Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 116 + H ALA 116 OK 100 100 - 100 H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 123 + H ARG 123 OK 100 100 - 100 H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 104 + H VAL 104 OK 100 100 - 100 H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 101 + H GLN 101 OK 100 100 - 100 H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 1.5-4.4 1789=86, 2.1/1928=72, 1783/3.0=64, 2.1/1936=59...(30) Violated in 13 structures by 0.25 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 8 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 2.6-3.6 3.6=100 HA LEU 62 - H GLU 67 poor 17 60 28 - 4.2-7.5 HD3 PRO 112 - H GLU 67 far 2 100 3 - 5.4-14.9 HA GLU 113 - H GLU 67 far 0 96 0 - 5.8-15.8 HA GLU 81 - H GLU 67 far 0 76 0 - 6.8-20.6 HA ARG 48 - H GLU 67 far 0 73 0 - 6.9-12.1 HA LYS 80 - H GLU 67 far 0 83 0 - 7.2-17.7 HA2 GLY 110 - H GLU 67 far 0 98 0 - 8.3-17.7 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 2 assignments used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 2.8-3.6 3.6=100 HA CYS 49 - H GLY 39 far 2 100 3 - 4.6-20.2 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 4 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.7-2.8 3.0=100 HA LEU 87 - H GLU 41 far 0 89 0 - 8.1-18.1 HA PRO 109 - H VAL 104 far 0 72 0 - 8.2-12.1 HA PRO 109 - H VAL 404 far 0 72 0 - 8.8-88.3 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.5 3.6=100 HA LEU 87 - H ALA 42 far 0 78 0 - 6.7-19.1 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + H ALA 43 OK 89 92 100 97 2.3-3.0 1655/2.9=56, 123=48, 160/129=32, 579/4.6=29...(17) Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.4-3.0 124=91, 4.6/710=40, 125/127=37, 130/128=36...(20) H LEU 62 - H GLU 54 far 0 81 0 - 6.7-10.5 H GLN 64 - H GLU 54 far 0 81 0 - 7.4-12.9 H LEU 93 - H ARG 44 far 0 98 0 - 10.0-23.6 Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: H ALA 43 + H ARG 44 OK 99 99 100 99 2.3-3.0 121=91, 2.9/1655=55, 129/128=30, 4.6/579=26...(17) H ALA 42 + H ARG 44 OK 87 97 98 93 3.6-4.7 579=50, 3.6/128=42, 4.6/121=31, 1654/3.6=22...(11) HE21 GLN 71 - H ARG 44 far 0 100 0 - 6.0-11.4 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.98: H ARG 44 + H LEU 45 OK 98 98 100 100 2.4-3.0 122=78, 160/130=36, 710/4.6=35, 709/4.8=26...(20) Violated in 0 structures by 0.00 A. Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 1.8-2.9 126=98, 664/684=47, 667/4.0=39, 665/685=36...(19) H LEU 87 - H LEU 45 far 0 87 0 - 8.1-15.3 Violated in 0 structures by 0.00 A. Peak 126 from n15no.peaks (8.11, 7.54, 118.02 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + H ARG 46 OK 100 100 100 100 1.8-2.9 125=86, 684/664=43, 4.0/667=36, 685/665=33...(18) Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.91: H ARG 44 + H ARG 46 OK 91 92 100 99 3.9-4.4 3.0/663=58, 4.6/126=55, 3.6/1653=36, 3.6/1576=34...(19) Violated in 0 structures by 0.00 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.89: HA GLU 41 + H ARG 44 OK 89 99 95 95 3.0-5.8 130/124=44, 3.6/579=42, 129/121=39, 52/647=34...(10) HA LEU 87 - H ARG 44 far 6 78 8 - 4.7-15.6 HA ALA 95 - H GLU 54 far 5 53 10 - 4.8-20.6 HA ALA 95 - H GLU 354 far 0 53 0 - 8.7-87.4 Violated in 8 structures by 0.29 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.90: HA GLU 41 + H ALA 43 OK 90 92 100 98 3.5-5.2 160/121=69, 5.0/698=57, 5.3/740=43, 6.9=30...(9) HA LEU 87 - H ALA 43 far 2 93 3 - 4.0-17.8 Violated in 5 structures by 0.12 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.75: HA GLU 41 + H LEU 45 OK 75 100 88 86 3.3-7.3 160/124=63, 5.4/680=20, 650/7.8=17, 5.0/687=17...(8) HA LEU 87 - H LEU 45 far 2 65 3 - 5.8-16.0 Violated in 10 structures by 0.45 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 2.1-4.2 4.6=82, 2.4/674=81, 2.4/675=80, 101/3.0=75...(14) HE21 GLN 105 - H PHE 347 far 0 85 0 - 9.9-78.4 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 99 100 100 2.3-3.0 136=91, 4.1/674=44, 4.1/675=43, 4.3/131=36...(13) 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 2.7-2.9 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 8 assignments used, quality = 0.95: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.4-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 75 80 95 98 3.1-5.5 3.6/121=56, 2.9/579=54, 5.0/1655=38, 1579=34...(14) HA LEU 96 - H GLU 54 poor 10 95 30 37 3.7-19.4 3343/6.4=19, 3344/4.4=10, 3.8/711=9, 5.0/716=6 HA LEU 68 - H ARG 44 far 9 72 13 - 3.9-8.4 HA2 GLY 39 - H ARG 44 far 2 78 3 - 3.5-8.5 HA LEU 96 - H GLU 354 far 0 95 0 - 6.7-91.5 HA GLU 90 - H ARG 44 far 0 69 0 - 8.8-19.5 HA GLU 90 - H GLU 54 far 0 90 0 - 9.3-17.9 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + H ARG 48 OK 95 96 100 100 2.4-3.1 138=96, 762/3.3=48, 4.3/747=40, 759/1958=30...(12) Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.3-3.0 132=99, 674/4.1=47, 675/4.1=46, 131/4.3=38...(13) Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 1.9-3.9 4.3=100 HE21 GLN 105 - H ARG 348 far 0 99 0 - 7.8-79.7 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 = 0.97: H ARG 48 + H CYS 49 OK 97 100 100 97 2.4-3.1 135=77, 3.3/762=44, 747/4.3=34, 1958/759=27...(11) Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 1.6-2.7 141=100, 3.0/756=34, 4.4/761=32, 773/760=31...(13) QD PHE 92 - H CYS 49 far 0 71 0 - 9.7-18.4 Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.5-4.6 143=94, 796/3.0=83, 4.6/775=50, 781/2021=49...(14) H GLU 90 - H PHE 50 far 0 76 0 - 6.0-18.7 H GLU 90 - H PHE 350 far 0 76 0 - 9.9-89.1 Violated in 20 structures by 0.41 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 1.6-2.7 139=98, 756/3.0=34, 761/4.4=32, 760/773=31...(13) 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 4 assignments used, quality = 1.00: HD2 HIS 51 + H HIS 51 OK 98 100 100 98 2.7-5.3 320=71, 4.0/784=50, 4.0/782=49, 69/796=33...(11) QD PHE 50 + H HIS 51 OK 97 97 100 100 1.8-3.2 75=92, 81/796=71, 2.5/781=57, 4.5/140=38...(14) QE PHE 92 - H HIS 51 far 0 92 0 - 7.9-19.4 QE PHE 92 - H HIS 351 far 0 92 0 - 8.7-66.6 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.5-4.6 140=100, 3.0/796=84, 775/4.6=52, 2021/781=51...(14) QD PHE 92 - H HIS 51 far 0 71 0 - 6.6-19.5 HE22 GLN 64 - H HIS 51 far 0 78 0 - 6.7-10.0 QD PHE 92 - H HIS 351 far 0 71 0 - 7.5-68.4 Violated in 20 structures by 0.33 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 2 assignments used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 2.9-3.4 3.6=100 HA PRO 38 - H PHE 50 far 0 99 0 - 9.4-21.3 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.3-2.9 3.0=100 HA PRO 38 - H CYS 49 far 0 93 0 - 8.3-20.0 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 4.1-4.5 4.6=100 H GLU 90 - H TYR 52 far 0 87 0 - 7.0-18.4 H ALA 63 - H TYR 52 far 0 100 0 - 7.5-11.3 H THR 56 - H TYR 52 far 0 95 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 3.7-4.2 2.1/791=90, 62=81, 41/2.9=76, 246/1727=53...(15) Violated in 7 structures by 0.01 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 1.8-2.8 41/2073=83, 4.8=77, 62/4.6=51, 2088/801=49...(15) 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 = 0.92: HA HIS 51 + H TYR 52 OK 92 100 100 93 2.1-2.3 3.6=70, 3.0/790=39, 1718/1727=34, 5.2/791=21...(7) Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 3 out of 4 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 95 100 95 100 2.0-6.2 4.0/790=67, 4.6/151=66, 320/4.6=52, 5.9=51...(11) QD PHE 50 + H TYR 52 OK 92 92 100 100 3.1-4.8 278/1727=74, 75/4.6=54, 5.9/151=45, ~262=44...(15) QE PHE 92 + H TYR 52 OK 52 97 68 79 4.9-17.5 160/1727=63, 109/6.5=33, 2070/2.9=16 QE PHE 92 - H TYR 352 far 0 97 0 - 6.6-68.4 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: H THR 56 + H ALA 55 OK 100 100 100 100 2.3-3.1 154=96, 1707/2.9=65, 4.0/812=38, 2186/3.6=35...(14) H HIS 51 - H ALA 55 far 0 100 0 - 8.4-10.4 H ALA 63 - H ALA 55 far 0 99 0 - 9.2-12.3 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 2 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.3-3.1 153=100, 2.9/1707=66, 812/4.0=39, 3.6/2186=37...(14) H ASP 120 - H THR 56 far 0 97 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 3 out of 3 assignments used, quality = 1.00: HA ALA 55 + H THR 56 OK 96 100 100 96 3.0-3.6 3.6=61, 2.1/1707=50, 2.9/153=35, 2114/818=23...(10) HB THR 56 + H THR 56 OK 93 97 100 96 2.5-3.5 110/3.0=57, 2.1/818=44, 2119=44, ~111=20...(11) HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.95: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.4-2.9 2.9=100 HA GLU 53 + H ALA 55 OK 54 60 100 90 3.1-3.6 3.0/810=33, 3905=30, 721/4.6=26, 5.3/808=22...(11) HB THR 56 - H ALA 55 poor 19 63 30 - 4.4-6.2 HA THR 56 - H ALA 55 far 0 98 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-3.0 2.9=100 HA PRO 126 - H GLY 57 far 0 100 0 - 9.3-22.5 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 2 assignments used, quality = 0.99: H GLU 54 + H GLY 57 OK 96 100 98 99 4.2-5.3 3.0/2185=63, 4.4/825=51, 5.8/826=44, 3.3/822=32...(11) H GLU 53 + H GLY 57 OK 86 98 93 94 3.2-6.4 5.6/2185=38, 2120/4.4=30, 6.6/400=30, 6.8/825=30...(10) Violated in 4 structures by 0.02 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.70: HA GLU 41 + H ARG 44 OK 70 79 95 93 3.0-5.8 3.6/579=44, 130/124=40, 129/121=38, 52/54=35...(10) HA ALA 95 - H GLU 54 far 4 76 5 - 4.8-20.6 HA LEU 87 - H ARG 44 far 3 60 5 - 4.7-15.6 HA ALA 95 - H GLU 354 far 0 76 0 - 8.7-87.4 Violated in 11 structures by 0.39 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.97: H LEU 62 + H GLN 59 OK 97 97 100 100 3.7-4.7 877/2.9=82, 173/162=69, 883/838=59, 2214/3.2=58...(19) H GLN 64 - H GLN 59 far 0 100 0 - 7.1-8.6 H LEU 93 - H GLN 59 far 0 100 0 - 7.4-12.6 Violated in 0 structures by 0.00 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.98: H ALA 61 + H GLN 59 OK 98 98 100 100 3.3-4.8 172/4.7=52, 872/3.5=52, 173/161=48, 891/837=31...(21) H GLY 94 - H GLN 59 far 0 76 0 - 7.7-13.9 H ARG 123 - H GLN 59 far 0 99 0 - 8.7-13.1 Violated in 11 structures by 0.16 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 2 out of 5 assignments used, quality = 0.99: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.6-5.6 829/835=77, 1.7/164=77, 3.9/837=76, 165=71...(17) H GLY 57 + H GLN 59 OK 60 97 63 100 4.0-6.5 2.9/170=66, 4.8/832=53, 4.8/834=51, 398/4.7=41...(14) HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.0-9.8 H LEU 122 - H GLN 59 far 0 87 0 - 8.6-11.5 H ALA 95 - H GLN 59 far 0 95 0 - 9.9-12.6 Violated in 2 structures by 0.04 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.97: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 1.4-4.3 3.5/835=78, 3.9/837=78, 867/2.9=66, 1.7/165=64...