 - HB VAL 104 poor 17 83 65 31 4.7-7.2 3597/1.9=21, ~3595=6...(4) HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.7-8.3 Violated in 1 structures by 0.00 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 1 out of 14 assignments used, quality = 0.62: QD1 LEU 93 + QG GLN 105 OK 62 68 100 91 1.7-3.8 1224/2.9=37, 3279/460=29...(10) QD1 LEU 93 - HG2 GLN 101 poor 9 39 23 - 2.9-6.0 HB3 LEU 96 - HG2 GLN 101 far 6 62 10 - 3.5-5.4 QG2 ILE 100 - HG2 GLN 101 far 2 64 3 - 3.3-6.2 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 4.9-7.3 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 5.3-6.6 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 5.7-8.3 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 5.9-9.1 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 7.2-8.8 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 7.8-10.3 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 8.1-10.1 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 8.3-10.7 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 9.5-11.6 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 9.5-11.8 Violated in 2 structures by 0.05 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.63 A increased from 3.42 A): 1 out of 5 assignments used, quality = 0.57: QQG VAL 104 + QB GLN 105 OK 57 60 100 96 3.2-3.6 3.7/1216=56, 4.8=45...(10) QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.0-7.0 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 7.3-8.2 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 7.4-9.4 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 8.3-8.9 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 5 assignments used, quality = 0.96: QQG VAL 104 + HA GLN 105 OK 96 100 100 96 2.8-3.1 1219/2.9=60, 3595/2.5=40...(10) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.7-6.5 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 6.8-7.9 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 6.9-8.2 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 9.6-10.1 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 2.9=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 2.0-2.2 1216=99, 3605/2.1=56...(8) Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.50 A increased from 4.24 A): 1 out of 2 assignments used, quality = 0.87: H VAL 104 + QB GLN 105 OK 87 89 100 99 4.1-4.5 494/1216=84, 3.3/3600=74...(5) H ARG 124 - QB GLN 105 far 0 85 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.98: H GLN 105 + QG GLN 105 OK 98 99 100 100 2.8-4.0 1215=88, 1216/2.1=85...(9) H GLN 105 - HG2 GLN 101 far 0 65 0 - 4.8-6.8 H GLU 60 - HG2 GLN 401 far 0 66 0 - 9.3-12.7 Violated in 3 structures by 0.03 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 5.27 A increased from 4.96 A): 1 out of 6 assignments used, quality = 0.71: QG GLN 105 + QA GLY 106 OK 71 87 100 82 3.4-5.1 1418/4.6=65, 2.1/461=23...(4) HG3 GLU 60 - QA GLY 421 poor 7 37 20 - 5.2-14.5 HG2 GLU 60 - QA GLY 421 far 1 44 3 - 5.9-14.4 HG2 GLU 67 - QA GLY 421 far 0 67 0 - 6.2-10.6 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 7.1-10.5 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.6-10.5 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 13 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.8-4.6 4003=99, 1324/2.9=91...(16) HB3 GLU 125 - QA GLY 121 lone 0 69 63 1 2.0-10.5 HB3 ARG 103 - QA GLY 106 far 0 73 0 - 5.9-7.2 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.2-7.2 HB VAL 104 - QA GLY 121 far 0 43 0 - 6.3-7.6 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.9-7.3 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 6.9-8.0 HG LEU 122 - QA GLY 106 far 0 99 0 - 7.2-9.4 QB ARG 46 - QA GLY 421 far 0 58 0 - 7.9-12.4 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 8.2-9.0 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 8.4-10.0 HG LEU 118 - QA GLY 106 far 0 99 0 - 8.5-9.7 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 9.0-15.6 Violated in 0 structures by 0.00 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 5.6-5.7 1327/2.9=90, 3.0/4003=83...(15) HB3 LEU 122 - QA GLY 106 far 0 78 0 - 7.1-8.6 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 7.6-10.8 QG ARG 66 - QA GLY 421 far 0 71 0 - 9.0-13.9 QB ALA 95 - QA GLY 421 far 0 50 0 - 9.1-12.2 QB ALA 43 - QA GLY 421 far 0 55 0 - 9.3-14.2 Violated in 20 structures by 0.12 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 3 out of 9 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 97 97 100 99 4.9-5.1 1235/2.9=75, 3601/4.6=65...(9) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.6-5.3 3995/2.9=88, 2.1/4003=86...(16) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 4.6-5.3 2.1/4003=86, 3991/2.9=80...(16) QG2 ILE 100 - QA GLY 121 far 5 55 10 - 5.6-7.6 QD1 LEU 122 - QA GLY 106 lone 5 95 68 8 5.0-6.1 1235/2.9=5, 1240/506=2 QD2 LEU 122 - QA GLY 106 lone 1 93 25 4 4.6-7.8 ~1235=4 QQG VAL 104 - QA GLY 121 far 0 65 0 - 5.9-6.8 QD1 ILE 100 - QA GLY 121 far 0 70 0 - 6.6-8.1 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.99: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.9-2.9 2.9=100 HE21 GLN 107 - QA GLY 106 far 7 87 8 - 4.0-7.0 HE21 GLN 107 - QA GLY 121 far 0 55 0 - 5.2-7.8 H GLN 107 - QA GLY 121 far 0 69 0 - 9.0-10.3 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 3 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.8-2.9 2.9=100 HE21 GLN 64 - QA GLY 421 far 5 70 8 - 4.7-11.5 H LEU 122 - QA GLY 106 far 0 100 0 - 9.4-10.5 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 5 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 far 4 39 10 - 4.0-7.5 H VAL 104 - QA GLY 106 far 0 98 0 - 5.7-6.4 H VAL 104 - QA GLY 121 far 0 66 0 - 7.7-8.7 H ALA 115 - QA GLY 121 far 0 37 0 - 9.4-10.2 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 4.2-4.5 597/2.5=96, 594/2.9=73, ~614=42 H ALA 55 - QA GLY 421 far 0 70 0 - 9.7-19.7 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 5 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.6-2.7 3935=99, 2.1/3933=70...(12) QD2 LEU 118 + QB GLN 107 OK 97 97 100 100 2.1-3.3 3933=97, 2.1/3935=74...(12) QD1 LEU 93 - QB GLN 107 far 0 97 0 - 4.8-5.9 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 5.8-7.0 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.63: HD3 PRO 109 + QB GLN 107 OK 63 73 100 86 2.8-4.6 529/3.4=57, 3709/4.0=40...(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 16 assignments used, quality = 0.00: QD2 LEU 122 - HA GLN 107 far 5 95 5 - 3.4-8.3 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 4.2-5.9 QQG VAL 104 - HA ARG 108 far 0 57 0 - 4.5-5.2 QQG VAL 104 - HA GLN 107 far 0 98 0 - 5.0-5.4 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 5.4-6.7 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 6.9-8.4 QD1 ILE 100 - HA ALA 61 far 0 96 0 - 7.1-12.2 QG2 ILE 100 - HA ALA 61 far 0 78 0 - 7.2-11.5 QD2 LEU 122 - HA ARG 108 far 0 53 0 - 7.4-10.7 QQG VAL 104 - HA ALA 61 far 0 93 0 - 8.0-9.9 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 8.4-9.5 QD1 ILE 100 - HA ALA 361 far 0 96 0 - 8.5-11.3 QQG VAL 104 - HA ALA 361 far 0 93 0 - 9.2-10.6 QG2 ILE 100 - HA ALA 361 far 0 78 0 - 9.4-10.3 QG1 VAL 88 - HA ALA 361 far 0 62 0 - 9.5-11.5 QG2 ILE 100 - HA ARG 108 far 0 45 0 - 9.8-10.8 Violated in 20 structures by 0.76 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.69 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 2.9-3.8 3936=98, 3935/2.1=76...(15) QD2 LEU 118 + QG GLN 107 OK 97 97 100 100 2.1-4.2 3933/2.1=71, 2.1/3936=69...(14) QG2 ILE 100 - QG GLN 107 far 0 71 0 - 5.8-7.8 QD1 LEU 93 - QG GLN 107 far 0 97 0 - 6.0-7.6 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 8.9-11.5 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 - 6.6-8.1 Violated in 20 structures by 2.67 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 GLN 107 far 0 69 0 - 10.0-16.8 Violated in 20 structures by 10.02 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 2.1-2.3 3.4=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.5-3.2 4.0=100 H SER 111 - QB GLN 107 far 0 95 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 5.50 A increased from 4.68 A): 1 out of 2 assignments used, quality = 0.87: H LEU 118 + QB GLN 107 OK 87 89 100 98 4.9-5.8 3921/3935=86, 3916/3933=86 H GLU 114 - QB GLN 107 far 0 81 0 - 7.9-9.6 Violated in 10 structures by 0.12 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 2 out of 6 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 107 + HA GLN 107 OK 49 85 63 92 3.3-4.6 2.7/1424=63, 508=40...(7) H GLN 107 - HA ARG 108 far 6 60 10 - 4.2-4.8 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 4.6-8.5 H SER 111 - HA ARG 108 far 0 53 0 - 6.1-6.8 H SER 111 - HA GLN 107 far 0 95 0 - 9.9-10.3 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 2.7-3.5 2.7=100 H GLN 107 + QG GLN 107 OK 94 95 100 99 2.9-3.9 1233/2.1=73, 1232=68...(12) H SER 111 - QG GLN 107 far 0 81 0 - 8.4-9.7 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 4 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.3-2.6 3.4=100 HE21 GLN 64 - HG3 GLN 364 far 0 99 0 - 7.5-18.6 H LEU 122 - HG3 GLN 364 far 0 92 0 - 8.7-12.8 H PHE 47 - HG3 GLN 64 far 0 97 0 - 9.3-10.8 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 7 assignments used, quality = 0.00: HE21 GLN 59 - HG3 GLN 364 far 5 100 5 - 2.5-6.7 H ALA 95 - HG3 GLN 64 far 0 99 0 - 5.7-9.7 H GLY 57 - HG3 GLN 364 far 0 99 0 - 7.0-14.5 HE21 GLN 101 - HG3 GLN 64 far 0 100 0 - 8.4-12.6 H LEU 122 - HG3 GLN 364 far 0 76 0 - 8.7-12.8 H PHE 47 - HG3 GLN 64 far 0 63 0 - 9.3-10.8 H GLY 57 - HG3 GLN 64 far 0 99 0 - 9.4-11.2 Violated in 19 structures by 2.00 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 - QG ARG 108 far 0 96 0 - 6.0-6.6 QD1 LEU 122 - QG ARG 108 far 0 92 0 - 7.9-9.4 QD2 LEU 122 - QG ARG 108 far 0 90 0 - 8.0-11.5 Violated in 20 structures by 2.21 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 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 4 assignments used, quality = 0.00: HA GLN 105 - QG ARG 108 far 0 87 0 - 5.9-7.5 HB3 SER 111 - QG ARG 108 far 0 100 0 - 7.5-9.3 QA GLY 127 - QG ARG 108 far 0 73 0 - 8.7-21.3 HA PRO 112 - QG ARG 108 far 0 96 0 - 9.9-11.0 Violated in 20 structures by 2.24 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 3.4=100 HA GLN 107 - QG ARG 108 far 0 97 0 - 5.8-6.1 HB2 SER 111 - QG ARG 108 far 0 99 0 - 8.8-10.4 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 16 assignments used, quality = 0.00: QD2 LEU 122 - HA GLN 107 far 7 49 15 - 3.4-8.3 QD1 LEU 122 - HA GLN 107 far 5 51 10 - 4.2-5.9 QQG VAL 104 - HA ARG 108 far 0 96 0 - 4.5-5.2 QQG VAL 104 - HA GLN 107 far 0 54 0 - 5.0-5.4 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 5.4-6.7 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 6.9-8.4 QD1 ILE 100 - HA ALA 61 far 0 74 0 - 7.1-12.2 QG2 ILE 100 - HA ALA 61 far 0 62 0 - 7.2-11.5 QD2 LEU 122 - HA ARG 108 far 0 90 0 - 7.4-10.7 QQG VAL 104 - HA ALA 61 far 0 67 0 - 8.0-9.9 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 8.4-9.5 QD1 ILE 100 - HA ALA 361 far 0 74 0 - 8.5-11.3 QQG VAL 104 - HA ALA 361 far 0 67 0 - 9.2-10.6 QG2 ILE 100 - HA ALA 361 far 0 62 0 - 9.4-10.3 QG1 VAL 88 - HA ALA 361 far 0 49 0 - 9.5-11.5 QG2 ILE 100 - HA ARG 108 far 0 90 0 - 9.8-10.8 Violated in 17 structures by 0.32 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.98: HA ARG 108 + HD2 ARG 108 OK 98 100 100 98 2.8-3.8 1273/1.8=66, 3.0/3644=60...(6) HA GLN 107 - HD2 ARG 108 far 0 97 0 - 6.1-7.0 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 9.3-13.2 Violated in 2 structures by 0.00 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 2.7-4.1 1273=100, 3635/1.8=87...(6) HA GLN 107 - HD3 ARG 108 far 0 97 0 - 6.2-8.2 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 8.4-13.3 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 2 assignments used, quality = 0.00: HB3 SER 111 - HD3 ARG 108 far 0 100 0 - 7.1-12.0 HA GLN 105 - HD3 ARG 108 far 0 73 0 - 7.4-8.9 Violated in 20 structures by 3.80 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 105 - HD2 ARG 108 far 0 73 0 - 5.9-9.1 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 7.8-12.0 QA GLY 127 - HD2 ARG 108 far 0 57 0 - 9.7-23.4 Violated in 20 structures by 3.58 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 - HD2 ARG 108 far 0 96 0 - 6.5-7.8 QD1 LEU 122 - HD2 ARG 108 far 0 92 0 - 8.4-10.2 QD2 LEU 122 - HD2 ARG 108 far 0 90 0 - 8.5-12.7 Violated in 20 structures by 3.75 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 - HD3 ARG 108 far 0 96 0 - 6.6-8.3 QD2 LEU 122 - HD3 ARG 108 far 0 90 0 - 9.5-13.7 QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 9.6-11.3 Violated in 20 structures by 3.76 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 3.0-3.7 4.0=80, 1.8/3642=74...(6) Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: HD2 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.0-3.8 4.0=80, 1.8/3641=74...(6) QD ARG 103 - HB3 ARG 108 far 0 76 0 - 9.0-11.8 Violated in 3 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 = 0.87: HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.8-3.0 3.0=100 HD3 ARG 108 + HB2 ARG 108 OK 63 100 65 98 2.2-4.2 1.8/3644=67, 4.0=63...(6) 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 3 assignments used, quality = 0.98: HD2 ARG 108 + HB2 ARG 108 OK 98 100 100 98 2.1-3.7 4.0=72, 3635/3.0=52...(6) QD ARG 103 - HB2 ARG 108 far 0 60 0 - 9.2-11.9 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 9.6-11.2 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 3 assignments used, quality = 0.00: QQG VAL 104 - HB3 ARG 108 far 0 96 0 - 6.2-6.8 QD2 LEU 122 - HB3 ARG 108 far 0 90 0 - 7.2-11.4 QD1 LEU 122 - HB3 ARG 108 far 0 92 0 - 7.4-9.0 Violated in 20 structures by 2.35 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 9 assignments used, quality = 0.00: QD2 LEU 118 - HB2 ARG 108 far 0 73 0 - 5.2-6.6 QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 6.0-6.8 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 7.1-7.9 QD2 LEU 122 - HB2 ARG 108 far 0 76 0 - 7.1-11.7 QD1 LEU 122 - HB2 ARG 108 far 0 78 0 - 7.3-9.2 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 8.2-10.7 QG1 VAL 88 - HG2 ARG 70 far 0 66 0 - 9.1-10.7 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 9.2-10.5 Violated in 20 structures by 0.80 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLN 107 - HB3 ARG 108 lone 11 97 100 11 4.3-4.8 3648/1.8=7, 1275=4 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLN 107 - HB2 ARG 108 lone 9 97 100 8 4.3-4.8 3647/1.8=8 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 4.0-4.3 4.5=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 0 assignments used, quality = 0.00: 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 0 assignments used, quality = 0.00: Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.78: H ARG 74 + HG2 ARG 70 OK 78 79 100 98 3.3-4.1 314/4.1=61, 2604/1.8=54...(8) Violated in 1 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 - 9.3-11.0 Violated in 20 structures by 5.95 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.3 3.0=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 3.4-3.5 3.6=100 H CYS 49 - HA ALA 61 far 0 71 0 - 8.3-10.2 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 4 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.9 3.0=100 H ALA 61 - HA ALA 361 far 0 74 0 - 4.9-11.4 H GLY 94 - HA ALA 61 far 0 59 0 - 5.8-7.8 H ARG 123 - HA GLN 107 far 0 55 0 - 9.4-11.3 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 1.2-2.9 71=100, 266/2.1=90...(11) QE PHE 50 - HA ALA 361 far 0 74 0 - 7.1-13.6 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 = 0.92: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.5-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 70 74 100 96 3.1-4.1 908/2349=52, 909/2330=51...(7) H LEU 62 - HA ALA 361 far 0 74 0 - 6.5-11.1 H GLN 64 - HA ALA 361 far 0 74 0 - 6.6-15.2 H LEU 93 - HA ALA 61 far 0 70 0 - 6.8-8.6 H LEU 93 - HA ARG 108 far 0 97 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.62: H LEU 65 + HA ALA 61 OK 62 63 100 99 3.3-4.6 207=84, 931/2330=57...(6) H CYS 69 - HA ALA 61 far 0 46 0 - 8.1-10.0 H LEU 65 - HA ALA 361 far 0 63 0 - 9.4-15.6 Violated in 0 structures by 0.00 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 1 assignment used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.93: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-2.7 2.3=100 HB2 ARG 108 - HD3 PRO 109 far 0 100 0 - 4.6-5.0 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-2.7 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 0 99 0 - 4.6-5.0 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 3 out of 5 assignments used, quality = 0.97: QD1 LEU 118 + HD3 PRO 109 OK 79 83 98 98 2.5-3.4 3940/1.8=47, 3924/3.6=36...(17) QD2 LEU 118 + HD3 PRO 109 OK 66 100 68 98 2.8-5.8 3939/1.8=50, 3689/3.0=43...(18) QD1 LEU 93 + HD3 PRO 109 OK 63 76 100 84 3.3-4.2 3270/2.3=48, 3275=42...(5) QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 7.8-9.9 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 9.0-10.0 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 1 assignment used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 3.6-4.2 1686/1.8=85, 3686/3.0=83...(15) Violated in 0 structures by 0.00 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 6 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 4.9-6.6 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 5.0-6.7 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 6.0-6.6 QB GLN 59 - HD3 PRO 409 far 0 100 0 - 9.4-15.8 QB GLU 85 - HD3 PRO 109 far 0 93 0 - 9.6-12.1 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 - 9.2-10.4 HD2 PRO 112 - HD3 PRO 109 far 0 99 0 - 9.4-10.2 Violated in 20 structures by 5.07 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 3.7-4.6 1686=93, 3686/3.0=84...(15) Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 4.39 A increased from 3.70 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 118 + HD2 PRO 109 OK 100 100 100 100 2.9-4.6 3939=65, 2.1/3940=56...(18) QD1 LEU 118 + HD2 PRO 109 OK 83 83 100 100 1.9-4.4 3940=63, 2.1/3939=52...(17) QD1 LEU 93 + HD2 PRO 109 OK 70 76 100 92 3.7-4.4 3270/2.3=62, 3275/1.8=60...(5) QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 7.7-10.0 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 9.2-10.1 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 5 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 4.5-7.5 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 5.3-7.2 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.8-6.8 QB GLN 59 - HD2 PRO 409 far 0 100 0 - 9.4-15.9 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 - HD2 PRO 109 far 0 99 0 - 9.0-10.6 HD2 PRO 112 - HD2 PRO 109 far 0 99 0 - 9.3-10.3 Violated in 20 structures by 5.26 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 1 out of 9 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 4.3-6.8 QB GLU 114 - HG3 PRO 109 far 0 100 0 - 4.5-6.2 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 6.6-7.4 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 7.9-14.0 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 8.4-8.9 QB GLU 67 - HG3 PRO 409 far 0 95 0 - 8.6-11.5 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 8.8-10.4 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 3 out of 6 assignments used, quality = 0.98: QD1 LEU 118 + HG3 PRO 109 OK 81 83 100 97 1.8-3.3 3940/2.3=38, 3924/3.8=30...(16) QD2 LEU 118 + HG3 PRO 109 OK 71 100 73 98 3.3-5.0 3689/2.3=46, 3939/2.3=41...(17) QD1 LEU 93 + HG3 PRO 109 OK 65 76 100 86 2.7-3.9 3270=56, 2.1/3266=41...(6) QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 7.0-8.6 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 7.5-8.2 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 4.09 A increased from 3.64 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 118 + HB3 PRO 109 OK 97 97 100 100 2.7-4.4 3689/1.8=60, 3939/3.0=50...(17) QD1 LEU 118 + HB3 PRO 109 OK 65 65 100 99 2.9-4.1 3924/2.3=45, ~3689=40...(15) QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 6.9-7.9 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 1.8-2.3 1684/1.8=66...(16) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 7.8-10.7 HG LEU 62 - HB3 PRO 409 far 0 87 0 - 9.0-15.7 Violated in 0 structures by 0.00 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 6 assignments used, quality = 0.94: QD2 LEU 118 + HB2 PRO 109 OK 87 97 100 90 1.6-3.2 3939/3.0=23, 3685/1.8=21...(19) QD1 LEU 118 + HB2 PRO 109 OK 55 65 100 84 1.6-2.7 3924/2.3=22, 3940/3.0=17...(17) QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 7.7-8.9 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 7.9-8.8 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 9.7-13.6 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 9.8-11.1 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 3 assignments used, quality = 0.00: HB3 ARG 124 - HB3 PRO 126 far 0 95 0 - 4.4-10.1 HB2 ARG 108 - HB2 PRO 109 far 0 68 0 - 6.5-7.2 HB3 GLU 53 - HB3 PRO 426 far 0 98 0 - 9.4-23.6 Violated in 20 structures by 2.93 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 118 - HB3 PRO 109 far 0 68 0 - 6.9-8.2 HA LEU 86 - HB3 PRO 109 far 0 73 0 - 9.1-10.2 Violated in 20 structures by 2.57 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 118 - HB2 PRO 109 far 0 83 0 - 5.3-6.7 HA LEU 118 - HB3 PRO 126 far 0 78 0 - 8.6-18.9 HA ARG 103 - HB3 PRO 126 far 0 94 0 - 8.6-16.8 HA GLU 99 - HB3 PRO 126 far 0 76 0 - 9.5-19.7 Violated in 20 structures by 2.47 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 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.85: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 2.1-3.2 4.3=100 H GLU 113 - HB3 PRO 109 far 17 98 18 - 5.5-6.3 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 3.4-4.0 4.3=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.78: H ALA 115 + HG3 PRO 109 OK 78 78 100 100 3.9-5.0 3704/2.3=91, 3703/2.3=80...(18) H VAL 104 - HG3 PRO 109 far 0 100 0 - 7.0-7.8 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.4-10.6 Violated in 2 structures by 0.01 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 3 assignments used, quality = 0.00: H ARG 124 - HG3 PRO 97 far 0 69 0 - 8.4-12.6 H VAL 104 - HG2 PRO 109 far 0 97 0 - 8.6-9.4 H VAL 104 - HG3 PRO 97 far 0 95 0 - 9.3-10.1 Violated in 20 structures by 3.77 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 2.2-2.2 1261=100, 553/2.3=85...(16) HE21 GLN 107 - HB3 PRO 109 far 10 65 15 - 5.0-10.0 H GLN 107 - HB3 PRO 109 far 0 100 0 - 7.4-8.1 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 3 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.4-3.0 3704/1.8=93, 1283=89...(18) H VAL 104 - HB3 PRO 109 far 0 99 0 - 9.2-10.0 H GLY 121 - HB3 PRO 109 far 0 99 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 2 out of 4 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.9-4.0 1261/1.8=97, 553/2.3=85...(12) HE21 GLN 107 + HB2 PRO 109 OK 26 65 68 59 3.4-8.3 1.7/1243=26, 1238=18...(6) H GLN 107 - HB2 PRO 109 far 0 100 0 - 6.2-6.8 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 9.2-21.2 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 3 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.4-3.0 3704/1.8=93, 1283=89...(18) H VAL 104 - HB3 PRO 109 far 0 99 0 - 9.2-10.0 H GLY 121 - HB3 PRO 109 far 0 99 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 2.9-3.6 1283/1.8=74, 3.1/1684=44...(18) H GLY 128 - HB3 PRO 126 far 4 78 5 - 3.9-8.2 H VAL 104 - HB2 PRO 109 far 0 99 0 - 7.6-8.6 H GLY 121 - HB3 PRO 126 far 0 97 0 - 8.5-17.4 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.5-9.0 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 = 0.98: H ARG 108 + HD2 PRO 109 OK 98 100 100 98 2.3-3.2 4.8=84, 3709/1.8=72...(8) Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 99 100 100 100 3.6-5.5 529/1.8=93, 491/3706=78...(5) H SER 111 + HD2 PRO 109 OK 95 95 100 100 4.7-5.8 1261/3.0=88, 1262/2.3=88...(9) HE21 GLN 107 + HD2 PRO 109 OK 38 85 63 72 4.6-8.6 1238/3.0=22...(7) 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 3.9-5.0 529=97, 491/4.8=74...(7) H SER 111 + HD3 PRO 109 OK 95 95 100 100 4.8-5.8 1261/3.0=88, 1262/2.3=88...(9) HE21 GLN 107 + HD3 PRO 109 OK 38 85 50 90 3.2-8.3 4.0/3616=51, 6.9/529=38...(11) 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 2.3-3.1 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 = 0.94: HA PRO 109 + HA2 GLY 110 OK 94 100 100 94 4.6-4.7 553/3.5=59, 2.3/3714=56...(5) Violated in 0 structures by 0.00 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 2 out of 6 assignments used, quality = 1.00: HG2 PRO 109 + HA2 GLY 110 OK 98 98 100 100 4.6-4.8 1254/2.9=86, 2.3/3714=72...(6) QB GLU 114 + HA2 GLY 110 OK 88 89 100 99 4.3-5.5 3857/3.5=70...(8) QB GLU 85 - HA2 GLY 110 far 0 68 0 - 6.2-8.4 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 8.8-10.2 QB GLU 67 - HA2 GLY 410 far 0 71 0 - 9.3-11.5 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.9-10.0 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 3.2-4.6 3715/1.8=77, 1264/3.5=69 QD2 LEU 93 - HA2 GLY 110 far 0 100 0 - 8.4-9.9 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 3 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.3-4.8 2.3/3711=90, 1261/3.5=87...(7) HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 9.1-9.4 HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 9.2-9.9 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 1.9-3.2 3713/1.8=81, 1264/3.5=70 QD2 LEU 93 - HA3 GLY 110 far 0 100 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 110 + HA3 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 3.1-3.3 3.5=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.7-10.3 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 2.8-3.0 2.9=100 H GLU 113 - HA2 GLY 110 far 0 99 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 3.2-3.4 3.5=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 9.3-10.0 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 3 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.5 2.9=100 H GLU 113 - HA3 GLY 110 far 0 100 0 - 7.7-8.3 H VAL 88 - HA3 GLY 110 far 0 60 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.5-5.0 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 4.12 A increased from 3.88 A): 1 out of 3 assignments used, quality = 0.62: HA2 GLY 110 + HB3 SER 111 OK 62 76 100 82 3.8-4.1 3.5/557=57, ~559=24...(5) HA GLU 81 - HB3 SER 111 far 0 98 0 - 8.4-11.0 HA GLU 81 - HB3 SER 411 far 0 98 0 - 8.9-13.2 Violated in 1 structures by 0.00 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 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.7-3.2 4.1=100 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 3.8-4.4 550/1.8=93, 545/3.0=66...(7) H GLY 110 + HB3 SER 111 OK 85 96 90 99 4.8-5.3 2.9/3722=75, 537/557=73...(5) H VAL 88 - HB3 SER 111 far 0 60 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.6-5.8 HA PHE 92 - HB2 SER 111 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.60: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 3.4-3.8 1.8/3734=76, 4.6=66...(11) HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 4.9-5.6 HA GLU 81 - HB2 SER 111 far 0 100 0 - 6.7-9.9 HA GLU 81 - HB2 SER 411 far 0 100 0 - 8.1-11.9 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 2.2-2.9 3.0=100 HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.5-4.5 HA ARG 108 - HA SER 111 far 0 99 0 - 8.6-9.2 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 6 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...(12) HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.6-4.9 HA GLU 113 - HA SER 111 far 0 81 0 - 6.9-7.1 HA GLU 81 - HA SER 111 far 0 93 0 - 7.5-9.8 HA ARG 66 - HA SER 111 far 0 85 0 - 8.2-10.9 HA GLU 81 - HA SER 411 far 0 93 0 - 9.9-13.6 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 4 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.8-2.9 3.0=100 HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4 HA PHE 92 - HA SER 111 far 0 100 0 - 8.6-9.4 HA GLN 91 - HA SER 111 far 0 85 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.4-2.7 3.8=87, 1.8/3730=69...(11) 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 2 assignments used, quality = 0.99: HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 3.4-3.6 3763/1.8=69, 4.6=64...(11) HA ALA 63 - HB3 SER 411 far 0 73 0 - 6.8-10.8 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 2.1-2.5 3763=87, 1.8/3728=75...(10) HA GLN 64 - HB2 SER 411 far 0 81 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 3.5-4.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.2-3.9 550=100, 545/3.0=61...(5) H GLY 110 - HB2 SER 111 far 0 96 0 - 5.6-6.3 H VAL 88 - HB2 SER 111 far 0 60 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 89 + HA SER 111 OK 89 92 100 97 1.8-3.7 3193=76, 1264/2.9=55...(6) QD2 LEU 93 - HA SER 111 far 0 100 0 - 7.4-9.5 Violated in 1 structures by 0.00 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 1 out of 8 assignments used, quality = 0.83: QB GLU 114 + HB3 SER 111 OK 83 95 100 88 2.9-4.4 3857/557=69, ~572=36...(5) QB GLU 85 - HB3 SER 111 poor 16 78 95 21 4.2-5.8 3043/3725=20 HG2 PRO 109 - HB3 SER 111 far 0 100 0 - 5.9-6.3 HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 6.8-7.0 QB GLU 67 - HB3 SER 411 far 0 81 0 - 6.9-9.2 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 9.4-10.9 QB GLN 59 - HB3 SER 111 far 0 98 0 - 9.8-13.6 QB GLN 59 - HB3 SER 411 far 0 98 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 5.11 A increased from 4.81 A): 1 out of 4 assignments used, quality = 0.92: HB3 PRO 109 + HB3 SER 111 OK 92 99 100 93 4.4-5.1 1261/557=75, 3740/1.8=40...(4) HB3 GLU 113 - HB3 SER 111 far 0 73 0 - 5.8-6.3 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 6.7-6.8 HB2 LYS 80 - HB3 SER 411 far 0 81 0 - 8.6-12.2 Violated in 1 structures by 0.00 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.50 A increased from 5.00 A): 1 out of 5 assignments used, quality = 0.81: HB3 PRO 109 + HB2 SER 111 OK 81 92 100 88 4.9-5.9 1261/554=76, 3739/1.8=50 QB ARG 66 - HB2 SER 411 lone 0 97 45 1 5.4-8.4 QB ARG 66 - HB2 SER 111 far 0 97 0 - 7.6-10.3 HB2 LYS 80 - HB2 SER 411 far 0 100 0 - 8.5-11.7 QB ALA 61 - HB2 SER 111 far 0 78 0 - 9.4-11.2 Violated in 3 structures by 0.05 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 5.46 A increased from 4.85 A): 2 out of 7 assignments used, quality = 1.00: HB2 LEU 89 + HA PRO 112 OK 99 100 100 99 4.2-5.5 3.2/3744=94, 3758/3.6=43...(7) HG3 GLU 114 + HA PRO 112 OK 84 100 90 94 4.8-6.4 3865/3804=67...(4) HG3 GLU 85 - HA PRO 112 far 0 99 0 - 8.1-9.2 HB VAL 119 - HA PRO 112 far 0 100 0 - 8.6-10.5 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 8.6-9.7 HG3 GLU 67 - HA PRO 412 far 0 95 0 - 8.8-14.4 HB2 GLN 64 - HA PRO 112 far 0 90 0 - 9.4-12.7 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 3 assignments used, quality = 0.95: QB ALA 115 + HA PRO 112 OK 92 100 100 92 2.5-3.0 1680/3744=51...(8) HG LEU 62 + HA PRO 112 OK 42 99 43 99 2.8-6.1 2.1/2289=59, 2.1/3745=46...(17) HG LEU 62 - HA PRO 412 far 0 99 0 - 5.4-10.5 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 8 assignments used, quality = 1.00: QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 3.2-3.8 3796/2.3=80, 3794/2.3=79...(12) QD1 LEU 93 - HA PRO 112 far 2 60 3 - 4.9-8.0 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 5.9-7.6 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 5.9-6.8 QG1 VAL 88 - HA PRO 412 far 0 100 0 - 8.1-9.4 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 8.3-10.6 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 8.6-9.6 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.59 A increased from 3.38 A): 1 out of 5 assignments used, quality = 0.80: QD2 LEU 89 + HA PRO 112 OK 80 90 100 88 2.8-3.6 1680/3742=36...(12) QD1 LEU 65 - HA PRO 112 far 8 100 8 - 4.1-5.1 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 6.6-7.7 QD1 LEU 65 - HA PRO 412 far 0 100 0 - 8.4-9.7 QD1 LEU 84 - HA PRO 112 far 0 93 0 - 9.6-10.6 Violated in 1 structures by 0.00 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HA PRO 112 OK 85 85 100 100 3.2-4.8 2.1/2289=84, 3791/2.3=70...(21) QD1 LEU 62 - HA PRO 412 far 11 85 13 - 4.1-7.7 Violated in 3 structures by 0.06 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HA PRO 112 OK 100 100 100 100 2.9-3.9 2289=96, 2265/2.3=87...(25) QD2 LEU 62 - HA PRO 412 far 0 100 0 - 5.9-7.1 QD1 LEU 73 - HA PRO 112 far 0 100 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HG3 PRO 112 OK 100 100 100 100 2.6-3.4 2265/2.3=84, 8210/2.3=83...(17) QD2 LEU 62 - HG3 PRO 412 poor 20 100 20 - 4.3-5.9 QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.85 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HG3 PRO 112 OK 85 85 100 100 3.5-4.9 2.1/3747=89, 3791/2.3=79...(16) QD1 LEU 62 - HG3 PRO 412 far 11 85 13 - 3.2-6.7 Violated in 3 structures by 0.01 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 112 OK 100 100 100 100 2.8-3.5 2265/2.3=96, 8210/2.3=96...(18) QD2 LEU 62 - HG2 PRO 412 far 5 100 5 - 5.4-6.6 QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 6.9-8.9 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): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + HG2 PRO 112 OK 96 96 100 100 4.2-5.4 3791/2.3=92, 3748/1.8=90...(15) QD1 LEU 62 - HG2 PRO 412 far 12 96 13 - 4.2-6.7 Violated in 3 structures by 0.01 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 2.0-2.7 2265=94, 8210/1.8=94...(26) QD2 LEU 62 - HB3 PRO 412 far 0 100 0 - 5.4-6.5 QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 7.8-9.6 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 1.3-2.0 2266=100, 2265/1.8=87...(25) QD2 LEU 62 + HB2 PRO 412 OK 44 100 58 77 4.0-5.1 ~8267=44, 2.1/3792=26...(7) QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 8.7-10.6 HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.83 A increased from 4.54 A): 1 out of 3 assignments used, quality = 0.68: QD1 LEU 89 + HD3 PRO 112 OK 68 68 100 100 3.3-4.7 3737/3.8=66, 3775/1.8=63...(10) QD2 LEU 93 - HD3 PRO 112 far 0 99 0 - 7.5-9.9 HG LEU 73 - HD3 PRO 112 far 0 100 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 1.5-2.9 1.8/3758=83, 3774/1.8=76...(12) HB3 LEU 62 - HD3 PRO 112 far 0 78 0 - 5.8-8.9 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 6.4-7.7 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 6.9-7.7 HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 7.1-12.9 Violated in 0 structures by 0.00 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 1 out of 6 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 6.4-9.3 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 7.4-8.5 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 7.8-9.6 HG3 PRO 112 - HD3 PRO 412 far 0 100 0 - 8.6-11.3 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 1 out of 6 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.1-6.7 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 7.2-7.4 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 7.6-8.8 HB3 GLU 113 - HD3 PRO 412 far 0 85 0 - 8.2-11.9 HB2 LYS 80 - HD3 PRO 112 far 0 68 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 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 - 7.7-13.1 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 8.3-10.2 HG2 PRO 112 - HD3 PRO 412 far 0 97 0 - 9.5-12.0 HG2 GLN 59 - HD3 PRO 112 far 0 73 0 - 9.6-13.0 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 3 assignments used, quality = 0.78: HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 100 1.7-3.2 1.8/3754=70, 3.2/3753=62...(12) HG3 GLU 114 - HD3 PRO 112 far 11 87 13 - 5.3-6.6 HG3 GLU 85 - HD3 PRO 112 lone 5 60 85 10 4.6-5.7 ~3784=10 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 0 assignments used, quality = 0.00: Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 11 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.4-5.5 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 5.8-8.1 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 6.7-9.6 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.8-6.9 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 7.1-8.0 HA GLU 81 - HD2 PRO 412 far 0 76 0 - 7.8-11.1 HA GLU 113 - HD2 PRO 412 far 0 96 0 - 8.2-11.9 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 8.4-12.8 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 9.2-10.2 HA LYS 80 - HD2 PRO 112 far 0 83 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.4-3.8 4.6=90, 3734/1.8=86...(11) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 2.1-2.5 3734=99, 1.8/3733=80...(10) HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.9-7.0 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 2.4-2.7 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 1 assignment used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.6-4.7 3732/2.3=86, 3730/2.3=85...(11) 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 4.5-4.7 3732/2.3=95, 3730/2.3=93...(11) Violated in 0 structures by 0.00 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: HA PRO 112 + HD2 PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 111 + HD2 PRO 112 OK 97 97 100 100 3.4-3.6 3733=96, 1.8/3734=79...(11) HA PHE 92 - HD2 PRO 112 far 0 98 0 - 8.8-9.3 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 8.9-10.7 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 9.5-13.5 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 6 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 4.5-4.7 3733/1.8=79, 4.6=73...