(20) QD PHE 92 - H GLN 59 far 17 99 18 - 5.2-8.0 QD PHE 92 - H GLN 359 far 2 99 3 - 6.1-65.3 H LEU 96 - H GLN 59 far 0 97 0 - 9.1-12.0 HE22 GLN 107 - H GLN 59 far 0 73 0 - 9.9-17.2 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 5 assignments used, quality = 0.98: H GLN 59 + HE21 GLN 59 OK 97 100 98 100 1.6-5.6 835/829=70, 837/3.9=68, 164/1.7=66, 2219/3.5=57...(17) H ALA 116 + HE21 GLN 59 OK 36 97 38 99 4.6-8.2 2.9/850=73, ~856=47, 1693/849=43, 978/852=37...(15) H LEU 89 - HE21 GLN 359 far 0 95 0 - 7.7-79.5 H ALA 116 - HE21 GLN 359 far 0 97 0 - 9.0-87.2 H GLN 101 - HE21 GLN 59 far 0 100 0 - 10.0-15.5 Violated in 2 structures by 0.05 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H GLY 57 - HE22 GLN 59 far 2 100 3 - 3.9-9.6 H LEU 122 - HE22 GLN 59 far 0 71 0 - 7.2-12.6 HE21 GLN 101 - HE22 GLN 59 far 0 100 0 - 8.5-14.9 H ALA 95 - HE22 GLN 59 far 0 99 0 - 8.9-14.7 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 100 100 100 100 1.4-4.3 164=82, 835/3.5=72, 837/3.9=72, 2.9/867=61...(21) H ALA 116 + HE22 GLN 59 OK 63 97 65 100 3.9-7.9 2.9/856=75, ~850=52, ~1658=47, 978/857=40...(17) H ALA 116 - HE22 GLN 359 far 0 97 0 - 8.0-88.9 H LEU 89 - HE22 GLN 359 far 0 95 0 - 8.3-81.2 H GLN 101 - HE22 GLN 59 far 0 100 0 - 8.3-14.4 H LEU 89 - HE22 GLN 59 far 0 95 0 - 10.0-15.2 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 4 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 6.4-9.7 QD PHE 92 - HE21 GLN 359 far 0 92 0 - 6.7-62.8 H LEU 96 - HE21 GLN 59 far 0 100 0 - 8.7-13.7 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.91: HA3 GLY 57 + H GLN 59 OK 91 92 100 99 3.5-5.0 3.7/832=66, 3.7/834=62, 5.6/836=43, 1.8/831=38...(9) HA PRO 126 - H GLN 59 far 0 100 0 - 9.3-21.9 Violated in 8 structures by 0.07 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 3.2-4.2 175=93, 177/172=76, 877/3.6=63, 882/1671=60...(16) H GLN 64 - H GLU 60 far 8 78 10 - 5.0-7.1 H LEU 93 - H GLU 60 far 0 65 0 - 8.7-14.1 Violated in 0 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 99 2.4-2.9 174=87, 2252/862=36, 2.9/1671=35, 177/175=33...(13) H GLY 94 - H GLU 60 far 0 78 0 - 7.9-15.1 Violated in 0 structures by 0.00 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 2.4-2.8 177=100, 882/2.9=55, 176/178=47, 175/172=35...(23) H GLN 64 - H ALA 61 far 5 100 5 - 4.6-5.5 H LEU 93 - H ALA 61 far 0 98 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.4-2.9 172=99, 1671/2.9=39, 862/4.1=38, 175/177=37...(13) Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.98: H GLU 60 + H LEU 62 OK 98 98 100 100 3.2-4.2 171=77, 172/177=72, 3.6/877=61, 1671/882=60...(16) H CYS 69 - H LEU 62 far 0 100 0 - 9.2-12.0 Violated in 3 structures by 0.01 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 6 assignments used, quality = 0.99: H ALA 63 + H LEU 62 OK 99 100 100 99 2.0-2.7 179=51, 178/177=45, 899/883=43, 901/885=39...(19) H ALA 117 - H LEU 62 far 0 60 0 - 4.8-10.1 H THR 56 - H LEU 62 far 0 92 0 - 6.1-8.6 H GLU 90 - H LEU 62 far 0 90 0 - 6.4-13.3 H HIS 51 - H LEU 62 far 0 99 0 - 7.3-10.2 H GLU 90 - H LEU 362 far 0 90 0 - 9.4-85.2 Violated in 0 structures by 0.00 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 3 assignments used, quality = 1.00: H ALA 61 + H LEU 62 OK 100 100 100 100 2.4-2.8 173=84, 2.9/882=50, 178/176=42, 172/175=31...(23) H GLY 94 - H LEU 362 far 0 92 0 - 9.6-87.0 H GLY 94 - H LEU 62 far 0 92 0 - 9.7-11.8 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 2 assignments used, quality = 0.89: H ALA 61 + H ALA 63 OK 89 99 100 90 3.7-4.2 177/176=51, 3.6/389=42, 6.7/899=12, 6.7/901=12...(13) H GLY 94 - H ALA 63 far 0 78 0 - 9.9-13.5 Violated in 20 structures by 0.71 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 98 100 100 98 2.0-2.7 176=72, 177/178=35, 883/899=34, 885/901=30...(18) H GLN 64 + H ALA 63 OK 96 99 100 96 2.1-3.0 180=69, 911/900=43, 907/895=18, 393/3.0=17...(21) H LEU 93 - H ALA 363 far 0 97 0 - 9.1-89.2 H LEU 93 - H ALA 63 far 0 97 0 - 9.6-12.6 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 6 assignments used, quality = 0.96: H ALA 63 + H GLN 64 OK 96 99 100 97 2.1-3.0 900/911=54, 179=48, 895/907=24, 202/201=22...(21) H GLU 90 - H GLN 64 far 0 97 0 - 6.8-14.1 H HIS 51 - H GLN 64 far 0 97 0 - 7.3-10.1 H ALA 117 - H GLN 64 far 0 73 0 - 8.3-14.0 H THR 56 - H GLN 64 far 0 83 0 - 8.5-11.0 H GLU 90 - H GLN 364 far 0 97 0 - 10.0-88.9 Violated in 0 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 2 out of 2 assignments used, quality = 0.92: H LEU 65 + H GLN 64 OK 82 83 100 99 2.1-2.8 201=60, 931/909=35, 934/911=31, 2352/908=29...(21) H ARG 66 + H GLN 64 OK 54 65 93 89 3.3-5.3 2319/3.6=28, 4.6/201=23, 208=22, 1698/911=17...(18) 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 4 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 64 far 0 76 0 - 8.1-20.6 HZ PHE 92 - HE21 GLN 364 far 0 76 0 - 9.5-90.0 H PHE 50 - HE21 GLN 64 far 0 68 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.22: HB THR 56 + HE22 GLN 64 OK 22 97 23 99 2.3-7.6 2.1/1770=72, ~1772=61, 2105/923=50, ~919=50...(9) HA ALA 55 - HE22 GLN 64 far 2 100 3 - 4.5-12.6 HA THR 56 - HE22 GLN 64 far 2 65 3 - 4.4-8.9 Violated in 19 structures by 1.99 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 2 out of 3 assignments used, quality = 0.76: HA ALA 61 + HE21 GLN 64 OK 61 63 98 99 1.9-5.9 2349/3.5=59, 2329/912=54, 2330/4.6=43, 5.9/916=33...(14) HB THR 56 + HE21 GLN 64 OK 40 100 40 100 3.5-8.8 184/1.7=76, 2.1/919=70, 2105/914=56, ~1770=53...(10) HA ALA 55 - HE21 GLN 64 far 2 98 3 - 5.5-13.8 Violated in 0 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 = 0.96: QD PHE 92 + H LEU 62 OK 91 96 95 100 3.6-11.0 2.2/187=71, 147/888=65, 1852/3.0=59, 2395/887=54...(12) HE22 GLN 59 + H LEU 62 OK 62 90 70 98 4.1-7.7 867/877=50, 3.9/2214=48, 857/889=46, 856/1661=46...(9) QD PHE 92 - H LEU 362 far 5 96 5 - 2.8-68.8 H LEU 96 - H LEU 62 far 0 100 0 - 7.4-12.5 H LEU 96 - H LEU 362 far 0 100 0 - 8.5-90.6 Violated in 7 structures by 0.24 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.84: QE PHE 92 + H LEU 62 OK 84 99 85 100 3.0-12.4 166/888=67, 132=52, 162/1661=47, 110/875=46...(16) QE PHE 92 - H LEU 362 far 2 99 3 - 2.7-69.5 HD2 HIS 51 - H LEU 62 far 0 83 0 - 7.6-13.2 Violated in 9 structures by 0.68 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.8-5.1 907/912=76, 908/3.5=74, 909/4.6=61, 911/917=58...(17) H LEU 62 + HE21 GLN 64 OK 78 97 83 98 4.0-6.6 880/3.5=58, 879/912=45, 3.6/185=36, 5.9/917=33...(14) HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 8.2-15.1 Violated in 2 structures by 0.03 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H ALA 43 - HE22 GLN 71 far 0 96 0 - 4.8-12.7 H ALA 42 - HE22 GLN 71 far 0 100 0 - 7.0-14.7 H GLN 82 - HE22 GLN 371 far 0 81 0 - 10.0-92.3 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 3 assignments used, quality = 0.00: HA GLU 90 + HE22 GLN 71 far 2 76 3 - 5.9-21.7 HD2 PRO 75 + HE22 GLN 71 far 0 92 0 - 9.1-15.5 HA PHE 92 + HE22 GLN 71 far 0 78 0 - 9.1-27.8 Violated in 20 structures by 6.59 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 71 far 0 97 0 - 9.7-34.3 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 4 assignments used, quality = 0.00: HA ALA 43 + HE21 GLN 71 far 7 57 13 - 4.3-11.0 HA GLU 90 + HE21 GLN 71 far 2 83 3 - 5.6-21.1 HA PHE 92 + HE21 GLN 71 far 0 71 0 - 8.1-26.9 HD2 PRO 75 + HE21 GLN 71 far 0 87 0 - 8.5-16.2 Violated in 18 structures by 2.49 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 2.4-3.3 225=99, 2341/3.1=48, 2622/271=31, 2626/272=30...(13) QE PHE 47 - H GLN 71 far 4 87 5 - 3.9-8.9 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 6.8-10.8 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 3 assignments used, quality = 0.95: H CYS 69 + H ARG 70 OK 95 96 100 99 2.2-3.1 198=84, 986/2544=34, 984/4.7=34, 8323/8321=30...(22) H LEU 65 - H ARG 70 far 0 63 0 - 6.8-10.0 H GLY 39 - H ARG 70 far 0 78 0 - 9.2-17.1 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.94: H GLU 67 + H ARG 70 OK 89 99 93 97 4.2-6.0 3.0/196=65, 199/194=30, 2601/2599=30, 2602/2597=27...(16) QE PHE 47 + H ARG 70 OK 49 95 53 98 1.9-7.1 2.2/97=63, 91/194=51, 311/4.7=44, 98=34...(13) HH2 TRP 72 - H ARG 70 far 5 90 5 - 4.4-10.7 HZ2 TRP 72 - H ARG 70 far 2 89 3 - 5.6-10.4 Violated in 16 structures by 0.27 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.85: HA GLU 67 + H ARG 70 OK 85 97 93 95 3.3-5.8 2481/4.6=39, 3.0/195=38, 2596/4.9=30, 2593/2599=28...(12) HA LEU 86 - H ARG 70 far 0 96 0 - 7.4-12.1 HA GLU 76 - H ARG 70 far 0 98 0 - 7.6-16.1 HA3 GLY 39 - H ARG 70 far 0 98 0 - 8.6-15.8 HA LEU 86 - H ARG 370 far 0 96 0 - 9.9-89.8 Violated in 12 structures by 0.38 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.5-2.9 3.0=100 HD3 PRO 109 - H ARG 70 far 0 76 0 - 9.0-22.1 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 4 assignments used, quality = 0.94: H ARG 70 + H CYS 69 OK 94 95 100 100 2.2-3.1 194=90, 4.7/986=37, 4.7/984=37, 8321/8323=28...(22) H LEU 73 - H CYS 69 far 7 89 8 - 4.9-9.0 H GLU 41 - H CYS 69 far 0 96 0 - 9.6-14.4 H ALA 115 - H CYS 69 far 0 63 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: H GLU 67 + H CYS 69 OK 97 99 100 97 3.5-4.5 217/959=50, 951/987=28, 195/194=28, 3.0/2246=27...(17) QE PHE 47 + H CYS 69 OK 89 95 95 100 1.9-5.5 91=70, 2.2/200=60, 2.2/86=49, 311/986=47...(16) HH2 TRP 72 - H CYS 69 far 5 90 5 - 3.9-11.1 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 5.4-9.3 Violated in 4 structures by 0.04 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.88: QD PHE 47 + H CYS 69 OK 88 90 98 100 2.0-4.8 2.2/91=72, 96=67, 301/4.1=51, 3.8/86=45...(15) Violated in 4 structures by 0.07 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 2 out of 5 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 99 2.1-2.8 181=50, 909/931=45, 911/934=39, 908/2352=34...(21) H LEU 62 + H LEU 65 OK 24 93 28 95 3.9-5.6 3.6/207=30, 176/202=30, 887/936=27, 888/2315=26...(18) H LEU 93 - H LEU 365 far 0 100 0 - 8.4-90.5 H LEU 93 - H LEU 65 far 0 100 0 - 8.7-13.8 HE1 HIS 51 - H LEU 65 far 0 73 0 - 9.6-14.3 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 3.4-4.5 2.9/934=71, 180/201=63, 2311/2315=44, 895/2340=39...(17) H GLU 90 - H LEU 65 far 2 100 3 - 4.9-12.6 H HIS 51 - H LEU 65 far 2 89 3 - 6.0-9.3 H GLU 90 - H LEU 365 far 0 100 0 - 7.8-90.3 H ALA 117 - H LEU 65 far 0 87 0 - 9.1-14.0 Violated in 5 structures by 0.05 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 2 out of 8 assignments used, quality = 0.98: HA LEU 62 + H LEU 65 OK 91 92 100 99 3.0-4.1 3.6/202=44, 147/2315=37, 2293=37, 5.0/934=33...(20) HA ARG 66 + H LEU 65 OK 79 100 88 91 4.7-5.7 6.1/930=26, 6.1/933=25, 2431/936=25, 6.4=23...(14) HD3 PRO 112 - H LEU 65 far 0 97 0 - 5.6-13.6 HA GLU 113 - H LEU 65 far 0 100 0 - 6.3-12.8 HA GLU 113 - H LEU 365 far 0 100 0 - 9.1-88.7 HD3 PRO 112 - H LEU 365 far 0 97 0 - 9.3-89.4 HA2 GLY 110 - H LEU 65 far 0 76 0 - 9.4-16.0 HA LYS 80 - H LEU 65 far 0 99 0 - 9.7-19.4 Violated in 0 structures by 0.00 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.4-3.6 3.6=100 HA ALA 63 + H LEU 65 OK 94 97 98 99 3.6-5.0 2.1/934=67, 3.0/202=50, 3.6/201=48, 2319/4.6=36...(22) HA TYR 52 - H LEU 65 far 5 97 5 - 5.0-8.6 HD2 PRO 112 - H LEU 65 far 0 81 0 - 6.2-11.9 HA PHE 50 - H LEU 65 far 0 60 0 - 6.6-9.1 HA GLU 114 - H LEU 65 far 0 71 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 89 - H LEU 65 far 2 97 3 - 5.0-15.2 HA LEU 89 - H LEU 365 far 0 97 0 - 5.7-90.6 HA GLN 82 - H LEU 65 far 0 63 0 - 8.7-19.2 HA ALA 116 - H LEU 65 far 0 100 0 - 8.8-11.1 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 5 assignments used, quality = 0.90: HA ALA 61 + H LEU 65 OK 90 90 100 100 3.2-5.8 3665=80, 2330/931=62, 2349/2352=60, 2329/2340=48...(14) HB2 SER 111 - H LEU 65 far 0 98 0 - 8.3-12.7 HB THR 56 - H LEU 65 far 0 97 0 - 8.6-11.8 HA ALA 55 - H LEU 65 far 0 81 0 - 9.9-15.3 HA3 GLY 110 - H LEU 65 far 0 83 0 - 10.0-16.0 Violated in 17 structures by 0.47 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.99: H GLN 64 + H ARG 66 OK 98 100 100 99 3.3-5.3 3.6/2319=55, 201/4.6=42, 3.0/213=30, 2389/4.2=26...(18) H LEU 62 + H ARG 66 OK 33 93 38 95 4.7-7.1 887/946=41, 4.4/948=39, 876/2319=35, 3.0/211=33...(14) H LEU 93 - H ARG 66 far 0 100 0 - 8.6-13.6 H LEU 93 - H ARG 366 far 0 100 0 - 9.2-88.2 Violated in 6 structures by 0.10 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.4-3.0 210=96, 952/941=53, 4.5/942=31, 954/943=24...(21) QE PHE 47 + H ARG 66 OK 45 83 60 90 2.8-7.6 316/944=28, 315/943=26, 2405/947=22, 318/946=17...(14) HH2 TRP 72 - H ARG 66 far 0 98 0 - 6.9-14.1 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 8.5-13.1 Violated in 1 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.98: H ARG 66 + H GLU 67 OK 98 99 100 99 2.4-3.0 209=68, 941/952=54, 942/4.5=31, 943/954=25...(21) Violated in 1 structures by 0.00 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.3-2.9 3.0=100 HA LEU 62 + H ARG 66 OK 73 92 88 91 2.1-5.2 4.8/2319=25, 3.9/948=25, 2369/947=18, 2355/943=15...(20) HD3 PRO 112 - H ARG 66 far 2 97 3 - 4.2-12.9 HA GLU 113 - H ARG 66 far 0 100 0 - 5.1-13.4 HA LYS 80 - H ARG 66 far 0 99 0 - 7.2-17.1 HA2 GLY 110 - H ARG 66 far 0 76 0 - 7.5-15.0 HD3 PRO 112 - H ARG 366 far 0 97 0 - 8.2-87.2 HA GLU 113 - H ARG 366 far 0 100 0 - 9.6-86.3 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.3-3.6 3.6=100 HA LEU 89 - H ARG 66 far 2 100 3 - 3.5-14.4 HA GLN 82 - H ARG 66 far 0 81 0 - 6.1-17.4 HA LEU 89 - H ARG 366 far 0 100 0 - 6.5-88.3 HA GLN 59 - H ARG 66 far 0 73 0 - 6.7-9.0 HA ALA 116 - H ARG 66 far 0 99 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.72 A): 2 out of 7 assignments used, quality = 0.99: HA ALA 63 + H ARG 66 OK 97 100 100 97 3.1-4.8 2319=66, 3.6/208=31, 214/210=22, 2422/940=20...(14) HA GLN 64 + H ARG 66 OK 69 90 80 95 3.6-5.6 3.0/208=35, 214/210=27, 5.4/2319=25, 6.2/943=20...(20) HD2 PRO 112 - H ARG 66 far 6 60 10 - 4.1-11.4 HA TYR 52 - H ARG 66 far 0 100 0 - 6.4-10.8 HA ARG 74 - H ARG 66 far 0 63 0 - 7.6-15.1 HA GLU 114 - H ARG 66 far 0 89 0 - 8.9-14.0 HD2 PRO 112 - H ARG 366 far 0 60 0 - 9.0-86.9 Violated in 12 structures by 0.16 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 2 out of 7 assignments used, quality = 0.96: HA GLN 64 + H GLU 67 OK 86 99 95 92 3.2-6.6 2453/2468=35, 2454/950=30, 2466/951=29, 213/210=20...(17) HA ALA 63 + H GLU 67 OK 71 97 88 84 3.2-6.6 2319/210=42, 2.1/953=20, 2422/949=17, 2418/4.5=16...(14) HD2 PRO 112 - H GLU 67 far 0 81 0 - 6.2-13.5 HA ARG 74 - H GLU 67 far 0 83 0 - 7.5-16.0 HA TYR 52 - H GLU 67 far 0 97 0 - 8.5-12.3 HA PHE 50 - H GLU 67 far 0 60 0 - 8.5-11.2 HA GLU 114 - H GLU 67 far 0 71 0 - 9.9-16.2 Violated in 7 structures by 0.20 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.5-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 7.2-10.7 HA LEU 86 - H GLU 67 far 0 100 0 - 7.9-14.5 HA LEU 86 - H GLU 367 far 0 100 0 - 8.3-90.1 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 5 assignments used, quality = 0.83: H LEU 68 + H GLU 67 OK 83 85 100 98 2.4-3.2 963=65, 4.0/951=45, 2477/950=29, 2446/3.6=25...(20) H LEU 89 - H GLU 67 far 4 73 5 - 4.3-16.1 H LEU 89 - H GLU 367 far 0 73 0 - 8.6-89.3 H ALA 116 - H GLU 67 far 0 68 0 - 8.9-14.2 H SER 79 - H GLU 367 far 0 98 0 - 9.4-90.4 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.6-2.9 2.9=100 HB2 PHE 92 - H CYS 69 far 0 73 0 - 6.3-18.4 HD3 ARG 108 - H CYS 69 far 0 85 0 - 9.8-21.1 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 8 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.6-2.9 2.9=100 HD2 PRO 75 - H GLN 71 far 2 99 3 - 4.8-11.1 HA GLN 91 - H GLN 71 far 2 78 3 - 4.6-20.1 HA ARG 46 - H GLN 71 far 0 97 0 - 7.6-12.8 HB3 SER 111 - H GLN 71 far 0 100 0 - 8.0-18.1 HB3 SER 79 - H GLN 71 far 0 100 0 - 8.2-15.6 HA PHE 92 - H GLN 71 far 0 100 0 - 8.9-23.7 HA PRO 112 - H GLN 71 far 0 96 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.75: HA GLU 67 + H GLN 71 OK 75 89 85 100 3.2-8.5 2481=79, 2.5/2253=67, 196/4.6=47, 2591/273=37...(11) HA3 GLY 39 - H GLN 71 far 0 90 0 - 6.5-15.0 HA LEU 86 - H GLN 71 far 0 100 0 - 9.2-13.7 HA GLU 76 - H GLN 71 far 0 100 0 - 9.5-16.6 Violated in 8 structures by 0.49 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 3.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 2 out of 3 assignments used, quality = 0.97: H ARG 70 + H GLN 71 OK 92 95 100 98 2.4-3.6 3.3/276=51, 4.6=44, 196/220=28, 2607/285=27...(19) H LEU 73 + H GLN 71 OK 60 89 78 87 3.8-6.7 315/225=42, 319/3.6=30, 751/3.1=19, 6.6/286=14...(14) H GLU 41 - H GLN 71 far 0 96 0 - 8.2-11.7 Violated in 1 structures by 0.01 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 1.8-2.8 224=100, 3453/3.2=60, 3450/4.3=42, 4.5/453=35...(24) H ARG 103 - H GLU 99 far 0 98 0 - 5.8-7.1 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 = 0.99: H GLU 99 + H ILE 100 OK 99 100 100 99 1.8-2.8 223=74, 3.2/3453=50, 4.3/3450=33, 453/4.5=28...(24) H GLU 99 - H ARG 103 far 0 99 0 - 5.8-7.1 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 3 assignments used, quality = 0.99: H GLN 71 + H TRP 72 OK 99 99 100 99 2.4-3.3 193=94, 3.1/2341=47, 271/2622=30, 2628/2626=29...(12) H TYR 52 - H ILE 100 far 0 73 0 - 9.4-23.5 H TYR 52 - H ILE 400 far 0 73 0 - 9.5-85.1 Violated in 0 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 3 out of 12 assignments used, quality = 0.99: H LEU 73 + H TRP 72 OK 90 93 100 96 1.7-4.1 315=66, 750/228=28, 289/291=23, 4.6/229=21...(16) H VAL 104 + H ARG 103 OK 86 88 100 98 2.1-2.8 486=70, 3569/4.0=26, 4.7/3566=21, 728/241=20...(22) H ARG 70 + H TRP 72 OK 54 90 88 68 3.6-5.7 3.5/247=28, 4.6/225=25, 5.9/2341=13, 989/6.5=9...(9) H ARG 124 - H ILE 100 far 0 60 0 - 4.6-17.0 H VAL 104 - H ILE 100 far 0 83 0 - 5.2-6.0 H GLU 41 - H TRP 72 far 0 92 0 - 6.1-13.9 H GLY 121 - H ILE 400 far 0 83 0 - 6.4-86.3 H ARG 124 - H ARG 103 far 0 65 0 - 6.9-13.2 H GLY 121 - H ARG 403 far 0 88 0 - 8.0-86.0 H GLY 121 - H ILE 100 far 0 83 0 - 8.6-16.3 H ARG 124 - H ILE 400 far 0 60 0 - 8.9-85.2 H GLY 121 - H ARG 103 far 0 88 0 - 9.2-11.7 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 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.99: HB3 TRP 72 + H TRP 72 OK 99 100 100 99 2.4-3.6 2640=69, 1.8/229=65, 750/315=38, 2633/1652=33...(18) HB2 ASP 37 - H TRP 72 far 0 71 0 - 6.4-18.5 QB TYR 52 - H ILE 100 far 0 75 0 - 6.7-18.9 HD3 ARG 78 - H TRP 72 far 0 100 0 - 6.9-17.9 QB TYR 52 - H ILE 400 far 0 75 0 - 7.0-65.6 QB TYR 52 - H ARG 103 far 0 80 0 - 9.9-16.1 QB TYR 52 - H ARG 403 far 0 80 0 - 9.9-66.8 Violated in 1 structures by 0.01 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 5 assignments used, quality = 0.98: HB2 TRP 72 + H TRP 72 OK 98 100 100 99 2.2-4.0 1.8/228=69, 3.9=62, 2646/315=32, 2635/1652=26...(18) QD ARG 123 - H ILE 100 poor 12 90 28 51 3.8-13.2 2729/4.9=25, 4023/4.0=12, ~3549=7, ~3548=5...(9) QD ARG 123 - H ARG 103 far 2 94 3 - 4.6-11.1 QD ARG 123 - H ARG 403 far 0 94 0 - 6.8-67.3 QD ARG 123 - H ILE 400 far 0 90 0 - 7.1-68.4 Violated in 18 structures by 0.38 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 2 out of 6 assignments used, quality = 0.99: H ALA 102 + H ARG 103 OK 91 98 100 93 2.4-2.9 458=41, 2.9/242=40, 457/454=17, 3.6/244=17...(22) H ALA 102 + H ILE 100 OK 90 96 100 94 3.2-4.5 458=41, 457/4.5=25, 2033/3.6=23, 3497/3.0=21...(20) H GLY 106 - H ARG 103 far 2 99 3 - 4.1-6.0 H LEU 84 - H TRP 72 far 0 63 0 - 5.0-12.3 H GLY 106 - H ILE 100 far 0 97 0 - 8.0-10.2 H LEU 84 - H TRP 372 far 0 63 0 - 8.1-84.8 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 2 out of 8 assignments used, quality = 0.98: H GLN 101 + H ILE 100 OK 92 95 100 97 2.0-2.3 454=46, 474/3.0=30, 3494/4.0=24, 1677/4.0=23...(22) H GLN 101 + H ARG 103 OK 72 92 88 90 3.9-4.7 454=38, 1793/3.7=24, 457/4.6=19, 3.6/238=16...(18) H LEU 68 - H TRP 72 far 0 90 0 - 6.1-9.7 H GLY 127 - H ARG 403 far 0 79 0 - 6.1-76.8 H GLY 127 - H ILE 400 far 0 83 0 - 7.8-78.2 H LEU 89 - H TRP 72 far 0 90 0 - 8.1-16.4 H GLY 127 - H ILE 100 far 0 83 0 - 8.5-20.5 H GLY 127 - H ARG 103 far 0 79 0 - 8.8-20.2 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 2.95 A): 6 out of 30 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 97 98 100 99 1.7-2.3 1617/3.0=43, 4.0=39, 2.1/235=34, 3.2/237=26...(33) QD1 ILE 100 + H ILE 100 OK 95 97 100 99 1.3-4.2 2732/3.0=37, 2.1/237=36, 2.1/233=34, 631/4.0=24...(33) QQG VAL 104 + H ARG 103 OK 77 81 98 97 3.1-4.4 3.2/486=40, 1.9/241=34, 3.5/495=25, 3578/3.0=22...(27) QD1 ILE 100 + H ARG 103 OK 47 94 58 86 3.1-6.0 2732/238=17, 3488=17, 3.2/3495=15, 2.1/233=13...(23) QD1 LEU 122 + H ARG 103 OK 33 75 73 61 3.0-10.7 3994=10, 4007/5.3=10, 3559/3.0=10, 726/486=9...(17) QD2 LEU 122 + H ILE 100 OK 21 76 55 51 3.5-14.3 2.1/3994=13, ~4005=9, 4008/3560=9, 425/3.0=7...(12) QD2 LEU 122 - H ARG 103 poor 16 73 45 50 3.3-10.8 2.1/3994=13, 4008/5.3=12, 3556/3566=9, 3543/4.0=6...