(11) HA PHE 92 - HD3 PRO 112 far 0 98 0 - 7.4-8.2 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 8.8-9.5 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 9.0-10.8 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 9.7-13.1 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 2.7-2.7 2.3=100 HG2 PRO 112 - HD2 PRO 412 far 0 100 0 - 8.5-11.3 HB3 CYS 69 - HD2 PRO 112 far 0 71 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.75 A increased from 4.47 A): 1 out of 2 assignments used, quality = 0.54: HB2 GLU 113 + HD2 PRO 112 OK 54 65 100 82 4.1-4.7 1268/549=78, ~3801=15 HB2 GLU 113 - HD2 PRO 412 far 0 65 0 - 8.7-12.2 Violated in 1 structures by 0.01 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 7.7-11.0 HG3 PRO 112 - HD2 PRO 412 far 0 100 0 - 7.7-10.8 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 8.0-10.7 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 8.5-9.8 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 8 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 0 85 0 - 5.8-5.9 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.1-6.6 HB3 GLU 113 - HD2 PRO 412 far 0 85 0 - 8.4-12.2 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 8.4-9.5 HB2 LYS 80 - HD2 PRO 412 far 0 68 0 - 8.9-11.8 HB2 LYS 80 - HD2 PRO 112 far 0 68 0 - 9.1-12.4 HB3 PRO 112 - HD2 PRO 412 far 0 98 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 89 + HD2 PRO 112 OK 99 100 100 100 2.9-4.3 3754/1.8=82, ~3758=67...(8) HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 6.1-12.9 HB3 LEU 62 - HD2 PRO 112 far 0 92 0 - 6.1-9.1 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 7.6-8.8 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 7.9-9.0 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 3 assignments used, quality = 0.68: QD1 LEU 89 + HD2 PRO 112 OK 68 68 100 100 3.9-5.7 3753/1.8=94...(9) QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 8.2-10.5 HG LEU 73 - HD2 PRO 112 far 0 100 0 - 9.8-14.0 Violated in 4 structures by 0.03 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 0 out of 7 assignments used, quality = 0.00: QD2 LEU 89 - HG3 PRO 112 far 0 90 0 - 5.2-5.7 QD1 LEU 65 - HG3 PRO 112 far 0 100 0 - 5.4-6.4 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 6.6-7.4 QD1 LEU 65 - HG3 PRO 412 far 0 100 0 - 7.5-9.2 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 7.9-9.2 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 9.1-10.5 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 9.6-10.8 Violated in 20 structures by 1.52 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HG3 PRO 112 OK 100 100 100 100 2.9-3.5 3796/2.3=59, 3794/2.3=58...(14) QG1 VAL 88 - HG3 PRO 412 far 0 100 0 - 6.2-8.0 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 8.0-10.9 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 8.0-9.4 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 8.2-9.3 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 8.6-9.3 Violated in 0 structures by 0.00 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 3.9-5.4 2.1/3777=100...(11) QG2 VAL 88 - HG3 PRO 412 far 0 99 0 - 7.2-8.7 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 9.1-9.9 Violated in 2 structures by 0.00 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 62 - HG3 PRO 412 poor 14 63 23 - 4.4-8.8 HG LEU 62 - HG3 PRO 112 far 6 63 10 - 3.1-5.9 HB3 LEU 65 - HG3 PRO 112 far 0 90 0 - 6.7-7.8 HB3 LEU 65 - HG3 PRO 412 far 0 90 0 - 8.8-11.8 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 8.9-10.0 Violated in 18 structures by 0.52 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 12 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100 HA GLU 113 - HG3 PRO 112 far 5 96 5 - 4.2-4.4 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 5.4-8.5 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 5.6-6.3 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 5.9-7.7 HA GLU 113 - HG3 PRO 412 far 0 96 0 - 5.9-9.9 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 6.8-10.5 HA GLU 81 - HG3 PRO 412 far 0 76 0 - 7.4-9.6 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 7.4-9.6 HD3 PRO 112 - HG3 PRO 412 far 0 100 0 - 8.6-11.3 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.9-9.0 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 9.7-11.8 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 3 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 112 - HG3 PRO 412 far 0 100 0 - 7.7-10.8 HA GLN 64 - HG3 PRO 412 far 0 93 0 - 9.0-12.4 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 12 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA ARG 66 - HG2 PRO 112 far 5 97 5 - 4.0-7.0 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 5.0-5.8 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 5.4-6.7 HA GLU 113 - HG2 PRO 112 far 0 96 0 - 5.8-5.9 HA GLU 113 - HG2 PRO 412 far 0 96 0 - 6.1-9.4 HA GLU 81 - HG2 PRO 412 far 0 76 0 - 8.2-10.3 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 8.3-11.0 HA LYS 80 - HG2 PRO 112 far 0 83 0 - 8.7-10.3 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 8.7-11.2 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 9.1-9.4 HD3 PRO 112 - HG2 PRO 412 far 0 100 0 - 9.5-12.0 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 3 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 112 - HG2 PRO 412 far 0 100 0 - 8.5-11.3 HA GLN 64 - HG2 PRO 112 far 0 93 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 2 out of 12 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLU 85 + HG2 PRO 112 OK 20 81 100 25 2.8-3.9 3033/3789=18...(3) QB GLU 67 - HG2 PRO 412 far 0 83 0 - 6.9-12.1 HB2 PRO 112 - HG2 PRO 412 far 0 100 0 - 7.3-9.0 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 7.7-8.4 QB GLU 85 - HG2 PRO 412 far 0 81 0 - 7.9-10.8 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 8.2-10.6 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 8.3-10.8 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 8.4-9.4 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.6-9.2 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 9.7-12.2 QB GLU 114 - HG2 PRO 412 far 0 96 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A): 1 out of 8 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 412 far 0 85 0 - 5.9-9.7 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 6.8-7.1 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 6.9-8.4 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.7-8.4 HB2 LYS 80 - HG2 PRO 112 far 0 68 0 - 7.7-11.0 HB3 PRO 112 - HG2 PRO 412 far 0 98 0 - 8.7-10.4 HB2 LYS 80 - HG2 PRO 412 far 0 68 0 - 9.5-12.4 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 6 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 6.3-9.2 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 6.6-8.4 HG3 PRO 112 - HG2 PRO 412 far 0 100 0 - 6.6-9.1 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 7.8-9.7 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.67: HB3 LEU 89 + HG2 PRO 112 OK 67 71 100 95 3.7-4.8 4.0/3811=48, ~3758=44...(10) HB3 LEU 65 - HG2 PRO 112 far 0 98 0 - 5.3-6.5 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 7.4-8.5 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 9.9-12.1 Violated in 1 structures by 0.02 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 88 + HG2 PRO 112 OK 99 99 100 100 2.5-4.1 3149=99, 2.1/3789=90...(12) QG2 VAL 88 - HG2 PRO 412 far 0 99 0 - 8.4-9.7 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 1.8-2.4 3777/1.8=90, 2.1/3149=79...(17) QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 6.9-8.0 QG1 VAL 88 - HG2 PRO 412 far 0 100 0 - 7.3-8.8 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 7.7-10.6 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 8.8-10.3 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 9.1-9.8 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): 2 out of 6 assignments used, quality = 0.94: QD1 LEU 65 + HG2 PRO 112 OK 90 92 100 98 4.7-5.6 8282/3789=73...(4) QD1 LEU 87 + HG2 PRO 112 OK 43 60 98 74 5.1-5.9 1132/3811=68, 1123/1116=17 QD1 LEU 84 - HG2 PRO 112 far 0 60 0 - 6.6-7.8 QD2 LEU 93 - HG2 PRO 112 far 0 60 0 - 8.2-10.7 HG LEU 73 - HG2 PRO 112 far 0 76 0 - 8.6-12.4 QD1 LEU 65 - HG2 PRO 412 far 0 92 0 - 8.8-10.1 Violated in 0 structures by 0.00 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 3.2-4.6 2.1/2265=88, 3745/2.3=69...(23) QD1 LEU 62 - HB3 PRO 412 far 12 96 13 - 3.9-6.4 Violated in 3 structures by 0.04 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.93: QD1 LEU 62 + HB2 PRO 112 OK 85 85 100 100 2.2-3.4 2.1/2266=81, 3791/1.8=63...(23) QD1 LEU 62 + HB2 PRO 412 OK 51 85 70 85 2.5-5.7 ~8266=47, ~8268=43...(7) Violated in 0 structures by 0.00 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.59 A increased from 4.08 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 65 + HB2 PRO 112 OK 97 100 100 97 3.6-4.9 2361/2266=69...(8) QD2 LEU 89 + HB2 PRO 112 OK 32 90 35 100 5.0-5.7 3744/2.3=91, 3795/1.8=41...(12) QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 6.1-7.2 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 6.3-10.1 QD1 LEU 65 - HB2 PRO 412 far 0 100 0 - 7.3-8.2 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 8.5-9.5 QD2 LEU 89 - HB2 PRO 412 far 0 90 0 - 9.8-12.1 QD1 LEU 84 - HB2 PRO 412 far 0 93 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 2.1-2.8 3796/1.8=76, 3777/2.3=74...(19) QG1 VAL 88 - HB2 PRO 412 far 0 100 0 - 6.5-7.6 QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 7.0-10.1 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 7.8-9.2 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 7.9-9.0 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 8.7-9.8 QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 9.7-11.9 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 5 assignments used, quality = 1.00: QD1 LEU 65 + HB3 PRO 112 OK 97 100 100 97 3.2-4.0 2361/2265=60...(8) QD2 LEU 89 + HB3 PRO 112 OK 89 90 100 99 4.0-4.7 3744/2.3=85, ~3753=35...(10) QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 5.0-6.0 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 7.9-8.9 QD1 LEU 65 - HB3 PRO 412 far 0 100 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.6-1.9 3794/1.8=74, 3777/2.3=73...(21) QD1 LEU 93 - HB3 PRO 112 far 0 60 0 - 6.1-9.1 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 7.4-8.6 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 7.8-8.7 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 7.8-9.4 QG1 VAL 88 - HB3 PRO 412 far 0 100 0 - 8.0-9.0 QG2 ILE 100 - HB3 PRO 112 far 0 99 0 - 9.7-12.2 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 6 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 112 - HB2 PRO 412 far 0 100 0 - 6.1-8.7 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 8.5-10.2 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 8.5-10.6 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 8.7-10.2 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 9.9-11.8 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 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 5.3-6.8 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.8-6.1 HB3 GLU 113 - HB2 PRO 412 far 0 100 0 - 6.0-10.2 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.1-7.9 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 7.7-9.4 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 7.8-9.4 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 8.2-9.8 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 8.7-11.0 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 8.7-9.7 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.9-9.5 HB3 GLU 81 - HB2 PRO 412 far 0 68 0 - 9.7-12.4 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 4 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 112 far 0 93 0 - 8.6-10.8 HA GLN 64 - HB3 PRO 412 far 0 93 0 - 9.2-13.8 HD2 PRO 112 - HB3 PRO 412 far 0 100 0 - 9.6-12.1 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 10 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 55 60 100 91 3.4-4.4 4.0/2265=56, 4.0/3791=47...(8) HA ARG 66 - HB3 PRO 112 far 5 97 5 - 4.6-7.3 HA GLU 113 - HB3 PRO 112 far 0 96 0 - 5.5-5.6 HA GLU 113 - HB3 PRO 412 far 0 96 0 - 6.2-9.8 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 7.7-8.9 HA LEU 62 - HB3 PRO 412 far 0 60 0 - 8.2-10.6 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 9.1-9.4 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 9.3-12.1 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 9.5-10.8 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 12 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 93 96 100 97 4.0-4.2 3.5/3807=32, 1035/2.3=30...(14) HA LEU 62 + HB2 PRO 112 OK 52 60 100 86 3.4-4.5 4.0/2266=51, 4.0/3792=29...(7) HA GLU 113 - HB2 PRO 412 far 0 96 0 - 5.0-9.2 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 5.2-7.9 HA LEU 62 - HB2 PRO 412 far 0 60 0 - 6.6-9.3 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 7.6-10.6 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 7.7-8.9 QA GLY 128 - HB3 PRO 338 far 0 48 0 - 8.1-36.1 HD3 PRO 112 - HB2 PRO 412 far 0 100 0 - 9.1-11.3 HA GLU 81 - HB2 PRO 412 far 0 76 0 - 9.4-10.9 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 4 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 0 93 0 - 7.7-12.4 HD2 PRO 112 - HB2 PRO 412 far 0 100 0 - 8.2-11.0 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 8.6-11.0 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 4 assignments used, quality = 0.95: H GLU 114 + HA PRO 112 OK 95 96 100 100 3.7-5.1 535/3.6=85, 534/3804=76...(8) H LEU 118 - HA PRO 112 far 0 90 0 - 7.1-8.6 H ALA 61 - HA PRO 112 far 0 63 0 - 7.5-8.9 H ALA 61 - HA PRO 412 far 0 63 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.97: H ALA 115 + HA PRO 112 OK 97 98 100 99 3.3-4.0 1287/3744=59, 564/3.6=57...(9) 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 3 assignments used, quality = 0.90: H ALA 116 + HA PRO 112 OK 79 81 100 98 3.5-4.8 565/3804=54, 3.7/3742=47...(10) H LEU 89 + HA PRO 112 OK 52 85 63 98 4.3-5.5 3166/3743=55...(9) H LEU 68 - HA PRO 412 far 0 93 0 - 9.4-13.7 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 4 assignments used, quality = 0.96: H GLU 114 + HB2 PRO 112 OK 96 99 100 96 5.0-5.9 535/4.3=83, 3803/2.3=60...(4) H ALA 43 - HB3 PRO 38 lone 0 59 45 1 5.3-6.7 H GLU 114 - HB2 PRO 412 far 0 99 0 - 8.4-12.2 H LEU 118 - HB2 PRO 112 far 0 100 0 - 9.0-10.2 Violated in 9 structures by 0.12 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 4.0-4.3 4.3=100 H VAL 88 - HB3 PRO 112 far 11 89 13 - 4.7-5.8 H GLY 110 - HB3 PRO 112 far 0 73 0 - 7.9-8.7 H GLU 113 - HB3 PRO 412 far 0 93 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.5-3.5 3.6=100 H GLY 110 - HA PRO 112 far 0 73 0 - 6.3-7.1 H VAL 88 - HA PRO 112 far 0 89 0 - 6.4-7.7 H GLU 113 - HA PRO 412 far 0 93 0 - 9.5-12.8 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 4 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 3.1-3.6 4.3=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 6.1-7.2 H GLU 113 - HB2 PRO 412 far 0 93 0 - 6.8-10.1 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: H LEU 89 + HG2 PRO 112 OK 100 100 100 100 3.7-4.4 470/2.3=79, 4.2/3149=61...(11) H ALA 116 - HG2 PRO 112 far 0 100 0 - 7.1-7.9 H LEU 68 - HG2 PRO 112 far 0 100 0 - 9.0-11.2 H ALA 116 - HG2 PRO 412 far 0 100 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.98: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 3.7-4.1 549/2.3=84, 3814/1.8=80...(9) H VAL 88 + HG2 PRO 112 OK 69 89 80 98 4.7-5.6 1121/3149=65...(8) H GLU 113 - HG2 PRO 412 far 0 93 0 - 7.2-10.2 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 5.50 A increased from 4.67 A): 1 out of 5 assignments used, quality = 0.97: H LEU 89 + HG3 PRO 112 OK 97 97 100 100 5.2-5.8 1129/1.8=96, 4.2/3777=82...(7) H ALA 116 - HG3 PRO 112 far 0 96 0 - 6.2-6.7 H LEU 68 - HG3 PRO 412 far 0 100 0 - 9.0-12.9 H ALA 116 - HG3 PRO 412 far 0 96 0 - 9.4-13.1 H GLN 59 - HG3 PRO 112 far 0 63 0 - 10.0-11.1 Violated in 11 structures by 0.08 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HG3 PRO 112 OK 93 93 100 99 2.1-2.7 549/2.3=84, 3812/1.8=45...(9) H VAL 88 - HG3 PRO 112 far 0 89 0 - 6.4-7.3 H GLU 113 - HG3 PRO 412 far 0 93 0 - 6.8-10.3 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.5-9.1 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 4 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...(10) H VAL 88 - HD2 PRO 112 far 0 89 0 - 6.1-7.3 H GLY 110 - HD2 PRO 112 far 0 73 0 - 6.8-7.3 H GLU 113 - HD2 PRO 412 far 0 93 0 - 9.0-12.4 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 4 assignments used, quality = 0.99: 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 80 89 100 90 4.8-5.6 4.6/470=40, 4.1/8202=37...(7) H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.5-7.1 H GLU 113 - HD3 PRO 412 far 0 93 0 - 9.5-12.5 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 8 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 4.2-5.2 3828/3.0=91, 3.5/1429=84...(5) H GLU 85 - HG2 GLU 413 far 0 60 0 - 6.9-9.8 H GLU 85 - HG2 GLU 113 far 0 60 0 - 7.2-9.8 HE21 GLN 71 - HG2 GLU 413 far 0 83 0 - 8.0-13.6 H GLU 114 - HG2 GLU 413 far 0 93 0 - 8.8-12.5 H GLN 82 - HG2 GLU 413 far 0 99 0 - 8.8-11.6 H LEU 118 - HG2 GLU 113 far 0 97 0 - 9.5-10.2 H GLN 82 - HG2 GLU 113 far 0 99 0 - 9.5-12.5 Violated in 1 structures by 0.00 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 2.1-3.8 1266=86, 3820/1.8=72...(12) H GLU 113 - HG2 GLU 413 far 0 93 0 - 6.4-10.2 H VAL 88 - HG2 GLU 413 far 0 89 0 - 6.8-10.7 H VAL 88 - HG2 GLU 113 far 0 89 0 - 8.9-10.9 H GLY 110 - HG2 GLU 113 far 0 73 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 5.50 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 3.7-5.3 3828/3.0=95, 3.5/491=93...(5) HE21 GLN 71 - HG3 GLU 413 far 0 83 0 - 6.4-13.2 H GLU 85 - HG3 GLU 413 far 0 60 0 - 6.9-10.0 H GLU 85 - HG3 GLU 113 far 0 60 0 - 7.1-10.7 H GLU 114 - HG3 GLU 413 far 0 93 0 - 8.8-12.9 H GLN 82 - HG3 GLU 413 far 0 99 0 - 8.9-11.1 H LEU 118 - HG3 GLU 113 far 0 97 0 - 9.4-10.2 H GLN 82 - HG3 GLU 113 far 0 99 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 5 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 1.7-4.1 1267=100, 1266/1.8=84...(11) H GLU 113 - HG3 GLU 413 far 0 100 0 - 6.4-10.5 H VAL 88 - HG3 GLU 413 far 0 68 0 - 7.0-10.6 H VAL 88 - HG3 GLU 113 far 0 68 0 - 8.8-11.9 H GLY 110 - HG3 GLU 113 far 0 92 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 7 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.9 3.0=100 H VAL 88 - HA ARG 66 far 0 46 0 - 4.6-5.5 H GLU 113 - HA ARG 66 far 0 49 0 - 7.6-10.8 H GLU 113 - HA ARG 366 far 0 49 0 - 7.7-8.4 H GLU 113 - HA GLU 413 far 0 93 0 - 7.8-11.8 H GLY 110 - HA GLU 113 far 0 73 0 - 8.8-9.6 H VAL 88 - HA GLU 413 far 0 89 0 - 9.5-11.2 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 3.3-3.6 3.5=100 HE21 GLN 71 - HA GLU 413 far 0 63 0 - 6.2-12.7 H LEU 118 - HA GLU 113 far 0 100 0 - 7.0-7.6 H GLU 114 - HA ARG 366 far 0 56 0 - 7.3-9.3 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.5-8.4 H GLN 82 - HA ARG 66 far 0 49 0 - 8.4-9.2 H GLU 114 - HA ARG 66 far 0 56 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.56: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.4-3.5 3.5=100 QE PHE 47 - HA ARG 66 poor 17 34 50 - 4.3-5.7 H GLU 67 - HA GLU 413 far 7 99 8 - 3.9-7.2 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 7.3-9.0 QE PHE 47 - HA GLU 413 far 0 71 0 - 8.6-9.8 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.80: H ALA 116 + HA GLU 113 OK 80 81 100 99 3.4-4.1 3.0/3842=72, 975=53...(15) H LEU 68 - HA ARG 66 far 2 49 5 - 4.5-5.2 H LEU 68 - HA GLU 413 far 0 93 0 - 5.2-9.4 H LEU 89 - HA ARG 66 far 0 43 0 - 5.2-7.4 H LEU 89 - HA GLU 113 far 0 85 0 - 8.5-9.2 H ALA 116 - HA ARG 366 far 0 40 0 - 8.9-10.4 H ALA 116 - HA GLU 413 far 0 81 0 - 9.3-14.2 H LEU 89 - HA GLU 413 far 0 85 0 - 9.4-11.8 Violated in 1 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.8-2.9 3.0=100 H ARG 66 - HA GLU 413 far 0 98 0 - 4.5-5.8 H GLU 81 - HA ARG 66 far 0 37 0 - 7.9-8.6 H ARG 66 - HA GLU 113 far 0 98 0 - 8.9-10.9 H GLU 81 - HA GLU 413 far 0 76 0 - 9.4-12.3 H ARG 66 - HA ARG 366 far 0 54 0 - 10.0-16.1 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 11 assignments used, quality = 0.86: H GLU 114 + HB3 GLU 113 OK 75 76 100 99 3.1-4.3 2922/1.8=85, 4.6=67...(5) H GLN 82 + HB3 GLU 81 OK 45 47 100 97 3.3-4.0 4.5=70, 1058/3.0=62...(4) H GLU 85 - HB3 GLU 81 far 0 33 0 - 5.0-6.2 HE21 GLN 71 - HB3 GLU 413 far 0 97 0 - 5.7-10.7 H GLN 82 - HB3 GLU 381 far 0 47 0 - 6.2-9.6 H GLU 85 - HB3 GLU 381 far 0 33 0 - 7.5-11.1 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.7-8.8 H GLU 85 - HB3 GLU 413 far 0 83 0 - 8.0-10.2 H GLU 114 - HB3 GLU 81 far 0 30 0 - 9.5-13.5 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.6-10.6 H GLN 82 - HB3 GLU 413 far 0 100 0 - 9.7-12.3 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 7 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.5-3.6 1268/1.8=88, 4.1=79...(9) H GLU 113 - HB3 GLU 81 far 0 46 0 - 8.1-11.2 H VAL 88 - HB3 GLU 413 far 0 68 0 - 8.2-10.9 H GLU 113 - HB3 GLU 413 far 0 100 0 - 8.7-12.8 H GLU 113 - HB3 GLU 381 far 0 46 0 - 8.8-12.4 H GLY 110 - HB3 GLU 113 far 0 92 0 - 9.0-10.3 H VAL 88 - HB3 GLU 81 far 0 26 0 - 9.5-10.8 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 11 assignments used, quality = 0.88: H GLU 114 + HB2 GLU 113 OK 88 93 100 94 2.2-3.4 1280/1.8=53, 4.6=51...(6) H GLN 82 - HB2 GLU 81 far 5 65 8 - 4.2-4.4 H GLU 85 - HB2 GLU 81 far 0 33 0 - 5.3-5.9 H GLN 82 - HB2 GLU 381 far 0 65 0 - 6.0-8.8 H GLU 85 - HB2 GLU 381 far 0 33 0 - 7.4-9.7 HE21 GLN 71 - HB2 GLU 413 far 0 83 0 - 7.4-11.8 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.9-8.8 H GLU 85 - HB2 GLU 413 far 0 60 0 - 8.2-11.1 H GLU 85 - HB2 GLU 113 far 0 60 0 - 8.8-10.6 H GLU 114 - HB2 GLU 381 far 0 57 0 - 9.0-13.2 H GLU 114 - HB2 GLU 81 far 0 57 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 7 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.2-2.7 4.1=79, 3827/1.8=71...(11) H GLU 113 - HB2 GLU 381 far 0 57 0 - 7.8-11.0 H GLU 113 - HB2 GLU 81 far 0 57 0 - 7.8-10.6 H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.1-8.9 H GLU 113 - HB2 GLU 413 far 0 93 0 - 9.0-12.5 H VAL 88 - HB2 GLU 413 far 0 89 0 - 9.2-11.8 H VAL 88 - HB2 GLU 81 far 0 53 0 - 9.4-10.5 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 4 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.1-3.6 3.9=97, 1050/1.8=82...(9) H ARG 66 - HB3 GLU 413 lone 9 89 85 12 3.4-7.1 ~185=5, 2443/2664=4, ~182=3 H GLU 81 - HB3 GLU 381 far 1 39 3 - 4.4-7.7 H GLU 81 - HB3 GLU 413 far 0 92 0 - 7.6-10.6 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 2.7-3.5 3.9=96, 3830/1.8=59...(9) H GLU 81 - HB2 GLU 381 far 1 43 3 - 4.0-7.8 H ARG 66 - HB2 GLU 413 far 0 98 0 - 5.0-7.8 H GLU 81 - HB2 GLU 413 far 0 76 0 - 7.8-10.9 H ARG 66 - HB2 GLU 113 far 0 98 0 - 9.9-12.3 H ARG 66 - HB2 GLU 81 far 0 63 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 4.95 A): 2 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + HG2 GLU 113 OK 98 99 100 99 3.2-4.9 3837/1429=57...(9) QD1 LEU 62 + HG2 GLU 413 OK 28 99 35 83 2.3-6.9 2.1/3840=37, 2.1/3833=34...(7) Violated in 0 structures by 0.00 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HG2 GLU 113 OK 99 100 100 99 2.8-4.5 2.1/3832=63...(9) QD2 LEU 62 + HG2 GLU 413 OK 90 100 100 90 2.4-5.3 2.1/3840=39, 3834/1.8=37...(8) QD1 LEU 73 - HG2 GLU 413 far 0 98 0 - 8.0-10.9 QD1 LEU 73 - HG2 GLU 113 far 0 98 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 62 + HG3 GLU 113 OK 92 95 100 97 3.0-5.2 2.1/3835=55, ~3832=45...(9) QD2 LEU 62 + HG3 GLU 413 OK 77 95 98 83 1.9-5.3 3833/1.8=34, 8156/491=32...(9) QD1 LEU 73 - HG3 GLU 413 far 0 87 0 - 7.2-10.6 QD1 LEU 73 - HG3 GLU 113 far 0 87 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 5.11 A increased from 4.54 A): 2 out of 3 assignments used, quality = 0.91: QD1 LEU 62 + HG3 GLU 113 OK 88 89 100 99 2.8-5.2 3832/1.8=62, 3837/491=60...(10) QD1 LEU 62 + HG3 GLU 413 OK 28 89 38 85 2.3-7.3 2.1/3834=37, ~3840=29...(9) Violated in 0 structures by 0.00 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + HA GLU 113 OK 97 100 98 99 3.0-4.7 2.1/3837=61, 2316/3.0=41...(19) QD2 LEU 62 + HA GLU 413 OK 82 100 90 91 3.1-6.1 1618/1623=23, 3.2/769=21...(19) QD1 LEU 73 - HA ARG 66 poor 18 54 33 - 4.4-5.8 QD2 LEU 62 - HA ARG 66 far 6 57 10 - 4.0-6.0 QD2 LEU 62 - HA ARG 366 far 0 57 0 - 5.5-9.6 QD1 LEU 73 - HA GLU 413 far 0 98 0 - 8.9-11.2 Violated in 1 structures by 0.00 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 2 out of 5 assignments used, quality = 0.98: QD1 LEU 62 + HA GLU 113 OK 97 99 100 99 2.1-3.8 1274/3.0=42, 2.1/3836=35...(20) QD1 LEU 62 + HA GLU 413 OK 29 99 35 84 2.3-7.8 2.1/3836=29...(17) QD1 LEU 62 - HA ARG 366 far 0 55 0 - 4.6-9.3 QD1 LEU 62 - HA ARG 66 far 0 55 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.49 A increased from 4.88 A): 1 out of 3 assignments used, quality = 0.93: QB ALA 116 + HG2 GLU 113 OK 93 93 100 100 4.6-5.4 3842/1429=91...(7) QB ALA 116 - HG2 GLU 413 far 0 93 0 - 6.6-10.2 HG3 GLN 91 - HG2 GLU 413 far 0 87 0 - 8.1-14.2 Violated in 0 structures by 0.00 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 5.50 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 116 + HG3 GLU 113 OK 99 100 100 100 4.6-5.6 3842/491=90, 3838/1.8=79...(5) QB ALA 116 - HG3 GLU 413 far 0 100 0 - 6.9-10.4 HG3 GLN 91 - HG3 GLU 413 far 0 65 0 - 8.6-14.6 Violated in 2 structures by 0.01 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 2 out of 4 assignments used, quality = 0.70: HG LEU 62 + HG2 GLU 113 OK 46 99 50 92 3.7-6.6 2.1/3832=61, ~3835=43...(7) HG LEU 62 + HG2 GLU 413 OK 45 99 58 79 2.9-8.4 2.1/3833=35, ~3834=27...(8) QB ALA 115 - HG2 GLU 113 far 0 99 0 - 6.2-7.4 QB ALA 115 - HG2 GLU 413 far 0 99 0 - 8.2-11.5 Violated in 7 structures by 0.25 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 5.50 A increased from 4.83 A): 1 out of 4 assignments used, quality = 0.68: QB ALA 63 + HG2 GLU 413 OK 68 100 90 76 5.2-6.2 1696/4.2=74, 1694/5.0=4 HG3 ARG 70 - HG2 GLU 413 far 0 85 0 - 6.5-12.1 QB ALA 117 - HG2 GLU 113 far 0 71 0 - 6.6-7.9 QB ALA 63 - HG2 GLU 113 far 0 100 0 - 7.2-10.3 Violated in 7 structures by 0.14 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 9 assignments used, quality = 0.92: QB ALA 116 + HA GLU 113 OK 92 93 100 99 2.5-3.3 1623=86, 3.0/3824=42...(15) QB ALA 116 - HA ARG 366 far 0 49 0 - 6.4-8.4 QB ALA 116 - HA GLU 413 far 0 93 0 - 6.6-10.9 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 7.2-9.2 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 7.3-9.2 QG2 THR 56 - HA GLU 413 far 0 78 0 - 8.7-13.2 QB ALA 116 - HA ARG 66 far 0 49 0 - 8.8-10.9 HG3 GLN 91 - HA GLU 413 far 0 87 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.53: QG2 VAL 88 + HA ARG 66 OK 53 53 100 100 1.6-3.0 8234=97, 2425/2.5=47...(18) QG2 VAL 88 - HA GLU 413 far 0 97 0 - 5.7-7.1 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.8-8.3 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 7.5-8.3 QG2 VAL 88 - HA ARG 366 far 0 53 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.33 A increased from 4.08 A): 1 out of 12 assignments used, quality = 0.58: QG1 VAL 88 + HA ARG 66 OK 58 58 100 100 2.3-4.5 2.1/8234=96, 3147/2.5=78...(20) QG1 VAL 88 - HA GLU 413 far 8 100 8 - 4.6-7.0 QG1 VAL 88 - HA GLU 113 far 0 100 0 - 5.5-6.2 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 6.2-8.3 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.5-7.1 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.0-7.9 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 8.2-11.3 QG1 VAL 88 - HA ARG 366 far 0 58 0 - 8.5-11.1 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 9.3-13.4 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 9.6-11.6 QD2 LEU 118 - HA ARG 366 far 0 55 0 - 9.7-12.1 Violated in 4 structures by 0.02 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 9 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG2 GLU 113 - HG3 GLU 413 far 0 98 0 - 4.6-9.1 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 5.6-9.3 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 5.6-10.2 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 6.6-13.2 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 6.8-13.1 HG3 GLN 71 - HG3 GLU 413 far 0 71 0 - 7.1-13.7 HG3 GLN 64 - HG3 GLU 413 far 0 99 0 - 7.9-10.8 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 9.6-13.9 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 113 - HG2 GLU 413 far 0 99 0 - 4.6-9.1 HG3 GLU 67 - HG2 GLU 413 far 0 76 0 - 6.4-11.2 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 7.4-10.2 HG3 GLU 81 - HG2 GLU 413 far 0 97 0 - 7.6-11.4 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 7.7-11.7 HG3 GLU 85 - HG2 GLU 413 far 0 63 0 - 9.0-12.4 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 14 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.2-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 poor 4 22 20 - 3.6-6.5 QG GLN 82 - HB3 GLU 381 far 0 22 0 - 5.6-12.0 HG3 GLN 71 - HB3 GLU 413 far 0 71 0 - 5.8-11.7 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 6.0-10.1 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 6.3-9.7 HG3 GLN 64 - HB3 GLU 413 far 0 99 0 - 6.5-10.3 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 6.8-10.5 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 7.1-15.2 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 7.1-15.3 HG2 GLU 113 - HB3 GLU 381 far 0 44 0 - 7.3-10.1 HG2 GLU 113 - HB3 GLU 413 far 0 98 0 - 7.4-11.2 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 7.8-9.5 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 9.5-12.1 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 14 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 42 43 100 100 2.4-3.0 3.0=99, 2907/3.0=33...(8) HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 4.4-7.1 HG3 GLU 67 - HB3 GLU 413 far 0 76 0 - 4.7-8.4 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 6.0-7.9 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 6.9-7.6 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 7.0-11.1 HG3 GLU 113 - HB3 GLU 413 far 0 99 0 - 7.4-12.1 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 7.6-13.5 HG3 GLU 113 - HB3 GLU 381 far 0 45 0 - 7.6-10.6 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 7.8-8.9 HG3 GLU 81 - HB3 GLU 413 far 0 97 0 - 8.4-12.7 HG3 GLU 81 - HB3 GLU 113 far 0 97 0 - 9.5-14.1 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 9.6-11.3 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 11 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 112 - HG3 GLU 413 far 0 97 0 - 4.5-8.7 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 4.9-7.0 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 4.9-9.9 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 6.2-9.9 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 7.0-11.1 HB3 GLU 113 - HG3 GLU 413 far 0 100 0 - 7.4-12.1 HB3 GLU 81 - HG3 GLU 413 far 0 83 0 - 7.6-10.6 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 8.1-10.5 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 9.3-10.4 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 9.5-12.2 Violated in 4 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 6 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 GLU 81 - HG3 GLU 413 far 0 97 0 - 6.2-9.3 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 6.8-10.2 HB2 GLU 113 - HG3 GLU 413 far 0 99 0 - 7.3-11.3 HG LEU 68 - HG3 GLU 413 far 0 90 0 - 7.5-14.1 QB GLN 82 - HG3 GLU 113 far 0 71 0 - 9.9-13.3 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 11 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 65 - HG2 GLU 413 far 0 65 0 - 4.5-9.7 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 4.9-6.4 HB3 PRO 112 - HG2 GLU 413 far 0 97 0 - 5.1-8.9 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 6.8-10.5 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 6.8-10.5 HB3 GLU 81 - HG2 GLU 413 far 0 83 0 - 7.3-10.1 HB3 GLU 113 - HG2 GLU 413 far 0 100 0 - 7.4-11.2 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 8.2-10.0 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 8.4-11.8 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 9.2-10.3 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 5 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 GLU 81 - HG2 GLU 413 far 0 97 0 - 5.9-8.8 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 6.4-9.4 HB2 GLU 113 - HG2 GLU 413 far 0 99 0 - 7.2-11.0 HG LEU 68 - HG2 GLU 413 far 0 90 0 - 9.2-13.8 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 18 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 3.9-5.0 HB3 GLU 113 - HA ARG 366 far 0 58 0 - 4.5-6.6 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 4.6-7.3 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.5-5.6 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 5.9-9.3 QB ALA 61 - HA GLU 413 far 0 68 0 - 6.1-10.0 HB3 PRO 112 - HA GLU 413 far 0 97 0 - 6.2-9.8 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.1-7.8 QB ALA 61 - HA GLU 113 far 0 68 0 - 7.2-9.3 QB ALA 61 - HA ARG 66 far 0 32 0 - 7.5-8.3 HB3 GLU 113 - HA GLU 413 far 0 100 0 - 8.6-13.0 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 8.7-11.3 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 8.7-9.8 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 9.3-12.1 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 9.6-13.0 HB3 GLU 81 - HA ARG 366 far 0 41 0 - 9.8-12.7 HB3 GLU 81 - HA GLU 413 far 0 83 0 - 9.9-12.8 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 22 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 81 - HB2 GLU 381 far 2 49 5 - 2.2-6.5 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 3.3-12.9 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 5.9-7.8 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 6.2-6.8 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 6.6-11.3 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 6.6-11.0 HB3 GLU 113 - HB2 GLU 381 far 0 67 0 - 7.2-10.5 HB3 PRO 112 - HB2 GLU 413 far 0 97 0 - 7.5-10.8 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 7.7-8.9 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 7.8-12.0 HG LEU 122 - QB GLU 99 far 0 49 0 - 7.8-10.1 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 7.9-12.1 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 8.2-11.8 HB3 GLU 81 - HB2 GLU 413 far 0 83 0 - 8.4-11.9 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 9.1-10.6 QB ALA 61 - QB GLU 99 far 0 33 0 - 9.2-11.9 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 9.4-11.1 HB3 PRO 112 - HB2 GLU 381 far 0 61 0 - 9.6-11.9 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 9.6-12.6 HB3 GLU 113 - HB2 GLU 413 far 0 100 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + QB GLU 114 OK 99 100 100 99 2.2-3.7 3867/2.5=59, 473=49...(10) Violated in 0 structures by 0.00 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 4.23 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 3.2-4.3 1259/2.5=68, 3863/2.5=62...(14) H GLN 107 - QB GLU 114 far 0 98 0 - 8.1-9.7 Violated in 1 structures by 0.00 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.4-3.1 3.5=96, 1276/2.5=60...(13) H LEU 118 - QB GLU 114 far 0 100 0 - 4.3-5.2 Violated in 0 structures by 0.00 A. Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.6-3.4 1282=98, 534/3858=59...(16) H GLY 121 - QB GLU 114 far 0 83 0 - 8.3-9.0 H ARG 70 - QB GLU 414 far 0 90 0 - 8.7-11.0 H VAL 104 - QB GLU 114 far 0 83 0 - 9.9-10.9 H GLN 91 - QB GLU 114 far 0 63 0 - 10.0-11.2 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 4 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.5-4.9 565/3859=88, 3874/2.5=87...(5) H LEU 68 - QB GLU 414 far 0 99 0 - 7.1-9.4 H LEU 89 - QB GLU 114 far 0 100 0 - 8.4-9.7 H GLN 59 - QB GLU 114 far 0 92 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 5.11 A increased from 4.09 A): 2 out of 2 assignments used, quality = 1.00: H GLU 113 + QB GLU 114 OK 100 100 100 100 4.5-5.1 536/3858=87, 564/3859=75...(8) H GLY 110 + QB GLU 114 OK 94 95 100 100 4.2-5.6 1253/2.5=78, 537/3857=76...(11) Violated in 0 structures by 0.00 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 5.43 A increased from 4.82 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 4.3-5.5 3867/1.8=95, 3856/2.5=93...(6) HA PRO 126 - QG GLU 54 far 0 64 0 - 9.0-19.3 Violated in 1 structures by 0.00 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 2.1-4.7 1259/1.8=85, 3857/2.5=74...(7) H GLN 107 - HG3 GLU 114 far 0 98 0 - 10.0-12.3 Violated in 2 structures by 0.01 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.5-2.5 1276/1.8=84, 1277/2.5=78...(11) H ARG 123 - QG GLU 54 far 0 60 0 - 5.5-11.9 H LEU 118 - HG3 GLU 114 far 0 99 0 - 6.5-7.3 H LEU 118 - QG GLU 54 far 0 100 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 2.2-4.1 1282/2.5=82, 1281/1.8=82...(13) H GLY 128 - QG GLU 54 far 0 99 0 - 7.1-22.1 H VAL 104 - QG GLU 54 far 0 83 0 - 7.5-12.1 H GLY 121 - QG GLU 54 far 0 83 0 - 8.2-13.3 H GLN 91 - HG3 GLU 114 far 0 61 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.98: H GLU 113 + HG3 GLU 114 OK 97 99 100 98 3.1-3.9 535/3864=73, 564/3865=57...(7) H GLY 110 + HG3 GLU 114 OK 42 93 45 99 4.1-6.6 1253=72, 1252/1.8=67...(7) 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 2.6-4.4 3856/2.5=78, 3862/1.8=60...(7) Violated in 0 structures by 0.00 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 1.9-3.0 1259=100, 3863/1.8=81...(9) H GLN 107 - HG2 GLU 114 far 0 98 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.94: H GLU 114 + HG2 GLU 114 OK 94 95 100 100 2.0-3.3 1276=74, 1277/2.5=66...(10) H LEU 118 - HG2 GLU 114 far 0 98 0 - 5.4-7.4 HE21 GLN 71 - HG2 GLU 414 far 0 81 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 2.0-3.6 1281=92, 1282/2.5=81...(14) H GLN 91 - HG2 GLU 114 far 0 63 0 - 9.8-10.5 H GLY 121 - HG2 GLU 114 far 0 83 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.92 A increased from 4.63 A): 2 out of 2 assignments used, quality = 0.98: H GLU 113 + HG2 GLU 114 OK 91 95 98 99 3.6-5.1 536/3869=75, 564/3870=60...(5) H GLY 110 + HG2 GLU 114 OK 76 76 100 100 3.3-4.9 1252=67, 1253/1.8=66...(9) Violated in 0 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 118 - HA GLU 114 far 0 100 0 - 4.2-4.9 H ARG 123 - HA TYR 352 far 0 34 0 - 8.8-14.1 H LEU 118 - HA TYR 352 far 0 69 0 - 9.9-16.2 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 4 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.5 3.6=100 H GLY 121 - HA TYR 352 far 0 34 0 - 7.5-14.8 H GLY 121 - HA GLU 114 far 0 60 0 - 8.2-9.0 H ARG 70 - HA GLU 414 far 0 71 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 4.28 A increased from 3.61 A): 1 out of 6 assignments used, quality = 0.99: H ALA 116 + HA GLU 114 OK 99 100 100 99 3.6-4.2 565/3.6=71, 3860/2.5=51...