(12) ?HB3 LEU 73 - H TRP 72 poor 14 89 45 34 3.7-6.1 224/5.4=17, 1004/291=10, 2555/247=7, 259/7.4=5 QD1 LEU 122 - H ILE 100 far 10 78 13 - 3.2-14.1 QQG VAL 104 - H ILE 100 far 6 85 8 - 3.9-5.8 QG2 ILE 100 - H ARG 103 far 2 96 3 - 4.3-5.4 QD1 LEU 122 - H ARG 403 far 2 75 3 - 4.4-57.5 HB3 LEU 96 - H ILE 100 far 2 60 3 - 3.7-7.6 QD2 LEU 118 - H ARG 103 far 0 70 0 - 5.3-10.4 QD2 LEU 86 - H TRP 72 far 0 90 0 - 5.3-9.5 QD1 LEU 122 - H ILE 400 far 0 78 0 - 5.4-59.0 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.8-9.3 QG2 VAL 77 - H TRP 72 far 0 89 0 - 6.1-13.2 QD2 LEU 122 - H ARG 403 far 0 73 0 - 6.1-56.8 QG1 VAL 77 - H TRP 72 far 0 83 0 - 6.1-13.3 QG1 VAL 88 - H TRP 72 far 0 77 0 - 6.1-12.8 QD2 LEU 118 - H ILE 100 far 0 73 0 - 6.6-11.7 QD2 LEU 122 - H ILE 400 far 0 76 0 - 6.8-58.2 QD2 LEU 118 - H ARG 403 far 0 70 0 - 7.2-57.0 QD2 LEU 118 - H ILE 400 far 0 73 0 - 8.6-58.0 QQG VAL 104 - H TRP 72 far 0 71 0 - 8.9-19.0 QG1 VAL 88 - H TRP 372 far 0 77 0 - 9.2-51.5 QD2 LEU 86 - H ARG 103 far 0 99 0 - 9.4-19.7 QG1 VAL 88 - H ARG 103 far 0 87 0 - 9.7-15.1 QG1 VAL 77 - H TRP 372 far 0 83 0 - 9.8-54.2 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 2 out of 6 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 2.4-4.2 1.8/237=52, 424/3.0=50, 3490=47, 2.9/235=37...(30) HG13 ILE 100 + H ARG 103 OK 39 98 43 92 4.1-6.3 2.1/3488=23, 2.9/3495=23, 424/238=23, 3490=23...(19) HG3 LYS 80 - H TRP 72 far 4 89 5 - 4.4-15.2 HG3 LYS 80 - H TRP 372 far 0 89 0 - 5.7-90.3 HG3 LYS 80 - H ARG 103 far 0 97 0 - 9.9-27.0 Violated in 14 structures by 0.27 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 96 + H ILE 100 OK 92 92 100 100 3.4-5.8 1609/4.0=70, 3463/4.0=48, 3358/4.5=42, 3468/5.0=37...(25) QD1 LEU 96 + H ARG 103 OK 89 89 100 100 4.7-5.8 725/486=64, 3591/5.4=46, 1220/495=46, 1212/4.6=40...(20) QD1 LEU 96 - H TRP 72 far 0 78 0 - 8.5-21.0 Violated in 11 structures by 0.14 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 2 out of 19 assignments used, quality = 0.99: HB ILE 100 + H ILE 100 OK 97 100 100 97 2.2-3.8 4.0=38, 2.9/237=27, 2.9/233=27, 2.1/1674=22...(30) HG2 ARG 103 + H ARG 103 OK 79 87 95 95 2.1-3.6 2.9/3566=34, 1.8/3562=32, 2.9/3568=30, 3545/3.0=20...(18) HG LEU 87 - H TRP 72 far 2 87 3 - 4.3-12.5 HG2 ARG 123 - H ILE 100 far 0 100 0 - 4.4-13.0 HB ILE 100 - H ARG 103 far 0 99 0 - 4.5-5.1 HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.9-7.5 HB3 ARG 74 - H TRP 72 far 0 71 0 - 5.0-9.0 HG LEU 84 - H TRP 72 far 0 90 0 - 5.0-15.4 HG2 ARG 123 - H ARG 103 far 0 98 0 - 5.5-14.1 HG LEU 84 - H TRP 372 far 0 90 0 - 5.8-83.1 HB3 ARG 124 - H ILE 100 far 0 87 0 - 5.8-17.2 HB3 GLU 41 - H TRP 72 far 0 67 0 - 6.5-12.7 HG LEU 86 - H TRP 72 far 0 84 0 - 6.5-11.1 HG2 GLN 91 - H TRP 72 far 0 67 0 - 7.5-22.2 HG LEU 87 - H TRP 372 far 0 87 0 - 7.7-88.7 HG2 ARG 123 - H ARG 403 far 0 98 0 - 8.0-86.1 HG3 PRO 112 - H TRP 72 far 0 89 0 - 8.3-14.8 HB3 ARG 124 - H ARG 103 far 0 83 0 - 9.1-14.1 HG2 ARG 123 - H ILE 400 far 0 100 0 - 9.3-87.2 Violated in 4 structures by 0.05 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 3 out of 11 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 99 100 100 99 2.5-4.0 1.8/233=43, 3492=39, 3482/3.0=38, 2.9/235=30...(32) QG ARG 74 + H TRP 72 OK 29 89 48 69 3.0-8.0 286/193=28, 1265/2671=25, 4.3/291=22, 6.4/1341=9...(8) QB ALA 43 + H TRP 72 OK 25 51 63 79 2.7-7.5 1652=35, 1632/3.0=30, 1628/2632=22, 2633/3.9=13...(8) ?HB3 LEU 73 - H TRP 72 poor 19 41 48 - 3.7-6.1 HG12 ILE 100 - H ARG 103 far 0 98 0 - 4.8-6.7 HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.1-17.6 HB3 LEU 122 - H ARG 103 far 0 93 0 - 5.2-14.9 HB3 LEU 122 - H ILE 400 far 0 96 0 - 5.6-88.9 QG ARG 66 - H TRP 72 far 0 85 0 - 5.8-11.7 HB3 LEU 122 - H ARG 403 far 0 93 0 - 8.4-87.2 QG ARG 74 - H ARG 103 far 0 98 0 - 9.9-28.4 Violated in 4 structures by 0.06 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 11 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 + H ARG 103 OK 91 98 100 93 2.9-3.5 3496=27, 737/486=24, 3.6/231=18, 3.0/3495=17...(21) HD2 PRO 75 - H TRP 72 far 2 78 3 - 2.6-9.0 HA GLU 90 - H TRP 72 far 0 63 0 - 6.4-17.8 HB3 SER 79 - H TRP 72 far 0 73 0 - 6.9-14.6 HB3 SER 111 - H ARG 103 far 0 77 0 - 8.1-16.7 HA GLU 90 - H ARG 103 far 0 73 0 - 8.5-16.3 HB3 SER 111 - H TRP 72 far 0 67 0 - 8.8-18.8 HA PHE 92 - H TRP 72 far 0 65 0 - 9.1-22.9 HB3 SER 111 - H ILE 100 far 0 81 0 - 9.2-18.7 HA PHE 92 - H ILE 100 far 0 78 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 3 out of 12 assignments used, quality = 1.00: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.8-2.9 3.0=97, 3.0/3566=35, 3.6/486=34, 3.0/3568=30...(16) HA GLU 99 + H ILE 100 OK 82 87 100 95 3.4-3.5 3.6=55, 2.5/3453=36, 3.0/224=34, 3.4/3450=22...(19) HA PRO 98 + H ILE 100 OK 77 97 88 90 3.8-4.5 3.6/224=29, 3438/4.5=20, 3449/4.0=18, 3435=14...(20) HA GLU 99 - H ARG 103 far 2 90 3 - 4.3-6.3 HA PRO 98 - H ARG 103 far 0 99 0 - 5.6-7.0 HA ARG 103 - H ILE 100 far 0 89 0 - 6.7-8.0 HA GLU 76 - H TRP 72 far 0 60 0 - 7.3-14.2 HA LEU 118 - H ARG 403 far 0 71 0 - 7.8-86.0 HA LEU 86 - H TRP 72 far 0 68 0 - 8.1-12.3 HA LEU 118 - H ARG 103 far 0 71 0 - 8.1-11.9 HA LEU 118 - H ILE 400 far 0 68 0 - 8.3-87.2 HA LEU 118 - H ILE 100 far 0 68 0 - 8.7-16.1 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 4 out of 9 assignments used, quality = 1.00: QD ARG 103 + H ARG 103 OK 99 99 100 99 1.9-4.6 445/3.0=44, 3.3/3566=44, 3.3/3568=38, 2.5/3562=37...(27) HA LEU 73 + H TRP 72 OK 74 95 85 92 4.4-5.5 3.0/315=42, 3.6/291=32, 1783/1341=25, 5.4/2671=19...(14) QD ARG 103 + H ILE 100 OK 66 97 75 90 4.2-6.7 3551/3.0=34, 3560=24, 1614/4.0=17, ~3548=16...(19) HD3 PRO 97 + H ILE 100 OK 55 99 60 94 3.5-5.2 3378/4.0=32, 3.0/3416=28, 2.3/3418=21, 2.3/3419=20...(20) HD2 ARG 70 - H TRP 72 far 11 90 13 - 2.5-6.9 QD ARG 46 - H TRP 72 far 0 82 0 - 5.4-10.7 HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.5-8.2 QD ARG 124 - H ILE 100 far 0 85 0 - 7.9-17.1 HB2 PHE 50 - H TRP 72 far 0 72 0 - 9.9-15.5 Violated in 4 structures by 0.03 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 29 assignments used, quality = 0.00: HB VAL 104 - H ARG 103 poor 18 95 23 83 4.0-6.0 728/486=34, 3577/495=17, 3.0/3572=15, ~3578=12...(20) HB3 GLN 101 - H ILE 100 poor 17 99 23 78 3.7-5.7 1.8/3532=19, 3531/4.5=19, 1214/230=14, 3.0/244=14...(18) QB ARG 70 - H TRP 72 poor 12 60 20 - 4.1-4.8 HB3 GLN 101 - H ARG 103 far 0 100 0 - 4.5-5.8 QB ARG 123 - H ILE 100 far 0 77 0 - 4.8-13.1 HG LEU 122 - H ILE 100 far 0 83 0 - 5.0-16.3 HB VAL 104 - H ILE 100 far 0 92 0 - 5.5-8.0 HB2 LEU 93 - H TRP 72 far 0 70 0 - 5.6-21.6 HG LEU 122 - H ARG 103 far 0 87 0 - 5.7-11.9 HB3 PRO 126 - H ARG 403 far 0 60 0 - 6.4-76.1 HB2 LEU 93 - H ARG 103 far 0 78 0 - 6.5-11.7 HB3 PRO 126 - H ILE 400 far 0 57 0 - 6.5-77.6 QB ARG 46 - H TRP 72 far 0 55 0 - 6.8-10.7 HG LEU 122 - H ILE 400 far 0 83 0 - 7.0-88.9 QB ARG 123 - H ARG 103 far 0 81 0 - 7.0-12.5 HG LEU 122 - H ARG 403 far 0 87 0 - 7.2-87.2 HG LEU 118 - H ARG 103 far 0 87 0 - 7.4-13.5 HB3 PRO 126 - H ARG 103 far 0 60 0 - 7.5-20.2 HB2 LEU 93 - H ILE 100 far 0 75 0 - 7.8-12.1 HB3 GLU 81 - H TRP 72 far 0 87 0 - 8.0-15.5 HG LEU 118 - H ARG 403 far 0 87 0 - 8.2-89.4 HG LEU 118 - H ILE 100 far 0 83 0 - 8.7-14.1 HB3 GLU 125 - H ILE 100 far 0 85 0 - 9.0-18.1 QB ARG 123 - H ARG 403 far 0 81 0 - 9.1-64.9 HB2 LEU 65 - H TRP 72 far 0 93 0 - 9.2-12.4 HG LEU 118 - H ILE 400 far 0 83 0 - 9.4-89.4 QB ARG 123 - H ILE 400 far 0 77 0 - 9.5-66.3 HB3 GLU 81 - H TRP 372 far 0 87 0 - 9.5-85.5 HB3 GLU 125 - H ARG 103 far 0 89 0 - 9.7-15.1 Violated in 20 structures by 0.80 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 2 out of 9 assignments used, quality = 0.97: QB ALA 102 + H ARG 103 OK 96 100 100 96 2.2-2.9 1794=56, 3558/3.0=35, 2.9/230=23, 727/486=19...(20) QB ALA 102 + H ILE 100 OK 27 98 33 84 4.0-5.6 2.9/230=23, 1794=23, 1793/4.5=21, ~3497=11...(20) HB3 LEU 118 - H ARG 103 far 0 76 0 - 5.6-14.1 HB3 LEU 118 - H ARG 403 far 0 76 0 - 5.9-88.0 QB ALA 55 - H ILE 100 far 0 95 0 - 6.3-16.6 HB3 LEU 118 - H ILE 100 far 0 73 0 - 6.8-15.3 QB ALA 42 - H TRP 72 far 0 95 0 - 6.8-11.5 HB3 LEU 118 - H ILE 400 far 0 73 0 - 7.1-89.9 Violated in 0 structures by 0.00 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 2 out of 8 assignments used, quality = 0.95: QG GLU 99 + H ILE 100 OK 92 93 100 99 1.9-2.5 2.1/3453=62, 3450=55, 1411/3.6=47, 4.3/224=37...(22) HG2 GLN 101 + H ILE 100 OK 39 78 53 94 2.7-6.6 3.0/241=33, 3.0/3532=28, 4109/4.5=25, 3.8/244=20...(20) HG2 GLN 101 - H ARG 103 far 13 75 18 - 4.4-6.4 HB2 LEU 87 - H TRP 72 far 3 58 5 - 4.7-14.2 QG GLU 99 - H ARG 103 far 2 90 3 - 4.4-6.6 HB2 LEU 87 - H TRP 372 far 0 58 0 - 6.6-87.0 HB VAL 88 - H TRP 72 far 0 49 0 - 6.9-17.7 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.0-13.0 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 101 + H ARG 103 OK 96 97 100 99 3.8-4.6 738/486=51, 516/495=32, 2.9/454=32, 3522=31...(25) HA GLN 101 + H ILE 100 OK 91 94 98 99 4.6-4.9 2.9/231=41, 3.0/241=38, 3.0/3532=32, 3522=31...(26) HD3 PRO 109 - H ARG 103 far 0 65 0 - 6.9-11.8 HD3 PRO 109 - H ILE 100 far 0 62 0 - 7.9-15.3 HD3 PRO 109 - H TRP 72 far 0 58 0 - 8.0-23.7 HD3 PRO 109 - H ARG 403 far 0 65 0 - 8.6-88.9 Violated in 16 structures by 0.11 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 3 out of 28 assignments used, quality = 0.98: HD3 PRO 98 + H ILE 100 OK 89 94 100 95 4.2-4.8 3.8/3416=35, 5.6/224=31, 2.3/3418=29, 3.6/3435=27...(16) HA VAL 104 + H ARG 103 OK 65 65 100 99 4.8-5.3 3.0/486=74, 3.6/495=44, 3.0/241=41, 3572=30...(19) HD2 PRO 97 + H ILE 100 OK 45 97 48 98 4.7-6.0 3.0/3416=41, 3375/5.0=34, 2.3/3419=31, 1616/4.0=30...(17) HD2 PRO 40 - H TRP 72 far 0 72 0 - 5.7-15.7 HA GLU 81 - H TRP 72 far 0 91 0 - 5.8-15.2 HA ARG 66 - H TRP 72 far 0 65 0 - 5.9-9.7 QA GLY 128 - H ARG 403 far 0 93 0 - 6.8-54.2 HA VAL 104 - H ILE 100 far 0 62 0 - 7.3-8.5 HA GLU 81 - H TRP 372 far 0 91 0 - 7.3-84.5 HD3 PRO 58 - H ILE 400 far 0 96 0 - 7.4-90.5 HA2 GLY 110 - H ARG 103 far 0 100 0 - 7.7-17.9 HA GLU 54 - H ILE 400 far 0 97 0 - 7.8-92.1 HA GLU 54 - H ILE 100 far 0 97 0 - 7.9-16.8 QA GLY 128 - H ARG 103 far 0 93 0 - 7.9-21.3 HD2 PRO 97 - H ARG 103 far 0 99 0 - 8.2-9.5 HD3 PRO 98 - H ARG 103 far 0 97 0 - 8.3-9.5 HD3 PRO 58 - H ARG 403 far 0 98 0 - 8.7-91.5 HD2 PRO 126 - H ILE 400 far 0 99 0 - 8.7-80.0 HA2 GLY 110 - H TRP 72 far 0 94 0 - 8.7-21.9 HD3 PRO 58 - H ILE 100 far 0 96 0 - 8.8-14.0 HD3 PRO 112 - H TRP 72 far 0 78 0 - 8.8-15.3 HD2 PRO 126 - H ARG 103 far 0 100 0 - 8.8-18.9 HD3 PRO 112 - H ARG 103 far 0 87 0 - 9.2-17.5 HA GLU 113 - H TRP 72 far 0 60 0 - 9.2-17.9 HD2 PRO 126 - H ARG 403 far 0 100 0 - 9.3-78.4 QA GLY 128 - H ILE 100 far 0 90 0 - 9.5-21.1 HD2 PRO 126 - H ILE 100 far 0 99 0 - 9.7-21.7 HA ARG 48 - H TRP 72 far 0 90 0 - 9.9-14.2 Violated in 16 structures by 0.05 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 2 out of 7 assignments used, quality = 0.89: HB2 PRO 97 + H ILE 100 OK 77 77 100 99 2.5-3.1 3416=45, 3393/4.0=37, 2727/4.9=35, 2.3/3419=33...(20) HB2 CYS 69 + H TRP 72 OK 51 95 65 83 4.2-6.7 3.0/247=56, 8276/7.1=20, 7.8/2632=15, 8.0/193=14...(11) HG2 MET 83 - H TRP 72 far 5 92 5 - 4.6-9.4 HD3 ARG 44 - H TRP 72 far 0 94 0 - 5.7-10.8 HB2 PRO 97 - H ARG 103 far 0 81 0 - 6.9-8.3 HB3 PHE 50 - H TRP 72 far 0 89 0 - 8.9-14.2 HG2 MET 83 - H TRP 372 far 0 92 0 - 9.4-89.3 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 4 assignments used, quality = 0.92: HA CYS 69 + H TRP 72 OK 92 100 95 97 3.5-5.6 2553/228=45, 2638/3.9=31, 2538=30, 2537/5.4=30...(15) HD2 ARG 66 - H TRP 72 far 0 76 0 - 7.0-14.6 HB2 PHE 92 - H TRP 72 far 0 97 0 - 9.3-20.5 HB2 PHE 92 - H ILE 100 far 0 85 0 - 9.8-12.7 Violated in 3 structures by 0.10 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 3 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 HH2 TRP 72 + HE1 TRP 72 OK 57 63 100 90 5.0-5.0 5.0=55, 207/262=23, 120/250=21, 200/1836=19...(13) H TRP 72 + HE1 TRP 72 OK 38 73 58 90 3.8-7.3 ~50=36, 1652/258=33, 2640/5.3=31, 229/5.3=25...(14) QE PHE 47 - HE1 TRP 72 poor 9 100 43 22 3.5-9.4 312/253=8, 1833/1836=4, 1843/251=4, 2524/256=4...(6) H GLU 67 - HE1 TRP 72 far 0 87 0 - 7.5-12.8 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 4 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 7 100 8 - 4.0-11.2 H LEU 86 - HE1 TRP 72 far 5 95 5 - 3.2-9.4 H LEU 86 - HE1 TRP 372 far 0 95 0 - 9.6-84.1 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.59: HA LEU 87 + HE1 TRP 72 OK 59 85 70 100 1.1-11.9 3.0/252=78, 121/2.8=77, 120/5.0=64, 6.1/255=30...(11) HA PRO 38 - HE1 TRP 72 far 2 99 3 - 4.3-17.7 HA LEU 87 - HE1 TRP 372 far 2 85 3 - 6.7-85.8 Violated in 14 structures by 1.37 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 3 out of 4 assignments used, quality = 0.99: HB3 TRP 72 + HE1 TRP 72 OK 93 93 100 99 4.8-5.3 5.3=71, 220/2.6=50, ~50=50, 2633/258=44...(15) HA ARG 44 + HE1 TRP 72 OK 76 90 85 99 2.1-6.9 4.0/263=45, 3.0/256=44, ~54=43, 4.8/258=41...(15) QB PRO 40 + HE1 TRP 72 OK 65 95 70 99 1.9-11.1 1567/2.6=68, ~221=59, ~51=58, ~222=53...(13) HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 6.4-19.0 Violated in 1 structures by 0.02 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 1 out of 8 assignments used, quality = 0.49: HB2 LEU 87 + HE1 TRP 72 OK 49 57 88 98 2.3-12.9 3.0/250=57, ~121=40, ~192=32, 3052/259=26...(17) HB VAL 88 - HE1 TRP 72 poor 15 68 23 - 5.4-14.7 HG2 GLU 41 - HE1 TRP 72 far 6 85 8 - 5.8-14.3 QB GLN 107 - HE1 TRP 72 far 5 100 5 - 5.7-22.0 HB2 LEU 87 - HE1 TRP 372 far 3 57 5 - 4.2-84.9 HB VAL 88 - HE1 TRP 372 far 0 68 0 - 8.2-80.0 HG3 GLU 76 - HE1 TRP 72 far 0 95 0 - 8.7-16.7 QB GLN 107 - HE1 TRP 372 far 0 100 0 - 8.9-51.8 Violated in 7 structures by 0.82 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 2 out of 4 assignments used, quality = 0.78: HD3 ARG 44 + HE1 TRP 72 OK 65 78 83 100 1.8-7.3 ~185=55, 3.0/263=54, 186/2.8=53, 1836=51...(15) HB2 CYS 69 + HE1 TRP 72 OK 38 92 60 69 2.1-8.9 ~2537=41, 186/2.8=10, ~2538=9, 246/7.4=8...(14) HG2 MET 83 - HE1 TRP 72 far 15 98 15 - 3.3-11.2 HB3 PHE 50 - HE1 TRP 72 far 0 63 0 - 8.5-14.5 Violated in 5 structures by 0.34 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 2 out of 7 assignments used, quality = 0.65: HB3 LEU 86 + HE1 TRP 72 OK 55 99 55 100 1.3-7.8 191/2.8=71, 3065/262=50, 3.1/260=46, 3.1/259=42...(20) ?HB3 LEU 73 + HE1 TRP 72 OK 23 83 93 29 3.3-6.5 191/2.8=17, 3053/260=7, 3051/259=7 HB3 LEU 89 - HE1 TRP 72 far 5 97 5 - 4.6-14.6 HB3 LEU 65 - HE1 TRP 72 far 2 100 3 - 6.1-14.1 HB3 LEU 93 - HE1 TRP 72 far 0 71 0 - 6.9-18.0 HB3 LEU 89 - HE1 TRP 372 far 0 97 0 - 7.4-79.8 HB3 LEU 93 - HE1 TRP 372 far 0 71 0 - 8.3-78.8 Violated in 9 structures by 0.17 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 2 out of 10 assignments used, quality = 0.82: HB2 ARG 44 + HE1 TRP 72 OK 77 89 88 99 2.2-7.6 2.9/263=65, 3.6/1836=57, ~199=48, 5.8/258=41...(14) HB3 LEU 68 + HE1 TRP 72 OK 21 100 50 42 3.7-12.2 6.0/253=16, ~53=14, 2524/7.4=9, 1152/251=5...(7) QG ARG 108 - HE1 TRP 72 far 5 98 5 - 4.1-17.8 QG ARG 108 - HE1 TRP 372 far 2 98 3 - 2.3-56.7 HG3 ARG 70 - HE1 TRP 72 far 2 98 3 - 6.6-12.0 ?HB3 LEU 73 - HE1 TRP 72 lone 2 60 98 3 3.3-6.5 1645/264=2 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 7.4-17.1 HB3 LYS 80 - HE1 TRP 72 far 0 81 0 - 7.6-16.3 QB ALA 117 - HE1 TRP 372 far 0 100 0 - 8.0-40.2 HB3 LYS 80 - HE1 TRP 372 far 0 81 0 - 8.9-87.8 Violated in 7 structures by 0.39 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 9 assignments used, quality = 0.89: QB ALA 43 + HE1 TRP 72 OK 89 99 90 100 3.1-8.0 223/2.6=98, 2633/5.3=54, 125/5.3=49, 2635/5.3=49...(13) QG ARG 48 - HE1 TRP 72 far 10 100 10 - 5.7-13.2 QG ARG 74 - HE1 TRP 72 far 9 60 15 - 3.0-9.9 ?HB3 LEU 73 - HE1 TRP 72 lone 1 46 95 3 3.3-6.5 125/5.3=1 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 6.8-12.2 HG2 LYS 80 - HE1 TRP 72 far 0 99 0 - 7.4-16.8 QG ARG 66 - HE1 TRP 72 far 0 73 0 - 7.6-12.1 QB ALA 95 - HE1 TRP 72 far 0 100 0 - 7.7-19.3 HG2 LYS 80 - HE1 TRP 372 far 0 99 0 - 9.5-89.9 Violated in 7 structures by 0.30 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 2 out of 11 assignments used, quality = 0.87: QD2 LEU 86 + HE1 TRP 72 OK 72 100 73 100 2.7-7.0 193/2.8=54, 2.1/260=46, ~3081=41, 3052/252=38...(19) ?HB3 LEU 73 + HE1 TRP 72 OK 55 100 75 73 3.3-6.5 224/2.6=63, 193/2.8=22, 2564/253=5, 232/7.4=1 QG1 VAL 88 - HE1 TRP 72 far 17 95 18 - 4.3-10.8 QG2 VAL 77 - HE1 TRP 72 far 5 99 5 - 2.8-14.5 QG1 VAL 77 - HE1 TRP 72 far 2 98 3 - 3.6-14.7 QQG VAL 104 - HE1 TRP 72 far 2 78 3 - 5.9-16.6 QG1 VAL 88 - HE1 TRP 372 far 0 95 0 - 7.3-50.7 QQG VAL 104 - HE1 TRP 372 far 0 78 0 - 8.2-28.2 QD2 LEU 118 - HE1 TRP 72 far 0 81 0 - 8.4-20.2 QD2 LEU 86 - HE1 TRP 372 far 0 100 0 - 9.8-54.7 QD1 LEU 122 - HE1 TRP 72 far 0 71 0 - 9.8-22.7 Violated in 6 structures by 0.20 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 2 out of 2 assignments used, quality = 0.91: QD1 LEU 86 + HE1 TRP 72 OK 83 92 90 100 1.8-6.3 3081/2.8=59, 3068/262=51, 2.1/259=43, 3.1/255=39...(22) ?HB3 LEU 73 + HE1 TRP 72 OK 49 91 78 69 3.3-6.5 225/2.6=54, 194/2.8=23, 2650/8.8=13 Violated in 8 structures by 0.07 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 3 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HE1 TRP 72 OK 96 98 98 100 1.9-6.0 2.1/262=70, ~227=53, ~198=53, 195/2.8=33...(32) HB3 ARG 44 + HE1 TRP 72 OK 82 100 83 100 2.0-7.9 2.9/263=55, 1.8/256=54, 3.6/1836=48, ~199=41...(20) ?HB3 LEU 73 + HE1 TRP 72 OK 20 41 90 55 3.3-6.5 1777/262=19, 226/2.6=10, 195/2.8=8, 283/7.4=7...(10) QD2 LEU 62 - HE1 TRP 72 far 5 100 5 - 5.5-13.0 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 1.8-4.1 1791=95, 198/2.8=86, 227/2.6=85, 207/5.0=57...(28) Violated in 0 structures by 0.00 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.95: HG3 ARG 44 + HE1 TRP 72 OK 95 100 95 100 2.6-5.8 199/2.8=88, 3.0/1836=67, 2.9/256=57, ~185=53...(17) Violated in 2 structures by 0.02 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 4 out of 15 assignments used, quality = 0.94: HG LEU 86 + HE1 TRP 72 OK 72 90 80 100 1.8-7.4 2.1/260=53, ~3081=50, 2.1/259=48, 3.0/255=46...(19) HG LEU 87 + HE1 TRP 72 OK 61 85 73 99 1.5-11.3 3.0/252=69, 3.7/250=54, ~192=44, 3132/262=42...(16) QE MET 83 + HE1 TRP 72 OK 26 90 38 77 4.1-10.7 2937/262=52, 1635/261=25, 8128/7.6=24, 2648/8.8=9 HB2 LEU 86 + HE1 TRP 72 OK 23 71 33 100 2.5-8.1 1.8/255=55, ~191=51, 3.1/260=45, 3.1/259=41...(20) HB3 GLU 41 - HE1 TRP 72 far 15 99 15 - 4.7-13.5 HB3 ARG 74 - HE1 TRP 72 far 7 99 8 - 4.7-10.8 QB ARG 48 - HE1 TRP 72 far 5 99 5 - 6.0-12.9 HG LEU 84 - HE1 TRP 72 far 3 60 5 - 4.3-14.6 HG LEU 87 - HE1 TRP 372 far 2 85 3 - 6.3-87.6 HB2 ARG 108 - HE1 TRP 372 far 2 68 3 - 4.7-74.3 HB2 ARG 108 - HE1 TRP 72 far 2 68 3 - 4.8-21.7 HG LEU 84 - HE1 TRP 372 far 2 60 3 - 6.4-81.7 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 7.1-17.4 QE MET 83 - HE1 TRP 372 far 0 90 0 - 7.4-55.8 HB2 LEU 86 - HE1 TRP 372 far 0 71 0 - 9.9-86.0 Violated in 1 structures by 0.07 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 2.1-3.8 3.5=100 QB PRO 40 - HE22 GLN 71 far 6 76 8 - 4.2-12.9 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 5.6-12.1 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 8.4-17.9 Violated in 0 structures by 0.00 A. Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-3.5 3.5=100 HA ARG 44 - HE21 GLN 71 far 2 83 3 - 5.1-11.4 QB PRO 40 - HE21 GLN 71 far 2 76 3 - 4.9-11.6 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.1-16.7 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 4 assignments used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 2.3-4.1 3.5=100 QG GLN 107 - HE22 GLN 71 far 0 93 0 - 6.9-27.3 HG2 GLU 81 - HE22 GLN 371 far 0 99 0 - 7.7-91.6 HG2 GLU 81 - HE22 GLN 71 far 0 99 0 - 10.0-21.6 Violated in 6 structures by 0.03 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.87: HG3 GLU 67 + HE22 GLN 71 OK 87 100 88 100 2.3-13.5 270/1.7=81, 1.8/2471=64, 2467=62, ~2473=52...(8) HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 5.8-21.5 HG2 PRO 40 - HE22 GLN 71 far 0 96 0 - 7.1-15.6 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 7.5-18.4 Violated in 13 structures by 1.30 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.1-4.0 3.5=100 QG GLN 107 - HE21 GLN 71 far 0 99 0 - 6.8-26.3 HG2 GLU 81 - HE21 GLN 371 far 0 95 0 - 7.0-91.0 QG GLN 82 - HE21 GLN 371 far 0 92 0 - 9.7-72.2 Violated in 3 structures by 0.03 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.82: HG3 GLU 67 + HE21 GLN 71 OK 82 100 83 100 2.0-11.8 2469=70, 268/1.7=69, 1.8/2473=67, ~2471=42...(8) HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 6.6-20.4 HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 7.4-17.2 HG2 PRO 40 - HE21 GLN 71 far 0 96 0 - 7.7-15.0 HB2 LEU 89 - HE21 GLN 71 far 0 97 0 - 9.4-21.6 HG3 GLU 76 - HE21 GLN 71 far 0 60 0 - 9.9-22.4 Violated in 6 structures by 1.03 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 1.7-3.4 2624=78, 2.5/275=66, 1.8/272=65, 1355/2.9=49...(15) QB PRO 40 - H GLN 71 far 8 76 10 - 4.4-10.2 HA ARG 44 - H GLN 71 far 0 83 0 - 4.9-10.3 Violated in 1 structures by 0.01 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 1.7-3.8 2628=79, 1.8/271=79, 2.5/275=72, 1348/2.9=39...(11) HG2 GLU 113 - H GLN 71 far 0 60 0 - 5.2-15.6 HG2 GLU 81 - H GLN 71 far 0 85 0 - 7.2-16.7 HG2 GLU 81 - H GLN 371 far 0 85 0 - 8.5-87.4 QG GLN 82 - H GLN 371 far 0 98 0 - 9.1-69.0 QG GLN 107 - H GLN 71 far 0 100 0 - 9.1-23.9 QG GLN 82 - H GLN 71 far 0 98 0 - 9.4-14.9 Violated in 5 structures by 0.03 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.87: HD3 ARG 70 + H GLN 71 OK 87 97 90 100 3.3-6.1 3.2/276=79, 1.8/274=78, 3.0/285=71, 1188/3.6=41...