(9) H LEU 68 - HA GLU 414 far 0 99 0 - 6.9-8.3 H GLN 59 - HA TYR 52 far 0 58 0 - 7.0-10.9 H GLN 59 - HA TYR 352 far 0 58 0 - 7.6-10.4 H GLN 59 - HA GLU 114 far 0 92 0 - 8.3-11.3 H GLN 101 - HA TYR 52 far 0 65 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 5.21 A increased from 4.39 A): 1 out of 2 assignments used, quality = 0.94: H GLU 113 + HA GLU 114 OK 94 95 100 100 5.0-5.3 536/2.9=89, 564/3.6=74...(7) H GLY 110 - HA GLU 114 far 0 76 0 - 6.9-7.7 Violated in 5 structures by 0.01 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 1 out of 14 assignments used, quality = 0.20: QD1 ILE 100 + QG GLU 54 OK 20 66 50 60 1.7-5.2 3485/2190=23...(7) QG2 ILE 100 - QG GLU 54 far 7 98 8 - 3.6-7.1 QD2 LEU 118 - HG3 GLU 114 far 5 98 5 - 4.0-5.4 HB3 LEU 96 - QG GLU 54 far 2 92 3 - 4.0-6.7 QD1 LEU 118 - HG3 GLU 114 far 0 68 0 - 5.0-7.0 QD1 ILE 100 - QG GLU 354 far 0 66 0 - 6.7-11.9 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 6.7-10.1 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 6.7-8.0 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 8.4-11.1 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 8.4-13.7 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 9.1-12.7 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 9.6-13.5 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 9.9-14.1 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 10.0-15.1 Violated in 17 structures by 0.76 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 9 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 5.3-10.2 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 6.3-10.6 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 6.7-9.8 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 7.0-11.2 HG2 GLU 67 - HG3 GLU 414 far 0 83 0 - 7.4-10.7 HG2 GLU 60 - QG GLU 354 far 0 94 0 - 8.1-12.9 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 8.7-10.7 HG2 GLU 81 - HG3 GLU 114 far 0 76 0 - 9.6-14.7 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 6 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 5.1-7.3 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 5.9-8.2 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 7.9-10.1 HG3 GLU 67 - HG2 GLU 414 far 0 89 0 - 9.2-11.2 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 4.56 A increased from 3.84 A): 2 out of 6 assignments used, quality = 0.94: QD2 LEU 118 + HG2 GLU 114 OK 92 98 100 94 2.8-4.8 3880/2.5=46...(7) QD1 LEU 118 + HG2 GLU 114 OK 30 68 50 87 3.7-6.6 3924/3867=33, ~3880=30...(7) QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 6.0-8.9 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 6.8-7.8 QG1 VAL 88 - HG2 GLU 414 far 0 100 0 - 9.2-11.9 QG2 ILE 100 - HG2 GLU 114 far 0 99 0 - 9.4-11.9 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 6 assignments used, quality = 0.98: QD2 LEU 118 + QB GLU 114 OK 96 98 100 98 2.3-3.0 3882/2.5=50, 3879/2.5=46...(11) QD1 LEU 118 + QB GLU 114 OK 62 68 95 95 3.0-4.8 ~3882=45, 2.1/3932=39...(11) QD1 LEU 93 - QB GLU 114 far 0 60 0 - 6.6-8.6 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 7.4-8.4 QG1 VAL 88 - QB GLU 414 far 0 100 0 - 7.6-10.6 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 - HA GLU 114 far 0 98 0 - 6.3-7.4 QG1 VAL 119 - HA TYR 352 far 0 65 0 - 7.4-11.5 QG2 VAL 88 - HA GLU 414 far 0 98 0 - 7.4-10.3 QG1 VAL 119 - HA TYR 52 far 0 65 0 - 8.3-9.8 Violated in 20 structures by 2.19 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 15 assignments used, quality = 0.53: QD2 LEU 118 + HA GLU 114 OK 53 63 100 84 3.3-3.9 1278/2.9=35, 1681/5.0=27...(7) QD1 ILE 100 - HA TYR 52 far 0 66 0 - 6.0-9.3 QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.4-7.3 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 7.2-10.6 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 7.4-9.8 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 7.4-8.1 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 7.8-10.2 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.3-9.1 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 8.5-9.0 QD2 LEU 122 - HA TYR 352 far 0 52 0 - 8.9-12.6 QQG VAL 104 - HA TYR 52 far 0 58 0 - 9.1-9.9 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.6-10.4 QQG VAL 104 - HA TYR 352 far 0 58 0 - 9.7-12.4 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 9.8-11.0 QD1 LEU 122 - HA TYR 352 far 0 53 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.97: QG1 VAL 119 + HA ALA 116 OK 95 98 98 99 2.4-3.8 3959=60, 2.1/1759=58...(13) QG1 VAL 119 + HA ALA 115 OK 51 92 75 74 3.1-4.5 3969/584=34, 8239/586=31...(5) QG2 VAL 88 - HA ALA 116 far 0 98 0 - 9.3-10.2 QG2 VAL 88 - HA ALA 416 far 0 98 0 - 9.4-11.1 QG2 VAL 88 - HA ALA 115 far 0 92 0 - 9.6-10.6 QG1 VAL 119 - HA ALA 416 far 0 98 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 15 assignments used, quality = 0.96: QD2 LEU 118 + HA ALA 115 OK 90 92 100 99 1.6-3.4 2.1/3942=55, 2.1/3888=49...(17) QD1 LEU 118 + HA ALA 115 OK 60 61 100 98 1.6-2.5 3942=56, 2.1/3888=49...(16) QD1 LEU 93 - HA ALA 115 far 0 53 0 - 4.1-6.4 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 4.2-6.5 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 4.8-6.8 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.2-6.1 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 5.7-8.6 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 6.0-8.3 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 6.6-7.8 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 6.8-7.7 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 6.9-8.0 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 7.7-8.3 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 7.9-10.1 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 8.5-9.8 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.91: QD1 LEU 62 + HA ALA 116 OK 89 92 98 99 3.4-5.0 978/2.9=63, 2.1/3886=56...(12) QD1 LEU 62 + HA ALA 416 OK 20 92 23 97 3.9-9.7 8306/117=66, ~8139=48...(10) QD1 LEU 62 - HA ALA 115 far 0 84 0 - 6.2-7.8 QD1 LEU 62 - HA ALA 415 far 0 84 0 - 6.9-11.9 Violated in 0 structures by 0.00 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.50 A increased from 5.29 A): 1 out of 4 assignments used, quality = 0.82: QD2 LEU 62 + HA ALA 116 OK 82 97 85 100 4.6-6.5 2.1/3885=76, 977/2.9=64...(9) QD2 LEU 62 - HA ALA 416 far 2 97 3 - 6.0-8.4 QD2 LEU 62 - HA ALA 115 far 0 89 0 - 6.8-8.1 QD2 LEU 62 - HA ALA 415 far 0 89 0 - 8.6-10.8 Violated in 18 structures by 0.35 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 2 out of 12 assignments used, quality = 0.99: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 2.2-3.8 1682/2.1=62, 3698/3.0=44...(16) HB2 LEU 62 + HA ALA 416 OK 29 94 35 87 4.1-11.8 ~8139=53, ~2297=27...(8) HB2 LEU 62 - HA ALA 116 far 2 94 3 - 4.5-8.3 HG LEU 89 - HA ALA 115 far 0 68 0 - 4.8-8.5 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.3-7.6 HB2 LEU 62 - HA ALA 415 far 0 100 0 - 7.0-15.2 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 7.7-11.6 HG LEU 89 - HA ALA 116 far 0 61 0 - 7.9-10.8 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.1-9.0 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 8.8-11.5 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 9.3-12.4 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 1 out of 18 assignments used, quality = 0.92: HG LEU 118 + HA ALA 115 OK 92 92 100 100 1.5-2.4 2.1/3942=79, 2.1/3937=64...(12) HG LEU 118 - HA ALA 116 far 4 84 5 - 4.2-5.6 QB ALA 61 - HA ALA 116 far 0 61 0 - 4.9-6.7 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 5.8-7.8 QB ALA 61 - HA ALA 416 far 0 61 0 - 6.2-9.9 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 6.6-8.1 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 7.0-8.6 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.2-8.4 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.3-8.6 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.5-8.1 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.6-10.0 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.7-8.5 QB ALA 61 - HA ALA 115 far 0 68 0 - 7.8-9.2 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 8.8-11.8 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 9.2-10.0 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.5-11.1 QB ALA 61 - HA ALA 415 far 0 68 0 - 9.5-13.5 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 4 out of 16 assignments used, quality = 0.94: HB3 PRO 58 + HA ALA 116 OK 67 82 83 99 2.0-4.3 1.8/2136=46, 8252=45...(13) QB GLN 59 + HA ALA 416 OK 58 77 90 84 1.5-11.0 8137/2.1=46, ~2206=19...(11) QB GLU 114 + HA ALA 115 OK 43 76 63 90 3.8-4.2 1282/3.0=49, ~1281=21...(11) HG2 PRO 109 + HA ALA 115 OK 25 92 28 99 3.5-4.8 1.8/3887=44, ~1682=32...(16) QB GLN 59 - HA ALA 116 far 0 77 0 - 4.1-7.0 QB GLN 59 - HA ALA 415 far 0 85 0 - 6.0-13.6 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.2-7.4 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 6.4-8.4 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.9-7.2 HB3 PRO 58 - HA ALA 416 far 0 82 0 - 7.4-16.2 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 7.6-8.7 QB GLN 59 - HA ALA 115 far 0 85 0 - 7.6-11.2 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.7-8.1 QB GLN 105 - HA ALA 115 far 0 100 0 - 7.8-9.2 HB2 PRO 112 - HA ALA 416 far 0 93 0 - 8.8-12.7 QB GLN 105 - HA ALA 116 far 0 95 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 4.07 A increased from 3.62 A): 1 out of 13 assignments used, quality = 1.00: HG2 PRO 58 + HA ALA 116 OK 100 100 100 100 3.6-4.2 2.3/8252=65, 1621/2.1=64...(12) HB VAL 119 - HA ALA 116 far 5 98 5 - 3.2-6.2 HG3 GLU 114 - HA ALA 115 far 5 92 5 - 4.1-6.3 HB VAL 119 - HA ALA 115 far 0 92 0 - 5.1-7.6 HG3 GLU 67 - HA ALA 416 far 0 99 0 - 6.6-13.0 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 7.0-8.5 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 7.2-8.4 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 7.4-9.0 QG GLU 54 - HA ALA 116 far 0 100 0 - 8.4-12.7 HG2 PRO 58 - HA ALA 416 far 0 100 0 - 8.5-16.0 HB2 GLN 64 - HA ALA 416 far 0 78 0 - 8.5-9.6 HG3 GLU 67 - HA ALA 415 far 0 93 0 - 9.0-12.4 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 9.2-10.7 Violated in 1 structures by 0.01 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 2 out of 12 assignments used, quality = 1.00: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 1.0-2.3 117=93, 176/2.1=66...(14) QD PHE 92 + HA ALA 116 OK 92 93 100 99 3.6-4.2 3.8/117=50, 2.2/3893=43...(14) HE22 GLN 59 - HA ALA 116 far 5 97 5 - 4.2-6.5 QD PHE 92 - HA ALA 115 far 2 86 3 - 4.2-5.9 HZ PHE 92 - HA ALA 115 far 0 88 0 - 4.6-7.0 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 4.8-7.5 HE22 GLN 59 - HA ALA 416 far 0 97 0 - 5.8-16.6 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 7.0-10.7 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 8.0-11.0 QD PHE 92 - HA ALA 416 far 0 93 0 - 8.0-11.6 HZ PHE 92 - HA ALA 416 far 0 96 0 - 9.0-14.4 HE22 GLN 59 - HA ALA 415 far 0 91 0 - 9.8-19.4 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 = 0.88: QE PHE 92 + HA ALA 116 OK 83 83 100 100 1.7-2.6 2.2/117=84, 1657/2.1=71...(17) QE PHE 92 + HA ALA 115 OK 31 75 43 98 4.1-5.8 1688/2.1=55, ~1687=52...(9) QE PHE 92 - HA ALA 416 far 0 83 0 - 7.7-11.9 QD PHE 50 - HA ALA 416 far 0 100 0 - 8.3-9.9 QD PHE 50 - HA ALA 116 far 0 100 0 - 8.8-10.9 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 2.9=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.3-3.5 3.6=100 H GLN 59 - HA ALA 116 far 9 89 10 - 2.9-5.7 H GLN 59 - HA ALA 416 far 0 89 0 - 5.1-14.5 H GLN 59 - HA ALA 115 far 0 81 0 - 7.6-10.4 H LEU 68 - HA ALA 416 far 0 99 0 - 7.6-12.3 H LEU 89 - HA ALA 115 far 0 95 0 - 8.6-10.0 H GLN 101 - HA ALA 116 far 0 97 0 - 8.7-10.4 H LEU 89 - HA ALA 116 far 0 100 0 - 9.6-10.6 H GLN 59 - HA ALA 415 far 0 81 0 - 9.7-17.8 H GLN 101 - HA ALA 115 far 0 91 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.96: H LEU 118 + HA ALA 115 OK 96 97 100 100 3.1-3.9 586=96, 3921/3942=42...(9) H LEU 118 - HA ALA 116 far 16 89 18 - 4.1-5.3 H GLU 114 - HA ALA 115 far 0 99 0 - 4.6-5.3 H GLU 114 - HA ALA 116 far 0 93 0 - 6.1-6.9 H ARG 123 - HA ALA 116 far 0 79 0 - 8.4-10.7 H ARG 123 - HA ALA 115 far 0 87 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.8-2.9 3.0=100 H ALA 115 - HA ALA 116 far 0 92 0 - 5.0-5.3 H GLY 121 - HA ALA 116 far 0 91 0 - 6.5-7.7 H GLY 121 - HA ALA 115 far 0 97 0 - 7.3-7.9 H VAL 104 - HA ALA 115 far 0 97 0 - 7.4-8.0 H VAL 104 - HA ALA 116 far 0 91 0 - 7.6-9.8 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 7 assignments used, quality = 0.97: QB ALA 116 + HA ALA 117 OK 92 96 100 96 3.7-4.2 1294/2.9=68, 1624=53...(8) QG2 THR 56 + HA GLU 53 OK 60 70 95 90 3.7-4.8 ~2120=32, 1766/3.4=27...(13) QG2 THR 56 - HA ALA 417 far 9 73 13 - 3.9-13.1 QG2 THR 56 - HA GLU 353 far 0 70 0 - 4.9-10.0 QB ALA 116 - HA ALA 417 far 0 96 0 - 9.1-14.8 HG3 GLN 91 - HA ALA 417 far 0 83 0 - 9.6-14.3 QG2 THR 56 - HA ALA 117 far 0 73 0 - 9.7-11.8 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 15 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-2.6 3.0=100 HB3 GLU 60 - HA ALA 417 lone 9 63 80 18 2.3-12.7 ~2248=6, 2228=5, ~578=5...(5) QB ARG 123 - HA GLU 353 far 0 98 0 - 6.6-14.3 HB VAL 104 - HA ALA 117 far 0 97 0 - 6.8-7.9 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 7.2-8.9 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.3-9.1 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.6-8.1 QB ARG 70 - HA ALA 417 far 0 100 0 - 7.8-12.7 HB3 GLU 60 - HA GLU 353 far 0 60 0 - 8.0-13.4 HB2 GLU 53 - HA GLU 353 far 0 98 0 - 8.5-14.3 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 9.1-10.8 QB ARG 123 - HA GLU 53 far 0 98 0 - 9.4-13.1 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 9.5-11.8 HG LEU 93 - HA ALA 117 far 0 83 0 - 9.5-12.8 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 4.38 A increased from 3.69 A): 2 out of 4 assignments used, quality = 0.76: HB3 ASP 120 + HA ALA 117 OK 59 60 100 98 2.7-4.6 1.8/3900=86, 4.1/625=50...(5) HG2 GLN 64 + HA ALA 417 OK 41 78 90 59 2.8-9.0 2339/392=30, 3901/2.1=26...(5) HB3 ASP 120 - HA GLU 353 far 0 57 0 - 7.0-17.2 HG2 GLN 64 - HA GLU 53 far 0 75 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 4.02 A increased from 3.57 A): 1 out of 5 assignments used, quality = 0.96: HB2 ASP 120 + HA ALA 117 OK 96 100 100 96 2.4-4.1 1492=59, 1496/625=49...(6) QB TYR 52 - HA GLU 53 far 8 79 10 - 4.5-5.1 QB TYR 52 - HA ALA 417 far 0 83 0 - 5.6-12.3 HB2 ASP 120 - HA GLU 353 far 0 99 0 - 7.3-16.2 QB TYR 52 - HA GLU 353 far 0 79 0 - 7.8-11.6 Violated in 3 structures by 0.02 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 3 out of 6 assignments used, quality = 0.77: HG2 GLN 64 + QB ALA 63 OK 49 54 98 95 2.8-4.3 2339/3.7=57, 895/3.0=42...(8) HG2 GLN 64 + QB ALA 417 OK 39 92 90 47 1.6-8.8 3899/2.1=27, 4.1/2062=11...(6) HB3 ASP 120 + QB ALA 117 OK 25 78 33 98 4.0-5.6 1487=70, ~3900=52...(6) HB3 ASP 120 - QB ALA 363 far 2 43 5 - 4.4-8.4 HG2 GLN 64 - QB ALA 363 far 1 54 3 - 4.7-13.8 HB3 TRP 72 - QB ALA 417 far 0 78 0 - 9.5-12.4 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 4 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 61 - HA ALA 417 far 0 71 0 - 4.3-13.6 H ALA 61 - HA GLU 53 far 0 67 0 - 7.6-10.6 H ALA 61 - HA ALA 117 far 0 71 0 - 9.2-11.8 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 - 4.8-12.4 Violated in 20 structures by 7.02 A. Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 71 - QB ALA 417 far 2 99 3 - 3.4-8.5 HE21 GLN 71 - QB ALA 63 far 0 61 0 - 7.3-8.3 H GLU 85 - QB ALA 363 far 0 64 0 - 9.7-12.8 Violated in 20 structures by 3.75 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.73 A increased from 3.32 A): 2 out of 4 assignments used, quality = 0.98: H ALA 55 + HA GLU 53 OK 87 100 100 87 3.5-4.0 810/3.0=42, 4.7/718=38...(7) H ASP 120 + HA ALA 117 OK 82 96 100 86 3.1-3.7 625=64, 1496/3900=46 H ALA 55 - HA GLU 353 far 0 100 0 - 8.7-10.5 H ASP 120 - HA GLU 353 far 0 99 0 - 9.5-17.1 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): 2 out of 4 assignments used, quality = 0.90: H GLY 121 + HB2 LEU 118 OK 85 87 100 97 5.0-5.6 1857/3.0=91, 3909/1.8=63 H VAL 104 + HB2 LEU 118 OK 37 87 43 99 4.8-7.7 ~3593=66, ~3586=62...(9) H ALA 115 - HB2 LEU 118 far 15 100 15 - 4.9-7.2 H GLY 128 - HB2 LEU 118 far 0 99 0 - 6.7-18.3 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 2.46 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.79: H GLY 121 + HB3 LEU 118 OK 68 87 85 92 4.7-5.5 1857/3.0=77, 3907/1.8=42...(4) H VAL 104 + HB3 LEU 118 OK 34 87 40 98 4.3-6.8 3.3/3593=68, 3.0/3586=65...(9) H ALA 115 - HB3 LEU 118 far 0 100 0 - 6.2-7.0 H GLY 128 - HB3 LEU 118 far 0 99 0 - 7.2-18.1 Violated in 3 structures by 0.02 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 6 assignments used, quality = 0.00: HA ARG 108 - HG LEU 118 far 0 87 0 - 6.7-8.1 HB2 SER 111 - HG LEU 118 far 0 96 0 - 7.6-10.1 HA3 GLY 110 - HG LEU 118 far 0 89 0 - 7.9-9.6 HA LEU 122 - HG LEU 118 far 0 95 0 - 8.2-9.6 HA ALA 61 - HG LEU 418 far 0 85 0 - 8.9-13.9 HB THR 56 - HG LEU 418 far 0 99 0 - 9.1-16.6 Violated in 20 structures by 2.21 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: H LEU 122 - HG LEU 118 far 0 96 0 - 6.4-7.8 HE21 GLN 64 - HG LEU 418 far 0 100 0 - 6.5-11.9 Violated in 20 structures by 2.37 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.5-2.4 3916/2.1=71, 3921/2.1=67...(13) H GLU 114 - HG LEU 118 far 0 97 0 - 5.1-6.5 HE21 GLN 71 - HG LEU 418 far 0 76 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.98: H ALA 115 + HG LEU 118 OK 98 99 100 100 3.6-4.5 3.0/3888=70, 565/974=57...(10) H GLY 121 - HG LEU 118 far 0 97 0 - 5.4-6.5 H VAL 104 - HG LEU 118 far 0 97 0 - 6.4-7.7 H GLY 128 - HG LEU 118 far 0 92 0 - 9.3-19.3 Violated in 1 structures by 0.00 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 5.20 A increased from 4.62 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 107 + QD2 LEU 118 OK 100 100 100 100 1.7-5.1 2.7/3934=88, 4.0/3933=80...(13) HZ PHE 92 - QD2 LEU 118 far 2 99 3 - 5.7-7.5 HE22 GLN 59 - QD2 LEU 118 far 0 93 0 - 5.9-10.0 HE22 GLN 64 - QD2 LEU 418 far 0 60 0 - 6.0-10.8 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 5.50 A increased from 4.43 A): 3 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD2 LEU 118 OK 100 100 100 100 1.7-5.9 2.7/3934=93, 1.7/3914=88...(17) H GLN 107 + QD2 LEU 118 OK 81 85 95 100 4.8-5.9 3.4/3933=93, 4.5/3934=71...(11) H SER 111 + QD2 LEU 118 OK 64 65 100 98 4.2-6.0 566/3917=39, 563/1278=34...(14) Violated in 0 structures by 0.00 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 1.9-2.9 3.0/887=69, 3921/2.1=64...(12) H GLU 114 - QD2 LEU 118 far 0 97 0 - 4.3-5.5 HE21 GLN 71 - QD2 LEU 418 far 0 76 0 - 7.3-11.1 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 4 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 99 99 100 100 3.0-4.5 3.0/3937=77, 3913/2.1=76...(19) H GLY 121 + QD2 LEU 118 OK 26 97 30 91 4.4-6.2 619/887=77, 3909/3.2=39...(4) H VAL 104 - QD2 LEU 118 far 0 97 0 - 6.5-7.0 H GLY 128 - QD2 LEU 118 far 0 92 0 - 7.4-17.2 Violated in 0 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 2 out of 6 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.5-4.2 2.7/3936=92, 4.0/3935=80...(16) HZ PHE 92 + QD1 LEU 118 OK 40 99 68 61 4.4-7.3 627/1313=49, 183/8177=17 QD PHE 92 - QD1 LEU 118 lone 12 87 73 19 4.8-6.8 153/8177=13, 148/8292=7 HE22 GLN 64 - QD1 LEU 418 far 0 60 0 - 6.9-11.4 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 7.3-11.1 HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 8.8-17.9 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 3 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.6-4.8 2.7/3936=84, 4.0/3935=69...(17) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 3.3-4.6 3.4/3935=79, 4.5/3936=58...(10) H SER 111 + QD1 LEU 118 OK 22 65 40 83 4.7-6.0 553/3924=33, 1265/2.1=19...(13) Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.2-3.8 3916/2.1=72, 3912/2.1=69...(14) H GLU 114 - QD1 LEU 118 far 0 97 0 - 5.4-6.3 HE21 GLN 71 - QD1 LEU 418 far 0 76 0 - 9.4-13.3 Violated in 2 structures by 0.01 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.58 A increased from 4.07 A): 2 out of 4 assignments used, quality = 0.97: H ALA 115 + QD1 LEU 118 OK 90 90 100 100 4.0-4.4 3.0/3942=86, 3913/2.1=74...(18) H VAL 104 + QD1 LEU 118 OK 73 100 75 97 4.1-5.6 3.0/3941=80, ~3938=39...(9) H GLY 121 - QD1 LEU 118 far 10 100 10 - 5.0-6.6 H GLY 128 - QD1 LEU 118 far 0 76 0 - 8.1-16.7 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 4 assignments used, quality = 0.00: H LEU 93 - QD1 LEU 118 far 0 100 0 - 5.5-7.4 H GLN 64 - QD1 LEU 418 far 0 100 0 - 7.7-10.8 H LEU 62 - QD1 LEU 118 far 0 97 0 - 8.6-11.2 H LEU 62 - QD1 LEU 418 far 0 97 0 - 8.8-14.4 Violated in 20 structures by 1.56 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.95: HA PRO 109 + QD1 LEU 118 OK 95 100 100 95 1.7-4.2 3.6/3940=50, ~3689=35...(13) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 9.6-16.4 Violated in 1 structures by 0.01 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 5.1-7.4 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 8.7-10.2 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3926 from c13no.peaks (0.91, 1.93, 26.98 ppm; 2.58 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 5.1-7.4 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 6.0-7.5 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 8.7-10.2 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3927 from c13no.peaks (1.47, 1.93, 26.98 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-2.9 3.2=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 3929 from c13no.peaks (1.94, 0.91, 23.43 ppm; 2.79 A): 1 out of 9 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD2 LEU 118 far 0 65 0 - 4.2-5.0 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 5.2-6.5 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 6.0-9.5 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 6.8-7.7 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 7.3-8.0 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 8.1-13.3 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 8.9-10.6 HB2 LEU 65 - QD2 LEU 418 far 0 99 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 2 out of 8 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 OK 24 65 73 50 1.8-4.0 3.0/3941=27, ~3593=12...(6) HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.0-6.3 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 4.5-7.4 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 5.4-7.1 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 6.3-8.8 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 8.0-9.1 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.20 A increased from 3.01 A): 2 out of 12 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-3.1 3.2=100 HG2 PRO 109 + QD1 LEU 118 OK 32 92 38 94 3.2-4.5 2.3/3940=37, 3.8/3924=29...(17) QB GLU 114 - QD1 LEU 118 far 17 99 18 - 3.0-4.8 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.5-6.2 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 5.6-12.8 QB GLU 67 - QD1 LEU 418 far 0 100 0 - 7.0-8.8 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 7.0-8.5 HB2 GLU 60 - QD1 LEU 418 far 0 100 0 - 7.1-13.3 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 7.9-9.0 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 8.0-11.0 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 8.9-10.6 HB3 GLN 64 - QD1 LEU 418 far 0 83 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 2 out of 13 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.9-3.1 3.2=100 QB GLU 114 + QD2 LEU 118 OK 83 95 100 88 2.3-3.0 2.5/3882=28, 3880=27...(12) HG2 PRO 109 - QD2 LEU 118 far 0 81 0 - 4.1-5.7 QB GLU 67 - QD2 LEU 418 far 0 100 0 - 5.1-7.0 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 6.6-13.6 HB2 GLU 60 - QD2 LEU 418 far 0 100 0 - 7.1-13.9 HB3 GLN 64 - QD2 LEU 418 far 0 93 0 - 7.3-10.7 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 7.5-10.8 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 7.8-10.4 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 7.8-9.2 QB GLN 71 - QD2 LEU 418 far 0 93 0 - 8.6-12.9 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 8.7-10.6 QG GLU 53 - QD2 LEU 418 far 0 68 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.99: QB GLN 107 + QD2 LEU 118 OK 99 100 100 99 2.1-3.3 3935/2.1=71, 2.1/3934=52...(12) QG GLU 125 - QD2 LEU 118 far 0 100 0 - 7.3-13.7 HB2 GLN 64 - QD2 LEU 418 far 0 85 0 - 8.2-11.5 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 10.0-19.0 Violated in 0 structures by 0.00 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 4.18 A increased from 3.71 A): 1 out of 5 assignments used, quality = 1.00: QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.1-4.2 2.1/3933=86, 3936/2.1=83...(14) HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 7.6-16.2 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 8.0-9.0 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 8.0-10.9 HG3 GLN 71 - QD2 LEU 418 far 0 97 0 - 8.2-12.7 Violated in 2 structures by 0.00 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.98: QB GLN 107 + QD1 LEU 118 OK 98 100 100 98 1.6-2.7 3933/2.1=62, 2.1/3936=58...(12) QG GLU 125 - QD1 LEU 118 far 0 100 0 - 8.2-12.1 HB2 GLN 64 - QD1 LEU 418 far 0 85 0 - 9.3-12.3 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 9.4-11.7 HB VAL 88 - QD1 LEU 118 far 0 81 0 - 9.9-11.5 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 10.0-17.8 Violated in 0 structures by 0.00 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.9-3.8 2.1/3935=77, 3934/2.1=57...(15) HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 6.6-15.4 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 8.8-9.9 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 9.1-11.1 Violated in 2 structures by 0.01 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 10 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 1.6-3.4 3942/2.1=80, 3888/2.1=65...(18) QA GLY 121 - QD2 LEU 118 far 7 68 10 - 4.1-6.3 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.2-6.1 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 5.9-7.6 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 5.9-16.5 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 6.2-7.6 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 6.6-7.5 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 6.8-8.7 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 7.6-10.5 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 8.5-15.9 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 4.96 A increased from 3.96 A): 1 out of 8 assignments used, quality = 0.88: HA VAL 104 + QD2 LEU 118 OK 88 89 100 99 4.4-4.9 3586/3.2=60, 3941/2.1=54...(13) HA2 GLY 110 - QD2 LEU 118 far 15 100 15 - 5.4-7.2 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.5-7.1 QA GLY 128 - QD2 LEU 118 far 0 73 0 - 7.1-14.9 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 7.7-9.3 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 8.4-16.4 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 8.5-10.5 HA ARG 66 - QD2 LEU 418 far 0 93 0 - 9.7-12.1 Violated in 4 structures by 0.01 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.62 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 2.9-4.6 3940/2.1=80, 3.0/3689=55...(18) Violated in 3 structures by 0.04 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 4.35 A increased from 3.66 A): 1 out of 1 assignment used, quality = 0.75: HD2 PRO 109 + QD1 LEU 118 OK 75 76 100 99 1.9-4.4 3939/2.1=67, 3.6/3924=59...(17) Violated in 2 structures by 0.01 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 10 assignments used, quality = 0.91: HA VAL 104 + QD1 LEU 118 OK 91 99 100 91 2.3-3.4 3586/3.2=38...(14) HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 5.6-7.6 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.0-7.9 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 8.0-10.7 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 8.1-8.7 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 8.4-11.2 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 8.5-10.8 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 9.3-12.0 HA LEU 62 - QD1 LEU 418 far 0 97 0 - 9.7-14.7 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 9.7-17.6 Violated in 1 structures by 0.01 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 9 assignments used, quality = 0.97: HA ALA 115 + QD1 LEU 118 OK 97 99 100 98 1.6-2.5 3937/2.1=53, 3888/2.1=53...(16) HA GLN 105 - QD1 LEU 118 far 0 60 0 - 4.2-5.3 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 4.2-6.5 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.4-6.5 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 6.3-14.6 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 6.4-7.5 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 7.5-10.8 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 8.1-15.4 HA GLN 91 - QD1 LEU 118 far 0 71 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.41: HA VAL 119 + HG LEU 118 OK 41 100 50 83 4.7-6.3 ~1313=50, ~1311=36...(4) Violated in 20 structures by 0.83 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.30: HG LEU 96 + HA VAL 119 OK 30 76 40 99 2.9-8.3 2.1/3947=47, 2.1/3948=38...(13) HB3 ARG 103 - HA VAL 119 poor 17 85 20 - 3.9-5.3 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 7.2-12.0 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 8.4-9.9 QB ALA 61 - HA VAL 119 far 0 100 0 - 8.5-10.1 QB ALA 61 - HA VAL 419 far 0 100 0 - 10.0-13.4 Violated in 10 structures by 1.29 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 5.19 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 4.4-5.1 1879=97, 1.8/1882=94...(7) HG12 ILE 100 - HA VAL 119 far 15 100 15 - 3.9-6.9 QB ALA 63 - HA VAL 419 far 0 63 0 - 7.1-9.9 Violated in 1 structures by 0.01 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 4 out of 7 assignments used, quality = 0.96: QG2 ILE 100 + HA VAL 119 OK 80 100 100 80 1.8-3.5 1610/3.2=45...(8) QD1 LEU 122 + HA VAL 119 OK 56 63 100 90 1.8-2.5 4006=51, 2.1/4002=41...(7) QD2 LEU 122 + HA VAL 119 OK 41 60 75 91 2.2-4.9 2.1/4006=58, 2.1/4002=41...(7) QQG VAL 104 + HA VAL 119 OK 26 71 98 37 2.0-3.5 3591/3947=17...(4) QD1 ILE 100 - HA VAL 119 far 0 89 0 - 4.1-5.3 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 4.3-6.8 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HA VAL 119 OK 99 99 100 100 3.0-5.0 2.1/3944=94...(14) Violated in 1 structures by 0.01 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 96 + HA VAL 119 OK 94 99 95 100 3.6-5.9 2.1/3944=98...(15) Violated in 2 structures by 0.05 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 1.4-2.8 1744=92, 2.1/3951=67...(17) QD2 LEU 96 - QG1 VAL 419 far 0 100 0 - 7.6-10.8 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 - 6.2-7.6 QD2 LEU 62 - QG1 VAL 419 far 0 100 0 - 7.7-8.9 Violated in 20 structures by 2.61 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 1.5-2.0 3319=87, 2.1/3949=62...(18) QD1 LEU 96 - QG1 VAL 419 far 0 99 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.80: HG LEU 96 + QG1 VAL 119 OK 80 85 95 99 1.5-4.3 2.1/3951=71, 2.1/3949=69...(10) HB2 LEU 122 - QG1 VAL 119 far 0 99 0 - 4.6-6.3 HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 5.7-7.9 QB ARG 66 - QG1 VAL 419 far 0 99 0 - 7.6-10.0 QB ARG 66 - QG1 VAL 119 far 0 99 0 - 9.3-11.7 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 9.6-10.9 Violated in 3 structures by 0.09 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 0 out of 5 assignments used, quality = 0.00: HG12 ILE 100 - QG1 VAL 119 far 5 100 5 - 4.2-5.9 QB ALA 63 - QG1 VAL 419 far 3 63 5 - 3.9-5.8 HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.2-6.8 QG ARG 66 - QG1 VAL 419 far 0 93 0 - 7.5-11.3 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 8.2-10.8 Violated in 20 structures by 0.65 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 2 out of 11 assignments used, quality = 0.58: HG LEU 122 + QG2 VAL 119 OK 43 87 58 87 3.7-6.0 4002/3.2=43, ~4006=32...(7) HG LEU 118 + QG2 VAL 119 OK 26 87 50 60 3.9-6.2 3943/3.2=40...(3) HB VAL 104 - QG2 VAL 119 poor 13 95 35 40 4.0-5.2 3589/1754=37, ~3946=5 QB ARG 123 - QG2 VAL 119 far 8 81 10 - 3.9-6.2 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 6.6-8.1 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 6.8-12.3 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 7.0-8.5 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 7.0-10.8 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 8.3-11.7 HB2 LEU 65 - QG2 VAL 419 far 0 99 0 - 9.4-12.6 QB ARG 46 - QG2 VAL 419 far 0 63 0 - 9.7-13.7 Violated in 13 structures by 0.24 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 4.06 A increased from 3.82 A): 1 out of 5 assignments used, quality = 0.81: HG LEU 96 + QG2 VAL 119 OK 81 85 95 100 1.6-5.0 3952/2.1=85, 2.1/1753=84...(11) HB2 LEU 122 - QG2 VAL 119 far 2 99 3 - 4.6-6.4 HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 5.3-8.2 QB ARG 66 - QG2 VAL 419 far 0 99 0 - 8.5-10.5 HG LEU 96 - QG2 VAL 419 far 0 85 0 - 8.5-13.1 Violated in 2 structures by 0.06 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.89: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.5-3.7 1491=84, 804/806=81...(5) QB TYR 52 - QG2 VAL 419 lone 11 100 80 14 4.4-8.9 2061/2156=13 QB TYR 52 - QG2 VAL 119 far 0 100 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + QG1 VAL 119 OK 99 100 100 99 1.9-3.0 3.2=93, 2.9/3969=52...(11) Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.84 A increased from 3.61 A): 2 out of 5 assignments used, quality = 0.97: HA ALA 116 + QG1 VAL 119 OK 95 98 98 99 2.4-3.8 1759/2.1=66, 3883=63...(13) HA ALA 115 + QG1 VAL 119 OK 46 81 80 71 3.1-4.5 3883=34, 584/1312=28...(5) HA LEU 89 - QG1 VAL 119 far 0 83 0 - 6.9-7.9 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 8.6-10.2 HA ALA 116 - QG1 VAL 419 far 0 98 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 116 - HB VAL 119 far 5 98 5 - 3.2-6.2 HA ALA 115 - HB VAL 119 far 0 81 0 - 5.1-7.6 HD2 PRO 98 - HB VAL 119 far 0 87 0 - 9.9-12.5 Violated in 19 structures by 1.69 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 3 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.4-4.0 616=99, 3995/4006=77...(12) HE21 GLN 64 - HA VAL 419 far 0 100 0 - 7.4-11.1 HE21 GLN 101 - HA VAL 119 far 0 60 0 - 7.5-9.9 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 2.7-2.8 2.9=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 2 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 - 9.5-18.7 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 5.50 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.94: HZ PHE 92 + HB VAL 119 OK 94 99 95 100 3.5-6.5 174/2.1=99, 181/2.1=98...(8) HE22 GLN 107 - HB VAL 119 far 7 100 8 - 5.3-9.6 QD PHE 92 - HB VAL 119 far 4 83 5 - 6.0-6.9 HE22 GLN 64 - HB VAL 419 far 0 65 0 - 6.2-9.9 HE22 GLN 59 - HB VAL 119 far 0 90 0 - 7.8-10.2 HE22 GLN 59 - HB VAL 419 far 0 90 0 - 8.9-19.9 Violated in 2 structures by 0.06 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 1312/2.1=81, 1309=79...(7) Violated in 0 structures by 0.00 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 4.01 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 2.7-4.3 805=89, 3981/2.1=73...(7) H ALA 55 - HB VAL 419 far 0 100 0 - 7.4-17.1 H ALA 55 - HB VAL 119 far 0 100 0 - 9.8-12.7 Violated in 3 structures by 0.02 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 3 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.6-2.6 1312=96, 2.9/3958=46...(13) H GLN 91 - QG1 VAL 119 far 0 99 0 - 8.6-9.4 H GLY 128 - QG1 VAL 119 far 0 60 0 - 9.8-16.5 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 3 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 2.5-4.0 807=94, 806/2.1=72...(9) H ALA 55 - QG1 VAL 419 far 0 100 0 - 8.0-14.3 H ALA 55 - QG1 VAL 119 far 0 100 0 - 8.9-11.4 Violated in 1 structures by 0.01 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 2 out of 8 assignments used, quality = 0.97: HZ PHE 92 + QG1 VAL 119 OK 92 92 100 100 2.4-3.7 174=92, 2.2/163=66...(15) QD PHE 92 + QG1 VAL 119 OK 62 97 65 98 3.6-4.4 2.2/163=66, 3.8/174=44...(11) H LEU 96 - QG1 VAL 119 poor 20 63 40 78 3.7-5.6 4.7/3951=35, 4.7/3949=35...(6) HE22 GLN 107 - QG1 VAL 119 far 2 99 3 - 4.1-6.9 HE22 GLN 59 - QG1 VAL 119 far 0 99 0 - 4.9-8.1 HE22 GLN 59 - QG1 VAL 419 far 0 99 0 - 6.3-15.2 HZ PHE 92 - QG1 VAL 419 far 0 92 0 - 9.0-13.4 QD PHE 92 - QG1 VAL 419 far 0 97 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 1.8-2.7 163=99, 2.2/174=69...(17) QE PHE 92 - QG1 VAL 419 far 0 99 0 - 8.3-11.2 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 2.8-4.0 238=94, 240/1753=59...(12) QE TYR 52 - QG2 VAL 419 far 0 96 0 - 5.5-8.6 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 3.4-5.0 3974/2.1=94, 240/3949=83...(9) QE TYR 52 - QG1 VAL 419 far 0 96 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 1 out of 9 assignments used, quality = 0.92: HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 2.5-4.3 181=88, 174/2.1=75...(15) H LEU 96 - QG2 VAL 119 far 6 63 10 - 4.2-6.0 QD PHE 92 - QG2 VAL 119 far 0 97 0 - 4.8-6.1 HE22 GLN 59 - QG2 VAL 119 far 0 99 0 - 4.8-7.1 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 5.1-8.3 HE22 GLN 59 - QG2 VAL 419 far 0 99 0 - 6.6-15.9 QD PHE 92 - QG2 VAL 419 far 0 97 0 - 8.5-11.4 HZ PHE 92 - QG2 VAL 419 far 0 92 0 - 8.8-13.7 H LEU 96 - QG2 VAL 419 far 0 63 0 - 8.9-12.6 Violated in 3 structures by 0.03 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 2.9-4.6 163/2.1=92, 2.2/3976=84...(18) QD PHE 50 - QG2 VAL 419 far 0 76 0 - 7.1-7.9 QE PHE 92 - QG2 VAL 419 far 0 100 0 - 8.1-11.4 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.2-9.9 HD2 HIS 51 - QG2 VAL 419 far 0 97 0 - 9.4-12.8 Violated in 1 structures by 0.00 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.99: H LEU 122 + QG2 VAL 119 OK 99 100 100 100 4.5-4.9 616/3.2=81, 594/806=66...(6) HE21 GLN 64 - QG2 VAL 419 lone 1 100 88 2 4.4-6.7 HE21 GLN 101 - QG2 VAL 119 far 0 60 0 - 5.9-7.3 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 9.2-11.8 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 1 assignment used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-3.5 1312/2.1=83, 4.1=74...(13) Violated in 0 structures by 0.00 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.6-2.8 806=95, 3970/2.1=69...(10) H ALA 55 - QG2 VAL 419 far 0 100 0 - 5.8-12.8 H ALA 55 - QG2 VAL 119 far 0 100 0 - 7.0-10.0 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 4 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.8-2.9 2.9=100 HE21 GLN 64 - QA GLY 421 far 7 100 8 - 4.7-11.5 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 5.7-11.2 H LEU 122 - QA GLY 106 far 0 70 0 - 9.4-10.5 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 4 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 - 5.7-6.4 H VAL 104 - QA GLY 121 far 0 99 0 - 7.7-8.7 H ALA 115 - QA GLY 121 far 0 71 0 - 9.4-10.2 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 64 - HA LEU 422 far 0 100 0 - 9.3-14.9 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 9.6-15.3 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 2.3-3.0 1326=86, 1324/3.0=66...(18) HE21 GLN 64 - HB2 LEU 422 far 0 100 0 - 9.1-14.8 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 1 assignment used, quality = 1.00: H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.5-3.7 3.9=100 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 1.8-2.9 1324=99, 3995/2.1=73...(18) HE21 GLN 59 - HG LEU 122 far 0 57 0 - 7.5-13.5 HE21 GLN 64 - HG LEU 422 far 0 100 0 - 7.7-12.2 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.46 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 2.0-4.5 593/1324=77, 3992/2.1=73...(11) H LEU 118 - HG LEU 122 far 0 100 0 - 5.9-6.8 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 1 assignment used, quality = 0.00: H GLY 128 - HG LEU 122 far 0 99 0 - 8.0-16.2 Violated in 20 structures by 7.38 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 2.9-4.1 1324/2.1=95, 3.0/565=84...(18) HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 7.3-13.1 HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.5-10.8 HE21 GLN 64 - QD2 LEU 422 far 0 100 0 - 8.0-10.5 H PHE 47 - QD2 LEU 86 far 0 78 0 - 9.0-9.8 Violated in 1 structures by 0.00 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.47 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 1.9-4.6 3.6/565=81, 3989/2.1=74...(15) H GLN 82 - QD2 LEU 86 far 0 65 0 - 6.6-8.3 H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.7-7.5 H ALA 43 - QD2 LEU 86 far 0 48 0 - 9.3-10.2 Violated in 4 structures by 0.03 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.96: H ARG 103 + QD1 LEU 122 OK 96 99 100 96 3.3-4.2 3560/4007=58...(15) H ILE 100 - QD1 LEU 122 far 2 100 3 - 5.1-6.6 Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.58 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 3.3-3.5 1324/2.1=81...(19) HE21 GLN 64 - QD1 LEU 422 far 0 100 0 - 7.7-11.4 Violated in 0 structures by 0.00 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 - 7.2-15.4 H ALA 115 - QD1 LEU 122 far 0 95 0 - 7.7-8.8 Violated in 20 structures by 3.66 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: H SER 79 - QD2 LEU 86 far 0 100 0 - 7.2-9.0 H LEU 68 - QD2 LEU 86 far 0 60 0 - 8.9-10.4 Violated in 20 structures by 3.42 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 - 6.4-9.8 QB ALA 63 - HB2 LEU 422 far 0 65 0 - 8.3-12.9 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 37 81 78 59 2.0-4.1 4012/3.2=13, 3.0/4000=12...(13) HG LEU 96 - HB3 LEU 122 far 0 83 0 - 7.4-12.5 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 56 65 100 85 1.8-3.6 568/1.8=26, 4011/3.2=25...(16) HB3 GLU 125 - HB3 LEU 122 far 0 99 0 - 4.3-8.8 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 5.3-7.0 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 8.0-9.7 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 9.4-11.7 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 2.4-2.5 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 7.2-10.7 QB ALA 63 - HA LEU 422 far 0 65 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HG LEU 122 OK 99 100 100 100 1.8-4.2 4006/2.1=87, 616/1324=64...(7) Violated in 5 structures by 0.04 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.68 A increased from 4.40 A): 1 out of 5 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 3.8-4.6 2.9/1324=93, 3607=86...(16) QA GLY 127 - HG LEU 122 far 0 95 0 - 6.5-13.1 QA GLY 106 - HG LEU 122 far 0 100 0 - 7.2-9.4 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.3-8.6 HA GLN 105 - HG LEU 122 far 0 85 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.74 A increased from 4.46 A): 1 out of 5 assignments used, quality = 0.87: HA LEU 118 + HG LEU 122 OK 87 100 100 87 3.6-4.8 619/1318=62, 3.0/4017=61, 528=14 HA ARG 103 - HG LEU 122 far 0 96 0 - 5.8-6.7 HA GLU 60 - HG LEU 422 far 0 60 0 - 7.2-15.0 HA2 GLY 57 - HG LEU 122 far 0 93 0 - 8.7-14.4 HA2 GLY 57 - HG LEU 422 far 0 93 0 - 9.6-19.5 Violated in 1 structures by 0.01 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 4.28 A increased from 3.81 A): 2 out of 4 assignments used, quality = 0.71: HA ILE 100 + QD1 LEU 122 OK 64 96 100 67 2.9-4.3 3496/3994=23...(8) QA GLY 121 + QD1 LEU 122 OK 22 78 28 100 4.6-5.3 2.9/3995=75, ~1324=50...(14) HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.7-6.5 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.91: HA VAL 119 + QD1 LEU 122 OK 91 100 100 91 1.8-2.5 4002/2.1=48, 616/3995=36...(8) Violated in 0 structures by 0.00 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 103 + QD1 LEU 122 OK 99 100 100 99 3.0-4.2 4008/2.1=77...(22) HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 5.6-8.0 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 6.4-10.0 Violated in 3 structures by 0.01 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.95: QD ARG 103 + QD2 LEU 122 OK 95 100 100 95 2.4-3.7 4007/2.1=58, 3546=31...(20) HA LEU 73 - QD2 LEU 86 far 0 72 0 - 4.6-6.5 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 4.6-8.5 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 5.1-10.0 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 7.8-9.2 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 8.5-12.7 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 9.3-11.4 Violated in 3 structures by 0.01 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.2 3.2=97, 4013/2.1=66...(17) HG12 ILE 100 - QD2 LEU 122 far 12 100 13 - 2.2-9.0 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 6.4-9.6 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 7.4-9.5 QB ALA 63 - QD2 LEU 422 far 0 65 0 - 7.7-9.9 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 13 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 69 83 100 83 1.8-2.7 3.4/4008=25, 4015/2.1=19...(21) HB VAL 104 - QD2 LEU 122 far 0 60 0 - 4.1-4.9 HB3 GLU 125 - QD2 LEU 122 far 0 100 0 - 4.3-7.8 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 6.3-7.8 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 6.3-8.4 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.5-8.6 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 7.4-8.6 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 8.2-10.1 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 8.6-10.7 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 8.7-10.8 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.5-10.6 HB3 GLU 113 - QD2 LEU 386 far 0 62 0 - 9.9-12.3 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 7 assignments used, quality = 0.98: HB2 LEU 122 + QD2 LEU 122 OK 96 96 100 100 3.1-3.2 3.2=100 HG2 ARG 103 + QD2 LEU 122 OK 57 65 95 92 1.8-3.7 2.5/4008=48, ~4007=24...(19) HG LEU 96 - QD2 LEU 122 far 0 93 0 - 4.6-9.8 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 6.6-9.2 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 7.4-8.2 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 7.5-9.9 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 8.8-10.6 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 4 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.4-2.7 3.2=83, 1.8/4014=78...(16) HG12 ILE 100 - QD1 LEU 122 far 0 99 0 - 4.0-6.9 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 4.7-7.3 QB ALA 63 - QD1 LEU 422 far 0 83 0 - 6.7-9.7 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 2.0-2.3 3.2=55, 1.8/4013=52...(17) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 3.7-8.4 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 7.2-8.4 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 8.4-9.9 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 122 + QD1 LEU 122 OK 98 98 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD1 LEU 122 OK 50 65 100 76 1.7-2.3 4011/2.1=19, 3.4/4007=17...(19) HB VAL 104 - QD1 LEU 122 poor 19 78 95 25 1.8-3.2 456=11, 3.0/452=9, 728/726=7 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 4.3-5.5 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.9-7.5 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 6.0-9.3 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 6.9-8.8 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 3.0-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 4.2-10.0 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 6.8-9.8 QB ALA 63 - HG LEU 422 far 0 83 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.98 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.63: HB3 LEU 118 + HG LEU 122 OK 63 76 100 84 3.2-4.9 3.0/4004=71, 540=25 QB ALA 55 - HG LEU 422 far 0 97 0 - 6.7-16.1 QB ALA 102 - HG LEU 122 far 0 100 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QQG VAL 104 - HG LEU 122 far 0 100 0 - 3.6-5.1 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 4.5-7.3 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 99 100 100 99 2.0-2.2 3.2=99 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 99 2.4-2.7 3.2=99 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 4.6-6.4 QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 5.4-8.0 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.66 A increased from 4.38 A): 4 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HA ARG 123 OK 95 100 100 96 3.4-4.9 3484=73, 2729/1235=62...(7) QD2 LEU 122 + HA ARG 123 OK 74 99 75 100 2.2-5.9 3992/2.9=68, 934=60...(15) QD1 LEU 122 + HA ARG 123 OK 57 99 58 99 4.8-5.5 2.1/934=61, ~3992=45...(13) QG2 ILE 100 + HA ARG 123 OK 47 71 98 68 2.6-5.2 3.2/3484=49, ~4039=12...(6) QQG VAL 104 - HA ARG 123 far 0 100 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 5.0-9.1 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.3 2.5=100 HB2 LEU 122 - QD ARG 123 far 2 78 3 - 2.6-7.3 HB ILE 100 - QD ARG 123 far 0 97 0 - 4.2-7.1 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 4.6-7.9 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 5.7-8.5 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 2.0-2.9 2.6=100 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 4.5-7.8 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 4.5-11.4 HB VAL 104 - QD ARG 123 far 0 99 0 - 5.7-8.1 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 8.5-11.2 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 8.5-12.3 HG LEU 93 - QD ARG 123 far 0 73 0 - 9.6-11.7 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 4.30 A increased from 3.62 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 119 + QD ARG 123 OK 98 99 100 99 2.4-4.2 1756=84, 1761/4027=56...(5) QD2 LEU 68 - QD ARG 423 far 0 98 0 - 6.6-14.3 HG LEU 65 - QD ARG 423 far 0 100 0 - 9.9-15.6 Violated in 1 structures by 0.00 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 3 out of 5 assignments used, quality = 0.99: QD1 ILE 100 + QD ARG 123 OK 96 97 100 99 1.6-3.8 2729=97, 3484/4.6=34...(13) QD2 LEU 122 + QD ARG 123 OK 62 100 75 83 1.8-7.3 4039/2.6=44...(5) QD1 LEU 122 + QD ARG 123 OK 33 100 53 62 3.6-6.2 ~4039=36, 1302/612=12...(8) QQG VAL 104 - QD ARG 123 far 2 100 3 - 4.7-6.6 QD1 ILE 100 - QD ARG 423 far 0 97 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.92: HA ASP 120 + QD ARG 123 OK 92 98 100 94 1.6-3.6 4031/2.6=45, 4035/2.5=43...(6) HA GLU 125 - QD ARG 123 far 0 89 0 - 7.2-10.2 Violated in 1 structures by 0.00 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 5.06 A increased from 4.05 A): 1 out of 7 assignments used, quality = 0.89: HB VAL 119 + QD ARG 123 OK 89 99 93 97 2.9-5.8 2.1/4025=90, 805/4042=49...(4) HG2 PRO 97 - QD ARG 123 poor 12 81 30 51 4.9-7.6 8117/2729=31, 3429/4040=28 QG GLU 54 - QD ARG 123 far 10 100 10 - 3.7-7.7 HG2 PRO 58 - QD ARG 123 far 10 100 10 - 3.9-6.7 QG GLU 54 - QD ARG 423 far 0 100 0 - 6.6-14.5 HB2 GLN 64 - QD ARG 423 far 0 83 0 - 6.7-13.0 HG3 GLU 67 - QD ARG 423 far 0 98 0 - 9.1-16.2 Violated in 4 structures by 0.08 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 2.0-2.9 2.6=100 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.98: HA ASP 120 + QB ARG 123 OK 98 100 100 98 2.6-4.2 4027/2.6=69, 4035/2.5=63...(5) HA GLU 125 - QB ARG 123 far 2 60 3 - 4.7-8.0 Violated in 1 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 4 assignments used, quality = 1.00: HA ASP 120 + HG3 ARG 123 OK 100 100 100 100 1.9-4.6 4027/2.5=87, 4035/1.8=84...(5) HA GLU 125 - HG3 ARG 103 far 7 72 10 - 3.2-13.5 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 6.7-10.2 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 7.7-10.0 Violated in 0 structures by 0.00 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 2.4-3.7 1232=100, 4034/1.8=57...(13) HA LEU 122 - HG3 ARG 103 far 0 83 0 - 4.2-8.0 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 4.3-6.7 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 4.8-7.4 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 6.1-10.2 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 10.0-12.8 Violated in 3 structures by 0.01 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.91 A increased from 3.47 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-3.9 1232/1.8=89, 4.2=83...(13) HA LEU 122 - HG2 ARG 103 far 12 80 15 - 4.1-6.4 HA ARG 123 - HG2 ARG 103 poor 12 96 50 24 3.2-5.2 1231=13, 934/4038=12 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 4.8-6.9 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 7.8-10.4 HA PRO 75 - HG LEU 86 far 0 67 0 - 8.2-11.6 HB2 SER 111 - HG LEU 86 far 0 71 0 - 8.9-11.5 Violated in 3 structures by 0.02 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 1.8-3.8 4027/2.5=74, 4031/2.5=71...(5) HA GLU 125 - HG2 ARG 103 far 5 54 10 - 3.7-11.8 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 6.6-10.3 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 4.10 A increased from 3.28 A): 5 out of 10 assignments used, quality = 1.00: QD1 LEU 122 + HG3 ARG 103 OK 96 97 100 100 1.8-4.4 4007/2.5=69, ~4008=46...(19) QD1 ILE 100 + HG3 ARG 123 OK 91 100 100 91 1.9-4.3 2729/2.5=72...(7) QD2 LEU 122 + HG3 ARG 103 OK 90 96 95 99 2.4-4.6 4008/2.5=75, ~4007=42...(17) QD2 LEU 122 + HG3 ARG 123 OK 66 99 75 89 2.6-6.5 4039/2.5=53, 934/1232=47...(6) QG2 ILE 100 + HG3 ARG 123 OK 42 71 88 68 2.0-5.5 ~2729=31, ~4026=15...(9) QQG VAL 104 - HG3 ARG 103 poor 20 98 23 89 4.0-5.3 4.4/3544=48, ~729=25...(9) QG2 ILE 100 - HG3 ARG 103 poor 17 67 25 - 3.9-5.5 QD1 ILE 100 - HG3 ARG 103 far 5 97 5 - 4.4-7.2 QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 4.8-7.0 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.5-8.0 Violated in 0 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 122 - HG3 ARG 103 far 7 74 10 - 2.7-6.7 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 3.6-8.3 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 4.4-12.3 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 4.7-8.8 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 4.8-8.0 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 4.8-7.4 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 5.1-9.3 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 5.4-7.1 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 5 out of 11 assignments used, quality = 0.97: QD2 LEU 122 + HG2 ARG 103 OK 75 97 88 89 1.8-3.7 4008/2.5=45, 4011/3.0=22...(19) QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 103 OK 35 97 40 91 2.9-3.9 4007/2.5=38, ~4008=24...(18) QD2 LEU 122 + HG2 ARG 123 OK 30 100 45 68 2.1-7.6 4039/2.5=26, 934/4.2=23...(8) QD1 ILE 100 + HG2 ARG 123 OK 30 97 43 74 1.8-4.4 2729/2.5=40, 631=24...(9) QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.5-6.5 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 4.7-6.8 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 4.8-5.4 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 5.3-7.3 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.34 A): 2 out of 6 assignments used, quality = 0.64: QD2 LEU 122 + QB ARG 123 OK 54 85 73 88 3.4-6.4 934/2.5=41, 3992/3.5=27...(15) QD1 ILE 100 + QB ARG 123 OK 21 99 28 77 3.5-5.2 2729/2.6=48, 3484/2.5=29...(11) QG2 ILE 100 - QB ARG 123 far 7 95 8 - 3.7-6.0 QD1 LEU 122 - QB ARG 123 far 0 87 0 - 5.4-6.1 QQG VAL 104 - QB ARG 123 far 0 92 0 - 6.2-7.3 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.3-9.9 Violated in 20 structures by 0.26 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 = 0.88: QE TYR 52 + QD ARG 123 OK 88 99 93 96 4.5-5.9 3485/2729=79...(4) QE TYR 52 - QD ARG 423 far 2 99 3 - 5.9-9.7 Violated in 15 structures by 0.14 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 1.9-4.1 4044/2.5=81, 4043/2.5=76...(13) H LEU 118 - QD ARG 123 far 0 99 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: H ASP 120 + QD ARG 123 OK 100 100 100 100 4.1-5.3 3.0/4027=94, 806/4025=76...(6) H ALA 55 - QD ARG 123 far 5 97 5 - 5.6-10.6 H ALA 55 - QD ARG 423 lone 4 97 88 4 3.9-13.5 ~1709=4 Violated in 2 structures by 0.01 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.28 A increased from 4.02 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.6-4.3 4044/1.8=85, 4048/2.5=80...(12) H ARG 123 - HG3 ARG 103 far 4 88 5 - 4.6-7.8 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.1-11.3 H LEU 118 - HG3 ARG 103 far 0 89 0 - 8.6-12.1 Violated in 0 structures by 0.00 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 1.7-3.5 4048/2.5=72, 4043/1.8=67...(12) H ARG 123 - HG2 ARG 103 far 13 86 15 - 3.5-6.1 H LEU 118 - HG2 ARG 123 far 0 93 0 - 8.2-10.1 H LEU 118 - HG2 ARG 103 far 0 87 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.1-2.9 3.5=96, 3565/2.5=49...(13) H LEU 118 - QB ARG 123 far 0 76 0 - 8.2-9.9 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 2 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-3.0 3.4=100 QD ARG 103 - HB3 ARG 124 far 2 89 3 - 4.2-11.1 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.89: HB2 ARG 124 + QD ARG 124 OK 89 99 100 90 2.0-2.8 1.8/4052=62, 3.4=54...(5) HB3 ARG 103 - QD ARG 124 far 0 71 0 - 6.0-11.4 Violated in 0 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 4 assignments used, quality = 0.94: HB3 ARG 124 + QD ARG 124 OK 94 100 100 94 2.0-3.0 1.8/4051=70, 3.4=61...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 4.2-8.3 HB3 GLU 53 - QD ARG 424 far 0 98 0 - 5.2-19.0 HB ILE 100 - QD ARG 124 far 0 92 0 - 9.9-13.1 Violated in 4 structures by 0.01 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 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 0 78 0 - 4.1-7.8 HB3 GLU 53 - QG ARG 424 far 0 98 0 - 5.4-16.9 HB ILE 100 - QG ARG 124 far 0 92 0 - 9.0-11.6 HB3 GLU 53 - QG ARG 124 far 0 98 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 6.5-10.0 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.7-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 8.0-10.2 H VAL 104 - HA ARG 124 far 0 73 0 - 9.1-11.6 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 2.6-4.0 4.0=100 H ARG 124 - HB3 ARG 103 far 2 45 5 - 4.6-8.4 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.8-8.9 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 2.8-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.50 A increased from 5.39 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 - HB2 GLN 101 poor 18 72 25 - 4.9-6.8 QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 9.7-13.0 Violated in 17 structures by 0.89 A. Peak 4061 from c13no.peaks (0.33, 2.06, 29.90 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4062 from c13no.peaks (0.55, 2.06, 29.90 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 3.3-5.1 3331/3.0=80, 3513/1.8=77...(27) QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 9.4-13.3 Violated in 4 structures by 0.07 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 2 out of 13 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 poor 16 64 25 - 2.3-3.0 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 3.3-12.9 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 3.6-4.9 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.2-6.2 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.9-8.2 HB2 GLN 101 - HB3 GLU 125 far 0 98 0 - 7.2-17.5 QB GLN 105 - HB3 GLU 125 far 0 60 0 - 7.3-15.8 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 7.9-10.1 HG3 GLN 101 - HB3 GLU 125 far 0 95 0 - 7.9-17.4 HG LEU 68 - HB3 GLU 425 far 0 68 0 - 8.5-24.9 HB2 GLU 125 - HB3 GLN 101 far 0 70 0 - 9.6-18.7 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): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 - HB3 GLN 101 far 8 61 13 - 5.7-6.6 QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 9.3-12.1 Violated in 20 structures by 0.72 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 3.1-4.6 4062/1.8=80, 3331/3.0=79...(25) QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 8.5-12.4 Violated in 1 structures by 0.00 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 2 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 - 8.4-9.6 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 8 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 74 - HG3 GLU 76 lone 0 69 45 0 2.1-5.8 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 4.6-11.7 HG LEU 122 - QG GLU 125 far 0 100 0 - 5.4-10.0 QB ARG 46 - QG GLU 425 far 0 95 0 - 7.1-22.9 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 7.6-18.1 HB VAL 104 - QG GLU 125 far 0 63 0 - 8.5-13.5 HG LEU 118 - QG GLU 125 far 0 100 0 - 10.0-15.3 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 10 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 10 100 10 - 3.1-5.6 QB GLU 99 - QG GLU 125 far 0 83 0 - 3.9-13.5 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 5.5-7.2 QB GLN 105 - QG GLU 125 far 0 60 0 - 6.3-15.8 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 6.3-17.9 HG3 GLN 101 - QG GLU 125 far 0 95 0 - 7.4-17.8 HG LEU 68 - QG GLU 425 far 0 68 0 - 7.5-24.1 QG PRO 38 - QG GLU 425 far 0 83 0 - 9.7-29.8 QG PRO 38 - HG3 GLU 76 far 0 62 0 - 9.7-16.5 Violated in 0 structures by 0.00 A. Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A): 1 out of 8 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 6.0-7.6 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.8-7.8 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 7.2-15.3 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 7.6-18.1 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 7.8-9.3 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 8.5-12.4 HB2 GLN 64 - HB3 GLU 425 far 0 76 0 - 9.5-20.8 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 8 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 - 5.2-6.9 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.3-7.7 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 6.3-17.9 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 7.3-16.6 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 8.6-9.7 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 9.4-13.2 HB2 GLN 64 - HB2 GLU 425 far 0 76 0 - 9.5-21.9 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.3-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 3.2-4.1 3.8=100 H GLU 125 - HB2 GLN 101 far 0 77 0 - 9.8-17.5 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.9-3.6 4.1=87, 4074/1.8=82...(14) H GLY 127 - HB3 GLU 125 far 4 89 5 - 4.2-7.6 H GLN 101 - HB3 GLU 125 far 0 73 0 - 6.3-15.2 H GLU 53 - HB3 GLU 425 far 0 71 0 - 8.1-16.9 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 5 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.1-3.0 4.1=68, 4073/1.8=65...(15) H GLY 127 - HB2 GLU 125 lone 0 89 30 0 2.5-6.5 H GLN 101 - HB2 GLU 125 far 0 73 0 - 7.2-16.4 H GLU 53 - HB2 GLU 425 far 0 71 0 - 9.3-17.4 H GLU 53 - HB2 GLN 101 far 0 53 0 - 9.8-12.3 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 6 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 - 5.1-8.3 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 5.4-6.6 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.6-6.0 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.4-8.1 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 7.7-8.3 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 2 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.9 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 6.0-8.3 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.4-6.4 HA3 GLY 57 - HD3 PRO 98 far 0 85 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.85: HA GLU 125 + HD3 PRO 126 OK 85 100 100 85 2.1-3.0 4083/1.8=65, 3.8=48...(5) HA ASP 120 - HD3 PRO 126 far 0 60 0 - 7.8-14.3 Violated in 1 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 2 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...(5) HA ASP 120 - HD2 PRO 126 far 0 60 0 - 8.1-14.0 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: H GLN 105 - HB2 PRO 109 far 0 96 0 - 7.4-8.2 H GLU 60 - HB2 PRO 409 far 0 95 0 - 9.7-16.3 Violated in 20 structures by 3.58 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 5 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 far 9 71 13 - 2.8-7.4 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 5.5-8.2 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 6.5-9.2 HG3 GLU 60 - HG3 GLN 101 far 0 81 0 - 9.6-14.1 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 2.9-3.5 434/1.8=72, 4.2=70...(23) Violated in 0 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.70 A increased from 4.42 A): 2 out of 3 assignments used, quality = 0.95: HB2 LEU 96 + HG3 GLN 101 OK 87 87 100 100 2.0-5.1 4096/1.8=93, 3.2/4092=67...(22) HG12 ILE 100 + HG3 GLN 101 OK 59 92 70 91 4.1-9.3 3.0/3456=56...(7) HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 9.2-11.3 Violated in 2 structures by 0.02 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 5.50 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.76: QB ALA 102 + HG3 GLN 101 OK 76 76 100 100 4.5-5.5 3.0/4104=83, 5.0/4089=70...(11) HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 8.1-11.6 Violated in 1 structures by 0.00 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 2.9-4.3 3503/1.8=82...(24) Violated in 0 structures by 0.00 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.33 A increased from 4.08 A): 3 out of 7 assignments used, quality = 0.95: QQG VAL 104 + HG3 GLN 101 OK 82 83 100 99 3.3-4.5 3512/3.0=63, 3517/3.0=63...(12) QG2 ILE 100 + HG3 GLN 101 OK 48 99 50 97 3.2-6.8 2.1/3456=59...(11) HB3 LEU 96 + HG3 GLN 101 OK 47 63 75 100 3.5-6.8 ~4096=64, 3.2/4092=58...(25) QD1 ILE 100 - HG3 GLN 101 far 2 96 3 - 4.8-8.0 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 5.9-7.6 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 6.3-9.3 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 5.50 A increased from 4.41 A): 2 out of 4 assignments used, quality = 0.99: HA PRO 98 + HG3 GLN 101 OK 99 100 100 100 2.9-5.5 476/3.5=75, 3438/4105=69...(9) HA ALA 102 + HG3 GLN 101 OK 21 71 30 100 4.2-6.3 2.9/4104=84, 2.1/4091=78...(11) HA GLU 99 - HG3 GLN 101 far 10 99 10 - 5.7-8.6 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 4.24 A increased from 3.77 A): 2 out of 9 assignments used, quality = 0.56: HA ALA 102 + QG GLN 105 OK 42 43 100 99 3.9-4.4 1588=64, 1587/2.1=63...(11) HA PRO 98 + HG2 GLN 101 OK 24 100 25 95 3.8-6.2 476/1194=50...(6) HA ALA 102 - HG2 GLN 101 far 0 71 0 - 5.5-6.6 HA ARG 103 - QG GLN 105 far 0 43 0 - 6.1-6.9 HA PRO 98 - QG GLN 105 far 0 70 0 - 6.5-8.3 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 7.1-8.7 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 8.1-9.4 HA GLU 99 - QG GLN 105 far 0 69 0 - 8.7-9.9 HA PHE 50 - HG2 GLN 101 far 0 90 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.71: HB2 LEU 96 + HG2 GLN 101 OK 71 71 100 100 1.8-3.9 3.2/3503=48...(19) HG12 ILE 100 - HG2 GLN 101 far 0 99 0 - 4.5-8.2 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 6.3-8.8 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 9.0-10.7 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 9.1-10.8 QB ALA 63 - HG2 GLN 401 far 0 83 0 - 9.2-12.4 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 9.3-11.7 Violated in 2 structures by 0.01 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 102 - QG GLN 105 far 0 46 0 - 4.9-5.5 QB ALA 102 - HG2 GLN 101 far 0 76 0 - 5.6-6.3 HB3 LEU 118 - QG GLN 105 far 0 70 0 - 7.1-9.6 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 7.4-11.8 Violated in 20 structures by 0.93 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 10 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 87 100 100 87 2.3-3.0 3.0=58, 3.0/434=22...(10) HG3 GLN 101 - QG GLN 105 far 4 70 5 - 2.8-7.4 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 3.9-6.3 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 5.7-9.5 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 6.3-8.4 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 7.0-8.9 QB GLU 99 - QG GLN 105 far 0 66 0 - 9.3-10.4 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 9.4-12.7 HB2 GLU 125 - HG2 GLN 101 far 0 100 0 - 9.9-18.9 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 9 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.3-3.0 3.0=100 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 5.0-7.4 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 6.4-7.4 HB3 GLU 125 - HG3 GLN 101 far 0 65 0 - 7.9-17.4 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 8.4-11.0 HB2 GLU 53 - HG3 GLN 101 far 0 97 0 - 9.0-14.8 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 9.1-12.7 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 9.4-11.7 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 9.4-12.7 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 = 0.99: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 2.9-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 22 97 40 58 2.0-6.7 1229/3.0=35, 1229=23...(6) 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 4 assignments used, quality = 0.97: H LEU 96 + HG3 GLN 101 OK 97 97 100 100 4.0-5.9 1184=74, 1188/4092=71...(12) QD PHE 92 - HG3 GLN 101 far 5 99 5 - 6.0-7.7 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 9.3-13.5 HE22 GLN 59 - HG3 GLN 401 far 0 97 0 - 9.8-18.5 Violated in 3 structures by 0.05 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.50 A increased from 5.04 A): 2 out of 2 assignments used, quality = 1.00: H ARG 103 + HG3 GLN 101 OK 100 100 100 100 5.2-5.9 244/4089=82, 230/4104=81...(8) H ILE 100 + HG3 GLN 101 OK 75 100 75 100 3.3-7.0 231/4105=84, 234/4092=67...(9) Violated in 1 structures by 0.00 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.7-3.8 3.5=100 H ALA 95 - HG3 GLN 101 far 0 97 0 - 5.7-7.1 H GLY 57 - HG3 GLN 101 far 0 98 0 - 9.5-13.7 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 3.1-4.3 1213/3.0=88, 1214/3.0=78...(11) H GLY 106 - HG3 GLN 101 far 0 96 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.58 A increased from 4.07 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.7-4.6 4109/1.8=90, 2.9/4089=79...(22) Violated in 1 structures by 0.00 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 2.2-3.7 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.2-3.4 2.9=100 HE22 GLN 105 - HG2 GLN 101 far 2 97 3 - 3.4-6.7 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 6.3-8.8 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-3.5 3.5=100 H ALA 95 - HG2 GLN 101 far 0 97 0 - 4.5-5.8 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 6.1-8.4 H ALA 95 - QG GLN 105 far 0 65 0 - 7.7-10.1 HE21 GLN 59 - HG2 GLN 401 far 0 99 0 - 9.4-17.5 H GLY 57 - HG2 GLN 101 far 0 98 0 - 9.8-12.2 H LEU 122 - HG2 GLN 101 far 0 83 0 - 10.0-12.3 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 4.3-4.9 1213/3.0=88, 4104/1.8=78...(10) H GLY 106 + QG GLN 105 OK 63 63 100 100 3.5-4.5 4.6=100 H ALA 102 + QG GLN 105 OK 23 70 33 99 4.7-6.1 2.9/1588=70, ~1587=54...(10) H GLY 106 - HG2 GLN 101 far 0 96 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 4.05 A increased from 3.81 A): 1 out of 6 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-4.1 1135/3.0=66, 2.9/434=63...(17) H GLN 101 - QG GLN 105 far 0 70 0 - 5.6-7.9 H ALA 116 - HG2 GLN 101 far 0 100 0 - 9.3-12.7 H GLN 59 - HG2 GLN 101 far 0 96 0 - 9.5-11.5 H ALA 116 - QG GLN 105 far 0 70 0 - 9.7-11.9 H GLN 59 - HG2 GLN 401 far 0 96 0 - 9.9-15.4 Violated in 1 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 5 93 5 - 1.5-5.9 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 4.00 A increased from 3.20 A): 4 out of 9 assignments used, quality = 1.00: HD2 PRO 97 + QD TYR 52 OK 100 100 100 100 2.1-4.3 3423/2.2=52, 3426=47...(18) HA GLU 54 + QD TYR 52 OK 96 97 100 100 3.7-4.1 2183/2.2=70, 2184=63...(15) HD3 PRO 58 + QD TYR 52 OK 72 100 73 100 4.3-6.7 ~48=54, 3.6/42=53...(19) HD3 PRO 58 + QD TYR 352 OK 59 100 90 66 3.7-7.6 2161=25, 2160/2.2=21...(7) HA GLU 54 - QD TYR 352 far 0 97 0 - 5.9-8.3 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 6.9-8.3 HD2 PRO 97 - QD TYR 352 far 0 100 0 - 7.7-9.4 QA GLY 128 - QD TYR 352 far 0 87 0 - 9.3-19.6 QA GLY 128 - QD TYR 52 far 0 87 0 - 9.4-20.4 Violated in 0 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 3.28 A increased from 2.92 A): 2 out of 8 assignments used, quality = 0.99: HA TYR 52 + QD TYR 52 OK 97 100 100 97 2.5-3.4 3.7=68, 2.9/62=45...(9) HD2 PRO 58 + QD TYR 52 OK 66 98 70 96 3.3-6.6 48/2.2=58, 3.6/42=36...(15) HD2 PRO 58 - QD TYR 352 far 0 98 0 - 4.2-8.2 HA TYR 52 - QD TYR 352 far 0 100 0 - 5.7-9.9 HA GLN 64 - QD TYR 52 far 0 83 0 - 8.4-11.2 HA ALA 63 - QD TYR 52 far 0 100 0 - 8.8-11.4 HA ALA 63 - QD TYR 352 far 0 100 0 - 9.1-13.0 HA GLN 64 - QD TYR 352 far 0 83 0 - 9.2-14.6 Violated in 1 structures by 0.01 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.90: HA PRO 58 + QD TYR 52 OK 90 96 95 99 1.3-4.6 46/2.2=75, 2.3/245=57...(11) HA PRO 58 - QD TYR 352 far 0 96 0 - 7.1-7.4 Violated in 2 structures by 0.04 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 4.35 A increased from 3.66 A): 2 out of 8 assignments used, quality = 0.94: HA THR 56 + QD TYR 52 OK 82 95 90 96 4.1-6.4 3.0/63=63, 3.2/248=59...(7) HB THR 56 + QD TYR 52 OK 67 73 95 96 2.5-5.1 2.1/248=71, 4.0/63=51...(6) HA THR 56 - QD TYR 352 far 9 95 10 - 4.0-6.8 HB THR 56 - QD TYR 352 far 7 73 10 - 2.7-8.5 HA ALA 55 - QD TYR 52 far 0 95 0 - 5.5-7.5 HA ALA 55 - QD TYR 352 far 0 95 0 - 6.1-8.0 HA ALA 117 - QD TYR 352 far 0 71 0 - 7.5-12.4 HA ALA 117 - QD TYR 52 far 0 71 0 - 9.0-10.8 Violated in 2 structures by 0.03 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.54 A increased from 3.34 A): 1 out of 2 assignments used, quality = 0.96: HA PRO 58 + QE TYR 52 OK 96 99 100 97 2.5-3.5 42/2.2=58, 3.6/48=47...(11) HA PRO 58 - QE TYR 352 far 0 99 0 - 6.7-8.2 Violated in 1 structures by 0.00 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 1 out of 8 assignments used, quality = 0.25: HA THR 56 + QE TYR 352 OK 25 95 65 40 3.5-6.2 3.2/1769=18, 3.6/400=14...(5) HA ALA 55 - QE TYR 352 far 7 95 8 - 4.1-10.0 HB THR 56 - QE TYR 52 far 4 73 5 - 3.1-5.9 HB THR 56 - QE TYR 352 far 2 73 3 - 4.3-6.5 HA THR 56 - QE TYR 52 far 0 95 0 - 4.4-6.0 HA ALA 55 - QE TYR 52 far 0 95 0 - 4.5-6.9 HA ALA 117 - QE TYR 52 far 0 71 0 - 7.6-9.5 HA ALA 117 - QE TYR 352 far 0 71 0 - 9.2-13.3 Violated in 19 structures by 0.72 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 1 out of 8 assignments used, quality = 0.80: HD2 PRO 58 + QE TYR 52 OK 80 92 90 97 2.2-4.5 3.6/46=45, 3.0/230=37...(15) HA TYR 52 - QE TYR 352 far 5 100 5 - 3.7-8.5 HD2 PRO 58 - QE TYR 352 far 0 92 0 - 4.3-9.3 HA TYR 52 - QE TYR 52 far 0 100 0 - 4.6-5.6 HA GLN 64 - QE TYR 352 far 0 93 0 - 7.9-13.8 HA ALA 63 - QE TYR 352 far 0 100 0 - 8.6-12.6 HA ALA 63 - QE TYR 52 far 0 100 0 - 9.1-13.1 HA GLN 64 - QE TYR 52 far 0 93 0 - 9.6-13.2 Violated in 2 structures by 0.11 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 2 out of 10 assignments used, quality = 0.99: HA GLU 54 + QE TYR 52 OK 92 99 100 92 1.7-2.7 2183=53, 101/2190=31...(12) HD2 PRO 97 + QE TYR 52 OK 83 99 90 93 1.9-4.0 1.8/228=37, 3426/2.2=26...(16) HD3 PRO 58 - QE TYR 52 far 0 97 0 - 3.7-4.8 HD3 PRO 58 - QE TYR 352 far 0 97 0 - 4.0-8.9 HA GLU 54 - QE TYR 352 far 0 99 0 - 4.1-10.0 HD2 PRO 97 - QE TYR 352 far 0 99 0 - 6.6-10.5 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 7.1-8.7 QA GLY 128 - QE TYR 52 far 0 95 0 - 8.2-18.9 QA GLY 128 - QE TYR 352 far 0 95 0 - 8.7-20.7 HA VAL 104 - QE TYR 52 far 0 63 0 - 9.4-10.5 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 = 0.60: HA TRP 72 + HD1 TRP 72 OK 60 85 100 70 2.8-3.3 4.6=36, 1632/1651=31...(5) 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 = 0.94: HA PRO 40 + HD1 TRP 72 OK 94 99 100 95 2.7-4.1 2.2/220=82, 3.8/222=41...(5) Violated in 1 structures by 0.01 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.79: HA GLU 41 + HD1 TRP 72 OK 79 99 100 80 2.7-4.5 160/54=53, ~264=34, 650/648=33 HA LEU 87 - HD1 TRP 72 far 0 76 0 - 9.4-10.1 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 - 6.6-7.2 HA2 GLY 39 - HD1 TRP 72 far 0 85 0 - 7.0-8.0 HA ALA 42 - HD1 TRP 72 far 0 90 0 - 7.0-8.0 HA LEU 68 - HD1 TRP 72 far 0 73 0 - 8.5-9.8 Violated in 20 structures by 1.20 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.65 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 99 4.2-4.6 647=83, 716/1651=62...