(14) HD3 PRO 75 - H GLN 71 poor 16 71 23 - 5.0-11.0 HD2 ARG 44 - H GLN 71 far 3 57 5 - 2.4-12.1 HD3 ARG 108 - H GLN 71 far 0 99 0 - 7.8-23.6 Violated in 12 structures by 0.68 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 6 assignments used, quality = 0.75: HD2 ARG 70 + H GLN 71 OK 75 81 93 100 2.6-6.3 3.2/276=79, 1.8/273=78, 3.0/285=71, 2578/3.6=39...(14) HB2 PHE 47 - H GLN 71 far 6 73 8 - 3.9-10.7 QD ARG 46 - H GLN 71 far 2 100 3 - 5.4-10.0 HA LEU 73 - H GLN 71 far 0 93 0 - 6.7-7.9 HD2 ARG 108 - H GLN 71 far 0 78 0 - 7.0-24.2 HB2 PHE 50 - H GLN 71 far 0 97 0 - 7.3-14.2 Violated in 13 structures by 0.50 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 11 assignments used, quality = 0.97: QB GLN 71 + H GLN 71 OK 97 97 100 100 2.1-2.8 3.1=93, 2.5/271=49, 2.5/272=45, 2341/225=35...(17) QG GLU 90 - H GLN 71 far 2 98 3 - 3.8-14.6 QB GLU 67 - H GLN 71 far 2 98 3 - 4.5-8.2 HG3 MET 83 - H GLN 71 far 0 85 0 - 6.1-12.7 HG3 PRO 40 - H GLN 71 far 0 83 0 - 6.3-13.2 QG GLU 90 - H GLN 371 far 0 98 0 - 8.0-67.3 HG3 MET 83 - H GLN 371 far 0 85 0 - 8.8-91.0 QB GLU 85 - H GLN 371 far 0 99 0 - 8.9-65.1 QB GLU 85 - H GLN 71 far 0 99 0 - 9.1-12.4 QB GLU 114 - H GLN 71 far 0 89 0 - 9.4-18.3 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.5-16.2 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 10 assignments used, quality = 0.70: QB ARG 70 + H GLN 71 OK 70 71 100 98 1.9-3.4 4.0=57, 2.5/285=45, 3.2/273=33, 3.2/274=33...(18) QG PRO 75 - H GLN 71 far 2 89 3 - 4.3-11.6 HB2 GLU 81 - H GLN 71 far 0 97 0 - 5.6-17.6 HB2 GLU 113 - H GLN 71 far 0 95 0 - 6.5-16.9 HB2 GLU 81 - H GLN 371 far 0 97 0 - 6.5-88.3 HB2 PRO 109 - H GLN 71 far 0 95 0 - 8.0-22.6 QB GLU 76 - H GLN 71 far 0 95 0 - 8.0-15.7 QB GLN 82 - H GLN 371 far 0 100 0 - 9.7-69.7 HG LEU 93 - H GLN 71 far 0 99 0 - 9.8-22.3 QB GLN 82 - H GLN 71 far 0 100 0 - 9.8-13.5 Violated in 1 structures by 0.01 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 2 out of 8 assignments used, quality = 0.78: QD1 LEU 84 + H GLN 71 OK 72 93 78 100 4.4-12.6 8322=75, 2996/3.6=74, 2574/285=62, 2572/5.0=49...(14) QD1 LEU 87 + H GLN 71 OK 21 93 43 54 4.0-11.7 3094/8.7=14, 990/4.6=14, 2556/6.9=9, 2563/8.0=7...(9) ?HB3 LEU 73 - H GLN 71 poor 18 96 35 55 5.0-8.1 2556/6.9=14, 2573/4.0=12, 2636/7.4=11, 209/8.7=9...(9) QD1 LEU 65 - H GLN 71 far 5 100 5 - 5.4-10.2 QD1 LEU 84 - H GLN 371 far 5 93 5 - 4.7-54.8 QD1 LEU 87 - H GLN 371 far 2 93 3 - 5.0-57.1 QD2 LEU 45 - H GLN 71 far 2 73 3 - 3.7-13.5 QD2 LEU 89 - H GLN 71 far 0 90 0 - 8.6-14.7 Violated in 15 structures by 0.88 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 2 out of 5 assignments used, quality = 0.85: QD2 LEU 68 + H GLN 71 OK 78 100 80 98 3.5-6.5 196/2516=62, 2507/271=45, 2463/2253=39, 6.5/220=29...(11) ?HB3 LEU 73 + H GLN 71 OK 29 100 30 95 5.0-8.1 1904/3.6=69, 1933/8322=38, 753/7.9=34, 991/4.6=18...(10) QD2 LEU 87 - H GLN 71 poor 6 60 45 24 4.6-10.2 2.1/277=14, 3109/8322=11 QD2 LEU 87 - H GLN 371 far 0 60 0 - 7.6-58.0 HG LEU 65 - H GLN 71 far 0 99 0 - 8.4-11.5 Violated in 18 structures by 0.40 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 7 assignments used, quality = 0.99: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 2.4-4.0 3.9=100 QB GLU 67 + HE21 GLN 71 OK 80 98 83 99 2.4-10.4 2.5/270=69, 2.5/2473=63, ~268=43, ~2471=39...(9) QG GLU 90 - HE21 GLN 71 far 5 98 5 - 1.8-19.3 HG3 PRO 40 - HE21 GLN 71 far 0 83 0 - 7.0-15.1 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.8-18.2 HG3 MET 83 - HE21 GLN 71 far 0 85 0 - 9.5-15.9 HG3 MET 83 - HE21 GLN 371 far 0 85 0 - 9.9-93.9 Violated in 1 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 2 out of 6 assignments used, quality = 0.99: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.2-4.4 3.9=100 QB GLU 67 + HE22 GLN 71 OK 61 98 63 99 1.9-11.9 2.5/268=68, 2.5/2471=59, ~270=48, ~2473=46...(9) QG GLU 90 - HE22 GLN 71 far 2 98 3 - 2.8-19.2 HG3 PRO 40 - HE22 GLN 71 far 0 83 0 - 6.1-16.5 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.9-19.4 HG3 MET 83 - HE22 GLN 71 far 0 85 0 - 9.2-16.5 Violated in 1 structures by 0.01 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.85: QD2 LEU 68 + HE22 GLN 71 OK 85 100 88 98 2.2-9.4 282/1.7=71, 2451/268=49, 2507/3.5=47, 2457/2471=37...(8) QD2 LEU 87 - HE22 GLN 71 far 2 60 3 - 5.7-13.1 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.3-12.5 Violated in 8 structures by 0.85 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 68 + HE21 GLN 71 OK 92 100 93 99 1.8-8.2 281/1.7=88, 2451/270=59, 2507/3.5=53, 2457/2473=46...(8) QD2 LEU 87 - HE21 GLN 71 far 3 60 5 - 5.3-12.8 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 8.0-12.0 Violated in 6 structures by 0.52 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 3 out of 5 assignments used, quality = 0.92: QD1 LEU 73 + H TRP 72 OK 85 85 100 100 2.1-5.8 2.1/1341=81, 1928/315=71, 5.0/291=55, 6.2/2671=37...(20) HB3 ARG 44 + H TRP 72 OK 32 100 40 80 3.9-10.2 5.8/1652=50, 226/5.4=27, 261/7.4=11, 1812/3.9=10...(9) ?HB3 LEU 73 + H TRP 72 OK 25 42 98 61 3.7-6.1 1777/1341=19, 237/6.3=12, 755/315=10, 1002/291=9...(11) QD2 LEU 62 - H TRP 72 far 0 93 0 - 8.3-11.9 QD2 LEU 62 - H ILE 100 far 0 80 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H ILE 100 OK 98 98 100 100 3.0-5.9 3465/4.0=77, 3472/4.9=61, 3464/4.0=60, 1141/4.5=45...(25) QD2 LEU 96 + H ARG 103 OK 74 100 75 98 4.4-7.1 3592/5.4=47, 2.1/234=39, 3472/3488=31, 1752/6.9=29...(17) Violated in 6 structures by 0.14 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 1 out of 14 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 94 95 100 100 2.0-4.9 2.5/276=79, 1193/3.6=53, 5.0=53, 3.0/273=52...(15) ?HB3 LEU 73 - H GLN 71 poor 8 28 28 - 5.0-8.1 QB LEU 84 - H GLN 71 far 7 100 8 - 3.5-14.8 QE MET 83 - H GLN 71 far 5 90 5 - 4.6-11.6 QB LEU 84 - H GLN 371 far 2 100 3 - 4.6-63.9 QD LYS 80 - H GLN 71 far 0 90 0 - 5.8-15.8 QD LYS 80 - H GLN 371 far 0 90 0 - 5.8-70.8 HB2 LEU 45 - H GLN 71 far 0 100 0 - 6.2-13.3 QB ARG 48 - H GLN 71 far 0 71 0 - 7.2-13.7 QE MET 83 - H GLN 371 far 0 90 0 - 7.2-58.1 HB2 ARG 108 - H GLN 71 far 0 99 0 - 8.5-25.4 HB2 LEU 86 - H GLN 71 far 0 99 0 - 9.0-13.1 HG LEU 89 - H GLN 71 far 0 68 0 - 9.7-18.7 HG2 ARG 78 - H GLN 71 far 0 97 0 - 9.9-17.6 Violated in 14 structures by 0.42 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.43: QG ARG 74 + H GLN 71 OK 43 93 58 79 4.1-10.5 2655/3.6=47, 2616/272=47, 237/193=13, 6.6/222=10 ?HB3 LEU 73 - H GLN 71 poor 14 52 28 - 5.0-8.1 QG ARG 66 - H GLN 71 far 11 85 13 - 3.7-10.3 QB ALA 63 - H GLN 71 far 0 76 0 - 7.6-13.8 Violated in 19 structures by 1.66 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 2 assignments used, quality = 0.00: HA VAL 104 + H GLY 428 far 0 85 0 - 6.7-72.7 HA VAL 104 + H GLY 128 far 0 85 0 - 8.2-20.9 Violated in 20 structures by 13.01 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 1.6-4.6 290=80, 4.6/753=33, 2610/319=33, 1001/106=30...(18) H ARG 48 - H LEU 73 far 0 76 0 - 8.3-13.7 Violated in 3 structures by 0.09 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 2 out of 5 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 1.6-4.6 289=98, 753/4.6=32, 319/2610=32, 106/1001=30...(18) H ARG 70 + H ARG 74 OK 25 60 48 87 3.7-10.5 3.0/314=49, 4.9/3659=24, 4.9/2604=22, 3.3/2098=21...(10) H ARG 108 - H ARG 74 far 0 68 0 - 5.7-24.9 H ARG 108 - H ARG 374 far 0 68 0 - 7.3-75.7 H GLU 41 - H ARG 74 far 0 63 0 - 8.3-18.3 Violated in 3 structures by 0.09 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.82: H TRP 72 + H ARG 74 OK 82 100 83 100 2.7-7.3 315/289=58, 2671/3.0=57, 228/993=42, 3.9/2647=42...(19) HZ2 TRP 72 - H ARG 74 far 7 93 8 - 4.5-8.7 QE PHE 47 - H ARG 74 far 2 87 3 - 5.6-10.8 Violated in 3 structures by 0.39 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.70: H GLU 76 + H ARG 74 OK 70 100 70 100 4.6-7.5 305=77, 310/2706=59, 1741/1739=52, 1012/3.9=49...(11) Violated in 18 structures by 1.09 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.8-2.7 295=100, 1738/1737=34, 296/294=32, 2759/1016=30...(13) H ARG 108 - H VAL 77 far 0 100 0 - 5.6-24.8 H LEU 84 - H VAL 77 far 0 68 0 - 6.5-9.5 H ARG 108 - H VAL 377 far 0 100 0 - 7.9-77.3 H LEU 84 - H VAL 377 far 0 68 0 - 8.5-88.6 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: H GLU 76 + H VAL 77 OK 98 100 100 98 1.8-3.0 307=77, 296/295=39, 1741/1737=34, 3.1/1017=26...(11) Violated in 0 structures by 0.00 A. Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.99: H VAL 77 + H ARG 78 OK 99 100 100 99 1.8-2.7 293=86, 1737/1738=34, 294/296=28, 1016/2759=27...(12) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.1-4.7 306=83, 294/295=74, 3.0/300=50, 1741/1738=46...(13) Violated in 16 structures by 0.24 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 1.5-4.2 4.6=100 H SER 79 - H ARG 378 far 0 98 0 - 9.7-89.2 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 2 assignments used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.3-2.9 2.9=100 HA ARG 78 - H ARG 378 far 0 97 0 - 8.9-87.3 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 100 3.0-5.4 3.6/295=82, 3.0/296=75, 2744/1023=55, 1736/1738=49...(11) HA LEU 86 - H ARG 78 far 0 97 0 - 7.1-14.8 Violated in 14 structures by 0.31 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 2 out of 6 assignments used, quality = 0.95: HB3 SER 79 + H ARG 78 OK 85 100 88 98 3.4-6.7 326/4.6=64, 7.1=33, 7.3/1026=30, 7.4/2829=27...(14) HD2 PRO 75 + H ARG 78 OK 64 100 65 99 2.5-9.5 310/296=61, 4.4/2673=60, 4.8/2672=58, 304/295=44...(11) HB3 SER 111 - H ARG 78 far 0 100 0 - 7.0-17.7 HD2 PRO 75 - H ARG 378 far 0 100 0 - 8.9-86.8 HA GLN 71 - H ARG 78 far 0 90 0 - 9.1-15.4 HB3 SER 79 - H ARG 378 far 0 100 0 - 9.2-91.8 Violated in 12 structures by 0.23 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 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 303 from n15no.peaks (4.19, 7.78, 114.15 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 3.1-3.6 3.6=100 HA LEU 86 - H VAL 77 far 0 100 0 - 7.4-15.7 HA3 GLY 39 - H VAL 77 far 0 73 0 - 9.8-23.7 HA GLU 67 - H VAL 377 far 0 71 0 - 9.8-89.2 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.12 A): 2 out of 6 assignments used, quality = 0.87: HD2 PRO 75 + H VAL 77 OK 81 100 83 98 3.2-8.0 310/294=74, 1735/1737=46, 2.2/3286=39, 301/295=31...(9) HB3 SER 79 + H VAL 77 OK 35 100 40 89 3.8-8.3 301/295=41, 7.4/1018=26, 326/8.0=26, 7.4/2832=25...