(8) Violated in 0 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 5 100 5 - 1.5-5.9 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 - 4.9-7.0 H ARG 103 - QE TYR 52 far 0 90 0 - 8.3-9.9 H ILE 100 - QE TYR 352 far 0 81 0 - 9.9-13.6 Violated in 20 structures by 1.98 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 6 assignments used, quality = 0.00: H ALA 63 - QE TYR 52 far 0 87 0 - 6.8-10.6 H ALA 63 - QE TYR 352 far 0 87 0 - 6.8-10.4 H HIS 51 - QE TYR 352 far 0 81 0 - 7.1-12.2 H GLY 94 - QE TYR 52 far 0 60 0 - 7.4-9.2 H HIS 51 - QE TYR 52 far 0 81 0 - 7.7-8.8 H ALA 117 - QE TYR 52 far 0 93 0 - 8.2-9.8 Violated in 20 structures by 2.45 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: HE21 GLN 101 - QE TYR 52 far 8 63 13 - 4.9-6.9 HE21 GLN 64 - QE TYR 352 far 7 100 8 - 3.6-10.0 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 5.2-10.0 H LEU 122 - QE TYR 52 far 0 100 0 - 8.7-10.0 HE21 GLN 101 - QE TYR 352 far 0 63 0 - 9.2-13.2 Violated in 19 structures by 0.80 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.84: H GLU 54 + QE TYR 52 OK 79 87 95 96 3.2-4.3 2.9/2183=63, 4.6/2190=40...(10) H GLU 53 + QE TYR 52 OK 24 99 28 87 3.4-4.9 150/2.2=61, 2093/2087=37...(5) H GLU 53 - QE TYR 352 far 5 99 5 - 3.8-8.0 H GLU 54 - QE TYR 352 far 0 87 0 - 6.5-10.8 Violated in 1 structures by 0.01 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.31: QE PHE 50 + QD TYR 52 OK 31 93 40 83 3.2-4.9 262/2.3=47, 1723/246=38...(4) QE PHE 50 - QD TYR 352 far 0 93 0 - 5.6-10.0 Violated in 19 structures by 0.86 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.96: H GLU 53 + QD TYR 52 OK 93 99 100 94 2.3-2.9 150=51, 2073/3.7=48...(8) H GLU 54 + QD TYR 52 OK 44 87 55 92 3.8-4.4 59/2.2=42, 2.9/2184=38...(11) H GLU 53 - QD TYR 352 far 0 99 0 - 4.8-9.7 H GLU 54 - QD TYR 352 far 0 87 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.87: H TYR 52 + QD TYR 52 OK 87 89 100 98 2.7-4.3 791/2.3=67, 149=58...(7) H TYR 52 - QD TYR 352 far 0 89 0 - 8.2-10.5 Violated in 1 structures by 0.03 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.91: H THR 56 + QD TYR 52 OK 91 99 98 94 2.6-4.9 818/248=51, 2091/2088=45...(7) H THR 56 - QD TYR 352 far 5 99 5 - 4.9-7.6 H HIS 51 - QD TYR 52 far 0 100 0 - 6.1-6.7 H ALA 63 - QD TYR 52 far 0 100 0 - 6.5-8.9 H ALA 63 - QD TYR 352 far 0 100 0 - 7.3-10.7 H HIS 51 - QD TYR 352 far 0 100 0 - 9.3-13.4 Violated in 2 structures by 0.06 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 1 out of 6 assignments used, quality = 0.72: HA GLU 53 + HE1 HIS 51 OK 72 78 100 92 2.9-4.3 3.4/258=61, 3.0/259=56...(4) HA THR 56 - HE1 HIS 351 far 5 100 5 - 4.0-13.8 HA ALA 55 - HE1 HIS 351 far 0 73 0 - 5.9-11.8 HA THR 56 - HE1 HIS 51 far 0 100 0 - 8.1-10.2 HA GLU 53 - HE1 HIS 351 far 0 78 0 - 9.1-16.4 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 9.1-10.1 Violated in 1 structures by 0.00 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A): 0 out of 3 assignments used, quality = 0.00: HA THR 56 - HD2 HIS 351 far 5 90 5 - 3.1-15.8 HA2 GLY 57 - HD2 HIS 351 far 0 60 0 - 6.4-13.1 HA GLU 53 - HD2 HIS 51 far 0 100 0 - 6.8-7.7 Violated in 19 structures by 2.98 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.81 A increased from 4.28 A): 1 out of 2 assignments used, quality = 0.84: HA PHE 50 + HD2 HIS 51 OK 84 96 95 93 4.3-5.7 796/320=68, 2041/4.0=58 HA TYR 52 - HD2 HIS 51 far 3 63 5 - 5.1-6.2 Violated in 2 structures by 0.07 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 5 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 0 89 0 - 5.0-7.3 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 5.7-6.8 QE PHE 92 - QE PHE 350 far 0 89 0 - 6.9-7.8 QD PHE 50 - QE PHE 350 far 0 99 0 - 9.4-14.0 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 5 assignments used, quality = 0.99: HA ALA 61 + QE PHE 50 OK 99 100 100 99 1.2-2.9 2.1/266=75, 2258=69...(11) HB THR 56 - QE PHE 350 far 2 65 3 - 3.5-13.1 HB THR 56 - QE PHE 50 far 0 65 0 - 5.7-7.7 HA ALA 61 - QE PHE 350 far 0 100 0 - 7.1-13.6 HA ARG 123 - QE PHE 350 far 0 98 0 - 9.9-12.0 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 6 assignments used, quality = 0.90: HA TYR 52 + QE PHE 50 OK 78 78 100 100 3.4-4.0 2071=78, 2.5/262=67...(8) HA PHE 50 + QE PHE 50 OK 54 87 68 93 4.5-5.0 81/2.2=69, 3.6/76=50...(4) HA GLN 64 - QE PHE 50 far 0 100 0 - 5.0-5.8 HA ALA 63 - QE PHE 50 far 0 78 0 - 6.6-7.7 HA ALA 63 - QE PHE 350 far 0 78 0 - 8.0-14.1 HA TYR 52 - QE PHE 350 far 0 78 0 - 8.1-13.8 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 - 9.4-14.0 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 5 assignments used, quality = 0.91: H HIS 51 + QD PHE 50 OK 91 95 100 96 1.7-3.3 796/81=65, 4.7=51...(7) H THR 56 - QD PHE 350 far 0 100 0 - 6.1-13.8 H ALA 63 - QD PHE 50 far 0 90 0 - 6.2-6.9 H ALA 63 - QD PHE 350 far 0 90 0 - 8.5-12.9 H THR 56 - QD PHE 50 far 0 100 0 - 9.0-10.4 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 6 assignments used, quality = 0.66: H HIS 51 + QE PHE 50 OK 66 81 98 84 3.4-4.3 781/4.5=38, 796/5.6=34...(5) H ALA 63 - QE PHE 50 far 2 87 3 - 4.7-5.9 H GLY 94 - QE PHE 50 far 2 60 3 - 4.2-7.1 H ALA 117 - QE PHE 350 far 0 93 0 - 6.2-10.6 H ALA 63 - QE PHE 350 far 0 87 0 - 6.9-12.2 H GLU 90 - QE PHE 50 far 0 100 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 8 assignments used, quality = 0.00: H GLN 59 - QE PHE 350 far 0 90 0 - 5.4-7.0 H GLN 59 - QE PHE 50 far 0 90 0 - 5.6-8.8 H LEU 68 - QE PHE 50 far 0 99 0 - 7.2-8.3 H ALA 116 - QE PHE 350 far 0 100 0 - 8.0-10.4 H GLY 127 - QE PHE 350 far 0 90 0 - 8.0-20.7 H LEU 89 - QE PHE 50 far 0 100 0 - 8.3-11.2 H GLN 101 - QE PHE 50 far 0 98 0 - 9.3-11.2 H ALA 116 - QE PHE 50 far 0 100 0 - 9.7-11.3 Violated in 20 structures by 0.93 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.69: H LEU 62 + QE PHE 50 OK 69 71 100 97 4.4-4.8 3.7/266=76, 3.6/71=74...(7) H LEU 62 - QE PHE 350 far 0 71 0 - 7.2-11.0 Violated in 3 structures by 0.02 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 3 assignments used, quality = 0.00: H ARG 48 - QD PHE 50 far 0 76 0 - 5.4-7.4 H ASP 120 - QD PHE 350 far 0 100 0 - 7.4-9.3 H ALA 55 - QD PHE 350 far 0 99 0 - 8.5-14.9 Violated in 20 structures by 2.13 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 5.47 A increased from 4.61 A): 2 out of 5 assignments used, quality = 0.95: H GLN 64 + QD PHE 50 OK 86 87 100 99 4.4-5.5 4.0/276=81, 4.0/275=78...(6) H LEU 62 + QD PHE 50 OK 61 65 95 98 5.0-6.6 3.7/277=87, 887/284=44...(6) H LEU 93 - QD PHE 50 far 5 95 5 - 5.8-7.2 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 7.5-8.0 H LEU 62 - QD PHE 350 far 0 65 0 - 8.5-12.1 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 2 assignments used, quality = 0.92: HA PHE 50 + QD PHE 50 OK 92 100 100 92 2.4-3.2 3.7=60, 796/75=38...(8) HA GLN 64 - QD PHE 50 far 0 83 0 - 4.8-5.8 Violated in 2 structures by 0.00 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 8 assignments used, quality = 0.00: HA GLN 91 - QD PHE 50 far 0 96 0 - 5.8-6.8 HA ARG 46 - QD PHE 50 far 0 76 0 - 7.0-8.0 QA GLY 127 - QD PHE 350 far 0 97 0 - 7.1-22.0 HA GLN 59 - QD PHE 50 far 0 100 0 - 7.1-9.7 QA GLY 121 - QD PHE 350 far 0 85 0 - 7.3-10.3 HA GLN 59 - QD PHE 350 far 0 100 0 - 7.3-9.5 HA LEU 89 - QD PHE 50 far 0 78 0 - 8.6-9.7 HA PRO 112 - QD PHE 50 far 0 78 0 - 8.7-9.8 Violated in 20 structures by 1.50 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 5.50 A increased from 4.45 A): 2 out of 8 assignments used, quality = 0.97: HA PHE 92 + QE PHE 50 OK 95 96 100 100 2.6-5.5 3240/2.2=88, 2394/271=76...(6) HA GLN 59 + QE PHE 50 OK 36 71 63 82 5.5-7.7 4.9/8131=46, 1604/266=44 QA GLY 121 - QE PHE 350 far 17 100 18 - 5.8-11.3 QA GLY 127 - QE PHE 350 far 5 95 5 - 6.0-20.2 HA GLN 91 - QE PHE 50 far 2 97 3 - 5.3-8.6 HA GLN 59 - QE PHE 350 far 2 71 3 - 5.9-8.2 HA PRO 112 - QE PHE 50 far 0 100 0 - 7.7-10.3 HA ARG 46 - QE PHE 50 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: H GLN 91 + HZ PHE 47 OK 99 100 100 100 2.9-3.6 1150=87, 3.0/87=60...(11) Violated in 0 structures by 0.00 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 0 out of 1 assignment used, quality = 0.00: H CYS 69 - HZ PHE 47 far 0 96 0 - 5.6-6.3 Violated in 20 structures by 1.46 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.70 A increased from 4.42 A): 1 out of 4 assignments used, quality = 0.98: HA GLN 91 + HZ PHE 47 OK 98 100 100 98 4.2-4.8 3.0/85=69, 3.8/295=62...(7) HA PHE 92 - HZ PHE 47 far 0 73 0 - 6.2-6.9 HA PRO 112 - HZ PHE 47 far 0 97 0 - 7.5-9.2 HA ARG 46 - HZ PHE 47 far 0 96 0 - 9.8-10.2 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 3 assignments used, quality = 0.92: HA VAL 88 + HZ PHE 47 OK 92 96 100 97 2.3-3.4 3153=56, 95/2.2=51...(9) HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 7.1-8.8 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.5-10.1 Violated in 2 structures by 0.01 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 4 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - HZ PHE 47 poor 7 89 28 29 2.8-3.9 205/8274=13, 134/1346=10 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 5.1-6.4 H GLU 67 - HZ PHE 47 far 0 99 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.55 A increased from 4.28 A): 1 out of 2 assignments used, quality = 0.99: H CYS 69 + QE PHE 47 OK 99 100 100 100 3.7-4.7 200/2.2=78, 8235/316=61...(9) H GLU 60 - QE PHE 347 far 0 92 0 - 8.9-14.0 Violated in 4 structures by 0.04 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 61 - QE PHE 47 far 0 99 0 - 6.5-8.4 Violated in 20 structures by 2.47 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.89: HA GLN 91 + QE PHE 47 OK 71 73 100 97 4.3-4.7 3.0/98=56, 2.5/314=38...(9) HA LEU 65 + QE PHE 47 OK 63 63 100 100 2.0-3.1 102/2.2=74, 3.0/315=66...(10) HA LEU 89 - QE PHE 47 far 0 97 0 - 6.2-7.0 HA GLN 59 - QE PHE 47 far 0 97 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.96: HA VAL 88 + QE PHE 47 OK 96 96 100 100 1.7-2.6 88/2.2=82, 3154=76...(14) HA2 GLY 94 - QE PHE 47 far 0 60 0 - 6.7-7.9 HA LEU 93 - QE PHE 47 far 0 73 0 - 9.0-9.4 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 3 assignments used, quality = 0.98: H CYS 69 + QD PHE 47 OK 96 97 100 100 2.3-3.9 200=76, 91/2.2=59...(11) H LEU 65 + QD PHE 47 OK 57 60 100 95 3.8-4.4 3.0/102=61, 4.0/302=43...(8) H GLU 60 - QD PHE 347 far 0 81 0 - 8.3-14.8 Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 0 out of 3 assignments used, quality = 0.00: H ARG 70 - QD PHE 47 far 15 100 15 - 4.9-6.3 H LEU 73 - QD PHE 47 far 0 60 0 - 6.6-7.6 H GLU 41 - QD PHE 47 far 0 100 0 - 8.9-9.6 Violated in 20 structures by 0.86 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.62: H GLN 91 + QE PHE 47 OK 62 63 100 99 3.9-4.4 1150/2.2=51, ~87=41...(12) H ARG 70 - QE PHE 47 far 0 90 0 - 5.5-6.8 H GLU 41 - QE PHE 47 far 0 89 0 - 9.4-10.3 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 5 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 - 3.6-5.0 H GLU 67 - QD PHE 47 far 0 85 0 - 4.5-5.5 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 5.1-6.5 H TRP 72 - QD PHE 47 far 0 76 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.75 A increased from 3.53 A): 1 out of 2 assignments used, quality = 0.98: HA PHE 47 + QD PHE 47 OK 98 98 100 100 3.2-3.6 3.7=100 HA GLU 41 - QD PHE 47 far 0 63 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.75: HA LEU 65 + QD PHE 47 OK 75 76 100 99 1.3-1.9 2386=55, 3.0/302=52...(12) HA GLN 91 - QD PHE 47 far 0 60 0 - 5.3-6.0 HA LEU 89 - QD PHE 47 far 0 100 0 - 8.2-8.9 HA GLN 59 - QD PHE 347 far 0 92 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.77 A increased from 4.24 A): 1 out of 9 assignments used, quality = 0.67: HA LEU 45 + QD PHE 47 OK 67 90 100 75 4.3-4.8 673/131=48, 1958/137=46 HA ARG 66 - QD PHE 47 far 14 81 18 - 4.7-6.0 HA LEU 62 - QD PHE 47 far 0 100 0 - 6.0-7.6 HA LEU 84 - QD PHE 47 far 0 90 0 - 6.2-7.2 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 7.1-8.2 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 8.5-9.7 HA GLU 113 - QD PHE 347 far 0 85 0 - 8.9-10.0 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 9.3-10.0 HA LEU 93 - QD PHE 47 far 0 65 0 - 9.9-10.7 Violated in 2 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 2 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 - 6.6-8.8 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 5 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 2.3-3.9 440=100, 444/2.7=76...(19) H LEU 62 + QD PHE 92 OK 97 98 100 98 1.7-4.5 888/147=48, 186=40...(16) H GLN 64 - QD PHE 92 far 0 100 0 - 5.4-8.3 H LEU 62 - QD PHE 392 far 0 98 0 - 6.3-8.4 H GLN 64 - QD PHE 392 far 0 100 0 - 6.5-9.1 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 12 assignments used, quality = 0.98: HA LEU 62 + QD PHE 92 OK 94 100 98 96 1.6-4.4 147/147=56, 2368/8289=41...(16) HA LEU 93 + QD PHE 92 OK 65 65 100 99 2.0-4.1 3.0/440=59, 112/2.2=48...(17) HA GLU 113 - QD PHE 92 poor 16 85 25 76 4.2-6.3 2446/965=28, 8156/147=22...(11) HA2 GLY 94 - QD PHE 92 far 0 78 0 - 5.2-6.9 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 5.3-7.3 HD3 PRO 112 - QD PHE 92 far 0 65 0 - 5.3-6.1 HA GLU 113 - QD PHE 392 far 0 85 0 - 6.2-10.5 HA LEU 62 - QD PHE 392 far 0 100 0 - 6.9-9.6 HA VAL 104 - QD PHE 92 far 0 87 0 - 7.3-9.0 HA ARG 66 - QD PHE 92 far 0 81 0 - 7.3-9.2 HA LEU 84 - QD PHE 92 far 0 90 0 - 9.4-10.6 HA ARG 66 - QD PHE 392 far 0 81 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 2 out of 9 assignments used, quality = 1.00: HA PRO 112 + QD PHE 92 OK 94 100 100 94 2.3-3.5 2289/147=36, 3743/150=30...(13) HA PHE 92 + QD PHE 92 OK 94 96 100 98 2.3-3.2 3.7=76, 3.6/440=37...(13) HA GLN 59 - QD PHE 92 far 4 71 5 - 3.7-5.1 HA GLN 59 - QD PHE 392 far 0 71 0 - 4.6-8.8 HA GLN 91 - QD PHE 92 far 0 97 0 - 5.8-6.5 HA GLN 105 - QD PHE 92 far 0 99 0 - 7.5-8.5 HB3 SER 111 - QD PHE 92 far 0 95 0 - 7.6-8.7 HA ILE 100 - QD PHE 92 far 0 57 0 - 8.9-10.1 HA PRO 112 - QD PHE 392 far 0 100 0 - 9.2-11.9 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 4.5-5.2 240/167=69, 3974/3977=63...(10) QE TYR 52 - QE PHE 392 far 0 93 0 - 6.7-8.7 Violated in 3 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 2.8-4.7 2.3/156=77, 2.3/2175=58...(14) HA PRO 58 - QE PHE 392 far 0 87 0 - 7.3-10.9 Violated in 2 structures by 0.01 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.87 A increased from 3.44 A): 3 out of 10 assignments used, quality = 0.97: HA PRO 112 + QE PHE 92 OK 78 97 88 92 3.7-4.7 2289/166=42, 108/2.2=36...(12) HA GLN 59 + QE PHE 392 OK 67 95 90 78 2.9-9.1 1604/8146=22, 2.5/159=20...(12) HA GLN 59 + QE PHE 92 OK 62 95 100 66 1.5-4.4 2197/162=21, 2215/187=16...(8) HA PHE 92 - QE PHE 92 far 0 73 0 - 4.6-5.0 HA GLN 105 - QE PHE 92 far 0 100 0 - 7.7-9.0 HA GLN 91 - QE PHE 92 far 0 100 0 - 7.9-8.5 HB3 SER 111 - QE PHE 92 far 0 71 0 - 8.2-9.4 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.7-9.3 HA PHE 92 - QE PHE 392 far 0 73 0 - 8.7-10.5 HA PRO 112 - QE PHE 392 far 0 97 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 2 out of 11 assignments used, quality = 0.68: HA LEU 93 + QE PHE 92 OK 59 65 95 95 2.6-4.9 4.0/164=49, 3332/165=42...(9) HA GLU 113 + QE PHE 92 OK 23 85 33 82 3.6-5.9 3842/162=49, 2446/964=27...(10) HA LEU 62 - QE PHE 92 far 10 100 10 - 3.1-6.1 HA LEU 62 - QE PHE 392 far 0 100 0 - 5.7-9.0 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 6.3-8.3 HA VAL 104 - QE PHE 92 far 0 87 0 - 6.6-8.0 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 6.7-8.2 HA GLU 113 - QE PHE 392 far 0 85 0 - 6.9-11.3 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 7.0-7.6 HA ARG 66 - QE PHE 392 far 0 81 0 - 8.6-10.8 HA ARG 66 - QE PHE 92 far 0 81 0 - 9.0-11.1 Violated in 1 structures by 0.03 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 2 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 - 7.3-10.4 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 10 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 3.1-6.2 HE22 GLN 59 - QE PHE 392 far 0 93 0 - 4.0-12.2 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 5.4-9.6 QD PHE 92 - QE PHE 392 far 0 87 0 - 6.6-8.8 HZ PHE 92 - QE PHE 392 far 0 99 0 - 7.3-10.4 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 7.7-9.9 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 7.9-11.7 H PHE 50 - QE PHE 92 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - HZ PHE 92 far 5 93 5 - 4.8-5.8 QE TYR 52 - HZ PHE 392 far 0 93 0 - 8.5-9.1 Violated in 20 structures by 1.15 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 5.19 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 3.0-5.1 2.3/168=98, 110/2.2=81...(9) HA PRO 58 - HZ PHE 392 far 0 99 0 - 7.5-13.2 Violated in 0 structures by 0.00 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 7 assignments used, quality = 0.97: HA ALA 116 + HZ PHE 92 OK 97 97 100 99 1.0-2.3 2.1/176=58, 3892=36...(15) HA GLN 59 - HZ PHE 92 far 8 81 10 - 2.2-5.4 HA GLN 59 - HZ PHE 392 far 8 81 10 - 3.6-11.4 HA ALA 115 - HZ PHE 92 far 0 100 0 - 4.6-7.0 HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.2-7.9 HA ALA 116 - HZ PHE 392 far 0 97 0 - 9.0-14.4 HA LEU 65 - HZ PHE 392 far 0 89 0 - 9.9-12.6 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 1 assignment used, quality = 0.85: HA LEU 87 + HH2 TRP 72 OK 85 96 100 89 3.1-3.9 3.9/204=49, 3.9/205=48...(6) Violated in 0 structures by 0.00 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 5.50 A increased from 4.43 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 87 + HZ2 TRP 72 OK 99 100 100 100 4.4-5.7 120/2.5=93, 847/192=75...(5) Violated in 2 structures by 0.01 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 3.5-3.8 4.2=72, 1.8/124=72...(7) Violated in 3 structures by 0.01 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.91: HA CYS 69 + HE3 TRP 72 OK 91 98 100 93 1.5-1.9 213/2.5=58, 2553/124=38...(7) 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 2.4-2.5 4.2=77, 1.8/122=77...(9) 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 6 assignments used, quality = 0.96: QB ALA 43 + HE3 TRP 72 OK 96 98 100 98 2.5-4.0 2633/124=58, 2635/122=51...(7) ?HB3 LEU 73 - HE3 TRP 72 far 8 46 18 - 4.5-5.6 QG ARG 48 - HE3 TRP 72 far 3 100 3 - 5.1-8.4 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 7.7-9.8 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 8.2-9.0 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 8.5-9.2 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 1 assignment used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 4.1-4.2 4.6=92, 429/2.7=68...(15) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.78 A increased from 4.49 A): 1 out of 6 assignments used, quality = 0.99: H ALA 117 + QE PHE 92 OK 99 100 100 99 4.2-5.2 1295/1688=73, 3.7/162=71...(7) H GLY 94 - QE PHE 92 far 7 90 8 - 5.3-6.5 H ALA 61 - QE PHE 92 far 6 57 10 - 2.5-6.0 H ALA 61 - QE PHE 392 far 3 57 5 - 5.3-6.9 H GLU 90 - QE PHE 92 far 0 96 0 - 8.3-8.8 H ALA 117 - QE PHE 392 far 0 100 0 - 8.9-13.9 Violated in 2 structures by 0.03 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 5.14 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.68: H VAL 119 + QE PHE 92 OK 68 68 100 100 4.3-5.2 4.1/163=78, 4.1/3977=65...(10) HE21 GLN 71 - QE PHE 392 far 0 93 0 - 8.8-14.8 Violated in 2 structures by 0.00 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.98 A increased from 4.42 A): 3 out of 6 assignments used, quality = 1.00: H LEU 62 + QE PHE 92 OK 98 99 100 99 1.4-5.3 888/166=58, 187=46...(16) H LEU 62 + QE PHE 392 OK 92 99 95 98 4.5-7.9 882/8146=74, 888/8216=58...(11) H LEU 93 + QE PHE 92 OK 74 78 95 100 4.3-5.6 440/2.2=73, 3.0/112=59...(11) H GLN 64 - QE PHE 392 far 9 89 10 - 5.1-7.3 H GLN 64 - QE PHE 92 far 0 89 0 - 6.3-9.3 H ALA 102 - QE PHE 92 far 0 57 0 - 8.5-9.7 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 7 assignments used, quality = 1.00: H GLN 59 + QE PHE 92 OK 98 99 100 98 3.3-4.9 3.6/110=62, 4.3/156=56...(14) H ALA 116 + QE PHE 92 OK 97 97 100 100 2.5-4.3 964=82, 3.0/162=79...(18) H GLN 59 + QE PHE 392 OK 82 99 90 91 4.6-10.0 3.0/111=25, 3.2/159=24...(15) H GLN 101 - QE PHE 92 far 0 100 0 - 6.5-7.5 H LEU 89 - QE PHE 92 far 0 96 0 - 7.8-8.4 H LEU 68 - QE PHE 392 far 0 89 0 - 8.1-12.0 H ALA 116 - QE PHE 392 far 0 97 0 - 8.6-12.7 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 = 0.66: HE ARG 48 + HH2 TRP 72 OK 66 100 100 66 3.9-4.9 1345=56, 2.5/1982=18, 1346/90=3 Violated in 1 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 = 0.82: H ARG 70 + HE3 TRP 72 OK 82 100 100 82 4.9-5.3 3.6/123=80, 990/209=11 H GLU 41 - HE3 TRP 72 far 0 100 0 - 7.9-8.4 Violated in 3 structures by 0.02 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 - 7.5-8.5 H LEU 84 - HE3 TRP 72 far 0 100 0 - 8.0-9.1 Violated in 20 structures by 2.78 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 - HZ2 TRP 72 far 0 76 0 - 7.8-8.4 Violated in 20 structures by 3.39 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 43 - HZ2 TRP 72 far 0 92 0 - 8.1-9.7 HA ALA 42 - HZ2 TRP 72 far 0 100 0 - 8.8-10.6 HA GLU 85 - HZ2 TRP 72 far 0 97 0 - 9.1-10.5 HA GLU 90 - HZ2 TRP 72 far 0 71 0 - 9.4-11.2 HA LEU 68 - HZ2 TRP 72 far 0 100 0 - 9.5-11.1 Violated in 20 structures by 2.57 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 - 5.8-6.7 QE TYR 52 - QD PHE 392 far 0 92 0 - 7.5-10.0 Violated in 20 structures by 1.61 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.8 2.7=100 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 5.7-10.9 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 6.9-10.9 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 88 - QD PHE 92 far 2 100 3 - 4.9-6.5 HG3 GLU 60 - QD PHE 92 far 0 63 0 - 5.6-10.1 HG3 GLU 60 - QD PHE 392 far 0 63 0 - 6.3-10.4 QB GLN 107 - QD PHE 92 far 0 65 0 - 7.4-8.7 HB VAL 88 - QD PHE 392 far 0 100 0 - 9.4-11.7 Violated in 20 structures by 1.15 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.52 A): 3 out of 10 assignments used, quality = 0.99: HB3 PRO 112 + QD PHE 92 OK 91 100 95 96 2.7-4.5 2265/147=41...(16) QB ALA 61 + QD PHE 92 OK 69 89 100 77 2.1-3.9 1598/8289=30...(11) HB2 LEU 93 + QD PHE 92 OK 68 83 88 94 3.6-4.9 4.0/440=36, 3.2/3296=24...(12) HG LEU 118 - QD PHE 92 far 0 73 0 - 5.3-7.0 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.4-7.1 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 6.6-8.3 HB3 GLU 113 - QD PHE 392 far 0 99 0 - 7.2-12.1 QB ALA 61 - QD PHE 392 far 0 89 0 - 7.4-8.2 HB3 PRO 112 - QD PHE 392 far 0 100 0 - 8.9-11.2 HG LEU 122 - QD PHE 92 far 0 73 0 - 9.4-11.1 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 4 assignments used, quality = 0.99: QB ALA 115 + QD PHE 92 OK 98 99 100 99 1.8-3.6 1687=89, 1688/2.2=60...(15) HG LEU 62 + QD PHE 92 OK 39 83 48 99 1.6-4.5 2.1/147=61, ~2309=30...(23) HG LEU 62 - QD PHE 392 far 4 83 5 - 3.9-9.5 QB ALA 115 - QD PHE 392 far 0 99 0 - 9.1-11.7 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 3 assignments used, quality = 1.00: QD2 LEU 62 + QD PHE 92 OK 100 100 100 100 1.9-4.1 2308=96, 2309/2.2=56...(30) QD2 LEU 62 - QD PHE 392 far 0 100 0 - 4.9-6.4 QD1 LEU 73 - QD PHE 92 far 0 99 0 - 9.0-10.8 Violated in 1 structures by 0.02 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 2.6-3.6 165/2.2=70, 3353=51...(20) Violated in 0 structures by 0.00 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.54 A increased from 3.14 A): 2 out of 3 assignments used, quality = 0.95: QD1 LEU 65 + QD PHE 92 OK 82 83 100 100 1.9-3.5 8289=61, 2261/147=44...(21) QD2 LEU 93 + QD PHE 92 OK 70 73 100 96 2.3-4.1 164/2.2=55, 3318/148=40...(11) QD1 LEU 65 - QD PHE 392 far 0 83 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.96 A increased from 3.72 A): 1 out of 9 assignments used, quality = 0.98: QG1 VAL 88 + QD PHE 92 OK 98 100 100 98 3.0-4.4 8196/147=62...(15) QD1 LEU 93 - QD PHE 92 far 9 63 15 - 3.0-5.4 QD1 LEU 118 - QD PHE 92 far 0 71 0 - 4.8-6.8 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 5.3-7.2 HB3 LEU 96 - QD PHE 92 far 0 95 0 - 6.0-7.0 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 6.1-7.5 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 6.5-8.6 QG1 VAL 88 - QD PHE 392 far 0 100 0 - 7.4-9.1 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 9.2-9.7 Violated in 4 structures by 0.06 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.39 A increased from 4.13 A): 1 out of 4 assignments used, quality = 0.64: QG1 VAL 119 + QD PHE 92 OK 64 65 100 98 3.6-4.4 3973/2.2=58, 3319/148=50...(11) QD1 LEU 68 - QD PHE 92 far 0 83 0 - 7.1-9.4 QD1 LEU 68 - QD PHE 392 far 0 83 0 - 8.7-12.1 QG1 VAL 119 - QD PHE 392 far 0 65 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 3 out of 10 assignments used, quality = 0.99: HB2 PRO 112 + QD PHE 92 OK 88 93 95 99 2.8-4.9 2266/147=55, 3794/150=50...(15) HB3 PRO 58 + QD PHE 92 OK 85 98 88 99 4.0-5.3 2175/2.2=52, ~156=50...(13) QB GLN 59 + QD PHE 392 OK 49 68 95 76 3.7-6.5 159/2.2=24, 170/3.8=20...(12) HG2 PRO 109 - QD PHE 92 far 0 78 0 - 5.1-6.9 QB GLN 59 - QD PHE 92 far 0 68 0 - 5.2-6.7 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 6.7-8.7 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.8-8.0 HB2 PRO 112 - QD PHE 392 far 0 93 0 - 7.3-10.1 QB GLN 105 - QD PHE 92 far 0 97 0 - 7.8-9.2 HB3 PRO 58 - QD PHE 392 far 0 98 0 - 7.8-11.6 Violated in 1 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 3.1-5.2 2.1/148=96, 167/2.2=92...(14) QD2 LEU 96 - QD PHE 392 far 0 99 0 - 8.7-9.3 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 4 assignments used, quality = 0.83: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.5 4.5=100 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 6.6-10.7 HD2 ARG 66 - QE PHE 92 far 0 99 0 - 7.4-12.4 HB2 PHE 92 - QE PHE 392 far 0 83 0 - 9.3-12.0 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 1 assignment used, quality = 0.00: HD3 PRO 97 - QE PHE 92 far 0 65 0 - 6.8-7.8 Violated in 20 structures by 2.72 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 8 assignments used, quality = 1.00: HB2 PRO 58 + QE PHE 92 OK 100 100 100 100 2.3-4.4 168/2.2=83, 2.3/110=64...(22) HG2 GLU 60 - QE PHE 392 far 2 89 3 - 4.3-7.7 HG2 GLN 101 - QE PHE 92 far 0 92 0 - 4.8-7.5 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 5.2-9.4 HG2 GLU 67 - QE PHE 392 far 0 92 0 - 6.0-11.6 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 6.5-7.9 HB2 PRO 58 - QE PHE 392 far 0 100 0 - 6.5-12.6 QG GLN 105 - QE PHE 92 far 0 97 0 - 7.2-9.8 Violated in 1 structures by 0.01 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.31 A increased from 4.05 A): 2 out of 11 assignments used, quality = 0.98: HB VAL 119 + QE PHE 92 OK 88 98 90 100 3.9-5.3 2.1/163=88, 2.1/3977=68...(10) HG2 PRO 58 + QE PHE 92 OK 85 87 98 100 3.8-4.9 169/2.2=84, 2.3/156=72...(18) HG3 GLU 114 - QE PHE 92 far 0 98 0 - 6.3-8.4 QB GLN 107 - QE PHE 92 far 0 83 0 - 7.0-8.4 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 7.4-11.0 HG2 PRO 58 - QE PHE 392 far 0 87 0 - 7.4-11.5 HG3 GLU 67 - QE PHE 392 far 0 71 0 - 7.5-12.6 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 7.7-8.7 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 7.7-9.7 QG GLU 54 - QE PHE 92 far 0 92 0 - 7.9-10.5 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 8.8-9.6 Violated in 1 structures by 0.01 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 0 out of 11 assignments used, quality = 0.00: QB ALA 61 - QE PHE 92 far 9 89 10 - 1.8-4.9 HG LEU 118 - QE PHE 92 far 0 73 0 - 4.3-6.1 HB3 PRO 112 - QE PHE 92 far 0 100 0 - 4.8-5.9 HB2 LEU 93 - QE PHE 92 far 0 83 0 - 4.9-6.5 QB ALA 61 - QE PHE 392 far 0 89 0 - 5.9-7.2 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 5.9-7.6 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 6.0-8.0 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.7-9.4 HB3 GLU 113 - QE PHE 392 far 0 99 0 - 8.5-13.0 HB3 PRO 112 - QE PHE 392 far 0 100 0 - 8.5-11.0 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 8.7-10.2 Violated in 18 structures by 0.53 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 3 out of 10 assignments used, quality = 0.99: HB3 PRO 58 + QE PHE 92 OK 92 92 100 100 1.7-3.2 1.8/156=70, 2.3/110=58...(21) QB GLN 59 + QE PHE 392 OK 65 83 95 83 1.7-7.3 170/2.2=26, 8137/1657=25...(14) HB2 PRO 112 + QE PHE 92 OK 47 99 53 91 4.3-5.7 2266/166=45...(10) QB GLN 59 - QE PHE 92 far 8 83 10 - 3.3-5.9 HG2 PRO 109 - QE PHE 92 far 0 90 0 - 6.2-7.9 QB GLU 114 - QE PHE 92 far 0 73 0 - 6.5-7.9 HB3 PRO 58 - QE PHE 392 far 0 92 0 - 6.5-11.8 HB2 PRO 112 - QE PHE 392 far 0 99 0 - 7.2-10.2 QB GLN 105 - QE PHE 92 far 0 100 0 - 7.9-9.3 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 9.3-10.0 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 3 assignments used, quality = 0.93: QB ALA 95 + QE PHE 92 OK 93 98 100 95 2.6-4.2 3311/167=46, 1716/5.6=35...(12) QB ALA 95 - QE PHE 392 far 0 98 0 - 6.6-8.0 QG ARG 48 - QE PHE 92 far 0 100 0 - 9.3-11.5 Violated in 2 structures by 0.01 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 116 + QE PHE 92 OK 90 90 100 100 1.4-2.7 176/2.2=70, 1657=54...(23) QB ALA 116 - QE PHE 392 far 0 90 0 - 5.3-8.8 QG2 THR 56 - QE PHE 392 far 0 83 0 - 6.2-8.1 QG2 THR 56 - QE PHE 92 far 0 83 0 - 6.4-7.7 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 7.5-10.1 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 1.8-2.7 3973=95, 174/2.2=67...(18) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 7.0-8.1 QG2 VAL 88 - QE PHE 392 far 0 90 0 - 8.0-9.9 QG1 VAL 119 - QE PHE 392 far 0 100 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.99 A increased from 3.36 A): 1 out of 5 assignments used, quality = 0.57: QD2 LEU 93 + QE PHE 92 OK 57 60 100 95 2.9-4.3 3318/165=45, 3290=44...(9) QD1 LEU 65 - QE PHE 92 far 11 92 13 - 4.0-5.0 QD1 LEU 65 - QE PHE 392 far 0 92 0 - 6.0-7.3 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 8.3-9.1 QD1 LEU 87 - QE PHE 392 far 0 60 0 - 9.9-10.9 Violated in 1 structures by 0.01 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 1.7-3.1 148/2.2=66, 3354=64...(19) QD1 LEU 96 - QE PHE 392 far 0 100 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 4.38 A increased from 3.90 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QE PHE 92 OK 100 100 100 100 3.0-4.7 2309=93, 147/2.2=85...(22) QD2 LEU 62 - QE PHE 392 far 5 100 5 - 4.8-6.4 Violated in 1 structures by 0.02 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 1.8-3.4 3349=89, 2.1/165=78...(17) QD2 LEU 96 - QE PHE 392 far 0 100 0 - 7.6-8.8 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 8 assignments used, quality = 1.00: HB2 PRO 58 + HZ PHE 92 OK 100 100 100 100 2.1-3.5 2.3/169=62, 156/2.2=54...(16) HG2 GLU 60 - HZ PHE 392 far 0 89 0 - 5.1-7.5 HG2 GLU 67 - HZ PHE 392 far 0 92 0 - 6.0-12.8 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 6.4-10.7 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 7.1-9.9 HB2 PRO 58 - HZ PHE 392 far 0 100 0 - 7.3-15.2 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 8.1-9.1 QG GLN 105 - HZ PHE 92 far 0 97 0 - 9.1-11.9 Violated in 1 structures by 0.00 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 1 out of 11 assignments used, quality = 0.86: HG2 PRO 58 + HZ PHE 92 OK 86 87 100 99 3.0-3.9 2.3/168=68, 2.3/170=45...(12) HB VAL 119 - HZ PHE 92 far 5 98 5 - 3.5-6.5 HG3 GLU 67 - HZ PHE 392 far 0 71 0 - 7.7-13.9 QG GLU 54 - HZ PHE 92 far 0 92 0 - 7.9-11.8 HB2 GLN 64 - HZ PHE 392 far 0 100 0 - 7.9-10.4 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 8.0-9.7 HG2 PRO 58 - HZ PHE 392 far 0 87 0 - 8.0-14.2 QB GLN 107 - HZ PHE 92 far 0 83 0 - 8.1-10.0 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 9.4-10.8 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 9.6-11.4 HB2 GLN 64 - HZ PHE 92 far 0 100 0 - 9.9-13.0 Violated in 2 structures by 0.01 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 2 out of 9 assignments used, quality = 0.96: HB3 PRO 58 + HZ PHE 92 OK 92 92 100 100 1.6-3.4 1.8/168=72, 2.3/169=62...(17) QB GLN 59 + HZ PHE 392 OK 47 83 90 63 1.2-9.5 159/2.2=18, 8303/8306=13...(10) QB GLN 59 - HZ PHE 92 far 6 83 8 - 3.8-6.3 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 6.5-7.2 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.2-8.9 HB3 PRO 58 - HZ PHE 392 far 0 92 0 - 7.3-14.3 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 8.0-9.7 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 9.6-11.9 QB GLN 105 - HZ PHE 92 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 61 - HZ PHE 92 far 9 89 10 - 3.6-6.0 HG LEU 118 - HZ PHE 92 far 0 73 0 - 5.0-7.0 QB ALA 61 - HZ PHE 392 far 0 89 0 - 6.4-8.6 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 6.8-8.4 HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 6.8-7.7 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 7.0-9.0 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 7.7-9.5 HG LEU 122 - HZ PHE 92 far 0 73 0 - 8.0-10.0 Violated in 18 structures by 0.41 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + HZ PHE 92 OK 100 100 100 100 2.4-3.7 163/2.2=64, 2.1/181=55...(15) QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 8.9-10.0 QG1 VAL 119 - HZ PHE 392 far 0 100 0 - 9.0-13.4 QG2 VAL 88 - HZ PHE 392 far 0 90 0 - 9.1-11.6 Violated in 2 structures by 0.02 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 116 + HZ PHE 92 OK 90 90 100 99 1.7-3.0 2.1/117=77, 162/2.2=67...(14) QG2 THR 56 - HZ PHE 392 far 0 83 0 - 5.8-8.8 QB ALA 116 - HZ PHE 392 far 0 90 0 - 6.5-10.8 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 6.9-8.5 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.48 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.94: QB ALA 115 + HZ PHE 92 OK 94 100 95 99 3.4-5.4 1688/2.2=88, 1687/3.8=66...(5) HG LEU 62 - HZ PHE 92 far 2 92 3 - 4.4-7.5 HG LEU 62 - HZ PHE 392 far 0 92 0 - 5.9-11.6 QB ALA 55 - HZ PHE 392 far 0 71 0 - 9.3-13.2 Violated in 2 structures by 0.06 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.83 A increased from 3.23 A): 3 out of 6 assignments used, quality = 1.00: QB ALA 115 + QE PHE 92 OK 100 100 100 100 2.6-4.3 1688=100, 1687/2.2=73...(12) HG LEU 62 + QE PHE 92 OK 44 92 50 96 2.3-5.2 2.1/166=57, ~147=42...(13) HG LEU 62 + QE PHE 392 OK 22 92 25 95 3.8-9.7 2.1/8216=63, ~8215=46...(11) QB ALA 115 - QE PHE 392 far 0 100 0 - 8.8-11.7 QB ALA 55 - QE PHE 392 far 0 71 0 - 8.9-12.1 QB ALA 55 - QE PHE 92 far 0 71 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.99 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 2.5-4.3 3976=89, 2.1/174=82...(15) HG LEU 65 - HZ PHE 92 far 0 90 0 - 7.8-9.8 QD2 LEU 68 - HZ PHE 392 far 0 71 0 - 8.0-13.6 HG LEU 65 - HZ PHE 392 far 0 90 0 - 8.1-12.3 QG2 VAL 119 - HZ PHE 392 far 0 97 0 - 8.8-13.7 Violated in 3 structures by 0.03 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 3.2-4.4 165/2.2=85, 2.1/183=79...(12) QD1 LEU 96 - HZ PHE 392 far 0 100 0 - 9.9-12.6 Violated in 1 structures by 0.00 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 2.5-3.7 2.1/182=67, 167/2.2=66...(10) QD2 LEU 96 - HZ PHE 392 far 0 93 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.62 A increased from 4.35 A): 1 out of 3 assignments used, quality = 0.80: HD2 ARG 44 + HH2 TRP 72 OK 80 81 100 100 3.8-4.8 1.8/200=87, 185/2.5=79...(7) QD ARG 74 - HH2 TRP 72 far 0 98 0 - 8.8-11.2 HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 9.8-11.7 Violated in 1 structures by 0.01 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.83: HD2 ARG 44 + HZ2 TRP 72 OK 83 83 100 100 3.1-4.3 1.8/186=85, 184/2.5=58...(11) QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 7.4-10.5 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 9.4-11.5 Violated in 2 structures by 0.01 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 44 + HZ2 TRP 72 OK 99 100 100 99 1.8-3.9 1.8/185=65, 200/2.5=56...(12) HB2 CYS 69 - HZ2 TRP 72 far 0 99 0 - 5.4-7.1 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 7.7-8.6 Violated in 1 structures by 0.00 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 69 - HZ2 TRP 72 far 0 68 0 - 4.6-6.5 QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 6.1-7.8 Violated in 20 structures by 1.48 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 40 - HZ2 TRP 72 far 0 73 0 - 7.3-9.1 HG2 GLU 41 - HZ2 TRP 72 far 0 71 0 - 7.7-9.9 HB2 LEU 89 - HZ2 TRP 72 far 0 71 0 - 9.2-11.3 Violated in 20 structures by 3.04 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 4.67 A increased from 3.93 A): 2 out of 8 assignments used, quality = 0.76: HG LEU 87 + HZ2 TRP 72 OK 63 68 93 100 3.6-5.7 2.1/192=77, 203/2.5=59...(11) HG LEU 86 + HZ2 TRP 72 OK 34 76 45 99 5.0-6.2 2.1/193=85, 2.1/194=76...(10) HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 5.7-8.3 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 5.8-8.0 HB2 LEU 86 - HZ2 TRP 72 far 0 87 0 - 6.6-7.7 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 6.7-7.8 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 7.3-8.9 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 8.4-10.4 Violated in 2 structures by 0.01 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - HZ2 TRP 72 far 2 84 3 - 3.7-7.1 HB3 LEU 86 - HZ2 TRP 72 far 0 100 0 - 6.9-7.7 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 8.4-11.1 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 9.6-12.0 Violated in 19 structures by 1.92 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 4.57 A increased from 3.85 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HZ2 TRP 72 OK 100 100 100 100 2.2-4.7 204/2.5=84, 3134/198=68...(15) ?HB3 LEU 73 - HZ2 TRP 72 far 5 100 5 - 3.7-7.1 HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 8.9-12.3 Violated in 4 structures by 0.03 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.94: QD2 LEU 86 + HZ2 TRP 72 OK 94 99 100 95 3.2-3.6 2.1/194=63, 3078=41...(8) ?HB3 LEU 73 - HZ2 TRP 72 far 5 100 5 - 3.7-7.1 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 8.0-9.4 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 8.4-9.5 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.60 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.70: QD1 LEU 86 + HZ2 TRP 72 OK 70 71 100 99 4.2-4.7 2.1/193=83, 3081=67...(7) ?HB3 LEU 73 - HZ2 TRP 72 far 5 92 5 - 3.7-7.1 Violated in 2 structures by 0.02 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 2 out of 3 assignments used, quality = 1.00: HB3 ARG 44 + HZ2 TRP 72 OK 100 100 100 100 2.9-4.4 4.0/186=66, 3.0/199=63...(12) QD1 LEU 73 + HZ2 TRP 72 OK 96 96 100 100 2.8-4.8 2.1/198=90, ~207=53...(21) ?HB3 LEU 73 - HZ2 TRP 72 far 2 41 5 - 3.7-7.1 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 73 + HZ2 TRP 72 OK 98 99 100 100 2.4-3.7 207/2.5=59, 3068/3081=47...