(8) HB3 SER 111 - H VAL 77 far 2 100 3 - 4.8-18.8 HD2 PRO 75 - H VAL 377 far 0 100 0 - 8.3-86.0 HA GLN 71 - H VAL 77 far 0 90 0 - 8.5-14.9 HA GLN 105 - H VAL 77 far 0 81 0 - 9.8-27.1 Violated in 6 structures by 0.14 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.82: H ARG 74 + H GLU 76 OK 82 100 83 100 4.6-7.5 292=100, 2706/310=68, 1739/1741=60, 3.9/1012=56...(11) Violated in 14 structures by 0.73 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.1-4.7 296=100, 295/294=81, 300/3.0=57, 1738/1741=55...(13) H LEU 84 - H GLU 76 far 2 87 3 - 4.7-9.9 H ARG 108 - H GLU 76 far 0 95 0 - 6.2-25.3 H ARG 108 - H GLU 376 far 0 95 0 - 7.3-78.1 H LEU 84 - H GLU 376 far 0 87 0 - 9.6-89.3 Violated in 6 structures by 0.09 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 1.8-3.0 294=100, 295/296=47, 1737/1741=41, 1017/3.1=31...(11) H ALA 117 - H GLU 76 far 0 76 0 - 9.7-23.7 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 6 assignments used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 2.2-3.6 3.5=100 HA ARG 108 - H GLU 76 far 8 85 10 - 4.0-23.7 HB2 SER 111 - H GLU 76 far 5 71 8 - 3.4-18.2 HA GLN 107 - H GLU 76 far 0 99 0 - 7.5-27.8 HA ARG 108 - H GLU 376 far 0 85 0 - 8.0-80.2 HA GLN 107 - H GLU 376 far 0 99 0 - 8.5-75.1 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 3 assignments used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 86 - H GLU 76 far 0 100 0 - 7.5-15.4 HA GLU 67 - H GLU 76 far 0 89 0 - 8.0-18.4 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 6 assignments used, quality = 1.00: HD2 PRO 75 + H GLU 76 OK 100 100 100 100 2.7-5.6 2.2/2719=65, 1.8/2705=52, 5.6=48, 2706/292=45...(16) HB3 SER 79 - H GLU 76 far 12 99 13 - 4.1-10.0 HB3 SER 111 - H GLU 76 far 7 98 8 - 2.7-18.1 HA GLN 71 - H GLU 76 far 0 73 0 - 6.2-15.1 HA PRO 112 - H GLU 76 far 0 76 0 - 8.0-19.6 HA GLN 105 - H GLU 76 far 0 60 0 - 8.8-27.0 Violated in 9 structures by 0.41 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.92: HD3 PRO 75 + H GLU 76 OK 82 83 100 100 2.7-5.6 1.8/310=79, 2.2/2719=66, 5.6=50, 4.8/292=40...(16) QD ARG 74 + H GLU 76 OK 53 100 55 96 4.0-8.3 3.2/1012=50, 5.1/292=37, 5.9/310=33, 2653/6.6=27...(13) HD2 ARG 44 - H GLU 76 far 0 92 0 - 9.4-18.4 HD3 PRO 75 - H GLU 376 far 0 83 0 - 9.7-87.0 Violated in 9 structures by 0.26 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 4 assignments used, quality = 0.00: HA ARG 108 + H ARG 74 far 4 85 5 - 3.9-22.7 HA3 GLY 110 + H ARG 74 far 0 90 0 - 5.6-19.6 HB2 SER 111 + H ARG 74 far 0 95 0 - 6.1-15.9 HA ARG 108 + H ARG 374 far 0 85 0 - 6.4-77.8 Violated in 20 structures by 6.16 A. Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A): 2 out of 8 assignments used, quality = 0.99: HD2 PRO 75 + H ARG 74 OK 99 100 100 99 1.0-4.8 2706=63, 1.8/2704=56, 2687/314=35, 2707/289=31...(19) HA GLN 71 + H ARG 74 OK 30 90 38 88 4.1-10.1 3.6/291=35, 5.4/314=24, 5.8/2647=17, 6.4/289=16...(14) HB3 SER 79 - H ARG 74 far 2 100 3 - 3.2-11.8 HB3 SER 111 - H ARG 74 far 0 100 0 - 5.9-16.3 HA GLN 105 - H ARG 74 far 0 81 0 - 6.7-24.5 HA GLN 91 - H ARG 74 far 0 71 0 - 7.0-19.7 HA GLN 91 - H ARG 374 far 0 71 0 - 9.4-85.1 HA PRO 112 - H ARG 74 far 0 92 0 - 9.6-17.9 Violated in 9 structures by 0.21 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.77: HA ARG 70 + H ARG 74 OK 77 100 78 100 1.7-8.4 2610=97, 319/289=41, 2688/2704=40, 2687/2706=40...(19) HD3 PRO 109 - H ARG 74 far 5 90 5 - 4.4-22.5 HD3 PRO 109 - H ARG 374 far 0 90 0 - 7.5-75.3 Violated in 3 structures by 0.73 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.93: H TRP 72 + H LEU 73 OK 93 97 100 97 1.7-4.1 4.7=38, 228/750=36, 3.9/2646=29, 291/289=25...(18) Violated in 3 structures by 0.10 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.62: HD1 TRP 72 + H LEU 73 OK 62 63 100 99 2.8-4.6 3.9/750=52, 3.9/2646=49, 50/3.6=45, 5.4/315=40...(14) Violated in 7 structures by 0.07 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 2.9-3.6 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 5 assignments used, quality = 0.00: HA ARG 108 + H LEU 73 far 5 96 5 - 5.8-22.2 HA3 GLY 110 + H LEU 73 far 0 76 0 - 6.9-18.8 HB2 SER 111 + H LEU 73 far 0 99 0 - 7.7-17.2 HA ARG 108 + H LEU 373 far 0 96 0 - 8.6-76.6 HA GLN 107 + H LEU 73 far 0 73 0 - 9.0-25.9 Violated in 20 structures by 5.96 A. Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.90: HA ARG 70 + H LEU 73 OK 90 98 93 99 2.8-6.7 2610/289=64, 2687/2707=43, 2688/2703=38, 1904/753=32...(17) HD3 PRO 109 - H LEU 73 far 0 99 0 - 6.7-22.0 Violated in 3 structures by 0.32 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.80: H MET 83 + H SER 79 OK 80 97 83 99 2.2-6.3 349=82, 4.3/1031=56, 4.6/322=50, 1077/4.6=48...(9) H MET 83 - H SER 379 far 0 97 0 - 8.1-91.8 Violated in 11 structures by 0.85 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 1.5-4.2 4.6=82, 2.9/328=81, 4.1/1035=58, 4.9/2830=37...(14) H ARG 108 - H SER 79 far 0 97 0 - 6.9-23.3 H LEU 73 - H SER 79 far 0 92 0 - 7.7-12.1 H ARG 78 - H SER 379 far 0 83 0 - 9.7-89.2 Violated in 2 structures by 0.02 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.89: H GLN 82 + H SER 79 OK 89 97 93 99 3.0-5.1 340=90, 1056/1031=58, 338/349=41, 342/3.0=25...(11) H GLU 85 - H SER 79 far 2 96 3 - 5.0-9.2 H GLU 85 - H SER 379 far 0 96 0 - 7.3-90.0 H GLN 82 - H SER 379 far 0 97 0 - 7.9-90.4 Violated in 18 structures by 0.71 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 2.7-4.5 4.6=100 H LYS 80 - H SER 379 far 0 97 0 - 6.4-95.1 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 2 assignments used, quality = 0.00: H LEU 87 + H SER 79 far 0 83 0 - 7.4-12.9 H LEU 87 + H SER 379 far 0 83 0 - 9.9-90.5 Violated in 20 structures by 6.02 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 7 assignments used, quality = 0.94: HB3 SER 79 + H SER 79 OK 94 97 100 97 2.1-3.8 3.7=82, 1.8/330=36, 332/4.6=26, 6.4/328=16...(12) HD2 PRO 75 - H SER 79 far 12 95 13 - 3.4-10.0 HB3 SER 111 - H SER 79 far 0 99 0 - 6.3-15.4 HA PRO 112 - H SER 79 far 0 99 0 - 9.4-17.2 HA PRO 112 - H SER 379 far 0 99 0 - 9.5-84.5 HB3 SER 79 - H SER 379 far 0 97 0 - 9.7-93.9 HD2 PRO 75 - H SER 379 far 0 95 0 - 9.9-89.5 Violated in 3 structures by 0.04 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 8 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 98 100 100 98 2.5-3.7 3.7=78, 1.8/326=70, 6.4/328=15, 342/322=14...(14) HA VAL 77 - H SER 79 poor 20 89 23 - 3.2-6.9 HA PRO 109 - H SER 79 far 0 83 0 - 6.4-17.9 HA PRO 109 - H SER 379 far 0 83 0 - 7.7-80.2 HA SER 79 - H SER 379 far 0 100 0 - 7.7-94.0 HB2 SER 79 - H SER 379 far 0 100 0 - 8.1-94.4 HA GLU 41 - H SER 79 far 0 73 0 - 9.7-19.3 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 2 assignments used, quality = 0.66: HA ARG 78 + H SER 79 OK 66 68 100 97 2.2-3.4 3.6=75, 3.0/1035=45, 2.9/321=35, 3.8/2830=26...(11) HA ARG 78 - H SER 379 far 0 68 0 - 7.5-89.5 Violated in 17 structures by 0.10 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.0-3.3 334=100, 1049/4.0=73, 1048/4.0=64, 1047/1041=47...(17) H GLU 81 - H LYS 380 far 5 100 5 - 1.6-96.0 H ARG 66 - H LYS 80 far 0 63 0 - 9.1-19.0 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 8 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 98 100 100 98 2.5-3.7 3.7=78, 1.8/326=70, 6.4/328=15, 342/322=14...(14) HA VAL 77 - H SER 79 poor 20 89 23 - 3.2-6.9 HA PRO 109 - H SER 79 far 0 83 0 - 6.4-17.9 HA PRO 109 - H SER 379 far 0 83 0 - 7.7-80.2 HA SER 79 - H SER 379 far 0 100 0 - 7.7-94.0 HB2 SER 79 - H SER 379 far 0 100 0 - 8.1-94.4 HA GLU 41 - H SER 79 far 0 73 0 - 9.7-19.3 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 8 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.1-3.4 3.6=100 HB2 SER 79 + H LYS 80 OK 98 100 100 98 1.4-4.4 4.5=71, 1.8/332=67, 344/334=24, 327/4.6=23...(12) HA SER 79 - H LYS 380 far 5 100 5 - 4.6-97.1 HA PRO 109 - H LYS 80 far 4 83 5 - 4.8-19.0 HB2 SER 79 - H LYS 380 far 2 100 3 - 3.6-97.8 HA VAL 77 - H LYS 80 far 2 89 3 - 5.3-9.7 HA VAL 77 - H LYS 380 far 0 89 0 - 6.6-88.9 HA GLU 41 - H LYS 80 far 0 73 0 - 7.6-20.3 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 9 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.2-4.4 4.5=89, 326/4.6=52, 1.8/331=42, 2846/334=38...(8) HD2 PRO 75 - H LYS 80 far 7 100 8 - 3.6-12.2 HB3 SER 79 - H LYS 380 far 2 100 3 - 5.3-97.0 HB3 SER 111 - H LYS 80 far 0 100 0 - 6.1-17.2 HA GLN 71 - H LYS 380 far 0 90 0 - 6.3-87.2 HA PRO 112 - H LYS 80 far 0 92 0 - 6.4-16.5 HA GLN 105 - H LYS 80 far 0 81 0 - 7.2-24.2 HD2 PRO 75 - H LYS 380 far 0 100 0 - 7.5-93.1 HA GLN 71 - H LYS 80 far 0 90 0 - 7.7-14.7 Violated in 4 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 8 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.5-2.9 2.9=100 HA LYS 80 - H LYS 380 far 5 100 5 - 4.1-97.2 HD3 PRO 112 - H LYS 80 far 2 81 3 - 5.3-13.9 HA LEU 84 - H LYS 80 far 2 78 3 - 5.0-10.0 HA ARG 66 - H LYS 80 far 0 92 0 - 7.3-16.7 HA GLU 113 - H LYS 80 far 0 95 0 - 8.2-19.4 HA LEU 84 - H LYS 380 far 0 78 0 - 8.6-93.8 HA ARG 66 - H LYS 380 far 0 92 0 - 9.0-93.9 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 = 1.00: H LYS 80 + H GLU 81 OK 100 100 100 100 2.0-3.3 329=69, 4.0/1049=59, 4.0/1048=52, 1041/1047=36...(17) H LYS 80 - H GLU 381 far 2 100 3 - 1.6-96.0 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 5 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 100 1.9-3.3 339=82, 1062/4.0=38, 338/350=31, 4.6/2921=30...(21) H GLU 85 - H GLU 81 far 17 96 18 - 4.1-8.0 H GLN 82 - H GLU 381 far 2 97 3 - 4.9-94.1 H GLU 85 - H GLU 381 far 0 96 0 - 6.6-93.7 HE21 GLN 71 - H GLU 381 far 0 100 0 - 7.3-89.1 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 2 assignments used, quality = 0.95: H MET 83 + H GLU 81 OK 95 95 100 100 3.2-4.4 350=94, 338/335=73, 2918/3.0=59, 1648/1649=56...(16) H MET 83 - H GLU 381 far 2 95 3 - 5.8-93.8 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 6 assignments used, quality = 0.97: H LEU 84 + H GLU 81 OK 97 97 100 100 4.1-6.1 2917/3.0=81, 353/336=66, 3025/1046=66, 2904/3.6=47...(9) H ARG 78 - H GLU 81 poor 19 97 25 78 3.7-8.7 7.1/2846=28, 5.7/344=26, 7.9/334=26, 1647/1649=21...(7) H ARG 108 - H GLU 81 far 0 81 0 - 6.8-19.7 H ARG 78 - H GLU 381 far 0 97 0 - 7.3-90.8 H LEU 84 - H GLU 381 far 0 97 0 - 7.4-93.3 H GLY 106 - H GLU 81 far 0 60 0 - 7.9-23.3 Violated in 12 structures by 0.29 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + H GLN 82 OK 97 99 100 98 1.6-2.8 347=50, 4.3/1056=40, 3.8/1061=35, 350/335=34...(17) H MET 83 - H GLN 382 far 0 99 0 - 7.7-91.3 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 1.9-3.3 335=93, 4.0/1062=44, 350/338=35, 2921/4.6=33...