(19) Violated in 0 structures by 0.00 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.85 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 2.5-5.0 3.0/186=83, 3.0/185=77...(15) Violated in 1 structures by 0.01 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.94: HD3 ARG 44 + HH2 TRP 72 OK 94 100 95 99 3.0-4.9 186/2.5=76, 1.8/184=67...(10) HB2 CYS 69 - HH2 TRP 72 poor 20 99 20 - 3.9-5.6 HB3 PHE 50 - HH2 TRP 72 far 0 100 0 - 8.6-11.1 HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 8.7-9.4 Violated in 1 structures by 0.04 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QB GLU 90 - HH2 TRP 72 far 0 100 0 - 4.8-6.1 HG3 GLN 71 - HH2 TRP 72 far 0 65 0 - 9.1-12.5 Violated in 20 structures by 1.48 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 - 7.7-9.4 HG3 GLU 85 - HH2 TRP 72 far 0 98 0 - 9.0-9.7 HB2 GLN 64 - HH2 TRP 72 far 0 92 0 - 9.2-12.5 HG2 PRO 40 - HH2 TRP 72 far 0 100 0 - 9.3-11.0 Violated in 20 structures by 2.91 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 2 out of 8 assignments used, quality = 0.76: HG LEU 87 + HH2 TRP 72 OK 68 68 100 100 2.1-4.2 2.1/204=79, 2.1/205=77...(13) HG LEU 86 + HH2 TRP 72 OK 25 76 35 95 4.6-6.6 ~193=42, ~194=38...(10) QB ARG 48 - HH2 TRP 72 far 10 100 10 - 4.5-6.8 HB2 LEU 86 - HH2 TRP 72 far 0 87 0 - 6.3-7.6 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 6.4-7.7 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 7.3-9.8 QE MET 83 - HH2 TRP 72 far 0 98 0 - 7.4-8.3 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.82 A increased from 3.22 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HH2 TRP 72 OK 100 100 100 100 2.2-3.8 2.1/205=68, 215/2.4=63...(11) HG LEU 65 - HH2 TRP 72 far 0 65 0 - 6.4-10.1 Violated in 0 structures by 0.00 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HH2 TRP 72 OK 100 100 100 100 2.3-3.9 2.1/204=73, 2.1/203=47...(16) QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 6.1-6.8 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 6.3-9.4 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 6.7-8.7 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HH2 TRP 72 OK 93 96 98 100 2.9-4.8 2.1/207=77, 3115/205=61...(17) HB3 ARG 44 + HH2 TRP 72 OK 92 100 95 97 3.7-5.0 4.0/200=54, 4.0/184=50...(10) ?HB3 LEU 73 - HH2 TRP 72 far 1 41 3 - 5.0-7.3 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 9.0-10.5 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 1 assignment used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 3.2-4.3 198/2.5=76, 3134/204=65...(18) Violated in 1 structures by 0.00 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 68 - HE3 TRP 72 far 9 90 10 - 3.0-6.0 ?HB3 LEU 73 - HE3 TRP 72 far 7 100 8 - 4.5-5.6 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 7.2-9.2 Violated in 18 structures by 0.59 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.82: QD1 LEU 87 + HE3 TRP 72 OK 75 76 100 99 2.8-4.1 216/2.5=69, 2.1/8228=49...(11) HG LEU 73 + HE3 TRP 72 OK 30 60 53 94 3.7-6.3 2.1/211=45, 2.1/1925=40...(12) ?HB3 LEU 73 - HE3 TRP 72 far 7 96 8 - 4.5-5.6 QD1 LEU 84 - HE3 TRP 72 far 0 76 0 - 5.4-6.3 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + HE3 TRP 72 OK 88 99 90 99 2.5-5.7 1925=53, 2.1/211=47...(14) HB3 ARG 44 + HE3 TRP 72 OK 78 99 100 79 3.3-4.4 217/2.5=28, 1825/125=24...(7) ?HB3 LEU 73 - HE3 TRP 72 far 3 40 8 - 4.5-5.6 QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.6-10.5 Violated in 1 structures by 0.01 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 5.33 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 3.6-5.2 218/2.5=77, 207/4.3=69...(13) Violated in 0 structures by 0.00 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HB2 TRP 72 - HZ3 TRP 72 far 0 100 0 - 5.7-6.0 Violated in 20 structures by 1.92 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.83: HA CYS 69 + HZ3 TRP 72 OK 83 90 100 92 2.3-3.6 123/2.5=73, 2637/214=35...(7) Violated in 0 structures by 0.00 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.88 A increased from 4.11 A): 1 out of 2 assignments used, quality = 0.99: HB3 TRP 72 + HZ3 TRP 72 OK 99 100 100 99 4.8-4.9 124/2.5=89, ~122=67...(8) QB PRO 40 - HZ3 TRP 72 far 0 57 0 - 7.6-8.3 Violated in 1 structures by 0.00 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HZ3 TRP 72 OK 100 100 100 100 2.4-3.9 2.1/216=67, 204/2.4=67...(13) HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 5.6-8.2 Violated in 1 structures by 0.00 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.75: QD1 LEU 87 + HZ3 TRP 72 OK 75 76 100 99 1.8-2.9 2.1/215=74, 209/2.5=46...(11) HG LEU 73 - HZ3 TRP 72 poor 15 60 25 - 4.3-6.7 QD1 LEU 84 - HZ3 TRP 72 far 0 76 0 - 5.6-6.3 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 6.4-7.2 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HZ3 TRP 72 OK 95 100 95 100 2.7-5.3 3110/215=61, 2.1/218=58...(16) HB3 ARG 44 + HZ3 TRP 72 OK 73 97 98 76 3.7-4.9 210/2.5=34, 206/2.4=33...(6) QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 8.6-9.3 Violated in 1 structures by 0.00 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 5.07 A increased from 4.27 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 3.7-5.0 207/2.4=84, 3134/215=81...(16) Violated in 0 structures by 0.00 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 2.9-3.2 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): 1 out of 3 assignments used, quality = 0.76: QB PRO 40 + HD1 TRP 72 OK 76 89 100 85 1.8-2.2 2.2/51=50, 2.2/222=39...(7) HB3 TRP 72 - HD1 TRP 72 far 2 97 3 - 3.8-3.9 HA ARG 44 - HD1 TRP 72 far 0 83 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 40 - HD1 TRP 72 far 2 76 3 - 3.4-4.7 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 5.2-7.7 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 8.5-12.1 Violated in 20 structures by 0.97 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.36 A increased from 4.10 A): 1 out of 3 assignments used, quality = 0.97: HG3 PRO 40 + HD1 TRP 72 OK 97 99 100 98 3.4-4.2 2.2/220=93, 3.8/51=59, ~251=20 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 9.0-10.0 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - HD1 TRP 72 far 1 45 3 - 3.6-6.1 QB ALA 43 - HD1 TRP 72 far 0 95 0 - 3.8-4.3 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 7.3-10.3 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 8.4-10.9 Violated in 20 structures by 0.79 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - HD1 TRP 72 far 2 100 3 - 3.6-6.1 QD2 LEU 86 - HD1 TRP 72 far 0 93 0 - 6.5-7.4 QG2 VAL 77 - HD1 TRP 72 far 0 87 0 - 6.6-7.9 QG1 VAL 77 - HD1 TRP 72 far 0 100 0 - 8.0-9.8 Violated in 19 structures by 1.15 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HD1 TRP 72 far 2 91 3 - 3.6-6.1 QD1 LEU 86 - HD1 TRP 72 far 0 97 0 - 6.8-7.7 Violated in 19 structures by 1.52 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.40 A increased from 4.14 A): 2 out of 3 assignments used, quality = 0.98: HB3 ARG 44 + HD1 TRP 72 OK 95 97 100 98 3.9-4.4 4.1/54=47, ~256=40...(14) QD1 LEU 73 + HD1 TRP 72 OK 50 73 70 96 3.2-6.1 2.1/227=53, ~262=38...(13) ?HB3 LEU 73 - HD1 TRP 72 far 3 43 8 - 3.6-6.1 Violated in 0 structures by 0.00 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 5.31 A increased from 4.25 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HD1 TRP 72 OK 99 99 100 100 3.9-5.3 262/2.6=78, 198/5.0=63...(11) Violated in 6 structures by 0.02 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 2.1-3.9 2728/3485=55...(16) HD3 PRO 97 - QE TYR 352 far 0 96 0 - 7.3-10.1 HB2 PHE 50 - QE TYR 352 far 0 97 0 - 7.3-13.5 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.0-10.5 QD ARG 124 - QE TYR 352 far 0 65 0 - 9.3-17.5 QD ARG 103 - QE TYR 52 far 0 100 0 - 9.8-11.2 Violated in 1 structures by 0.01 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 4.0=100 QB TYR 52 - QE TYR 352 far 5 100 5 - 3.8-6.5 HB2 ASP 120 - QE TYR 52 far 0 71 0 - 6.4-8.2 HB2 ASP 120 - QE TYR 352 far 0 71 0 - 6.9-11.9 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 4.53 A increased from 3.81 A): 1 out of 6 assignments used, quality = 0.95: HB2 PRO 58 + QE TYR 52 OK 95 95 100 100 2.2-4.7 2.3/46=90, 3.0/48=82...(16) HG2 GLU 60 - QE TYR 352 far 13 100 13 - 2.9-8.8 HG2 GLU 60 - QE TYR 52 far 10 100 10 - 1.7-8.1 HB2 PRO 58 - QE TYR 352 far 0 95 0 - 7.0-9.9 QG GLN 105 - QE TYR 52 far 0 99 0 - 9.5-11.6 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 9.6-11.5 Violated in 1 structures by 0.01 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.81 A increased from 3.21 A): 3 out of 10 assignments used, quality = 0.99: QG GLU 54 + QE TYR 52 OK 90 93 98 99 3.6-4.2 2190=72, 3.4/2183=50...(11) HG2 PRO 58 + QE TYR 52 OK 79 89 90 99 3.0-5.7 2.3/48=74, 2.3/230=51...(14) HB VAL 119 + QE TYR 52 OK 45 99 53 87 3.3-6.5 2.1/238=66, 2.1/3975=38...(5) HG2 PRO 97 - QE TYR 52 far 5 99 5 - 4.0-5.7 QG GLU 54 - QE TYR 352 far 0 93 0 - 5.8-11.0 HG2 PRO 58 - QE TYR 352 far 0 89 0 - 5.9-10.0 HB2 GLN 64 - QE TYR 352 far 0 100 0 - 7.7-13.2 HB VAL 119 - QE TYR 352 far 0 99 0 - 7.8-12.2 HG2 PRO 97 - QE TYR 352 far 0 99 0 - 8.4-12.5 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 8.7-11.7 Violated in 2 structures by 0.03 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 4.23 A increased from 3.38 A): 2 out of 10 assignments used, quality = 0.84: HB3 PRO 58 + QE TYR 52 OK 60 63 95 100 2.1-5.3 2.3/46=84, 3.0/48=75...(16) QB GLU 54 + QE TYR 52 OK 60 60 100 99 3.6-4.4 2.1/2190=74, 2.5/2183=74...(8) QB GLU 54 - QE TYR 352 far 3 60 5 - 4.8-10.6 HB3 PRO 97 - QE TYR 52 far 0 96 0 - 5.0-6.8 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 5.4-8.4 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 6.1-9.4 QB GLU 99 - QE TYR 52 far 0 100 0 - 6.1-8.0 HB3 PRO 58 - QE TYR 352 far 0 63 0 - 6.9-9.6 HB3 PRO 97 - QE TYR 352 far 0 96 0 - 8.6-12.3 QB GLU 99 - QE TYR 352 far 0 100 0 - 10.0-13.5 Violated in 1 structures by 0.00 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 61 - QE TYR 52 far 0 96 0 - 4.0-6.1 QB ALA 61 - QE TYR 352 far 0 96 0 - 4.5-8.5 HG LEU 122 - QE TYR 52 far 0 60 0 - 7.5-10.6 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 8.5-10.1 HB3 ARG 103 - QE TYR 52 far 0 97 0 - 8.8-10.7 HG LEU 118 - QE TYR 52 far 0 60 0 - 8.8-10.4 Violated in 20 structures by 2.49 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 95 + QE TYR 52 OK 94 98 98 99 2.8-4.8 246/2.2=80, 1713/4.0=55...(10) HG12 ILE 100 + QE TYR 52 OK 58 68 88 97 3.3-5.2 2.1/3485=72, ~3486=46...(11) QB ALA 95 - QE TYR 352 far 2 98 3 - 4.8-7.1 HG12 ILE 100 - QE TYR 352 far 0 68 0 - 7.0-12.0 QG ARG 66 - QE TYR 352 far 0 96 0 - 9.9-15.0 Violated in 1 structures by 0.01 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 - QE TYR 52 far 15 100 15 - 4.8-6.4 QB ALA 55 - QE TYR 352 far 0 100 0 - 5.1-8.1 QB ALA 115 - QE TYR 52 far 0 73 0 - 7.0-8.5 QB ALA 102 - QE TYR 52 far 0 89 0 - 8.4-9.9 Violated in 20 structures by 0.45 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.95: QG2 THR 56 + QE TYR 52 OK 93 100 100 93 1.5-4.5 248/2.2=63, 2078/2087=36...(11) QG2 THR 56 + QE TYR 352 OK 20 100 25 81 2.5-5.3 3.2/47=65, 1769=30...(5) Violated in 1 structures by 0.01 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 3 out of 15 assignments used, quality = 0.93: QD1 ILE 100 + QE TYR 52 OK 66 97 70 97 1.7-4.3 3485=51, 3486/2.2=44...(11) QG2 ILE 100 + QE TYR 52 OK 56 98 63 91 3.2-4.3 3465/240=42, 3.2/3485=38...(8) HB3 LEU 96 + QE TYR 52 OK 55 60 100 92 2.2-3.8 3.2/240=47, 3.2/239=34...(9) QQG VAL 104 - QE TYR 52 far 0 85 0 - 5.3-6.4 QD1 ILE 100 - QE TYR 352 far 0 97 0 - 5.6-8.4 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 6.0-10.0 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 6.1-8.5 QG2 ILE 100 - QE TYR 352 far 0 98 0 - 6.5-9.6 HB3 LEU 96 - QE TYR 352 far 0 60 0 - 7.4-10.6 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 8.6-10.3 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 8.7-12.6 QQG VAL 104 - QE TYR 352 far 0 85 0 - 9.0-10.8 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 9.1-10.3 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 9.7-13.1 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.93 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 2.8-4.0 8189=85, 1753/240=56...(12) QG2 VAL 119 - QE TYR 352 far 0 98 0 - 5.5-8.6 HG LEU 65 - QE TYR 52 far 0 100 0 - 8.4-11.1 QD2 LEU 68 - QE TYR 352 far 0 99 0 - 9.1-15.5 HG LEU 65 - QE TYR 352 far 0 100 0 - 9.9-14.1 Violated in 2 structures by 0.01 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 3.4-4.6 2.1/240=92, 251/2.2=78...(14) QD1 LEU 96 - QE TYR 352 far 0 100 0 - 7.9-9.4 Violated in 1 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 1.3-2.4 252/2.2=68, 3346=62...(23) QD2 LEU 96 - QE TYR 352 far 0 100 0 - 5.6-7.2 Violated in 0 structures by 0.00 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 0 out of 5 assignments used, quality = 0.00: HD3 PRO 97 - QD TYR 52 far 10 99 10 - 1.8-4.9 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 7.2-8.4 HD3 PRO 97 - QD TYR 352 far 0 99 0 - 7.9-9.1 QD ARG 124 - QD TYR 352 far 0 81 0 - 8.5-16.6 HB2 PHE 50 - QD TYR 352 far 0 89 0 - 9.3-14.4 Violated in 18 structures by 0.86 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 2.3=100 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 5.0-10.8 QB TYR 52 - QD TYR 352 far 0 100 0 - 5.4-7.5 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 8.2-9.9 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 52 far 0 76 0 - 4.1-7.7 QG GLU 54 - QD TYR 52 far 0 83 0 - 4.4-5.3 HG2 PRO 97 - QD TYR 52 far 0 100 0 - 4.7-6.7 HB VAL 119 - QD TYR 52 far 0 93 0 - 5.0-7.4 HG2 PRO 58 - QD TYR 352 far 0 76 0 - 5.2-8.8 QG GLU 54 - QD TYR 352 far 0 83 0 - 7.0-9.6 HB VAL 119 - QD TYR 352 far 0 93 0 - 7.1-11.6 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 7.2-9.6 QG GLU 125 - QD TYR 352 far 0 83 0 - 8.7-15.7 HG2 PRO 97 - QD TYR 352 far 0 100 0 - 9.2-11.2 HB2 GLN 64 - QD TYR 352 far 0 100 0 - 9.2-14.0 Violated in 20 structures by 0.66 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 61 - QD TYR 52 far 5 96 5 - 3.0-4.5 QB ALA 61 - QD TYR 352 far 0 96 0 - 5.5-8.9 HB2 LEU 93 - QD TYR 52 far 0 71 0 - 8.2-9.6 HG LEU 122 - QD TYR 52 far 0 60 0 - 9.3-12.4 HG LEU 122 - QD TYR 352 far 0 60 0 - 9.5-14.1 HG LEU 118 - QD TYR 52 far 0 60 0 - 9.6-11.8 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 9.9-11.5 Violated in 20 structures by 1.23 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 4.01 A increased from 3.56 A): 1 out of 12 assignments used, quality = 0.80: HB3 PRO 58 + QD TYR 52 OK 80 89 90 100 2.2-6.7 2.3/42=71, ~46=46...(15) QB GLN 59 - QD TYR 352 lone 11 87 90 14 3.8-6.6 2153/2161=5, 2153/2161=5 HG3 PRO 97 - QD TYR 52 far 5 99 5 - 3.6-6.2 QB GLN 59 - QD TYR 52 far 0 87 0 - 5.7-7.0 HB3 PRO 58 - QD TYR 352 far 0 89 0 - 6.8-9.2 HG3 PRO 97 - QD TYR 352 far 0 99 0 - 8.3-10.3 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 8.9-12.6 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 9.1-10.3 QB GLU 67 - QD TYR 352 far 0 57 0 - 9.8-14.7 QB GLU 67 - QD TYR 52 far 0 57 0 - 9.8-12.7 QB GLN 105 - QD TYR 52 far 0 100 0 - 9.9-11.4 QG PRO 126 - QD TYR 352 far 0 73 0 - 10.0-18.0 Violated in 3 structures by 0.26 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 95 + QD TYR 52 OK 99 100 100 99 1.7-3.2 1713/2.3=68, 1723/60=50...(11) QB ALA 95 - QD TYR 352 far 0 100 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 5.49 A increased from 4.39 A): 1 out of 4 assignments used, quality = 0.85: QB ALA 55 + QD TYR 52 OK 85 90 95 99 4.8-6.1 3.6/63=81, 2077/2088=74...(4) QB ALA 55 - QD TYR 352 far 0 90 0 - 6.1-7.7 QB ALA 102 - QD TYR 52 far 0 100 0 - 9.2-10.0 HB3 LEU 118 - QD TYR 52 far 0 89 0 - 9.6-12.1 Violated in 2 structures by 0.08 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.98: QG2 THR 56 + QD TYR 52 OK 98 100 100 98 1.6-2.7 236/2.2=64, 818/63=55...(12) QG2 THR 56 - QD TYR 352 far 10 100 10 - 2.2-6.6 HB3 LEU 62 - QD TYR 52 far 0 68 0 - 7.3-10.1 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 8.5-11.1 HB3 LEU 62 - QD TYR 352 far 0 68 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 4.36 A increased from 3.49 A): 2 out of 12 assignments used, quality = 0.85: HB3 LEU 96 + QD TYR 52 OK 78 78 100 100 2.7-4.4 3.2/252=74, 3.2/251=61...(13) QD1 ILE 100 + QD TYR 52 OK 32 87 38 100 2.8-6.1 3486=85, 3485/2.2=65...(10) QG2 ILE 100 - QD TYR 52 far 7 100 8 - 3.7-6.1 QD1 ILE 100 - QD TYR 352 far 0 87 0 - 5.6-7.1 QQG VAL 104 - QD TYR 52 far 0 68 0 - 5.8-7.1 QG2 ILE 100 - QD TYR 352 far 0 100 0 - 6.3-8.5 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 7.3-9.2 HB3 LEU 96 - QD TYR 352 far 0 78 0 - 7.6-9.6 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 8.5-9.5 QQG VAL 104 - QD TYR 352 far 0 68 0 - 8.6-10.1 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 9.0-12.8 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 9.7-11.5 Violated in 0 structures by 0.00 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 2 98 3 - 4.3-5.4 QG2 VAL 119 - QD TYR 352 far 0 98 0 - 4.6-8.2 HG LEU 65 - QD TYR 52 far 0 100 0 - 8.1-9.3 QD2 LEU 68 - QD TYR 52 far 0 99 0 - 9.7-12.3 Violated in 20 structures by 0.83 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + QD TYR 52 OK 95 100 95 100 3.4-5.4 2.1/252=89, 239/2.2=67...(11) QD1 LEU 96 - QD TYR 352 far 0 100 0 - 7.6-8.8 Violated in 2 structures by 0.07 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.55 A increased from 3.35 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD TYR 52 OK 99 100 100 99 1.5-3.6 240/2.2=64, 2.1/251=49...(15) QD2 LEU 96 - QD TYR 352 far 0 100 0 - 5.4-6.6 Violated in 3 structures by 0.01 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 120 - HE1 HIS 351 far 0 60 0 - 8.3-14.3 Violated in 20 structures by 4.75 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 6 assignments used, quality = 0.00: HD2 PRO 97 - HE1 HIS 51 far 5 97 5 - 4.4-8.1 HD3 PRO 98 - HE1 HIS 51 far 3 63 5 - 5.3-8.8 HA GLU 54 - HE1 HIS 51 far 0 73 0 - 7.1-8.5 HD2 PRO 126 - HE1 HIS 351 far 0 92 0 - 7.6-20.1 HA3 GLY 94 - HE1 HIS 51 far 0 85 0 - 8.9-10.6 HA GLU 54 - HE1 HIS 351 far 0 73 0 - 9.0-12.4 Violated in 19 structures by 1.03 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 - 9.9-13.0 Violated in 20 structures by 6.88 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.84 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.60: HB3 HIS 51 + HE1 HIS 51 OK 60 81 100 75 4.8-4.9 5.3=75 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 9.9-11.9 Violated in 1 structures by 0.00 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 4.11 A increased from 3.86 A): 1 out of 3 assignments used, quality = 0.87: QG GLU 53 + HE1 HIS 51 OK 87 90 100 96 2.5-4.4 2092=54, 2.5/259=54...(5) QG GLU 53 - HE1 HIS 351 far 0 90 0 - 6.1-14.9 HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 7.1-10.9 Violated in 2 structures by 0.02 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.74 A increased from 4.21 A): 1 out of 9 assignments used, quality = 0.77: HB2 GLU 53 + HE1 HIS 51 OK 77 78 100 99 2.9-4.6 2.5/258=82, 1.8/260=72...(4) QB GLU 54 - HE1 HIS 51 far 0 78 0 - 7.0-8.1 QB ARG 123 - HE1 HIS 351 far 0 78 0 - 7.2-12.3 HB2 GLU 53 - HE1 HIS 351 far 0 78 0 - 7.9-17.4 HB3 PRO 98 - HE1 HIS 51 far 0 99 0 - 8.3-11.3 HB3 GLU 60 - HE1 HIS 51 far 0 98 0 - 8.6-10.0 QB GLU 54 - HE1 HIS 351 far 0 78 0 - 8.7-11.6 HB3 GLU 60 - HE1 HIS 351 far 0 98 0 - 9.2-16.8 HB3 PRO 126 - HE1 HIS 351 far 0 93 0 - 9.8-22.4 Violated in 0 structures by 0.00 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 5.02 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.93: HB3 GLU 53 + HE1 HIS 51 OK 93 99 95 100 2.7-5.8 2.5/258=88, 1.8/259=86...(4) HB3 GLU 53 - HE1 HIS 351 far 0 99 0 - 6.4-17.4 HB3 ARG 124 - HE1 HIS 351 far 0 90 0 - 9.1-18.5 Violated in 1 structures by 0.04 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.69 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.5 4.5=100 HB2 PHE 47 - QE PHE 50 far 0 93 0 - 6.3-8.6 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 = 0.86: QB TYR 52 + QE PHE 50 OK 86 87 100 99 1.9-3.0 2.3/60=75, 2.5/2071=64...(9) QB TYR 52 - QE PHE 350 far 0 87 0 - 7.1-10.6 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 2 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.5 4.5=100 HB2 CYS 69 - QE PHE 50 far 0 89 0 - 7.7-10.9 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 10 assignments used, quality = 0.97: HB2 GLN 64 + QE PHE 50 OK 97 99 100 98 3.1-4.3 275/2.2=76, ~276=57...(5) HG2 PRO 58 - QE PHE 350 far 0 60 0 - 6.0-7.1 QG GLU 125 - QE PHE 350 far 0 93 0 - 6.5-16.2 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 7.1-10.0 HB VAL 119 - QE PHE 350 far 0 83 0 - 7.3-10.7 QG GLU 54 - QE PHE 350 far 0 68 0 - 7.5-13.2 QG GLU 54 - QE PHE 50 far 0 68 0 - 8.6-9.8 HB VAL 119 - QE PHE 50 far 0 83 0 - 8.7-10.9 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 9.5-11.2 HB2 LEU 89 - QE PHE 50 far 0 73 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 4.27 A increased from 3.80 A): 2 out of 10 assignments used, quality = 0.98: HB3 GLN 64 + QE PHE 50 OK 96 98 100 98 3.1-4.3 1.8/264=75, 276/2.2=70...(5) HB2 GLU 60 + QE PHE 50 OK 57 73 95 82 2.2-6.3 1607/266=65, 3.0/8131=41 HB2 GLU 60 - QE PHE 350 far 4 73 5 - 2.4-11.7 QG GLU 53 - QE PHE 50 far 0 100 0 - 5.4-6.6 HB2 LEU 68 - QE PHE 50 far 0 95 0 - 5.8-9.3 QG GLU 53 - QE PHE 350 far 0 100 0 - 6.7-13.0 QB GLU 67 - QE PHE 50 far 0 63 0 - 7.2-8.1 HB2 LEU 118 - QE PHE 350 far 0 60 0 - 8.9-14.2 QG GLU 90 - QE PHE 50 far 0 97 0 - 9.2-12.3 QB GLU 67 - QE PHE 350 far 0 63 0 - 9.9-16.4 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 9 assignments used, quality = 0.94: QB ALA 61 + QE PHE 50 OK 94 96 100 98 1.4-2.6 2.1/71=57, 1667=56...(13) QB ALA 61 - QE PHE 350 far 0 96 0 - 6.3-10.6 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 7.2-9.7 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 7.2-10.3 QB ARG 46 - QE PHE 50 far 0 85 0 - 7.6-9.1 HG LEU 118 - QE PHE 350 far 0 60 0 - 8.3-12.7 HB3 GLU 113 - QE PHE 350 far 0 95 0 - 8.4-12.1 HG LEU 122 - QE PHE 350 far 0 60 0 - 8.7-12.4 HB2 ARG 124 - QE PHE 350 far 0 99 0 - 9.5-15.2 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 5 assignments used, quality = 1.00: QB ALA 95 + QE PHE 50 OK 100 100 100 100 1.6-3.1 1723=89, 278/2.2=78...(11) QG ARG 48 - QE PHE 50 far 0 100 0 - 6.1-9.6 QB ALA 95 - QE PHE 350 far 0 100 0 - 7.3-9.3 QG ARG 66 - QE PHE 50 far 0 71 0 - 7.9-10.1 QB ALA 43 - QE PHE 50 far 0 99 0 - 9.7-11.0 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 - 6.3-12.2 QB ALA 55 - QE PHE 50 far 0 98 0 - 8.2-9.3 HB3 LEU 118 - QE PHE 350 far 0 73 0 - 9.3-12.9 Violated in 20 structures by 3.69 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.21: QD1 LEU 68 + QE PHE 50 OK 21 100 23 95 4.4-5.4 279/2.2=86, 2009/4.5=34...(5) Violated in 20 structures by 0.95 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 65 - QE PHE 50 far 15 100 15 - 3.0-6.4 QG2 VAL 119 - QE PHE 350 far 0 98 0 - 5.4-7.2 QD2 LEU 68 - QE PHE 50 far 0 99 0 - 6.3-7.6 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 7.0-8.8 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 8.5-10.9 Violated in 20 structures by 0.65 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 4.74 A increased from 3.99 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 2.0-4.7 284/2.2=84, 2.1/272=83...(9) QD1 LEU 87 - QE PHE 50 far 0 89 0 - 6.3-8.7 QD2 LEU 89 - QE PHE 50 far 0 85 0 - 7.0-10.5 QD1 LEU 65 - QE PHE 350 far 0 100 0 - 8.3-11.1 QD2 LEU 45 - QE PHE 50 far 0 65 0 - 9.9-12.3 Violated in 0 structures by 0.00 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 1.7-4.5 281/2.2=92, 2.1/271=65...(13) QD2 LEU 65 - QE PHE 350 far 0 100 0 - 9.8-12.9 Violated in 3 structures by 0.02 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.7 2.6=100 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 4.6-7.0 QD ARG 46 - QD PHE 50 far 0 68 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.6 2.6=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 7.7-9.7 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 9 assignments used, quality = 0.97: HB2 GLN 64 + QD PHE 50 OK 97 100 100 97 2.2-3.5 1.8/276=81, 264/2.2=64...(5) HG2 PRO 58 - QD PHE 350 far 0 76 0 - 6.3-8.7 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 7.0-9.0 QG GLU 125 - QD PHE 350 far 0 83 0 - 7.3-18.0 QG GLU 54 - QD PHE 350 far 0 83 0 - 7.6-14.7 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 8.5-12.1 HB VAL 119 - QD PHE 350 far 0 93 0 - 9.3-11.5 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.7-10.5 HB VAL 119 - QD PHE 50 far 0 93 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 1 out of 12 assignments used, quality = 0.93: HB3 GLN 64 + QD PHE 50 OK 93 100 100 93 2.1-3.9 1.8/275=70, ~264=41...(6) HB2 GLU 60 - QD PHE 350 far 5 97 5 - 4.2-13.3 HB2 GLU 60 - QD PHE 50 far 2 97 3 - 4.5-8.5 QB GLN 59 - QD PHE 350 far 0 65 0 - 4.7-7.3 HB2 LEU 68 - QD PHE 50 far 0 68 0 - 5.4-7.6 QG GLU 53 - QD PHE 50 far 0 90 0 - 6.6-7.8 QB GLU 67 - QD PHE 50 far 0 92 0 - 7.0-8.3 QB GLN 59 - QD PHE 50 far 0 65 0 - 7.6-9.7 QG GLU 53 - QD PHE 350 far 0 90 0 - 8.3-14.1 QG GLU 90 - QD PHE 50 far 0 100 0 - 9.8-11.0 QB GLN 71 - QD PHE 50 far 0 100 0 - 9.8-11.4 QB GLU 114 - QD PHE 350 far 0 76 0 - 10.0-13.2 Violated in 7 structures by 0.04 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.93: QB ALA 61 + QD PHE 50 OK 93 96 98 100 1.6-3.8 266/2.2=76, 1666=75...(12) QB ARG 46 - QD PHE 50 far 0 85 0 - 6.0-7.3 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 7.0-8.8 QB ALA 61 - QD PHE 350 far 0 96 0 - 7.7-11.8 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 8.4-9.2 HB3 GLU 113 - QD PHE 350 far 0 95 0 - 8.8-12.3 HB2 ARG 124 - QD PHE 350 far 0 99 0 - 9.4-16.4 HG LEU 118 - QD PHE 350 far 0 60 0 - 10.0-12.8 Violated in 1 structures by 0.01 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.39 A increased from 3.01 A): 1 out of 6 assignments used, quality = 0.95: QB ALA 95 + QD PHE 50 OK 95 97 100 98 2.6-3.3 1722=61, 267/2.2=53...(12) QG ARG 48 - QD PHE 50 far 0 100 0 - 5.3-7.7 QG ARG 46 - QD PHE 50 far 0 71 0 - 7.1-8.3 QB ALA 43 - QD PHE 50 far 0 95 0 - 8.5-9.6 QB ALA 95 - QD PHE 350 far 0 97 0 - 9.1-10.8 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.42: QD1 LEU 68 + QD PHE 50 OK 42 100 48 88 3.3-4.2 2510=45, 269/2.2=44...(7) Violated in 20 structures by 0.58 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + QD PHE 50 OK 99 100 100 100 1.8-3.2 2403=65, 2370/2.6=47...(15) HG2 ARG 44 - QD PHE 50 far 0 100 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 65 - QD PHE 50 far 15 100 15 - 3.8-5.1 QD2 LEU 68 - QD PHE 50 far 0 99 0 - 5.1-6.5 QG2 VAL 119 - QD PHE 350 far 0 98 0 - 7.1-7.9 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 8.2-9.9 QD2 LEU 87 - QD PHE 50 far 0 68 0 - 8.8-9.9 Violated in 20 structures by 0.83 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 4.23 A increased from 3.56 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 3.2-4.4 2.1/281=91, 2396=72...(14) QD1 LEU 87 - QD PHE 50 far 0 89 0 - 6.4-7.6 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.2-10.5 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 8.6-9.7 QD1 LEU 65 - QD PHE 350 far 0 100 0 - 9.6-12.2 Violated in 2 structures by 0.01 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 5.50 A increased from 4.80 A): 1 out of 4 assignments used, quality = 0.95: HA CYS 69 + HZ PHE 47 OK 95 98 98 99 5.3-5.9 ~91=59, ~311=57, ~312=53...(10) HB2 PHE 92 - HZ PHE 47 far 0 100 0 - 6.5-7.2 HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 7.0-11.3 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 9.3-10.8 Violated in 15 structures by 0.21 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 - HZ PHE 47 far 0 100 0 - 7.3-8.7 Violated in 20 structures by 3.82 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.99: HB3 LEU 87 + HZ PHE 47 OK 95 98 100 97 1.7-2.6 1.8/290=62, 3.2/292=46...(9) QB GLN 91 + HZ PHE 47 OK 88 93 100 94 1.6-2.2 2.5/295=50, 2.5/87=41...(8) Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.89: HB2 LEU 87 + HZ PHE 47 OK 89 92 100 97 3.5-4.3 3.2/292=57, 3.0/3099=50...(9) HB VAL 88 - HZ PHE 47 far 15 85 18 - 4.5-6.0 Violated in 1 structures by 0.01 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.95 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 3.4-5.0 2405/2.2=95, 2404/3.8=76...(15) HG2 ARG 44 - HZ PHE 47 far 2 100 3 - 5.3-8.2 Violated in 2 structures by 0.00 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.75: QD1 LEU 87 + HZ PHE 47 OK 75 76 100 99 1.6-2.0 2.1/3099=58, 3.2/290=57...(15) QD1 LEU 65 - HZ PHE 47 far 15 98 15 - 4.3-5.5 HG LEU 73 - HZ PHE 47 far 0 60 0 - 6.3-8.6 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 6.5-7.5 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 88 - HZ PHE 47 far 0 76 0 - 4.5-5.6 QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 7.0-9.4 Violated in 20 structures by 1.28 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 4.66 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.92: QG2 VAL 88 + HZ PHE 47 OK 92 92 100 100 3.2-4.5 3.2/88=83, 4.1/321=54...(9) Violated in 0 structures by 0.00 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.58: HG3 GLN 91 + HZ PHE 47 OK 58 63 100 92 2.9-4.3 3.8/87=45, 8294/291=42...(6) HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 6.2-8.2 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 9.1-11.1 Violated in 1 structures by 0.00 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 4.04 A increased from 3.81 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 87 + HZ PHE 47 OK 99 99 100 99 3.2-4.0 3099=74, 2.1/292=71...(11) QB ARG 48 + HZ PHE 47 OK 35 85 55 75 4.1-5.6 1994/2.2=35, ~1988=30...(4) HG LEU 86 - HZ PHE 47 far 0 100 0 - 5.9-7.5 HG LEU 84 - HZ PHE 47 far 0 89 0 - 6.9-10.0 QE MET 83 - HZ PHE 47 far 0 63 0 - 8.7-9.6 HG3 PRO 112 - HZ PHE 47 far 0 83 0 - 8.8-10.3 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 3 assignments used, quality = 0.99: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.4 2.7=100 HB2 PHE 50 - QD PHE 47 far 0 81 0 - 4.6-6.7 QD ARG 46 - QD PHE 47 far 0 68 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.4-2.6 2.7=100 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 6.7-9.5 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 6.8-7.7 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 - 9.1-10.6 HB2 ASP 120 - QD PHE 347 far 0 99 0 - 9.4-12.4 Violated in 20 structures by 5.13 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 - QD PHE 47 far 0 100 0 - 8.6-9.4 Violated in 20 structures by 4.82 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.97 A increased from 3.74 A): 1 out of 7 assignments used, quality = 0.94: HB2 LEU 68 + QD PHE 47 OK 94 99 95 99 2.1-3.9 3.2/306=60, 2519=57...(11) HB3 GLN 64 - QD PHE 47 far 2 63 3 - 4.3-5.8 QB GLN 71 - QD PHE 47 far 0 63 0 - 6.3-7.6 QG GLU 90 - QD PHE 47 far 0 60 0 - 7.4-8.8 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.2-10.7 HG3 MET 83 - QD PHE 47 far 0 85 0 - 9.8-10.6 HG3 PRO 58 - QD PHE 347 far 0 65 0 - 9.8-13.0 Violated in 6 structures by 0.14 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.51 A increased from 4.24 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 65 + QD PHE 47 OK 97 97 100 100 3.2-4.5 315/2.2=84, 3.2/2404=74...(18) HB3 LEU 62 - QD PHE 47 far 0 71 0 - 8.2-9.6 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 8.9-10.2 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 1.9-3.4 2404=88, 2405/2.2=61...(17) HG2 ARG 44 + QD PHE 47 OK 38 100 78 49 3.3-5.0 3.0/1837=25, 319/2.2=16...(6) Violated in 0 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 2 out of 6 assignments used, quality = 0.86: QD1 LEU 87 + QD PHE 47 OK 77 89 100 87 2.9-3.4 292/3.8=47, 318/2.2=31...(9) QD1 LEU 65 + QD PHE 47 OK 40 100 40 100 4.3-5.1 2.1/2404=75, 2397/2.2=67...(16) QD2 LEU 45 - QD PHE 47 far 0 65 0 - 5.0-6.2 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 6.1-7.3 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 4.70 A increased from 3.76 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + QD PHE 47 OK 100 100 100 100 3.2-5.1 2.1/306=93, 2483/2.7=83...(13) HG LEU 65 + QD PHE 47 OK 98 98 100 100 3.1-5.1 2.1/2404=92, 317/2.2=70...(15) 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 2 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 2.0-3.8 3.2/301=51, 2511=47...(14) Violated in 4 structures by 0.03 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 5 assignments used, quality = 0.00: QG ARG 66 - QD PHE 47 far 0 93 0 - 6.1-7.6 QB ALA 63 - QD PHE 47 far 0 63 0 - 7.0-7.6 QB ALA 63 - QD PHE 347 far 0 63 0 - 8.6-13.8 QG ARG 74 - QD PHE 47 far 0 98 0 - 8.8-10.0 Violated in 20 structures by 2.31 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.72 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.83: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.5=100 HB3 PHE 92 - QE PHE 47 far 0 100 0 - 5.4-6.1 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 5.9-9.3 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.5-9.0 HE2 LYS 80 - QE PHE 47 far 0 68 0 - 8.9-14.0 HD3 ARG 66 - QE PHE 347 far 0 89 0 - 9.6-16.3 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 2 assignments used, quality = 0.91: HB2 PHE 47 + QE PHE 47 OK 91 93 100 97 4.4-4.4 4.5=94, 674/6.5=29...(5) HB2 PHE 50 - QE PHE 47 far 0 63 0 - 5.5-7.9 Violated in 1 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 - 9.2-11.3 Violated in 20 structures by 5.33 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 4.67 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.93: HB3 CYS 69 + QE PHE 47 OK 93 93 100 100 3.5-5.0 1.8/312=76, 986/91=57...(10) HG2 PRO 112 - QE PHE 47 far 0 93 0 - 6.7-7.5 HG2 GLN 59 - QE PHE 347 far 0 83 0 - 7.7-9.7 Violated in 4 structures by 0.05 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 2 out of 3 assignments used, quality = 0.99: HB2 CYS 69 + QE PHE 47 OK 98 100 100 99 2.2-3.4 1.8/311=59, 2547/2.2=50...(10) HD3 ARG 44 + QE PHE 47 OK 20 98 30 69 3.9-5.4 ~1837=32, 3.0/319=17...(7) HB3 PHE 50 - QE PHE 47 far 0 92 0 - 5.6-6.7 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 5 assignments used, quality = 0.00: QB ALA 61 - QE PHE 47 far 0 87 0 - 5.0-6.9 HB3 PRO 112 - QE PHE 47 far 0 100 0 - 6.2-6.8 QB ARG 46 - QE PHE 47 far 0 95 0 - 6.9-7.5 HB3 GLU 113 - QE PHE 347 far 0 99 0 - 7.5-10.2 HB2 LEU 93 - QE PHE 47 far 0 85 0 - 7.7-9.0 Violated in 20 structures by 1.24 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: QB GLN 91 + QE PHE 47 OK 97 100 100 97 2.1-2.5 3.4/98=42, 3217/2405=34...(11) HB3 LEU 87 + QE PHE 47 OK 96 100 100 96 2.2-3.1 3103/2.2=43, ~290=43...(10) HB3 MET 83 - QE PHE 47 far 0 78 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.6-3.5 3.2/2405=60, 302/2.2=57...(20) HB3 LEU 89 - QE PHE 47 far 0 99 0 - 6.7-8.1 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 7.6-8.6 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 88 + QE PHE 47 OK 97 97 100 100 2.1-3.9 3164=60, 2.1/2762=56...(15) Violated in 1 structures by 0.00 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 4.46 A increased from 3.76 A): 1 out of 4 assignments used, quality = 0.78: HG LEU 65 + QE PHE 47 OK 78 78 100 100 2.0-4.5 2.1/2405=88, 2.1/2397=82...(15) QD2 LEU 68 - QE PHE 47 far 5 95 5 - 4.8-6.8 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 7.1-9.0 Violated in 1 structures by 0.00 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 3.3-4.2 2397=85, 2.1/2405=72...(18) QD1 LEU 87 + QE PHE 47 OK 75 76 100 99 1.8-2.1 292/2.2=64, 304/2.2=43...(24) QD1 LEU 84 - QE PHE 47 far 0 76 0 - 5.5-6.7 HG LEU 73 - QE PHE 47 far 0 60 0 - 5.9-8.1 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 2.1-3.4 2405=91, 2404/2.2=66...(18) HG2 ARG 44 + QE PHE 47 OK 33 100 63 54 3.0-5.9 ~1837=20, 303/2.2=19...(5) Violated in 0 structures by 0.00 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.90: H HIS 51 + HD2 HIS 51 OK 90 100 100 90 3.3-4.3 782/4.0=60, 796/69=51, 142=48 H THR 56 - HD2 HIS 351 far 0 100 0 - 5.4-16.5 H THR 56 - HD2 HIS 51 far 0 100 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.99: H VAL 88 + HZ PHE 47 OK 99 99 100 100 2.9-4.1 2.9/88=84, 4.7/290=51...(10) Violated in 0 structures by 0.00 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 1.8-3.0 4.7=98, 743/2.7=65...(9) Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 7.1-8.4 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 4 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 36 87 98 42 3.8-4.9 2538/123=16, 318/209=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 - 7.3-8.0 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 3 assignments used, quality = 0.00: HG3 PRO 58 - QD1 ILE 100 far 0 100 0 - 4.5-7.2 HG2 PRO 98 - QD1 ILE 100 far 0 100 0 - 6.2-7.5 HG3 PRO 58 - QD1 ILE 400 far 0 100 0 - 7.9-14.2 Violated in 20 structures by 2.07 A. Peak 8117 from fc12no.peaks (2.28, 0.88, 12.75 ppm; 3.82 A): 3 out of 9 assignments used, quality = 1.00: HG2 PRO 97 + QD1 ILE 100 OK 99 99 100 100 1.7-3.4 2.3/2728=76, 3386/2.1=47...(21) HB VAL 119 + QD1 ILE 100 OK 69 99 95 73 2.8-4.6 3.0/2730=34, ~1610=32...(5) QG GLU 54 + QD1 ILE 100 OK 58 94 68 90 1.7-5.2 3876=65, 2190/3485=36...(8) HG2 PRO 58 - QD1 ILE 100 far 0 90 0 - 4.5-5.8 QG GLU 54 - QD1 ILE 400 far 0 94 0 - 6.7-11.9 QG GLU 125 - QD1 ILE 100 far 0 65 0 - 7.0-10.8 QB GLN 107 - QD1 ILE 100 far 0 78 0 - 7.9-9.3 HG2 PRO 58 - QD1 ILE 400 far 0 90 0 - 8.5-13.3 HB2 GLN 64 - QD1 ILE 400 far 0 99 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.73 A): 3 out of 18 assignments used, quality = 0.91: QB GLU 114 + HA ALA 115 OK 66 72 98 94 3.8-4.2 3859/3.0=45, ~1281=26...(11) QB GLN 59 + HA ALA 416 OK 51 65 90 88 1.5-11.0 8137/2.1=60, ~2206=23...(9) HB2 LEU 118 + HA ALA 115 OK 49 87 58 98 2.3-4.6 3.2/3942=55, 3.0/3888=54...(11) QB GLN 59 - HA ALA 116 far 2 65 3 - 4.1-7.0 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 4.8-7.7 HB2 GLU 60 - HA ALA 416 far 0 96 0 - 5.2-10.3 QB GLU 67 - HA ALA 416 far 0 91 0 - 5.5-9.8 QB GLN 59 - HA ALA 415 far 0 62 0 - 6.0-13.6 QB GLU 67 - HA ALA 415 far 0 88 0 - 6.9-9.1 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.9-7.2 HB3 GLN 64 - HA ALA 416 far 0 100 0 - 7.1-10.2 HB2 GLU 60 - HA ALA 116 far 0 96 0 - 7.2-10.9 QB GLN 59 - HA ALA 115 far 0 62 0 - 7.6-11.2 QG GLU 90 - HA ALA 115 far 0 98 0 - 8.1-9.8 HB2 LEU 68 - HA ALA 416 far 0 67 0 - 8.2-15.1 HB2 GLU 60 - HA ALA 415 far 0 93 0 - 8.6-14.5 QB GLU 85 - HA ALA 115 far 0 90 0 - 9.0-10.6 QG GLU 53 - HA ALA 416 far 0 90 0 - 9.1-13.5 Violated in 2 structures by 0.01 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.77 A): 0 out of 9 assignments used, quality = 0.00: HG2 GLU 67 - HA ALA 416 far 0 67 0 - 5.0-12.0 HG3 GLU 60 - HA ALA 416 far 0 99 0 - 5.4-9.8 HG2 GLN 101 - HA ALA 116 far 0 67 0 - 7.5-11.2 HG2 GLU 67 - HA ALA 415 far 0 65 0 - 7.8-11.9 HG3 GLU 60 - HA ALA 116 far 0 99 0 - 8.0-11.8 HG2 GLN 101 - HA ALA 115 far 0 65 0 - 8.0-11.2 HG3 GLU 60 - HA ALA 415 far 0 97 0 - 8.3-14.4 HB VAL 88 - HA ALA 116 far 0 70 0 - 9.6-10.8 HB VAL 88 - HA ALA 115 far 0 67 0 - 9.9-12.0 Violated in 20 structures by 2.51 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.10 A): 2 out of 11 assignments used, quality = 0.98: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.8-2.9 2.9=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.3-3.5 3.6=100 H GLN 59 - HA ALA 116 far 10 100 10 - 2.9-5.7 H GLN 59 - HA ALA 416 far 0 100 0 - 5.1-14.5 H GLN 59 - HA ALA 115 far 0 98 0 - 7.6-10.4 H LEU 68 - HA ALA 416 far 0 70 0 - 7.6-12.3 H LEU 89 - HA ALA 115 far 0 79 0 - 8.6-10.0 H GLN 101 - HA ALA 116 far 0 98 0 - 8.7-10.4 H LEU 89 - HA ALA 116 far 0 82 0 - 9.6-10.6 H GLN 59 - HA ALA 415 far 0 98 0 - 9.7-17.8 H GLN 101 - HA ALA 115 far 0 95 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.29 A): 3 out of 6 assignments used, quality = 0.99: H LEU 118 + HA ALA 115 OK 97 97 100 100 3.1-3.9 586=93, 3921/3942=61...(9) H GLU 114 + HA ALA 115 OK 51 94 55 97 4.6-5.3 534/3.0=85, 1689/2.1=30...(7) H LEU 118 + HA ALA 116 OK 30 99 33 93 4.1-5.3 574/3.6=79, 8191/1759=34...(4) H GLU 114 - HA ALA 116 far 0 97 0 - 6.1-6.9 HE21 GLN 71 - HA ALA 416 far 0 73 0 - 7.8-15.5 HE21 GLN 71 - HA ALA 415 far 0 70 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 3.20 A increased from 2.70 A): 2 out of 3 assignments used, quality = 0.82: ?HB3 LEU 73 + QE MET 83 OK 73 97 98 77 2.4-3.2 1931/1782=26...(10) HG LEU 73 + QE MET 83 OK 34 95 38 96 1.7-4.5 2.1/1782=60, 2.1/1635=45...(15) QD1 LEU 65 - QE MET 83 far 0 71 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.76: HG3 LYS 80 + QE MET 83 OK 76 100 95 80 3.2-4.3 730/8127=48, 4.1/8126=39...(4) Violated in 19 structures by 0.21 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.47 A): 1 out of 5 assignments used, quality = 0.97: HB2 MET 83 + QE MET 83 OK 97 98 100 99 1.8-2.1 2977=84, 3.0/8130=41...(10) HB VAL 77 - QE MET 83 far 0 83 0 - 4.7-6.0 HG3 GLU 81 - QE MET 83 far 0 98 0 - 6.1-7.9 HG3 GLU 113 - QE MET 383 far 0 95 0 - 8.9-11.2 HG3 GLU 81 - QE MET 383 far 0 98 0 - 9.8-13.1 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 3 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.7-3.2 3.4=100 HB2 CYS 69 - QE MET 83 far 0 90 0 - 5.9-7.4 HD3 ARG 44 - QE MET 83 far 0 98 0 - 7.9-10.0 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 3 assignments used, quality = 0.00: HE3 LYS 80 - QE MET 83 poor 14 63 33 68 2.0-6.4 4.1/8123=44, 731/8127=23...(4) HD3 ARG 66 - QE MET 83 far 0 68 0 - 7.1-10.4 HB3 PHE 47 - QE MET 83 far 0 76 0 - 9.6-10.7 Violated in 18 structures by 1.46 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.26 A increased from 3.07 A): 1 out of 4 assignments used, quality = 0.85: HA LYS 80 + QE MET 83 OK 85 100 98 87 2.5-3.2 730/8123=37, 3.0/1650=25...(9) HA LEU 84 - QE MET 83 far 0 71 0 - 4.3-5.0 HA ARG 66 - QE MET 83 far 0 96 0 - 6.7-7.9 HD3 PRO 112 - QE MET 83 far 0 87 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.87 A increased from 4.10 A): 1 out of 3 assignments used, quality = 0.80: H LEU 73 + QE MET 83 OK 80 81 100 99 4.3-4.6 3.0/2648=69, 4.8/1782=64...(10) H ARG 70 - QE MET 83 far 0 98 0 - 5.5-6.3 H GLU 41 - QE MET 83 far 0 99 0 - 9.2-10.7 Violated in 0 structures by 0.00 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 4.0-4.1 3.0/8124=74, 3.0/1648=69...(11) Violated in 0 structures by 0.00 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.69 A increased from 4.16 A): 1 out of 3 assignments used, quality = 0.61: QE PHE 50 + HA GLU 60 OK 61 76 95 85 4.0-6.3 1667/4.8=58, 2258/5.0=48...(5) QE PHE 50 - HA GLU 360 far 4 76 5 - 3.2-11.4 QE PHE 50 - HA GLU 67 far 0 65 0 - 9.7-10.6 Violated in 4 structures by 0.09 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.28 A increased from 4.03 A): 0 out of 6 assignments used, quality = 0.00: H ASP 120 - HA GLU 360 poor 18 60 90 33 3.4-12.2 1496/1492=18, 4.1/1485=18 H GLU 53 - HA GLU 60 far 0 60 0 - 6.9-8.1 H GLU 53 - HA GLU 360 far 0 60 0 - 7.2-13.7 H ASP 120 - HA GLU 367 far 0 50 0 - 8.9-14.2 H ALA 55 - HA GLU 60 far 0 85 0 - 9.3-10.8 H ALA 55 - HA GLU 360 far 0 85 0 - 9.8-13.9 Violated in 2 structures by 0.23 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.80 A): 3 out of 10 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 97 99 100 98 2.1-4.1 856=81, 1.7/850=76...(12) QD PHE 92 + QB ALA 116 OK 94 96 100 99 2.9-3.9 2.2/162=60, 3.8/176=42...(18) HZ PHE 92 + QB ALA 116 OK 93 93 100 100 1.7-3.0 176=84, 117/2.1=72...(12) HE22 GLN 59 - QB ALA 416 far 0 99 0 - 4.4-13.0 QD PHE 92 - QB ALA 416 far 0 96 0 - 5.2-8.4 H LEU 96 - QB ALA 116 far 0 60 0 - 6.4-7.5 HZ PHE 92 - QB ALA 416 far 0 93 0 - 6.5-10.8 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 7.8-10.8 H LEU 96 - QB ALA 416 far 0 60 0 - 8.3-11.1 H PHE 50 - QB ALA 416 far 0 97 0 - 9.5-11.2 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): 3 out of 8 assignments used, quality = 0.91: H ALA 116 + QB ALA 116 OK 81 81 100 100 2.0-2.3 3.0=100 H GLN 59 + QB ALA 116 OK 32 100 35 91 2.0-4.2 4.3/2138=28, 840=26...(16) H GLN 59 + QB ALA 416 OK 28 100 30 95 3.9-11.2 3.2/8137=59, 840=24...(20) H LEU 68 - QB ALA 416 far 0 63 0 - 4.4-8.7 H LEU 89 - QB ALA 116 far 0 76 0 - 7.4-8.6 H ALA 116 - QB ALA 416 far 0 81 0 - 7.7-12.4 H GLN 101 - QB ALA 116 far 0 96 0 - 9.0-10.7 H LEU 89 - QB ALA 416 far 0 76 0 - 9.4-11.3 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 18 assignments used, quality = 0.73: QB GLN 59 + QB ALA 416 OK 73 98 90 82 1.3-8.3 2.5/1622=26, 2.5/2206=22...(19) QB GLN 59 - QB ALA 116 far 7 98 8 - 1.8-5.1 QB GLU 67 - QB ALA 416 far 5 100 5 - 2.7-7.0 HB2 PRO 112 - QB ALA 116 far 0 81 0 - 3.8-5.2 HB2 GLU 60 - QB ALA 416 far 0 99 0 - 4.3-8.4 HB3 GLN 64 - QB ALA 416 far 0 78 0 - 4.5-7.2 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.4-7.6 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.5-5.8 HB2 PRO 112 - QB ALA 416 far 0 81 0 - 5.6-8.9 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 5.7-9.0 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 7.2-7.9 QB GLN 71 - QB ALA 416 far 0 78 0 - 7.5-12.9 QB GLU 85 - QB ALA 116 far 0 100 0 - 7.6-8.6 HB3 GLN 64 - QB ALA 116 far 0 78 0 - 8.6-11.8 QG GLU 90 - QB ALA 116 far 0 81 0 - 8.8-10.4 QB GLU 85 - QB ALA 416 far 0 100 0 - 8.9-11.2 QB GLU 67 - QB ALA 116 far 0 100 0 - 9.7-11.7 QB GLN 105 - QB ALA 116 far 0 73 0 - 9.9-11.4 Violated in 2 structures by 0.35 A. Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.30 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 67 - QB ALA 416 far 5 93 5 - 2.1-8.7 HG3 GLU 60 - QB ALA 416 far 0 99 0 - 4.2-8.2 HG3 GLU 60 - QB ALA 116 far 0 99 0 - 6.3-10.2 HG2 GLN 101 - QB ALA 116 far 0 93 0 - 8.1-11.1 Violated in 20 structures by 2.36 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.64 A): 1 out of 6 assignments used, quality = 0.56: HB3 LEU 62 + QB ALA 416 OK 56 76 95 77 2.0-9.3 3.2/1619=28, 2297/3.0=21...(11) HB3 LEU 62 - QB ALA 116 far 13 76 18 - 2.7-6.4 HB3 LEU 65 - QB ALA 416 far 0 96 0 - 5.4-8.6 HB3 LEU 89 - QB ALA 116 far 0 100 0 - 6.5-8.6 HB3 LEU 65 - QB ALA 116 far 0 96 0 - 7.3-8.6 HB3 LEU 89 - QB ALA 416 far 0 100 0 - 9.7-12.5 Violated in 1 structures by 0.28 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 0 93 0 - 4.5-5.7 QD1 LEU 96 - QB ALA 416 far 0 93 0 - 7.5-10.5 Violated in 20 structures by 2.33 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; 4.89 A increased from 4.12 A): 1 out of 10 assignments used, quality = 0.86: HB2 LEU 65 + QB ALA 61 OK 86 89 98 100 4.1-5.5 3.2/1598=82, 3.0/1599=77...(7) HB3 GLN 101 - QB ALA 61 far 0 95 0 - 6.6-9.0 HB VAL 104 - QB ALA 61 far 0 100 0 - 7.5-9.9 HB2 GLU 53 - QB ALA 61 far 0 97 0 - 7.8-10.7 HG LEU 118 - QB ALA 61 far 0 60 0 - 8.3-10.2 HG LEU 118 - QB ALA 361 far 0 60 0 - 9.0-13.6 HB2 PRO 109 - QB ALA 61 far 0 65 0 - 9.1-10.3 QB ARG 70 - QB ALA 61 far 0 92 0 - 9.7-11.2 QB ARG 123 - QB ALA 61 far 0 97 0 - 9.7-12.9 QB ARG 123 - QB ALA 361 far 0 97 0 - 9.7-11.6 Violated in 3 structures by 0.03 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 - 7.3-11.0 Violated in 20 structures by 5.92 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.23 A): 1 out of 7 assignments used, quality = 0.98: HG LEU 65 + QB ALA 61 OK 98 99 100 99 2.4-4.1 2.1/1598=81, 2.1/1597=63...(6) QG2 VAL 119 - QB ALA 61 far 0 100 0 - 5.3-6.8 QG2 VAL 119 - QB ALA 361 far 0 100 0 - 5.9-9.1 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 7.1-8.0 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 7.6-9.1 QD2 LEU 68 - QB ALA 361 far 0 90 0 - 9.7-15.2 HG LEU 65 - QB ALA 361 far 0 99 0 - 9.9-13.0 Violated in 0 structures by 0.00 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 - 8.9-11.1 Violated in 20 structures by 6.79 A. Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.1-2.4 3.1=100 H ALA 61 - QB ALA 361 far 0 83 0 - 5.9-8.8 H LEU 118 - QB ALA 361 far 0 73 0 - 7.8-13.0 H LEU 118 - QB ALA 61 far 0 73 0 - 8.4-10.7 H GLU 114 - QB ALA 361 far 0 83 0 - 8.6-12.8 H GLU 114 - QB ALA 61 far 0 83 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 4.38 A increased from 3.89 A): 1 out of 6 assignments used, quality = 0.80: HB THR 56 + QB ALA 55 OK 80 83 100 97 3.6-4.5 3.0/2106=64, 4.0/1707=63...(6) HA ARG 123 - QB ALA 355 lone 1 90 28 5 4.2-14.0 2.5/1709=5 HB THR 56 - QB ALA 355 far 0 83 0 - 5.2-10.6 HA LEU 122 - QB ALA 355 far 0 100 0 - 7.8-18.3 HA ARG 123 - QB ALA 55 far 0 90 0 - 7.9-14.0 HA ALA 61 - QB ALA 355 far 0 99 0 - 9.4-14.2 Violated in 1 structures by 0.00 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.84 A increased from 4.55 A): 1 out of 4 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=69...(7) H GLY 57 - QB ALA 355 far 0 90 0 - 6.8-8.3 HE21 GLN 101 - QB ALA 355 far 0 81 0 - 9.5-12.2 HE21 GLN 59 - QB ALA 55 far 0 87 0 - 9.8-12.5 Violated in 1 structures by 0.01 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 0 assignments used, quality = 0.00: Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 120 - HA GLU 113 far 0 86 0 - 8.2-11.2 QD ARG 48 - HA ARG 66 far 0 42 0 - 9.4-12.1 Violated in 20 structures by 4.14 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.82 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - HA GLU 113 far 0 100 0 - 8.2-9.6 Violated in 20 structures by 2.83 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.41 A increased from 4.15 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 62 + HA GLU 113 OK 98 99 100 99 3.0-4.7 2.1/3837=64, 2316/3.0=44...(19) QD2 LEU 62 + HA GLU 413 OK 85 99 93 93 3.1-6.1 1618/1623=24, 3.2/769=23...(19) QD1 LEU 73 - HA ARG 66 poor 19 51 38 - 4.4-5.8 QD2 LEU 62 - HA ARG 66 poor 16 55 30 - 4.0-6.0 QD2 LEU 62 - HA ARG 366 far 0 55 0 - 5.5-9.6 QD1 LEU 73 - HA GLU 413 far 0 96 0 - 8.9-11.2 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 8 assignments used, quality = 0.44: H CYS 69 + HA ARG 66 OK 44 47 100 95 3.8-4.3 8235/8234=75...(5) H LEU 65 - HA ARG 66 far 0 33 0 - 5.1-5.3 H LEU 65 - HA GLU 413 far 0 70 0 - 5.6-7.8 H CYS 69 - HA GLU 413 far 0 91 0 - 6.8-10.2 H GLU 60 - HA GLU 413 far 0 70 0 - 6.9-11.8 H GLU 60 - HA GLU 113 far 0 70 0 - 7.6-11.5 H GLU 60 - HA ARG 366 far 0 33 0 - 9.0-15.5 H LEU 65 - HA GLU 113 far 0 70 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.88: HG3 GLU 76 + QG2 VAL 77 OK 88 89 100 99 3.3-4.0 ~2779=59, 2.5/1731=58...(9) HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 6.2-7.7 HG3 GLU 85 - QG2 VAL 77 far 0 99 0 - 9.9-11.3 Violated in 1 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 1.9-2.0 3.9=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): 3 out of 6 assignments used, quality = 0.97: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.2 3.0=100 HE21 GLN 101 + QB ALA 95 OK 49 81 75 81 3.3-5.7 1.7/1720=30, 452/3.7=26...(8) HE21 GLN 59 + QB ALA 395 OK 25 87 90 31 3.1-9.0 847/2059=21, 3241/3232=7 H GLY 57 - QB ALA 95 far 0 90 0 - 5.2-7.0 H GLY 57 - QB ALA 395 far 0 90 0 - 6.3-7.4 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 6.4-9.6 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 10 assignments used, quality = 0.99: HA TYR 52 + QB ALA 95 OK 97 100 98 100 3.4-5.0 2.5/1713=82, 2.9/1727=77...(7) HD2 PRO 58 + QB ALA 95 OK 63 97 90 72 4.1-8.3 48/234=37, 41/246=28...(6) HD2 PRO 58 - QB ALA 395 far 0 97 0 - 5.6-8.5 HA GLN 64 - QB ALA 95 far 0 87 0 - 6.3-8.6 HA ALA 63 - QB ALA 95 far 0 100 0 - 7.4-8.6 HA ALA 63 - QB ALA 395 far 0 100 0 - 8.4-10.7 HA TYR 52 - QB ALA 395 far 0 100 0 - 8.6-10.1 HA GLN 64 - QB ALA 395 far 0 87 0 - 9.5-12.9 HA GLU 114 - QB ALA 395 far 0 92 0 - 9.6-13.5 HA GLU 114 - QB ALA 95 far 0 92 0 - 9.6-12.2 Violated in 1 structures by 0.02 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.92 A increased from 4.37 A): 3 out of 9 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.9-5.0 4.8=100 HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.3-4.7 4.8=100 HA LEU 62 + QB ALA 95 OK 42 100 45 93 5.2-6.0 2368/1712=70...(5) HA GLU 113 - QB ALA 395 far 0 93 0 - 7.7-10.6 HA GLU 113 - QB ALA 95 far 0 93 0 - 7.9-10.0 HA LEU 62 - QB ALA 395 far 0 100 0 - 8.8-10.0 HA VAL 104 - QB ALA 95 far 0 94 0 - 8.9-10.7 HA ARG 66 - QB ALA 95 far 0 90 0 - 9.0-10.2 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 65 + QB ALA 95 OK 96 97 100 99 3.1-3.7 2.1/1711=64, 8283=59...(13) QD2 LEU 89 - QB ALA 95 far 0 65 0 - 6.6-7.9 QD1 LEU 87 - QB ALA 95 far 0 71 0 - 7.4-8.1 QD1 LEU 65 - QB ALA 395 far 0 97 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + QB ALA 95 OK 99 99 100 100 2.9-4.4 8295=100, 2.1/1712=88...(14) QD2 LEU 65 - QB ALA 395 far 0 99 0 - 8.8-10.4 Violated in 0 structures by 0.00 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 - 5.3-7.7 QD1 LEU 68 - QB ALA 395 far 0 92 0 - 9.8-13.0 Violated in 20 structures by 2.76 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.38 A): 0 out of 12 assignments used, quality = 0.00: HB2 LEU 93 - QB ALA 95 far 0 85 0 - 5.9-6.5 HB2 LEU 65 - QB ALA 95 far 0 100 0 - 6.1-7.2 HB3 GLN 101 - QB ALA 95 far 0 100 0 - 6.2-8.1 HB VAL 104 - QB ALA 95 far 0 90 0 - 7.0-8.9 HB2 GLU 53 - QB ALA 95 far 0 73 0 - 7.2-8.5 HG LEU 118 - QB ALA 95 far 0 92 0 - 7.8-10.2 QB ARG 123 - QB ALA 395 far 0 73 0 - 8.8-10.6 QB ARG 46 - QB ALA 95 far 0 71 0 - 8.8-11.0 HG LEU 122 - QB ALA 95 far 0 92 0 - 8.9-11.5 QB ARG 123 - QB ALA 95 far 0 73 0 - 9.1-10.9 HG LEU 118 - QB ALA 395 far 0 92 0 - 9.8-13.8 HB2 GLU 53 - QB ALA 395 far 0 73 0 - 10.0-12.2 Violated in 20 structures by 0.75 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 5.50 A increased from 4.50 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 95 poor 18 68 100 27 2.9-5.7 1606/3310=26 HG3 GLU 60 - QB ALA 395 far 5 68 8 - 4.0-9.3 HB VAL 88 - QB ALA 95 far 0 100 0 - 7.1-9.2 QG GLU 99 - QB ALA 95 far 0 97 0 - 7.9-9.4 QB GLN 107 - QB ALA 95 far 0 60 0 - 9.1-11.2 QG GLU 125 - QB ALA 395 far 0 73 0 - 9.5-16.5 Violated in 0 structures by 0.00 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 7 99 8 - 3.1-6.3 HB3 ASP 120 - QB ALA 395 far 0 100 0 - 5.9-10.6 HB3 ASP 120 - QB ALA 95 far 0 100 0 - 7.9-11.6 HG2 GLN 64 - QB ALA 395 far 0 99 0 - 8.1-11.0 Violated in 18 structures by 1.49 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.75 A): 0 out of 3 assignments used, quality = 0.00: HB3 HIS 51 - QB ALA 95 far 0 99 0 - 4.9-6.2 QD ARG 48 - QB ALA 95 far 0 71 0 - 7.8-10.4 HB3 CYS 49 - QB ALA 95 far 0 89 0 - 7.9-10.1 Violated in 20 structures by 1.96 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.89: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 2.0-2.6 3.2=100 QD1 LEU 118 + QD2 LEU 96 OK 32 99 60 54 4.5-7.2 1313/1315=45...(4) QD1 LEU 93 - QD2 LEU 96 far 0 100 0 - 5.4-6.8 QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 6.5-7.7 QD2 LEU 68 - QD2 LEU 396 far 0 57 0 - 8.6-13.2 HB3 LEU 96 - QD2 LEU 396 far 0 84 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.33 A): 2 out of 12 assignments used, quality = 0.96: HB3 PRO 58 + QD2 LEU 96 OK 94 94 100 100 1.3-3.3 2140/1753=57...(18) QB GLN 59 + QD2 LEU 396 OK 37 78 93 52 2.7-7.8 170/183=19, 159/167=17...(7) QB GLN 59 - QD2 LEU 96 far 0 78 0 - 5.2-6.1 HG3 PRO 97 - QD2 LEU 96 far 0 95 0 - 5.4-6.1 HB3 PRO 58 - QD2 LEU 396 far 0 94 0 - 6.9-11.5 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 7.5-8.5 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 7.8-9.4 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 8.4-9.8 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 8.6-9.2 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 9.6-9.9 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 9.7-13.0 HG3 PRO 97 - QD2 LEU 396 far 0 95 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 8179 from fc12no.peaks (2.77, -0.07, 21.49 ppm; 5.21 A increased from 4.16 A): 2 out of 2 assignments used, quality = 0.97: QB TYR 52 + QD2 LEU 96 OK 93 93 100 100 2.9-5.2 2.3/252=98, 4.0/240=79...(12) QB TYR 52 + QD2 LEU 396 OK 54 93 63 92 5.3-7.2 2.3/8339=53, ~8340=42...(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 4 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 2.0-3.3 4.1=100 HA LEU 96 - QD2 LEU 396 far 0 98 0 - 8.1-10.7 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 8.3-10.4 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.48 A): 3 out of 15 assignments used, quality = 1.00: HD3 PRO 58 + QD2 LEU 96 OK 97 98 100 99 3.5-4.9 3.0/1747=69...(18) HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 3.2-4.5 1.8/3327=88, 3413=83...(23) HD3 PRO 58 + QD2 LEU 396 OK 58 98 90 65 4.4-10.4 2161/252=22, 2160/240=20...(10) HA GLU 54 - QD2 LEU 96 far 5 73 8 - 3.9-6.5 HA3 GLY 94 - QD2 LEU 96 far 4 84 5 - 4.7-7.1 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 5.4-9.1 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 6.4-7.7 HA GLU 54 - QD2 LEU 396 far 0 73 0 - 7.1-10.9 HD3 PRO 98 - QD2 LEU 96 far 0 62 0 - 7.6-8.0 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 7.8-9.6 HA ARG 48 - QD2 LEU 96 far 0 65 0 - 8.3-12.3 HD2 PRO 97 - QD2 LEU 396 far 0 96 0 - 8.6-11.8 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 9.0-9.9 HA GLU 113 - QD2 LEU 396 far 0 98 0 - 9.6-12.3 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.8-11.2 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 7 assignments used, quality = 0.99: HG LEU 87 + QD2 LEU 73 OK 90 90 100 100 2.8-3.8 2.1/3134=87, 3132=83...(19) HG LEU 86 + QD2 LEU 73 OK 85 85 100 100 2.2-4.4 2.1/3068=91, 3066=84...(10) HG LEU 84 + QD2 LEU 73 OK 22 97 23 100 3.7-5.7 2.1/3067=86, 2993/2.1=85...(14) HB3 ARG 74 - QD2 LEU 73 far 0 68 0 - 6.6-7.5 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 7.4-9.5 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 7.9-9.3 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 9.5-10.7 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 4 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 1.9-3.4 4.1=100 HD2 ARG 70 - QD2 LEU 73 far 0 63 0 - 7.0-8.0 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 7.5-9.0 QD ARG 46 - QD2 LEU 73 far 0 97 0 - 9.5-11.3 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 6 assignments used, quality = 1.00: QD1 LEU 84 + QD2 LEU 73 OK 95 95 100 100 1.8-3.7 3067=92, 2997/2.1=74...(22) ?HB3 LEU 73 + QD2 LEU 73 OK 77 91 100 84 1.9-3.2 1636/1782=31...(7) QD1 LEU 87 + QD2 LEU 73 OK 64 95 68 100 3.5-4.6 3115/2.1=82, 2.1/3134=71...(19) QD2 LEU 45 - QD2 LEU 73 far 0 83 0 - 7.0-10.6 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 7.9-8.9 QD2 LEU 89 - QD2 LEU 73 far 0 94 0 - 8.7-9.6 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 5 assignments used, quality = 0.98: QD2 LEU 86 + QD2 LEU 73 OK 95 95 100 100 1.6-3.2 2.1/3068=84, 2.1/3066=54...(14) ?HB3 LEU 73 + QD2 LEU 73 OK 55 97 100 57 1.9-3.2 1004/4.9=54, 259/262=5 QG2 VAL 77 - QD2 LEU 73 far 9 92 10 - 4.4-5.5 QG1 VAL 77 - QD2 LEU 73 far 0 96 0 - 5.9-7.6 QG1 VAL 88 - QD2 LEU 73 far 0 93 0 - 6.0-7.5 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 11 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 81 83 100 98 1.8-3.3 2.3/1760=43, 2.3/2140=42...(13) QG GLU 54 - QG2 VAL 119 far 2 89 3 - 3.2-8.5 HG2 PRO 97 - QG2 VAL 119 far 0 100 0 - 5.2-7.4 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 6.2-7.5 HB2 GLN 64 - QG2 VAL 419 far 0 100 0 - 7.1-8.9 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 7.3-10.6 HG2 PRO 58 - QG2 VAL 419 far 0 83 0 - 7.4-14.8 QG GLU 54 - QG2 VAL 419 far 0 89 0 - 8.1-13.8 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 8.2-10.9 HG3 GLU 67 - QG2 VAL 419 far 0 65 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 8189 from fc12no.peaks (6.53, 0.98, 21.81 ppm; 4.09 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 52 + QG2 VAL 119 OK 98 98 100 100 2.8-4.0 238=96, 240/1753=60...(12) QE TYR 52 - QG2 VAL 419 far 0 98 0 - 5.5-8.6 Violated in 0 structures by 0.00 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; 5.04 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.87: H LEU 118 + QG2 VAL 119 OK 87 92 98 98 3.8-5.6 8239/2.1=84, 531/3979=79...(4) H GLU 114 - QG2 VAL 119 far 0 85 0 - 7.4-9.8 HE21 GLN 71 - QG2 VAL 419 far 0 92 0 - 9.2-14.2 Violated in 3 structures by 0.10 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.6-2.8 4.3=100 H ALA 55 - QG2 VAL 419 far 0 98 0 - 5.8-12.8 H ALA 55 - QG2 VAL 119 far 0 98 0 - 7.0-10.0 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 3 assignments used, quality = 0.00: QD1 LEU 96 - QG1 VAL 88 far 0 87 0 - 6.7-7.8 Violated in 20 structures by 3.43 A. Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.0-2.5 3.2=100 HA SER 79 - QG1 VAL 77 far 0 94 0 - 7.0-8.1 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.7-8.9 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 8.2-9.9 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 9.1-10.2 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 - 4.9-6.7 H GLU 60 - QG1 VAL 388 far 0 90 0 - 7.5-9.5 H GLU 60 - QG1 VAL 88 far 0 90 0 - 8.1-8.8 Violated in 20 structures by 2.37 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 1.7-2.5 2262=84, 2266/3794=29...(27) QD2 LEU 62 - QG1 VAL 388 far 0 100 0 - 4.7-6.0 QD1 LEU 73 - QG1 VAL 88 far 0 100 0 - 5.3-6.8 QD1 LEU 73 - QG1 VAL 77 far 0 100 0 - 5.5-8.8 HB3 ARG 44 - QG1 VAL 88 far 0 94 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 4.56 A increased from 3.65 A): 2 out of 8 assignments used, quality = 0.98: HB3 LEU 62 + QG1 VAL 88 OK 96 99 98 100 3.6-4.9 3.2/8196=87, 3.0/2288=49...(10) HB3 LEU 89 + QG1 VAL 88 OK 59 67 100 87 3.3-4.8 4.0/3166=62, 4.6/8205=51...(5) HG3 GLN 91 - QG1 VAL 88 poor 14 62 23 - 4.2-6.6 HB3 LEU 62 - QG1 VAL 388 far 0 99 0 - 5.7-8.2 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 9.0-10.4 HB3 LEU 89 - QG1 VAL 388 far 0 67 0 - 9.8-12.4 Violated in 0 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 8 assignments used, quality = 0.84: QG ARG 66 + QG1 VAL 88 OK 84 84 100 100 2.7-4.5 8230/2.1=91, 2.1/3147=91...(17) QB ALA 63 - QG1 VAL 388 far 4 75 5 - 4.6-8.0 QB ALA 63 - QG1 VAL 88 far 2 75 3 - 5.1-6.4 QG ARG 66 - QG1 VAL 388 far 0 84 0 - 5.4-8.4 QG ARG 74 - QG1 VAL 77 far 0 93 0 - 5.4-7.6 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 9.8-11.5 Violated in 1 structures by 0.02 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.76 A increased from 3.35 A): 2 out of 9 assignments used, quality = 0.93: QB ARG 66 + QG1 VAL 88 OK 91 91 100 100 2.0-4.2 2426=85, 2425/2.1=59...(21) QB ALA 61 + QG1 VAL 88 OK 26 88 33 91 4.0-5.6 1598/8282=41...(11) QB ARG 66 - QG1 VAL 388 far 0 91 0 - 5.8-8.3 HB2 LYS 80 - QG1 VAL 88 far 0 100 0 - 6.8-9.7 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 6.9-7.9 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 7.9-10.3 QB ALA 61 - QG1 VAL 388 far 0 88 0 - 8.4-9.3 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 9.7-11.4 HB2 LYS 80 - QG1 VAL 388 far 0 100 0 - 9.9-12.4 Violated in 1 structures by 0.01 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.48 A): 2 out of 8 assignments used, quality = 0.75: 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 43 98 50 88 2.7-5.6 2753/2.1=34, 2755/3.9=28...(7) HB2 LEU 89 - QG1 VAL 88 poor 18 65 40 70 3.5-5.0 4.0/3166=36, 4.6/8205=28...(5) HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 5.5-7.8 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 6.3-9.3 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 6.7-8.0 HG3 GLU 114 - QG1 VAL 388 far 0 75 0 - 8.4-11.1 HB VAL 88 - QG1 VAL 388 far 0 57 0 - 9.1-10.6 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 2 assignments used, quality = 0.00: HA CYS 69 - QG1 VAL 88 far 0 70 0 - 6.3-7.9 HD3 ARG 70 - QG1 VAL 88 far 0 75 0 - 9.1-11.0 Violated in 20 structures by 3.33 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.24 A): 3 out of 13 assignments used, quality = 0.98: HD3 PRO 112 + QG1 VAL 88 OK 90 99 93 99 2.5-3.6 2.3/3777=52, 3.0/3796=40...(18) HA LEU 62 + QG1 VAL 88 OK 79 86 98 94 2.2-3.2 147/8196=40...(16) HA ARG 66 + QG1 VAL 88 OK 22 100 23 100 2.3-4.5 8234/2.1=69, 2.5/3147=47...(21) HA GLU 113 - QG1 VAL 388 far 0 100 0 - 4.6-7.0 HA GLU 113 - QG1 VAL 88 far 0 100 0 - 5.5-6.2 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 7.3-8.8 HA LEU 62 - QG1 VAL 388 far 0 86 0 - 7.5-8.7 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 8.4-9.5 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 8.4-9.5 HA ARG 66 - QG1 VAL 388 far 0 100 0 - 8.5-11.1 HD3 PRO 112 - QG1 VAL 388 far 0 99 0 - 8.7-10.5 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 8.8-9.5 HD3 PRO 58 - QG1 VAL 388 far 0 90 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.78 A): 0 out of 3 assignments used, quality = 0.00: H LEU 86 - QG1 VAL 88 far 5 100 5 - 3.8-6.4 HZ PHE 47 - QG1 VAL 88 far 0 97 0 - 4.5-5.6 HD1 TRP 72 - QG1 VAL 77 far 0 95 0 - 8.0-9.8 Violated in 19 structures by 0.83 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 - 5.4-7.5 H TRP 72 - QG1 VAL 88 far 0 59 0 - 8.8-10.2 H TRP 72 - QG1 VAL 77 far 0 60 0 - 9.4-11.0 QE PHE 50 - QG1 VAL 388 far 0 70 0 - 9.9-11.7 Violated in 20 structures by 2.84 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.12 A): 1 out of 6 assignments used, quality = 0.23: H GLU 90 + QG1 VAL 88 OK 23 94 28 91 4.3-5.2 404/4.2=49, 403/1159=40...(7) H ALA 63 - QG1 VAL 88 far 0 99 0 - 4.8-5.8 H ALA 63 - QG1 VAL 388 far 0 99 0 - 6.9-8.6 H ALA 117 - QG1 VAL 388 far 0 67 0 - 7.2-10.4 H ALA 117 - QG1 VAL 88 far 0 67 0 - 8.3-8.9 H HIS 51 - QG1 VAL 88 far 0 98 0 - 9.7-11.1 Violated in 20 structures by 0.71 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 - 5.3-6.9 H LEU 84 - QG1 VAL 77 far 0 63 0 - 8.9-10.4 Violated in 20 structures by 2.20 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 4.26 A increased from 3.40 A): 2 out of 7 assignments used, quality = 0.85: QB ALA 116 + QD2 LEU 62 OK 64 64 100 100 3.1-4.4 162/166=48, 3.0/977=41...(23) QB ALA 116 + QD2 LEU 362 OK 57 64 93 97 3.5-5.8 8139/3.1=46, 1618=31...(18) HG3 GLN 91 - QD2 LEU 62 far 0 99 0 - 6.2-9.0 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 7.2-9.2 QG2 THR 56 - QD2 LEU 362 far 0 97 0 - 8.5-9.7 HG3 GLN 91 - QD2 LEU 362 far 0 99 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 4.05 A increased from 3.60 A): 2 out of 10 assignments used, quality = 0.93: QB ARG 66 + QD2 LEU 62 OK 86 92 100 94 2.1-4.3 2426/8196=59, 941/948=43...(11) QB ALA 61 + QD2 LEU 62 OK 49 86 58 100 2.7-5.1 8145/8215=59...(18) QB ARG 66 - QD2 LEU 362 far 7 92 8 - 2.9-7.0 QB ALA 61 - QD2 LEU 362 far 0 86 0 - 6.4-7.4 HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 7.3-8.4 HG LEU 96 - QD2 LEU 62 far 0 100 0 - 7.7-10.0 HB2 LYS 80 - QD2 LEU 62 far 0 100 0 - 8.0-10.3 HB2 LYS 80 - QD2 LEU 362 far 0 100 0 - 8.5-11.7 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 9.1-11.3 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.49 A): 1 out of 15 assignments used, quality = 0.96: HB2 PRO 112 + QD2 LEU 62 OK 96 96 100 100 1.3-2.0 1.8/2265=72, 2.3/2289=57...(24) HB2 PRO 112 - QD2 LEU 362 far 12 96 13 - 4.0-5.1 QB GLN 59 - QD2 LEU 362 far 2 100 3 - 4.0-5.6 QB GLN 59 - QD2 LEU 62 far 0 100 0 - 4.4-6.3 QB GLU 67 - QD2 LEU 362 far 0 92 0 - 4.7-10.1 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 4.9-6.2 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 5.3-7.9 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 6.5-8.3 HB2 GLU 60 - QD2 LEU 362 far 0 86 0 - 6.6-9.8 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 6.9-8.8 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 7.0-7.8 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 7.1-9.7 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.8-8.9 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 8.1-11.4 HB2 LEU 118 - QD2 LEU 362 far 0 93 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.57 A increased from 4.06 A): 4 out of 8 assignments used, quality = 1.00: HG2 GLU 113 + QD2 LEU 62 OK 94 96 100 97 2.8-4.5 3832/2.1=50...(10) HG2 GLU 113 + QD2 LEU 362 OK 80 96 93 90 2.4-5.3 3833=31, 3840/2.1=31...(10) HG3 GLN 59 + QD2 LEU 362 OK 79 99 83 97 2.5-6.5 896/904=44, 3.5/853=40...(15) HG3 GLN 59 + QD2 LEU 62 OK 67 99 73 93 4.4-6.8 2207/2.1=37, ~2208=26...(14) HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 5.2-7.9 HG3 GLN 64 - QD2 LEU 362 far 0 64 0 - 5.7-10.4 QB GLU 90 - QD2 LEU 62 far 0 89 0 - 7.7-8.5 QG GLN 82 - QD2 LEU 62 far 0 96 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.01 A): 2 out of 5 assignments used, quality = 0.80: HB3 PHE 92 + QD2 LEU 62 OK 64 64 100 99 2.6-4.0 2.7/147=67, 1.8/3238=53...(16) HD3 ARG 66 + QD2 LEU 62 OK 45 92 65 75 1.8-7.1 3.3/8209=35, 1.8/2268=25...(9) HD3 ARG 66 - QD2 LEU 362 lone 4 92 33 12 1.9-8.9 ~2277=7, 1289/3836=5 HB3 PHE 92 - QD2 LEU 362 far 0 64 0 - 6.5-7.4 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 4.30 A increased from 3.44 A): 3 out of 12 assignments used, quality = 0.95: HD3 PRO 112 + QD2 LEU 62 OK 77 81 95 100 4.4-5.0 3.0/2265=76, 3.0/8210=76...(15) HA GLU 113 + QD2 LEU 62 OK 61 62 100 98 3.0-4.7 3.0/2316=42, 3837/2.1=39...(13) HA GLU 113 + QD2 LEU 362 OK 45 62 90 82 3.1-6.1 3836=28, 1623/1618=26...(9) HA ARG 66 - QD2 LEU 62 far 10 67 15 - 4.0-6.0 HA ARG 66 - QD2 LEU 362 far 0 67 0 - 5.5-9.6 HA GLU 81 - QD2 LEU 62 far 0 98 0 - 6.3-8.0 HD3 PRO 112 - QD2 LEU 362 far 0 81 0 - 6.9-7.9 HD3 PRO 58 - QD2 LEU 362 far 0 96 0 - 7.4-9.7 HD3 PRO 58 - QD2 LEU 62 far 0 96 0 - 7.6-9.2 HA GLU 81 - QD2 LEU 362 far 0 98 0 - 7.7-9.8 HA ARG 48 - QD2 LEU 62 far 0 98 0 - 9.0-10.3 HA2 GLY 110 - QD2 LEU 62 far 0 98 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 8214 from fc12no.peaks (3.94, 0.28, 24.07 ppm; 3.39 A): 0 out of 12 assignments used, quality = 0.00: HA GLN 59 - QD2 LEU 62 far 5 93 5 - 3.3-5.1 HA LEU 89 - QD2 LEU 62 far 0 98 0 - 4.1-5.1 HA GLN 59 - QD2 LEU 362 far 0 93 0 - 4.1-6.0 HA ALA 116 - QD2 LEU 62 far 0 86 0 - 4.6-6.5 HA LEU 65 - QD2 LEU 62 far 0 70 0 - 5.6-6.6 HA ALA 116 - QD2 LEU 362 far 0 86 0 - 6.0-8.4 HA ALA 115 - QD2 LEU 62 far 0 99 0 - 6.8-8.1 HA LEU 89 - QD2 LEU 362 far 0 98 0 - 7.5-8.6 HA LEU 65 - QD2 LEU 362 far 0 70 0 - 7.5-10.8 HA GLN 91 - QD2 LEU 62 far 0 64 0 - 7.6-8.6 HA ALA 115 - QD2 LEU 362 far 0 99 0 - 8.6-10.8 HA GLN 82 - QD2 LEU 62 far 0 96 0 - 8.9-10.4 Violated in 19 structures by 0.38 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.38 A): 0 out of 5 assignments used, quality = 0.00: H ALA 61 - QD2 LEU 62 far 5 95 5 - 4.4-6.2 H GLU 114 - QD2 LEU 62 far 0 62 0 - 5.3-6.2 H GLU 114 - QD2 LEU 362 far 0 62 0 - 5.8-8.6 H ALA 61 - QD2 LEU 362 far 0 95 0 - 6.5-7.8 H GLY 94 - QD2 LEU 62 far 0 67 0 - 6.9-8.5 Violated in 19 structures by 0.45 A. Peak 8218 from fc12no.peaks (8.49, 0.28, 24.07 ppm; 4.25 A): 0 out of 8 assignments used, quality = 0.00: H ALA 116 - QD2 LEU 62 far 2 79 3 - 4.6-5.9 H LEU 89 - QD2 LEU 62 far 0 75 0 - 5.1-5.7 H GLN 59 - QD2 LEU 62 far 0 99 0 - 5.4-7.1 H GLN 59 - QD2 LEU 362 far 0 99 0 - 5.6-7.8 H ALA 116 - QD2 LEU 362 far 0 79 0 - 5.7-8.2 H LEU 68 - QD2 LEU 62 far 0 62 0 - 6.4-8.4 H LEU 68 - QD2 LEU 362 far 0 62 0 - 6.7-11.9 H LEU 89 - QD2 LEU 362 far 0 75 0 - 8.4-9.7 Violated in 19 structures by 0.16 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 1 assignment used, quality = 0.99: QD2 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.4-2.5 2.1/3110=85, 3133/2.1=68...(26) Violated in 0 structures by 0.00 A. Peak 8223 from fc12no.peaks (0.28, 0.99, 24.39 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.5-1.9 3115/2.1=83, 2.1/3134=79...(29) ?HB3 LEU 73 - QD2 LEU 87 poor 17 39 100 45 2.3-4.1 1777/3134=18...(7) HB3 ARG 44 - QD2 LEU 87 far 5 95 5 - 4.4-6.9 QD2 LEU 62 - QD2 LEU 87 far 0 99 0 - 6.0-7.5 QD2 LEU 62 - QD2 LEU 387 far 0 99 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.81 A): 3 out of 7 assignments used, quality = 0.99: HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD2 LEU 87 OK 76 85 98 91 1.5-4.0 3066/3134=38...(10) HG LEU 84 + QD2 LEU 87 OK 61 99 63 98 2.5-5.3 321/3114=72...(8) HG2 GLN 91 - QD2 LEU 87 far 0 92 0 - 6.4-7.1 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 6.7-9.1 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 7.5-10.7 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 5.50 A increased from 4.54 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 85 - QD2 LEU 87 lone 1 66 83 1 4.9-6.5 HG2 GLU 67 - QD2 LEU 87 far 0 96 0 - 7.8-9.8 HG2 GLU 76 - QD2 LEU 87 far 0 74 0 - 9.2-11.0 Violated in 4 structures by 0.14 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.91 A increased from 4.13 A): 2 out of 6 assignments used, quality = 0.92: HA ARG 66 + QD2 LEU 87 OK 89 98 100 91 4.2-5.2 2431/2.1=57...(10) HA LYS 80 + QD2 LEU 87 OK 26 99 40 66 5.3-6.1 8248/3114=38...(4) HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 5.5-7.7 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 7.3-8.7 HA GLU 113 - QD2 LEU 387 far 0 99 0 - 9.1-10.5 HA2 GLY 110 - QD2 LEU 87 far 0 66 0 - 9.5-12.3 Violated in 1 structures by 0.00 A. Peak 8227 from fc12no.peaks (7.33, 0.99, 24.39 ppm; 4.66 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.58: HZ2 TRP 72 + QD2 LEU 87 OK 58 58 100 100 2.2-4.7 2.5/204=84, 4.3/215=59...(14) H TRP 72 - QD2 LEU 87 far 17 96 18 - 4.7-6.2 Violated in 3 structures by 0.01 A. Peak 8228 from fc12no.peaks (7.13, 0.99, 24.39 ppm; 4.70 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 2.6-4.9 2.5/215=85, 3094/2.1=79...(9) Violated in 1 structures by 0.01 A. Peak 8229 from fc12no.peaks (0.80, 0.99, 24.39 ppm; 3.68 A increased from 3.10 A): 2 out of 5 assignments used, quality = 0.98: HG LEU 73 + QD2 LEU 87 OK 95 95 100 100 1.7-3.7 2.1/3134=74, 2.1/3110=73...(20) ?HB3 LEU 73 + QD2 LEU 87 OK 59 97 100 61 2.3-4.1 1931/3134=38...(3) QD1 LEU 89 - QD2 LEU 87 far 0 93 0 - 5.6-7.4 QD1 LEU 45 - QD2 LEU 87 far 0 87 0 - 8.4-10.8 QD2 LEU 93 - QD2 LEU 87 far 0 99 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.93: QG ARG 66 + QG2 VAL 88 OK 93 93 100 100 1.7-3.8 2411=65, 2.1/2425=63...(16) QB ALA 63 - QG2 VAL 88 far 0 63 0 - 5.7-7.5 QG ARG 66 - QG2 VAL 388 far 0 93 0 - 6.3-9.7 QB ALA 63 - QG2 VAL 388 far 0 63 0 - 6.5-10.0 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 8.5-9.6 Violated in 5 structures by 0.02 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.98 A increased from 3.35 A): 4 out of 7 assignments used, quality = 0.96: QB ARG 66 + QG2 VAL 88 OK 71 71 100 100 2.1-4.2 2.5/8234=84, 2.1/8230=76...(16) HG LEU 84 + QG2 VAL 88 OK 68 89 95 81 2.9-4.6 ~2998=38, ~3001=38...(5) HG LEU 87 + QG2 VAL 88 OK 47 65 100 72 2.4-4.1 5.2/1107=27...(6) HG3 PRO 112 + QG2 VAL 88 OK 28 93 30 100 3.9-5.4 1.8/3149=75, 3777/2.1=73...(11) HG2 GLN 91 - QG2 VAL 88 far 0 100 0 - 4.9-6.6 QB ARG 66 - QG2 VAL 388 far 0 71 0 - 7.1-9.8 HG3 PRO 112 - QG2 VAL 388 far 0 93 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.93 A increased from 3.70 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 112 + QG2 VAL 88 OK 99 100 100 99 2.5-4.1 3789/2.1=62, ~3777=51...(12) HB3 CYS 69 + QG2 VAL 88 OK 70 71 100 98 3.0-4.2 1.8/2561=69, 4.0/8235=49...(9) HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.09 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 69 - QG2 VAL 88 far 2 95 3 - 4.7-5.7 HB2 PHE 92 - QG2 VAL 88 far 0 65 0 - 5.4-6.2 Violated in 20 structures by 0.84 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.01 A): 1 out of 11 assignments used, quality = 0.98: HA ARG 66 + QG2 VAL 88 OK 98 99 100 99 1.6-3.0 2429=68, 2.5/2425=36...(18) HD3 PRO 112 - QG2 VAL 88 far 9 95 10 - 3.3-5.2 HA LEU 62 - QG2 VAL 88 far 0 96 0 - 3.8-5.7 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 5.6-6.5 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 5.7-7.1 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 7.5-8.3 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 8.7-10.9 HA LEU 62 - QG2 VAL 388 far 0 96 0 - 9.3-10.5 HD3 PRO 112 - QG2 VAL 388 far 0 95 0 - 9.6-11.2 HA ARG 66 - QG2 VAL 388 far 0 99 0 - 9.7-12.7 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 9.9-11.0 Violated in 3 structures by 0.02 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.34: H CYS 69 + QG2 VAL 88 OK 34 87 43 91 3.9-5.0 8158/8234=44...(8) H LEU 65 - QG2 VAL 88 far 14 78 18 - 4.1-6.0 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 8.6-10.8 H GLU 60 - QG2 VAL 388 far 0 63 0 - 9.3-12.1 H GLU 60 - QG2 VAL 88 far 0 63 0 - 9.9-11.1 Violated in 20 structures by 0.92 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 - 6.9-8.0 Violated in 20 structures by 3.91 A. Peak 8237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.57 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - QG2 VAL 88 poor 16 81 20 - 4.1-5.2 Violated in 20 structures by 1.14 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 1.5-2.0 3319=100, 2.1/3949=89...(18) QD1 LEU 96 - QG1 VAL 419 far 0 100 0 - 9.5-12.7 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 3 assignments used, quality = 0.94: H LEU 118 + QG1 VAL 119 OK 94 99 98 97 3.5-4.8 531/3969=85, 8191/2.1=63...(5) H GLU 114 - QG1 VAL 119 far 0 96 0 - 6.9-8.1 HE21 GLN 71 - QG1 VAL 419 far 0 78 0 - 8.4-14.7 Violated in 1 structures by 0.01 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.97 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.64: QE TYR 52 + QG1 VAL 119 OK 64 65 100 97 3.4-5.0 8189/2.1=68, 240/3949=55...(9) QE TYR 52 - QG1 VAL 419 far 0 65 0 - 7.1-9.7 Violated in 1 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 58 far 0 97 0 - 5.9-7.4 HB3 LEU 96 - HD3 PRO 358 far 0 97 0 - 6.7-14.1 QD2 LEU 118 - HD3 PRO 58 far 0 90 0 - 8.5-10.5 QD1 LEU 118 - HD3 PRO 58 far 0 100 0 - 8.5-10.8 QG1 VAL 88 - HD3 PRO 358 far 0 73 0 - 9.5-10.6 QD1 LEU 118 - HD3 PRO 358 far 0 100 0 - 9.7-17.6 QD1 LEU 93 - HD3 PRO 58 far 0 100 0 - 9.9-11.5 Violated in 20 structures by 1.60 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 3.98 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 67 - HB3 ASP 420 far 0 68 0 - 5.0-13.2 Violated in 20 structures by 7.86 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 67 - HB2 ASP 420 far 0 68 0 - 6.0-12.7 HG3 GLU 113 - HB2 ASP 120 far 0 100 0 - 10.0-14.3 Violated in 20 structures by 6.15 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 1 assignment used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.6-3.2 4.1=100 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 2 assignments used, quality = 0.00: QD1 LEU 89 - QB LEU 84 far 0 89 0 - 7.1-8.1 Violated in 20 structures by 1.17 A. Peak 8248 from fc12no.peaks (3.79, 1.76, 41.15 ppm; 4.20 A): 2 out of 7 assignments used, quality = 1.00: HA LYS 80 + QB LEU 84 OK 98 100 100 98 3.6-4.6 2861/2.5=64...(11) HA ARG 66 + QB LEU 84 OK 88 99 100 88 1.9-2.8 2430/2998=42...(8) HD3 PRO 112 - QB LEU 84 far 0 96 0 - 5.2-6.6 HA LEU 62 - QB LEU 84 far 0 95 0 - 6.2-8.0 HA GLU 113 - QB LEU 384 far 0 100 0 - 6.7-8.0 HA GLU 113 - QB LEU 84 far 0 100 0 - 9.2-10.5 HD3 PRO 112 - QB LEU 384 far 0 96 0 - 9.8-11.3 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 = 0.86: H ARG 70 + QB LEU 84 OK 86 89 100 97 4.3-5.2 ~2996=64, 8321/2.5=62...(6) H LEU 73 - QB LEU 84 far 0 95 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 7.24 A. Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 8252 from fc12no.peaks (3.92, 2.08, 33.13 ppm; 4.17 A increased from 3.71 A): 1 out of 4 assignments used, quality = 0.96: HA ALA 116 + HB3 PRO 58 OK 96 96 100 100 2.0-4.3 8259/1.8=73, 3890/2.3=70...(13) HA ALA 115 - HB3 PRO 58 far 0 77 0 - 6.4-8.4 HA ALA 116 - HB3 PRO 358 far 0 96 0 - 7.4-16.2 HA LEU 89 - HB3 PRO 58 far 0 79 0 - 8.2-10.0 Violated in 3 structures by 0.02 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 4.68 A increased from 3.74 A): 3 out of 7 assignments used, quality = 0.98: QD PHE 92 + HB3 PRO 58 OK 89 94 95 100 4.0-5.3 2.2/2175=65, ~156=61...(13) H LEU 96 + HB3 PRO 58 OK 62 97 90 70 3.0-7.0 1189/1747=48...(6) HE22 GLN 59 + HB3 PRO 358 OK 42 89 70 68 3.9-17.0 164/4.2=24, 1.7/848=22...(7) HE22 GLN 59 - HB3 PRO 58 far 9 89 10 - 4.4-7.6 QD PHE 92 - HB3 PRO 358 far 0 94 0 - 7.8-11.6 HE22 GLN 107 - HB3 PRO 58 far 0 57 0 - 8.6-12.4 H LEU 96 - HB3 PRO 358 far 0 97 0 - 9.5-13.7 Violated in 1 structures by 0.03 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.79: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-2.7 2.3=100 HB VAL 119 - HB3 PRO 58 far 9 57 15 - 4.1-6.0 HG2 PRO 58 - HB3 PRO 358 far 0 79 0 - 6.1-16.0 QG GLU 54 - HB3 PRO 58 far 0 72 0 - 6.7-10.0 HG3 GLU 67 - HB3 PRO 358 far 0 91 0 - 7.6-17.0 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 9.3-11.8 HB VAL 119 - HB3 PRO 358 far 0 57 0 - 9.4-19.2 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 9.4-11.8 HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 9.7-15.2 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 6 assignments used, quality = 0.00: HG3 GLU 60 - HB3 PRO 358 far 0 96 0 - 4.8-8.6 HG3 GLU 60 - HB3 PRO 58 far 0 96 0 - 5.5-8.8 HG2 GLN 101 - HB3 PRO 58 far 0 57 0 - 5.7-9.5 HG2 GLU 67 - HB3 PRO 358 far 0 57 0 - 6.1-15.7 QG GLU 99 - HB3 PRO 58 far 0 97 0 - 8.2-10.7 HB VAL 88 - HB3 PRO 58 far 0 75 0 - 9.9-12.4 Violated in 20 structures by 2.15 A. Peak 8257 from fc12no.peaks (1.24, 2.08, 33.13 ppm; 4.66 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 116 + HB3 PRO 58 OK 96 96 100 100 2.8-4.7 1621/2.3=92, 2.1/8252=85...(13) QB ALA 116 - HB3 PRO 358 far 0 96 0 - 5.6-12.4 Violated in 1 structures by 0.00 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.14 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 118 - HB3 PRO 58 far 0 77 0 - 6.1-8.5 QD1 LEU 93 - HB3 PRO 58 far 0 83 0 - 6.7-8.7 QD2 LEU 68 - HB3 PRO 358 far 0 87 0 - 7.3-15.5 HG LEU 65 - HB3 PRO 58 far 0 68 0 - 7.8-10.1 HG LEU 65 - HB3 PRO 358 far 0 68 0 - 9.1-12.9 Violated in 20 structures by 2.01 A. Peak 8259 from fc12no.peaks (3.92, 2.39, 33.13 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.98: HA ALA 116 + HB2 PRO 58 OK 98 98 100 100 3.1-4.5 8252/1.8=81, 3890/2.3=74...(12) HA ALA 115 - HB2 PRO 58 far 0 81 0 - 6.7-8.0 HA ALA 116 - HB2 PRO 358 far 0 98 0 - 7.5-17.1 HA LEU 89 - HB2 PRO 58 far 0 83 0 - 8.4-10.2 Violated in 4 structures by 0.02 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.01 A): 3 out of 9 assignments used, quality = 0.93: QD PHE 92 + HB2 PRO 58 OK 69 100 70 99 4.0-6.3 2.2/156=66, 3.8/168=54...(12) HZ PHE 92 + HB2 PRO 58 OK 60 60 100 100 2.1-3.5 2.2/156=66, 168=60...(16) H LEU 96 + HB2 PRO 58 OK 45 93 88 56 3.2-6.8 8254/1.8=18, 1183=15...(9) HE22 GLN 59 - HB2 PRO 358 far 12 99 13 - 4.0-18.0 HE22 GLN 59 - HB2 PRO 58 far 0 99 0 - 4.9-7.7 HZ PHE 92 - HB2 PRO 358 far 0 60 0 - 7.3-15.2 QD PHE 92 - HB2 PRO 358 far 0 100 0 - 7.6-12.6 HE22 GLN 107 - HB2 PRO 58 far 0 81 0 - 8.5-12.2 H LEU 96 - HB2 PRO 358 far 0 93 0 - 9.7-14.2 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 6 assignments used, quality = 0.68: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-3.0 2.3=100 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 5.3-10.2 HG2 PRO 58 - HB2 PRO 358 far 0 68 0 - 6.2-16.7 HG3 GLU 67 - HB2 PRO 358 far 0 85 0 - 9.1-16.0 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 9.4-12.6 HG3 GLU 113 - HB2 PRO 358 far 0 97 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 8262 from fc12no.peaks (1.25, 2.39, 33.13 ppm; 5.28 A increased from 4.45 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 116 + HB2 PRO 58 OK 100 100 100 100 3.1-5.1 1621/2.3=99, 2.1/8259=94...(10) QB ALA 116 - HB2 PRO 358 poor 20 100 20 - 5.4-13.3 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 1 assignment used, quality = 0.00: QD1 LEU 68 - HB2 PRO 358 far 0 99 0 - 7.7-13.3 Violated in 20 structures by 8.08 A. Peak 8270 from fc12no.peaks (0.27, 0.73, 27.63 ppm; 3.20 A increased from 3.01 A): 1 out of 5 assignments used, quality = 0.93: QD1 LEU 73 + QD1 LEU 87 OK 93 96 98 99 2.4-3.4 3110/2.1=60, 2.1/3133=35...(22) QD2 LEU 62 - QD1 LEU 87 far 0 90 0 - 5.1-5.9 HB3 ARG 44 - QD1 LEU 87 far 0 71 0 - 5.4-6.8 QD2 LEU 62 - QD1 LEU 387 far 0 90 0 - 7.9-9.4 Violated in 1 structures by 0.01 A. Peak 8271 from fc12no.peaks (-0.65, 0.73, 27.63 ppm; 4.69 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 73 + QD1 LEU 87 OK 93 93 100 100 3.5-4.6 2.1/8270=98, 3134/2.1=95...(19) Violated in 0 structures by 0.00 A. Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.90 A): 1 out of 12 assignments used, quality = 0.97: QB LEU 84 + QD1 LEU 87 OK 97 97 100 100 2.3-3.6 3114/2.1=79, 2.5/3123=74...(19) QB ARG 48 - QD1 LEU 87 far 0 83 0 - 5.0-6.1 QE MET 83 - QD1 LEU 87 far 0 96 0 - 5.6-6.4 HB2 LEU 86 - QD1 LEU 87 far 0 99 0 - 6.0-6.7 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 6.2-9.5 HG2 ARG 70 - QD1 LEU 87 far 0 83 0 - 7.1-8.1 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 8.0-8.8 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 9.2-10.2 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 9.2-11.9 HG3 PRO 109 - QD1 LEU 87 far 0 90 0 - 9.9-10.7 HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 9.9-11.1 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 9 assignments used, quality = 0.97: HA ARG 66 + QD1 LEU 87 OK 89 94 100 95 2.9-3.9 2431=52, 8226/2.1=45...(14) HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 2.1-3.3 2.5/3117=79, 3128/2.1=53...(12) HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 5.5-6.2 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 5.6-6.6 HA LYS 80 - QD1 LEU 87 far 0 99 0 - 6.4-7.5 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 7.8-8.8 HA GLU 113 - QD1 LEU 387 far 0 96 0 - 8.0-8.8 HA3 GLY 94 - QD1 LEU 87 far 0 99 0 - 8.9-10.3 HA GLU 113 - QD1 LEU 87 far 0 96 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.65: HZ PHE 47 + QD1 LEU 87 OK 65 66 100 98 1.6-2.0 290/3.2=46, 292=41...(15) HD1 TRP 72 - QD1 LEU 87 far 0 74 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 4.32 A increased from 3.84 A): 1 out of 1 assignment used, quality = 0.92: ?HB3 LEU 73 + HB3 CYS 69 OK 92 100 100 92 2.7-4.3 2555/3.0=74, 991/2544=63 Violated in 0 structures by 0.00 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.85 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HB2 CYS 69 far 2 100 3 - 4.4-5.8 QD1 LEU 93 - HB2 CYS 69 far 0 100 0 - 9.6-12.7 Violated in 20 structures by 1.52 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.76 A): 2 out of 4 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 75 93 100 81 2.0-2.5 1931/2.1=33, 754/1928=27...(7) QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 7.5-8.6 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 8278 from fc12no.peaks (1.82, 0.27, 26.98 ppm; 3.38 A): 3 out of 7 assignments used, quality = 0.97: HG LEU 87 + QD1 LEU 73 OK 93 95 98 100 1.6-3.9 2.1/3115=72, 2.1/3110=65...(21) HG LEU 86 + QD1 LEU 73 OK 38 93 45 90 2.9-5.5 3066/2.1=41, ~3068=39...(10) HG LEU 84 + QD1 LEU 73 OK 34 97 35 99 2.3-5.4 2993=65, 2.1/2997=65...(17) HB3 ARG 74 - QD1 LEU 73 far 0 82 0 - 5.3-7.4 HG2 GLN 91 - QD1 LEU 73 far 0 73 0 - 6.8-8.4 HB3 GLU 41 - QD1 LEU 73 far 0 77 0 - 6.9-10.1 HG3 PRO 112 - QD1 LEU 73 far 0 96 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.12 A): 1 out of 7 assignments used, quality = 0.66: HA LEU 84 + QD1 LEU 73 OK 66 66 100 100 1.6-3.2 3.8/2997=56, 4.3/2993=47...(22) HA ARG 66 - QD1 LEU 73 poor 16 91 23 76 4.4-5.8 2431/3115=35...(7) HA LYS 80 - QD1 LEU 73 far 15 97 15 - 3.6-6.4 HD3 PRO 112 - QD1 LEU 73 far 0 82 0 - 7.4-9.4 HA LEU 45 - QD1 LEU 73 far 0 66 0 - 8.2-10.9 HA LEU 62 - QD1 LEU 73 far 0 95 0 - 8.4-9.8 HA GLU 113 - QD1 LEU 373 far 0 93 0 - 8.9-11.2 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 3 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 73 OK 97 97 100 100 1.5-1.9 3110=90, 2.1/3115=77...(28) ?HB3 LEU 73 + QD1 LEU 73 OK 97 97 100 99 2.0-2.5 1895=65, 1896/2.1=55...(11) HG LEU 65 - QD1 LEU 73 far 0 66 0 - 6.9-9.0 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 2.3-3.5 2261=90, 8196/8282=67...(26) QD2 LEU 62 - QD1 LEU 365 far 0 99 0 - 5.2-6.6 QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 6.4-7.8 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 8282 from fc12no.peaks (0.91, 0.75, 26.34 ppm; 3.63 A): 1 out of 12 assignments used, quality = 0.99: QG1 VAL 88 + QD1 LEU 65 OK 99 99 100 100 1.7-2.8 3146/3.2=56...(19) QD1 LEU 93 - QD1 LEU 65 far 0 78 0 - 5.2-7.3 QG2 ILE 100 - QD1 LEU 65 far 0 95 0 - 6.6-9.4 QD2 LEU 86 - QD1 LEU 65 far 0 76 0 - 6.9-7.9 QD1 LEU 118 - QD1 LEU 65 far 0 85 0 - 7.2-8.9 HB3 LEU 96 - QD1 LEU 65 far 0 99 0 - 7.4-9.3 QG1 VAL 88 - QD1 LEU 365 far 0 99 0 - 8.0-8.7 QD2 LEU 118 - QD1 LEU 65 far 0 100 0 - 8.1-9.7 QD2 LEU 118 - QD1 LEU 365 far 0 100 0 - 8.2-11.3 QD1 LEU 118 - QD1 LEU 365 far 0 85 0 - 9.3-11.7 QG2 ILE 100 - QD1 LEU 365 far 0 95 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.61: QB ALA 95 + QD1 LEU 65 OK 61 63 100 97 3.1-3.7 8168=63, 3232/2394=48...(13) QG ARG 66 - QD1 LEU 65 far 2 99 3 - 4.6-6.3 QG ARG 66 - QD1 LEU 365 far 0 99 0 - 7.0-10.7 QB ALA 95 - QD1 LEU 365 far 0 63 0 - 8.1-8.9 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 8284 from fc12no.peaks (1.83, 0.75, 26.34 ppm; 4.39 A increased from 4.13 A): 1 out of 7 assignments used, quality = 0.98: HG2 GLN 91 + QD1 LEU 65 OK 98 99 100 100 3.0-4.5 8296/2.1=90, ~8294=60...(10) HG3 PRO 112 - QD1 LEU 65 far 0 99 0 - 5.4-6.4 HG LEU 87 - QD1 LEU 65 far 0 81 0 - 6.3-7.7 HG LEU 84 - QD1 LEU 65 far 0 97 0 - 6.9-9.4 HG3 PRO 112 - QD1 LEU 365 far 0 99 0 - 7.5-9.2 HG LEU 86 - QD1 LEU 65 far 0 73 0 - 8.5-10.3 HB ILE 100 - QD1 LEU 65 far 0 92 0 - 8.8-10.7 Violated in 3 structures by 0.02 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 1.6-2.1 3.0/2394=73, 1.8/8286=65...(14) HD3 ARG 66 - QD1 LEU 65 poor 16 96 25 68 3.8-7.9 8212/2261=20...(8) HD3 ARG 66 - QD1 LEU 365 far 0 96 0 - 6.3-12.2 HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 7.1-7.9 HB3 PHE 92 - QD1 LEU 365 far 0 71 0 - 9.4-10.1 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 4 assignments used, quality = 0.97: HB2 PHE 92 + QD1 LEU 65 OK 97 97 100 100 2.8-3.4 3.0/2394=74, 1.8/8285=63...(15) HD2 ARG 66 - QD1 LEU 65 poor 16 76 33 63 3.7-7.5 3.3/2427=19, 2441/946=17...(7) HD2 ARG 66 - QD1 LEU 365 far 0 76 0 - 6.8-12.6 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 4.10 A increased from 3.45 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 3.5-4.0 4.1=98, 793/2.1=86...(17) HA LEU 89 + QD1 LEU 65 OK 75 97 95 82 4.0-4.7 3168/8286=39...(5) HA ALA 116 - QD1 LEU 65 far 0 100 0 - 5.9-6.9 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 6.6-8.9 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 7.8-8.6 HA ALA 115 - QD1 LEU 365 far 0 96 0 - 9.4-12.2 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 4 assignments used, quality = 0.89: HA PHE 92 + QD1 LEU 65 OK 89 89 100 100 1.5-1.9 3230=89, 2.9/1170=51...(21) HA GLU 90 - QD1 LEU 65 far 0 63 0 - 6.0-7.1 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 8.7-9.4 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 8289 from fc12no.peaks (6.91, 0.75, 26.34 ppm; 3.29 A): 2 out of 8 assignments used, quality = 0.96: QD PHE 92 + QD1 LEU 65 OK 94 96 100 99 1.9-3.5 3.7/2394=40, 149=35...(21) HE22 GLN 59 + QD1 LEU 365 OK 28 99 88 32 2.8-8.1 2402/2.1=10, 3239/3230=8...(6) H LEU 96 - QD1 LEU 65 far 0 60 0 - 5.0-6.6 HZ PHE 92 - QD1 LEU 65 far 0 93 0 - 5.3-6.4 H PHE 50 - QD1 LEU 65 far 0 97 0 - 5.7-7.0 HE22 GLN 59 - QD1 LEU 65 far 0 99 0 - 6.8-9.3 HZ PHE 92 - QD1 LEU 365 far 0 93 0 - 6.8-8.3 QD PHE 92 - QD1 LEU 365 far 0 96 0 - 7.3-8.2 Violated in 0 structures by 0.00 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): 4 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.3-3.2 3.2=100 QG2 ILE 100 + QD1 LEU 96 OK 95 95 100 100 1.4-3.7 1609=95, 3465/2.1=79...(26) QD1 LEU 93 + QD1 LEU 96 OK 72 78 93 100 3.9-4.7 2.1/3318=91, 2.1/3265=56...(13) QD1 LEU 118 + QD1 LEU 96 OK 40 85 68 69 3.3-5.9 1313/1314=39...(7) QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.5-7.0 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 6.7-7.8 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: QD2 LEU 86 - QD2 LEU 65 far 0 82 0 - 6.8-8.1 QQG VAL 104 - QD2 LEU 65 far 0 100 0 - 6.9-8.2 QD1 ILE 100 - QD2 LEU 65 far 0 97 0 - 8.3-11.2 QD1 ILE 100 - QD2 LEU 365 far 0 97 0 - 9.4-11.8 QQG VAL 104 - QD2 LEU 365 far 0 100 0 - 9.6-10.9 Violated in 20 structures by 2.78 A. Peak 8294 from fc12no.peaks (1.30, 0.59, 25.69 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.72: HG3 GLN 91 + QD2 LEU 65 OK 72 73 100 100 1.5-3.2 1.8/8296=82, 3216=55...(10) HB3 LEU 62 - QD2 LEU 65 far 0 96 0 - 5.5-6.7 QG2 THR 56 - QD2 LEU 65 far 0 82 0 - 6.2-8.2 QG2 THR 56 - QD2 LEU 365 far 0 82 0 - 7.6-11.2 HB3 LEU 62 - QD2 LEU 365 far 0 96 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 4.35 A increased from 3.87 A): 1 out of 8 assignments used, quality = 0.99: QB ALA 95 + QD2 LEU 65 OK 99 99 100 100 2.9-4.4 1711=99, 1712/2.1=83...(14) QG ARG 48 - QD2 LEU 65 far 7 95 8 - 4.2-6.4 QG ARG 66 - QD2 LEU 65 far 0 91 0 - 5.3-7.1 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 6.9-7.9 QB ALA 95 - QD2 LEU 365 far 0 99 0 - 8.8-10.4 QG ARG 66 - QD2 LEU 365 far 0 91 0 - 8.9-12.9 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 9.5-10.9 Violated in 1 structures by 0.01 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.51 A): 1 out of 9 assignments used, quality = 0.97: HG2 GLN 91 + QD2 LEU 65 OK 97 100 100 97 1.6-3.2 1.8/8294=64, 3214=54...(9) QB ARG 66 - QD2 LEU 65 far 0 67 0 - 5.2-6.0 HG LEU 87 - QD2 LEU 65 far 0 67 0 - 5.8-7.1 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 7.2-9.9 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 7.7-8.6 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 8.3-10.4 QB ARG 66 - QD2 LEU 365 far 0 67 0 - 8.6-11.9 HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 9.5-10.8 HB ILE 100 - QD2 LEU 65 far 0 82 0 - 9.6-11.4 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 0 assignments used, quality = 0.00: Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-3.0 168=100, 166/2.1=66...(15) HA LEU 89 - QD2 LEU 65 far 0 82 0 - 5.5-7.0 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 7.4-9.6 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 7.6-9.1 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 9.1-10.9 HA ALA 115 - QD2 LEU 365 far 0 80 0 - 9.9-12.9 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 1 assignment used, quality = 0.00: H LEU 96 - QD2 LEU 65 far 0 62 0 - 5.4-7.4 Violated in 20 structures by 2.85 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 116 + QD1 LEU 62 OK 98 100 100 98 1.7-2.9 1619=54, 1662/978=26...(31) QB ALA 116 + QD1 LEU 362 OK 81 100 88 93 1.9-7.0 1619=45, 8139/3.1=40...(24) HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 6.6-11.1 HG3 GLN 91 - QD1 LEU 362 far 0 63 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.57 A): 0 out of 10 assignments used, quality = 0.00: QB ARG 66 - QD1 LEU 362 far 10 100 10 - 2.2-6.8 QB ARG 66 - QD1 LEU 62 far 0 100 0 - 4.2-6.1 HG LEU 96 - QD1 LEU 62 far 0 89 0 - 6.4-8.6 HB3 PRO 109 - QD1 LEU 62 far 0 60 0 - 7.0-8.6 HG2 GLN 91 - QD1 LEU 62 far 0 85 0 - 7.1-10.0 HG LEU 96 - QD1 LEU 362 far 0 89 0 - 7.3-10.1 HB3 PRO 109 - QD1 LEU 362 far 0 60 0 - 7.7-12.3 HB2 LYS 80 - QD1 LEU 362 far 0 90 0 - 8.2-12.9 HG2 GLN 91 - QD1 LEU 362 far 0 85 0 - 8.3-11.2 HB2 LYS 80 - QD1 LEU 62 far 0 90 0 - 9.3-12.7 Violated in 19 structures by 1.04 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.52 A): 3 out of 18 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 2.2-3.4 2266/2.1=66, 1.8/3791=45...(23) QB GLN 59 + QD1 LEU 362 OK 81 95 93 92 3.1-6.4 2.5/2196=24...(26) QB GLN 59 + QD1 LEU 62 OK 69 95 78 94 2.3-4.5 2.5/2196=26, 3.2/8308=18...(25) HB3 PRO 58 - QD1 LEU 62 far 14 78 18 - 3.8-6.3 HB2 PRO 112 - QD1 LEU 362 far 12 100 13 - 2.5-5.7 QB GLU 67 - QD1 LEU 362 far 4 71 5 - 2.4-9.5 HB3 PRO 58 - QD1 LEU 362 far 0 78 0 - 4.4-10.3 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 5.9-7.8 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.1-7.9 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 6.4-8.8 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 6.5-8.0 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 6.7-11.1 HB2 GLU 60 - QD1 LEU 362 far 0 60 0 - 6.8-7.5 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 7.2-8.8 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 7.6-10.6 HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 7.7-15.0 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 8.0-9.4 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 3.78 A increased from 3.36 A): 4 out of 15 assignments used, quality = 1.00: HA GLU 113 + QD1 LEU 62 OK 99 100 100 99 2.1-3.8 3837=67, 3.0/1274=38...(19) HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 2.6-4.0 4.0=84, 147/2.1=71...(24) HA LEU 62 + QD1 LEU 362 OK 71 93 78 98 3.3-5.7 146=32, 3.0/2271=31...(23) HA GLU 113 + QD1 LEU 362 OK 30 100 35 86 2.3-7.8 3836/2.1=27...(16) HA ARG 66 - QD1 LEU 362 far 0 100 0 - 4.6-9.3 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 5.4-8.3 HD3 PRO 112 - QD1 LEU 62 far 0 97 0 - 5.5-6.7 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 5.9-11.1 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 6.1-7.2 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 6.5-7.9 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 8.6-11.5 HA2 GLY 110 - QD1 LEU 362 far 0 73 0 - 9.7-14.0 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 9.8-11.1 HA LYS 80 - QD1 LEU 362 far 0 100 0 - 9.8-13.7 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 9.9-10.9 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 4 assignments used, quality = 0.00: HB3 SER 111 - QD1 LEU 362 far 0 60 0 - 6.8-11.4 HB3 SER 111 - QD1 LEU 62 far 0 60 0 - 7.3-8.4 HA GLU 90 - QD1 LEU 62 far 0 92 0 - 8.5-10.2 HA GLU 90 - QD1 LEU 362 far 0 92 0 - 9.7-11.8 Violated in 20 structures by 3.31 A. Peak 8307 from fc12no.peaks (7.02, 0.48, 25.37 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.82: * QE PHE 92 + QD1 LEU 62 OK 62 63 100 99 1.6-4.1 2309/2.1=62, ~147=47...(23) QE PHE 92 + QD1 LEU 362 OK 52 63 95 87 2.6-7.0 ~8215=51, 2309/2260=27...(15) QD PHE 50 - QD1 LEU 62 far 0 100 0 - 5.8-8.6 QD PHE 50 - QD1 LEU 362 far 0 100 0 - 6.9-8.6 Violated in 1 structures by 0.00 A. Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 4.71 A increased from 3.96 A): 2 out of 3 assignments used, quality = 0.94: H GLN 59 + QD1 LEU 62 OK 80 83 98 99 3.8-4.7 3.0/2196=40, 842=31...(26) H GLN 59 + QD1 LEU 362 OK 71 83 88 98 3.9-9.2 3.0/2196=37, 842=28...(25) H GLU 53 - QD1 LEU 62 far 0 78 0 - 9.5-11.9 Violated in 0 structures by 0.00 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 5 assignments used, quality = 0.00: H ALA 115 - QD1 LEU 62 far 0 100 0 - 5.0-6.4 H ALA 115 - QD1 LEU 362 far 0 100 0 - 5.6-10.3 H ARG 70 - QD1 LEU 362 far 0 97 0 - 6.7-12.6 H GLY 121 - QD1 LEU 62 far 0 93 0 - 8.8-10.7 H GLY 121 - QD1 LEU 362 far 0 93 0 - 9.2-14.7 Violated in 20 structures by 0.89 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.95 A increased from 4.40 A): 2 out of 6 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 100 100 100 100 3.5-4.9 899/3.2=88, 901/3.2=86...(11) H ALA 63 + QD1 LEU 362 OK 95 100 98 98 1.8-5.4 905=47, 899/2273=40...(11) H GLU 90 - QD1 LEU 62 far 0 76 0 - 7.8-9.2 H GLU 90 - QD1 LEU 362 far 0 76 0 - 8.8-10.8 H HIS 51 - QD1 LEU 62 far 0 100 0 - 8.9-12.4 H THR 56 - QD1 LEU 62 far 0 99 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 8312 from fc12no.peaks (0.26, 0.74, 25.37 ppm; 2.89 A increased from 2.72 A): 1 out of 2 assignments used, quality = 0.64: QD1 LEU 73 + QD1 LEU 84 OK 64 68 100 94 1.5-2.9 2.1/3067=47, 3.2/1933=29...(15) ?HB3 LEU 73 - QD1 LEU 84 poor 12 36 98 35 2.1-3.1 1635/1636=9, 1777/3067=8...(8) Violated in 2 structures by 0.01 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.52 A): 2 out of 8 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 47 60 100 78 2.1-2.7 1636=30, 4.2/3004=18...(12) HG LEU 87 - QD1 LEU 84 far 0 99 0 - 3.7-4.7 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.3-7.0 HB3 ARG 74 - QD1 LEU 84 far 0 100 0 - 6.2-7.3 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 7.9-9.2 QB ARG 48 - QD1 LEU 84 far 0 83 0 - 9.0-10.2 HG3 PRO 112 - QD1 LEU 384 far 0 85 0 - 9.1-10.5 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 1 assignment used, quality = 0.00: HG2 PRO 112 - QD1 LEU 84 far 0 93 0 - 6.6-7.8 Violated in 20 structures by 3.81 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.84 A increased from 3.08 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 75 + QD1 LEU 84 OK 100 100 100 100 2.5-3.9 2680=69, 1.8/2683=62...(11) HD3 ARG 70 - QD1 LEU 84 far 2 93 3 - 4.0-6.0 QD ARG 74 - QD1 LEU 84 far 0 89 0 - 6.2-7.3 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 9.1-10.2 Violated in 1 structures by 0.00 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 - 3.8-4.5 Violated in 20 structures by 1.16 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.34 A): 0 out of 2 assignments used, quality = 0.00: HB2 SER 111 - QD1 LEU 84 far 0 100 0 - 9.2-11.1 HB2 SER 111 - QD1 LEU 384 far 0 100 0 - 9.4-11.4 Violated in 20 structures by 5.83 A. Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.51 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 82 - QD1 LEU 84 far 0 100 0 - 5.4-6.4 HA LEU 89 - QD1 LEU 84 far 0 96 0 - 8.8-9.5 Violated in 20 structures by 2.52 A. Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - QD1 LEU 84 far 0 87 0 - 6.1-7.3 Violated in 20 structures by 2.67 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 5.17 A increased from 4.35 A): 1 out of 1 assignment used, quality = 0.57: H LEU 87 + QD1 LEU 84 OK 57 60 100 95 4.7-5.3 4.6/3023=55...(6) Violated in 2 structures by 0.02 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.62 A increased from 3.41 A): 2 out of 2 assignments used, quality = 0.99: H ARG 70 + QD1 LEU 84 OK 98 100 100 98 3.2-4.1 2.9/2996=63, 990=41...(13) H LEU 73 + QD1 LEU 84 OK 26 60 48 90 3.7-4.6 4.0/1933=38, 4.8/3067=34...(9) Violated in 1 structures by 0.01 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 0 81 0 - 5.0-5.7 Violated in 20 structures by 1.40 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 0 95 0 - 4.7-5.8 H LEU 65 - QD1 LEU 84 far 0 65 0 - 7.8-8.7 Violated in 20 structures by 1.04 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.48 A): 1 out of 7 assignments used, quality = 1.00: HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.4-6.5 HA ALA 116 - QB ALA 416 far 0 100 0 - 6.6-12.1 HA LEU 65 - QB ALA 416 far 0 99 0 - 7.1-8.0 HA LEU 89 - QB ALA 416 far 0 97 0 - 8.5-11.4 HA LEU 65 - QB ALA 116 far 0 99 0 - 9.4-10.7 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 : 0.838 Average number of used assignments : 1.149 Average rank of reference assignment: 1.006 Peaks with increased upper limit : 1057 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.50 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 9 2 8 H GLY 128 7.940 17 0 3 QA GLY 128 3.838 41 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 4 HB2 PRO 338 2.267 0 0 5 HB3 PRO 338 2.079 1 0 5 QG PRO 338 2.045 1 0 4 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 7 HA2 GLY 339 4.062 0 0 6 HA3 GLY 339 4.211 0 0 6 HA PRO 340 4.693 0 0 3 QB PRO 340 2.736 0 0 9 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 0 0 11 HA GLU 341 4.466 0 0 8 HB2 GLU 341 2.051 0 0 6 HB3 GLU 341 1.796 0 0 6 HG2 GLU 341 2.316 0 0 5 HG3 GLU 341 2.194 0 0 5 H ALA 342 7.875 0 0 9 HA ALA 342 4.059 0 0 7 QB ALA 342 1.443 0 0 7 H ALA 343 7.858 0 0 8 HA ALA 343 4.047 1 0 5 QB ALA 343 1.609 2 0 10 H ARG 344 8.426 0 0 9 HA ARG 344 2.733 0 0 12 HB2 ARG 344 1.502 0 0 10 HB3 ARG 344 0.295 0 0 10 HG2 ARG 344 0.604 0 0 11 HG3 ARG 344 -0.750 0 0 11 HD2 ARG 344 3.183 0 0 8 HD3 ARG 344 2.608 0 0 8 HE ARG 344 8.632 0 0 9 H LEU 345 8.111 0 0 11 HA LEU 345 3.763 0 0 7 HB2 LEU 345 1.756 0 0 9 HB3 LEU 345 1.390 0 0 9 HG LEU 345 1.615 0 0 6 QD1 LEU 345 0.818 0 0 9 QD2 LEU 345 0.728 0 0 9 H ARG 346 7.543 0 0 9 HA ARG 346 3.980 2 0 7 QB ARG 346 1.924 3 0 8 QG ARG 346 1.647 2 0 4 QD ARG 346 3.254 1 0 7 H PHE 347 7.650 0 0 8 HA PHE 347 4.429 0 0 6 HB2 PHE 347 3.273 0 0 11 HB3 PHE 347 3.035 1 0 11 QD PHE 347 7.244 6 0 25 QE PHE 347 7.368 4 0 27 HZ PHE 347 7.180 0 0 10 H ARG 348 8.370 0 0 8 HA ARG 348 3.834 1 0 10 QB ARG 348 1.783 0 0 11 QG ARG 348 1.618 0 0 4 QD ARG 348 2.841 0 0 3 HE ARG 348 9.927 0 0 4 H CYS 349 8.028 0 0 7 HA CYS 349 4.529 0 0 4 HB2 CYS 349 3.081 0 0 4 HB3 CYS 349 2.883 0 0 4 H PHE 350 6.894 0 0 7 HA PHE 350 4.141 7 0 5 HB2 PHE 350 3.259 3 0 8 HB3 PHE 350 2.614 2 0 8 QD PHE 350 7.023 12 1 17 QE PHE 350 7.291 17 1 15 H HIS 351 7.725 2 0 5 HA HIS 351 4.724 0 0 5 HB2 HIS 351 2.961 4 0 5 HB3 HIS 351 2.874 4 0 5 HD2 HIS 351 7.036 2 0 2 H TYR 352 8.296 8 0 8 HA TYR 352 4.101 20 0 8 QB TYR 352 2.784 9 2 14 QD TYR 352 6.816 24 4 21 QE TYR 352 6.541 25 5 21 H GLU 353 8.449 8 0 9 HA GLU 353 4.233 10 0 5 HB2 GLU 353 1.973 9 0 7 HB3 GLU 353 1.791 10 0 7 QG GLU 353 2.152 16 0 11 H GLU 354 8.438 9 0 7 QB GLU 354 2.017 4 0 4 QG GLU 354 2.264 8 0 9 H ALA 355 8.401 8 0 9 QB ALA 355 1.433 9 1 6 H THR 356 7.716 8 1 9 QG2 THR 356 1.283 15 2 15 HA2 GLY 357 4.208 3 3 11 HA3 GLY 357 4.423 3 3 11 HB2 PRO 358 2.393 18 2 19 HB3 PRO 358 2.074 18 4 19 HG2 PRO 358 2.261 10 1 14 HG3 PRO 358 2.195 6 4 14 H GLU 360 8.578 11 2 8 HA GLU 360 4.223 14 2 9 HB2 GLU 360 2.125 22 0 13 HB3 GLU 360 2.004 9 0 13 HG2 GLU 360 2.406 7 0 12 HG3 GLU 360 2.354 10 0 12 H ALA 361 7.789 12 2 11 HA ALA 361 4.316 14 0 11 QB ALA 361 1.893 27 2 19 HA LEU 362 3.781 15 2 14 HA ALA 363 4.101 4 0 6 H GLN 364 8.129 9 1 10 HA GLN 364 4.120 10 1 11 HB2 GLN 364 2.283 6 0 12 HB3 GLN 364 2.140 20 0 12 HG2 GLN 364 2.726 10 0 12 HG3 GLN 364 2.482 10 0 12 HE21 GLN 364 7.652 12 1 8 HE22 GLN 364 6.870 11 1 8 H LEU 365 8.628 14 0 10 HA LEU 365 3.917 2 0 15 HB2 LEU 365 1.946 7 0 17 HB3 LEU 365 1.349 6 0 17 HG LEU 365 0.976 5 0 7 QD1 LEU 365 0.752 19 2 32 QD2 LEU 365 0.598 17 0 32 H ARG 366 8.675 12 0 8 HA ARG 366 3.800 24 0 8 QB ARG 366 1.861 9 1 14 QG ARG 366 1.591 10 1 12 H GLU 367 7.387 13 0 8 HA GLU 367 4.212 10 0 3 QB GLU 367 2.121 17 0 6 HG2 GLU 367 2.374 8 0 10 HG3 GLU 367 2.254 9 0 10 H LEU 368 8.514 23 0 11 HA LEU 368 4.067 5 0 12 HB2 LEU 368 2.162 6 0 11 HB3 LEU 368 1.515 5 0 11 HG LEU 368 2.039 6 0 5 QD1 LEU 368 1.047 14 0 20 QD2 LEU 368 0.967 8 0 20 H CYS 369 8.588 2 0 11 HA CYS 369 3.116 0 0 12 HB2 CYS 369 2.601 3 0 17 HB3 CYS 369 2.508 1 0 17 H ARG 370 7.962 1 0 4 HA ARG 370 3.616 1 0 11 QB ARG 370 1.978 7 0 11 HG2 ARG 370 1.745 1 0 9 HG3 ARG 370 1.528 4 0 9 HD2 ARG 370 3.228 1 0 11 HD3 ARG 370 3.164 4 0 11 H GLN 371 8.308 4 0 9 HA GLN 371 3.978 4 0 7 QB GLN 371 2.140 4 0 6 HG2 GLN 371 2.706 3 0 10 HG3 GLN 371 2.449 3 0 10 HE21 GLN 371 7.863 5 0 8 HE22 GLN 371 6.725 5 0 8 H TRP 372 7.345 0 0 9 HA TRP 372 4.888 0 0 7 HB2 TRP 372 3.321 0 0 10 HB3 TRP 372 2.763 0 0 10 HD1 TRP 372 7.177 0 0 6 HE3 TRP 372 7.113 0 0 10 HE1 TRP 372 10.324 0 0 2 HZ3 TRP 372 7.099 0 0 16 HZ2 TRP 372 7.364 0 0 10 HH2 TRP 372 7.397 0 0 14 H LEU 373 7.992 0 0 10 HA LEU 373 3.235 0 0 6 HB2 LEU 373 1.257 0 0 14 HB3 LEU 373 0.972 1 0 14 HG LEU 373 0.790 0 0 10 QD1 LEU 373 0.281 2 0 29 QD2 LEU 373 -0.640 0 0 29 H ARG 374 8.350 0 0 9 HA ARG 374 4.132 0 0 11 HB2 ARG 374 1.921 0 0 6 HB3 ARG 374 1.798 0 0 6 QG ARG 374 1.586 0 0 5 QD ARG 374 3.195 0 0 4 HA PRO 375 4.349 0 0 5 QB PRO 375 2.088 1 0 13 QG PRO 375 1.986 1 0 10 HD2 PRO 375 3.999 3 0 13 HD3 PRO 375 3.178 2 0 13 H GLU 376 9.829 0 0 13 HA GLU 376 4.193 0 0 3 QB GLU 376 1.990 0 0 6 HG2 GLU 376 2.387 0 0 6 HG3 GLU 376 2.284 0 0 6 H VAL 377 7.781 0 0 9 HA VAL 377 4.425 0 0 4 HB VAL 377 2.191 0 0 5 QG1 VAL 377 0.901 0 0 15 QG2 VAL 377 0.884 0 0 15 H ARG 378 8.027 0 0 10 HA ARG 378 4.631 0 0 6 HB2 ARG 378 1.703 0 0 15 HB3 ARG 378 1.528 0 0 15 HG2 ARG 378 1.769 0 0 10 HG3 ARG 378 1.479 0 0 10 HD2 ARG 378 3.063 0 0 9 HD3 ARG 378 2.772 0 0 9 H SER 379 8.542 0 0 8 HA SER 379 4.445 1 0 5 HB2 SER 379 4.445 1 0 7 HB3 SER 379 3.996 3 0 7 H LYS 380 9.093 7 0 12 HA LYS 380 3.790 1 0 14 HB2 LYS 380 1.873 6 0 10 HB3 LYS 380 1.498 7 0 10 HG2 LYS 380 1.622 2 0 11 HG3 LYS 380 1.168 2 0 11 QD LYS 380 1.742 6 0 9 HE2 LYS 380 3.081 9 0 10 HE3 LYS 380 2.984 5 0 10 H GLU 381 8.707 13 0 9 HA GLU 381 3.833 6 0 6 HB2 GLU 381 2.013 14 0 5 HB3 GLU 381 1.939 14 0 5 HG2 GLU 381 2.417 8 0 5 HG3 GLU 381 2.220 4 0 5 H GLN 382 7.849 11 0 10 HA GLN 382 3.952 8 0 5 QB GLN 382 1.998 2 0 7 QG GLN 382 2.445 3 0 7 H MET 383 8.241 0 0 11 HA MET 383 3.662 0 0 11 HB2 MET 383 2.220 0 0 17 HB3 MET 383 1.664 0 0 17 HG2 MET 383 2.595 0 0 16 HG3 MET 383 2.149 0 0 16 QE MET 383 1.774 2 0 20 H LEU 384 8.048 1 0 11 HA LEU 384 3.763 1 0 15 QB LEU 384 1.756 5 0 12 HG LEU 384 1.819 1 0 4 QD1 LEU 384 0.738 6 0 29 H GLU 385 7.872 6 0 9 HA GLU 385 4.073 3 0 11 QB GLU 385 2.122 5 0 9 HG2 GLU 385 2.390 2 0 6 HG3 GLU 385 2.259 0 0 6 H LEU 386 7.190 2 0 13 HA LEU 386 4.190 1 0 8 HB2 LEU 386 1.765 0 0 7 HB3 LEU 386 1.338 0 0 7 HG LEU 386 1.806 0 0 12 QD1 LEU 386 0.667 0 0 20 QD2 LEU 386 0.888 1 0 20 H LEU 387 7.569 0 0 15 HA LEU 387 4.495 0 0 10 HB2 LEU 387 2.327 0 0 16 HB3 LEU 387 1.690 0 0 16 HG LEU 387 1.809 0 0 14 QD1 LEU 387 0.738 6 0 36 QD2 LEU 387 0.999 3 0 36 H VAL 388 8.961 1 0 9 HA VAL 388 3.716 3 0 14 HB VAL 388 2.323 4 0 12 QG1 VAL 388 0.905 23 3 36 QG2 VAL 388 1.112 14 0 36 H LEU 389 8.509 7 0 11 HA LEU 389 3.935 6 0 14 HB2 LEU 389 2.266 2 0 10 HB3 LEU 389 1.333 2 0 10 HG LEU 389 1.732 1 0 6 QD1 LEU 389 0.814 5 0 19 QD2 LEU 389 0.736 12 0 19 H GLU 390 7.747 1 0 11 HA GLU 390 4.037 2 0 6 QB GLU 390 2.471 0 0 5 QG GLU 390 2.139 0 0 5 H GLN 391 7.918 2 0 7 HA GLN 391 3.969 1 0 5 QB GLN 391 1.685 0 0 15 HG2 GLN 391 1.838 0 0 10 HG3 GLN 391 1.279 0 0 10 HE21 GLN 391 6.673 3 0 13 HE22 GLN 391 6.443 1 0 13 H PHE 392 9.154 7 0 11 HA PHE 392 3.992 5 2 8 HB2 PHE 392 3.102 3 0 18 HB3 PHE 392 3.051 8 2 18 QD PHE 392 6.917 17 3 22 HZ PHE 392 6.891 15 2 12 H LEU 393 8.134 5 0 8 HA LEU 393 3.752 4 0 12 HB2 LEU 393 1.930 0 0 7 HB3 LEU 393 1.369 0 0 7 HG LEU 393 1.996 1 0 6 QD1 LEU 393 0.933 7 0 20 QD2 LEU 393 0.796 11 0 20 H GLY 394 7.775 4 0 9 HA2 GLY 394 3.757 1 0 7 HA3 GLY 394 3.788 1 0 7 H ALA 395 7.614 3 0 8 HA ALA 395 4.497 1 0 9 QB ALA 395 1.612 25 3 22 H LEU 396 6.934 7 0 12 HA LEU 396 4.066 11 0 10 HB2 LEU 396 1.544 5 0 20 HB3 LEU 396 0.918 7 1 20 HG LEU 396 1.874 5 0 14 QD1 LEU 396 0.540 14 0 34 QD2 LEU 396 -0.073 24 9 34 HA PRO 397 4.765 3 0 4 HB2 PRO 397 2.582 2 0 13 HB3 PRO 397 2.034 1 0 13 HG2 PRO 397 2.284 4 0 12 HG3 PRO 397 2.099 4 0 12 HD2 PRO 397 3.818 7 0 15 HD3 PRO 397 3.236 11 0 15 HA PRO 398 4.161 1 0 6 HB2 PRO 398 2.399 0 0 6 HB3 PRO 398 1.988 0 0 6 HG2 PRO 398 2.187 0 0 8 HG3 PRO 398 2.101 0 0 8 HD2 PRO 398 3.897 0 0 10 HD3 PRO 398 3.835 0 0 10 H GLU 399 9.547 0 0 13 HA GLU 399 4.151 0 0 4 QB GLU 399 2.045 0 0 6 QG GLU 399 2.338 2 0 13 H ILE 400 7.361 1 0 12 HA ILE 400 4.010 2 0 10 HB ILE 400 1.815 4 0 13 QG2 ILE 400 0.898 10 0 19 HG12 ILE 400 1.577 5 0 14 HG13 ILE 400 1.165 2 0 14 QD1 ILE 400 0.878 17 0 20 H GLN 401 8.498 3 0 10 HA GLN 401 3.561 3 0 13 HB2 GLN 401 2.056 0 0 11 HB3 GLN 401 1.950 0 0 11 HG2 GLN 401 2.374 4 0 13 HG3 GLN 401 2.052 1 0 13 HE21 GLN 401 7.621 4 0 10 HE22 GLN 401 6.714 4 0 10 H ALA 402 8.082 1 0 7 HA ALA 402 4.132 0 0 6 QB ALA 402 1.446 0 0 4 H ARG 403 7.356 1 0 10 HA ARG 403 4.182 1 0 6 HB2 ARG 403 1.995 0 0 13 HB3 ARG 403 1.916 0 0 13 HG2 ARG 403 1.833 0 0 10 HG3 ARG 403 1.744 0 0 10 QD ARG 403 3.244 0 0 9 H VAL 404 7.966 1 0 10 HA VAL 404 3.797 1 0 15 HB VAL 404 1.965 2 0 15 QQG VAL 404 0.870 10 0 35 H GLN 405 8.577 1 0 9 HA GLN 405 3.973 0 0 6 QB GLN 405 2.094 0 0 10 QG GLN 405 2.400 0 0 7 HE21 GLN 405 7.257 1 0 6 HE22 GLN 405 6.696 0 0 6 H GLY 406 8.067 0 0 4 QA GLY 406 3.951 0 0 2 H GLN 407 7.462 0 0 6 HA GLN 407 4.327 1 0 3 QB GLN 407 2.299 0 0 14 QG GLN 407 2.438 0 0 11 HE21 GLN 407 7.486 2 0 8 HE22 GLN 407 6.899 4 0 8 H ARG 408 8.017 0 0 7 HA ARG 408 4.315 1 0 8 HB2 ARG 408 1.764 0 0 6 HB3 ARG 408 1.710 0 0 6 QG ARG 408 1.528 0 0 5 HD2 ARG 408 3.271 0 0 5 HD3 ARG 408 3.145 0 0 5 HA PRO 409 4.462 3 0 5 HB2 PRO 409 1.990 2 0 19 HB3 PRO 409 1.886 1 0 19 HG2 PRO 409 2.105 0 0 14 HG3 PRO 409 1.749 1 0 14 HD2 PRO 409 3.661 1 0 11 HD3 PRO 409 3.599 1 0 11 H GLY 410 8.920 1 0 11 HA2 GLY 410 3.819 1 0 5 HA3 GLY 410 4.280 0 0 5 H SER 411 7.454 6 0 15 HA SER 411 5.020 1 0 10 HB2 SER 411 4.309 3 0 9 HB3 SER 411 3.993 4 0 9 HA PRO 412 3.979 15 0 11 HB2 PRO 412 2.097 14 2 16 HB3 PRO 412 1.908 9 0 16 HG2 PRO 412 2.536 13 0 15 HG3 PRO 412 1.822 12 0 15 HD2 PRO 412 4.133 8 0 17 HD3 PRO 412 3.806 6 0 17 H GLU 413 8.930 15 2 16 HB2 GLU 413 2.016 15 0 11 HB3 GLU 413 1.918 15 0 11 HG3 GLU 413 2.224 10 2 9 H GLU 414 7.829 7 0 11 HA GLU 414 4.087 11 0 6 QB GLU 414 2.113 6 0 10 HG2 GLU 414 2.390 4 0 13 HG3 GLU 414 2.270 5 0 13 H ALA 415 7.947 12 0 9 HA ALA 415 3.936 13 0 12 QB ALA 415 1.405 12 0 18 H ALA 416 8.507 24 2 8 HA ALA 417 4.241 11 2 9 QB ALA 417 1.522 12 3 12 H LEU 418 7.833 6 0 10 HA LEU 418 4.192 2 0 7 HB2 LEU 418 2.120 0 0 16 HB3 LEU 418 1.466 1 0 16 HG LEU 418 1.934 4 0 10 QD1 LEU 418 0.930 9 0 29 QD2 LEU 418 0.913 9 0 29 H VAL 419 7.903 7 0 15 HA VAL 419 3.487 5 0 10 HB VAL 419 2.270 2 0 8 QG1 VAL 419 1.094 14 0 32 QG2 VAL 419 0.982 18 0 32 H ASP 420 8.391 5 0 8 HA ASP 420 4.562 2 0 9 HB2 ASP 420 2.804 7 1 12 HB3 ASP 420 2.719 7 1 12 H GLY 421 7.966 9 0 6 QA GLY 421 3.976 6 0 3 H LEU 422 7.645 4 0 9 HA LEU 422 4.310 2 0 7 HB2 LEU 422 1.848 3 0 11 HB3 LEU 422 1.569 1 0 11 HG LEU 422 1.934 5 0 8 QD1 LEU 422 0.867 4 0 29 QD2 LEU 422 0.866 5 0 29 H ARG 423 7.804 4 0 11 HA ARG 423 4.326 1 0 8 QB ARG 423 1.973 0 0 7 HG2 ARG 423 1.822 4 0 8 HG3 ARG 423 1.753 3 0 8 QD ARG 423 3.322 7 0 10 H ARG 424 8.002 1 0 7 HA ARG 424 4.366 1 0 5 HB2 ARG 424 1.897 0 0 5 HB3 ARG 424 1.799 0 0 5 QG ARG 424 1.680 1 0 4 QD ARG 424 3.221 1 0 3 H GLU 425 8.249 0 0 5 HA GLU 425 4.588 1 0 6 HB2 GLU 425 2.058 3 0 4 HB3 GLU 425 1.935 4 0 4 QG GLU 425 2.304 4 0 5 HA PRO 426 4.437 0 0 3 HB2 PRO 426 2.312 0 0 6 HB3 PRO 426 1.981 1 0 6 QG PRO 426 2.067 0 0 5 HD2 PRO 426 3.822 0 0 6 HD3 PRO 426 3.732 0 0 6 H GLY 427 8.491 0 0 6 QA GLY 427 3.967 0 0 2 H GLY 428 7.940 1 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 : 4776 unassigned : 512 in n15no.peaks : 121 in c13no.peaks : 255 in c13ar.peaks : 55 in fc12no.peaks : 81 with diagonal assignment : 501 Cross peaks: with off-diagonal assignment : 4275 with unique assignment : 3273 with short-range assignment |i-j|<=1: 2839 with medium-range assignment 1<|i-j|<5 : 717 with long-range assignment |i-j|>=5: 719 Comparison with reference assignment: Cross peaks with reference assignment : 635 with identical reference assignment : 487 with compatible reference assignment : 633 with incompatible reference assignment : 2 with additional reference assignment : 1 with additional assignment : 3640