(21) H GLU 81 - H GLN 382 far 2 97 3 - 4.9-94.1 Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.86: H SER 79 + H GLN 82 OK 86 93 93 99 3.0-5.1 322=89, 1031/1056=56, 320/338=34, 3.0/342=26...(11) H SER 79 - H GLN 382 far 0 93 0 - 7.9-90.4 Violated in 18 structures by 0.73 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.7-2.9 3.0=100 HA GLN 82 - H GLN 382 far 0 96 0 - 7.8-92.0 QA GLY 106 - H GLN 82 far 0 97 0 - 7.9-21.5 HA LEU 89 - H GLN 382 far 0 100 0 - 8.3-89.5 HA LEU 89 - H GLN 82 far 0 100 0 - 8.6-14.9 HA ALA 115 - H GLN 82 far 0 100 0 - 9.5-18.3 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 7 assignments used, quality = 1.00: HA SER 79 + H GLN 82 OK 96 100 100 96 3.8-5.4 3.0/340=73, 344/335=33, 4.8/2905=27, 7.2/2836=20...(11) HB2 SER 79 + H GLN 82 OK 92 100 100 92 1.9-5.9 3.7/340=62, 344/335=32, 6.2/2905=20, 3034/5.0=19...(10) HA PRO 109 - H GLN 82 far 6 83 8 - 3.5-15.9 HA SER 79 - H GLN 382 far 2 100 3 - 5.2-92.8 HB2 SER 79 - H GLN 382 far 2 100 3 - 5.5-92.7 HA VAL 77 - H GLN 82 far 2 89 3 - 4.6-11.8 HA PRO 109 - H GLN 382 far 0 83 0 - 9.3-83.5 Violated in 1 structures by 0.01 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 3.85 A): 2 out of 8 assignments used, quality = 1.00: HA SER 79 + H GLU 81 OK 95 100 100 95 3.3-4.6 3.6/334=47, 3.0/2846=33, 342/335=21, 6.5/1049=21...(15) HB2 SER 79 + H GLU 81 OK 92 100 100 92 2.2-4.7 1.8/346=40, 4.5/334=37, 342/335=20, 1644/1649=17...(13) HB2 SER 79 - H GLU 381 far 5 100 5 - 3.9-95.2 HA VAL 77 - H GLU 81 far 4 89 5 - 5.0-11.6 HA SER 79 - H GLU 381 far 2 100 3 - 2.8-95.3 HA PRO 109 - H GLU 81 far 0 83 0 - 5.6-16.6 HA VAL 77 - H GLU 381 far 0 89 0 - 7.8-89.2 HA GLU 41 - H GLU 81 far 0 73 0 - 9.3-21.2 Violated in 2 structures by 0.02 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 6 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 2 100 3 - 4.3-95.2 HA2 GLY 110 - H GLU 81 far 2 95 3 - 2.1-17.9 HD3 PRO 112 - H GLU 81 far 0 68 0 - 6.5-12.3 HD2 PRO 40 - H GLU 81 far 0 95 0 - 8.6-20.0 HD3 PRO 112 - H GLU 381 far 0 68 0 - 9.9-90.4 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 2 out of 13 assignments used, quality = 0.94: HB3 SER 79 + H GLU 81 OK 83 89 100 94 2.5-4.6 4.5/334=41, 1.8/344=40, 2846=37, 3.0/344=32...(11) HA GLN 82 + H GLU 81 OK 62 65 95 99 4.6-5.5 3.0/335=71, 3.6/350=46, 2.5/1050=31, 6.0/2921=27...(13) HB3 SER 111 - H GLU 81 far 2 93 3 - 5.5-16.3 HB3 SER 79 - H GLU 381 far 2 89 3 - 5.1-95.8 HD2 PRO 75 - H GLU 81 far 2 83 3 - 4.8-13.2 HA GLN 71 - H GLU 381 far 0 100 0 - 5.7-84.6 HA GLN 105 - H GLU 81 far 0 99 0 - 5.8-21.7 HD2 PRO 75 - H GLU 381 far 0 83 0 - 6.1-90.5 QA GLY 106 - H GLU 81 far 0 63 0 - 6.3-21.4 HA GLN 82 - H GLU 381 far 0 65 0 - 6.9-92.5 HA GLN 71 - H GLU 81 far 0 100 0 - 7.8-15.5 HA PRO 112 - H GLU 81 far 0 100 0 - 8.4-14.8 HB3 SER 111 - H GLU 381 far 0 93 0 - 9.6-89.2 Violated in 7 structures by 0.08 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 2 out of 4 assignments used, quality = 0.99: H GLN 82 + H MET 83 OK 94 97 100 98 1.6-2.8 338=74, 1056/4.3=31, 335/350=29, 1061/3.8=28...(16) H GLU 85 + H MET 83 OK 87 96 95 96 3.0-4.8 355/348=43, 1083/3.8=38, 385/3.6=35, 1086/4.0=34...(14) H GLN 82 - H MET 383 far 0 97 0 - 7.7-91.3 H GLU 85 - H MET 383 far 0 96 0 - 8.0-91.0 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 4 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 100 2.3-3.3 353=85, 1078/3.8=39, 3.1/3014=27, 355/356=27...(17) H ARG 78 - H MET 83 far 3 68 5 - 4.0-7.7 H LEU 84 - H MET 383 far 0 100 0 - 8.1-92.2 H ARG 78 - H MET 383 far 0 68 0 - 8.4-89.6 Violated in 2 structures by 0.02 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.81: H SER 79 + H MET 83 OK 81 98 83 100 2.2-6.3 320=96, 322/338=64, 1031/4.3=60, 4.6/1077=55...(9) H LEU 89 - H MET 83 far 0 73 0 - 6.4-10.9 H SER 79 - H MET 383 far 0 98 0 - 8.1-91.8 H ALA 116 - H MET 383 far 0 68 0 - 9.5-81.7 H LEU 89 - H MET 383 far 0 73 0 - 9.7-89.3 H LEU 68 - H MET 83 far 0 85 0 - 9.8-16.2 Violated in 11 structures by 0.72 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + H MET 83 OK 100 100 100 100 3.2-4.4 336=83, 335/338=70, 3.6/2903=50, 3.0/2918=49...(16) H GLU 81 - H MET 383 far 2 100 3 - 5.8-93.8 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 3 assignments used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.5-2.9 3.0=100 HD2 PRO 109 - H MET 83 far 0 99 0 - 5.4-19.6 HA MET 83 - H MET 383 far 0 99 0 - 7.4-89.8 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 9 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.2-3.6 3.6=100 HA GLN 71 - H MET 383 far 0 76 0 - 7.0-86.4 HA LEU 89 - H MET 83 far 0 83 0 - 8.1-13.6 HA GLN 105 - H MET 83 far 0 87 0 - 8.4-20.6 HA PRO 112 - H MET 83 far 0 73 0 - 8.8-14.0 HA GLN 71 - H MET 83 far 0 76 0 - 9.3-13.3 QA GLY 106 - H MET 83 far 0 100 0 - 9.6-21.7 HA GLN 82 - H MET 383 far 0 100 0 - 9.7-89.7 HA LEU 89 - H MET 383 far 0 83 0 - 9.8-87.2 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 2 assignments used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.3-3.3 348=94, 3.8/1078=42, 3014/3.1=33, 356/355=31...(17) H MET 83 - H LEU 384 far 0 95 0 - 8.1-92.2 Violated in 1 structures by 0.01 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 2 out of 5 assignments used, quality = 1.00: H GLU 85 + H LEU 84 OK 100 100 100 100 2.0-3.1 355=90, 1087/3.1=51, 1083/1078=39, 3024/3025=35...(17) H GLN 82 + H LEU 84 OK 40 68 70 84 3.3-5.4 3.6/2917=32, 4.6/348=30, 1061/4.3=18, 335/337=16...(13) H GLN 82 - H LEU 384 far 0 68 0 - 7.9-90.8 HE21 GLN 71 - H LEU 84 far 0 96 0 - 9.2-17.3 HE21 GLN 71 - H LEU 384 far 0 96 0 - 9.9-90.4 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 3 assignments used, quality = 0.99: H LEU 84 + H GLU 85 OK 99 100 100 99 2.0-3.1 354=71, 3.1/1087=54, 1078/1083=41, 3025/3024=37...(18) H ARG 78 - H GLU 85 far 0 68 0 - 5.9-10.5 H GLY 106 - H GLU 85 far 0 93 0 - 8.2-19.5 Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.95: H MET 83 + H GLU 85 OK 95 95 100 100 3.0-4.8 353/355=80, 3.8/1083=77, 3.6/385=73, 4.0/1086=72...(15) H MET 83 - H GLU 385 far 0 95 0 - 8.0-91.0 Violated in 1 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + H GLU 85 OK 100 100 100 100 3.8-4.6 359/360=74, 3011/1087=60, 3017/3.6=56, 1107/1089=33...(18) H LEU 87 - H GLU 385 far 0 100 0 - 8.5-88.7 Violated in 4 structures by 0.02 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.2-2.9 360=91, 1093/1083=38, 383/3.6=33, 3009/1087=33...(23) HD1 TRP 72 - H GLU 85 far 0 68 0 - 7.1-12.1 HZ PHE 47 - H GLU 85 far 0 76 0 - 7.3-12.5 HZ PHE 47 - H GLU 385 far 0 76 0 - 8.4-90.9 H LEU 86 - H GLU 385 far 0 95 0 - 9.4-89.6 Violated in 0 structures by 0.00 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 1.9-2.5 363=80, 364/362=30, 3084/3.9=30, 3076/3075=30...(22) H LEU 87 - H LEU 386 far 0 100 0 - 6.1-90.8 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 6 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.2-2.9 358=94, 1083/1093=41, 3.6/383=36, 357/359=35...(23) H GLN 82 - H LEU 86 far 0 68 0 - 5.4-7.9 H ALA 43 - H LEU 86 far 0 89 0 - 8.1-18.0 H GLN 82 - H LEU 386 far 0 68 0 - 8.9-89.8 H GLU 85 - H LEU 386 far 0 100 0 - 9.4-89.6 H ALA 42 - H LEU 86 far 0 100 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 5 assignments used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.8-4.7 355/360=75, 1078/1093=74, 3.0/383=69, 3.6/382=67...(13) H ARG 108 - H LEU 86 far 2 60 3 - 6.0-18.4 H ARG 78 - H LEU 86 far 0 85 0 - 6.1-12.2 H LEU 84 - H LEU 386 far 0 100 0 - 8.5-91.3 H GLY 106 - H LEU 86 far 0 81 0 - 8.8-19.5 Violated in 1 structures by 0.01 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 3.2-4.6 364/359=73, 372/3.6=62, 370=55, 3.6/377=46...(23) H VAL 88 - H LEU 386 far 0 100 0 - 7.7-90.8 Violated in 4 structures by 0.02 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 1.9-2.5 359=100, 362/364=32, 3.9/3084=32, 3075/3076=31...(23) HZ PHE 47 - H LEU 87 poor 17 92 23 84 4.1-9.3 88/376=36, 321/369=28, 296/3100=22, 294/1107=15...(11) HD1 TRP 72 - H LEU 87 far 0 87 0 - 5.4-12.6 HZ PHE 47 - H LEU 387 far 0 92 0 - 6.0-91.9 H LEU 86 - H LEU 387 far 0 100 0 - 6.1-90.8 HD1 TRP 72 - H LEU 387 far 0 87 0 - 9.4-83.8 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 2 assignments used, quality = 0.96: H VAL 88 + H LEU 87 OK 96 96 100 100 1.6-2.8 369=88, 3.0/376=46, 362/359=35, 1119/4.0=35...(25) H VAL 88 - H LEU 387 far 0 96 0 - 7.7-90.0 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 8 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 2.4-3.2 401=98, 4.1/1121=45, 4.1/2768=39, 366/369=36...(22) H LEU 68 - H VAL 88 far 0 100 0 - 5.8-16.5 H LEU 68 - H VAL 388 far 0 100 0 - 8.2-89.8 H SER 79 - H VAL 88 far 0 71 0 - 8.8-13.2 H ALA 116 - H VAL 88 far 0 97 0 - 8.9-12.9 H LEU 89 - H VAL 388 far 0 99 0 - 9.4-87.7 H SER 79 - H VAL 388 far 0 71 0 - 9.7-90.8 H ALA 116 - H VAL 388 far 0 97 0 - 9.9-80.2 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 8 assignments used, quality = 0.99: H LEU 89 + H LEU 87 OK 99 99 100 100 3.3-4.9 365/369=73, 3.6/376=68, 3088/3.6=61, 4.1/1107=57...(14) H LEU 68 - H LEU 87 far 0 100 0 - 6.9-14.8 H SER 79 - H LEU 87 far 0 71 0 - 7.4-12.9 H LEU 89 - H LEU 387 far 0 99 0 - 8.3-87.2 H ALA 116 - H LEU 87 far 0 97 0 - 8.7-14.3 H ALA 116 - H LEU 387 far 0 97 0 - 8.9-79.7 H LEU 68 - H LEU 387 far 0 100 0 - 9.7-91.4 H SER 79 - H LEU 387 far 0 71 0 - 9.9-90.5 Violated in 2 structures by 0.02 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 3.2-4.4 405=100, 404/401=78, 407/3.6=69, 8205/2768=66...(16) H ALA 63 - H VAL 388 far 0 90 0 - 8.3-84.8 H ALA 63 - H VAL 88 far 0 90 0 - 8.6-13.6 H GLU 90 - H VAL 388 far 0 100 0 - 8.6-88.9 Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.94: H GLN 91 + H VAL 88 OK 82 85 98 99 4.0-5.9 1160/1121=66, 4.6/405=51, 3155/3.0=48, 1159/2768=45...(12) H GLU 85 + H VAL 88 OK 65 65 100 100 4.4-5.8 3.0/372=82, 4.5/362=56, 3.6/3020=55, 1084/3.9=53...(17) 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 3 assignments used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 1.6-2.8 364=96, 376/3.0=48, 4.0/1119=39, 359/362=38...(25) H LEU 87 - H VAL 388 far 0 100 0 - 7.7-90.0 H ARG 46 - H VAL 88 far 0 76 0 - 9.0-16.7 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 6 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.2-4.6 362=98, 359/369=73, 3.6/372=62, 377/3.6=46...(23) HZ PHE 47 + H VAL 88 OK 80 92 88 100 2.8-10.3 321=84, 3153/3.0=75, 294/4.0=55, 293/4.0=55...(18) HD1 TRP 72 - H VAL 88 far 9 87 10 - 4.7-14.5 HZ PHE 47 - H VAL 388 far 5 92 5 - 4.8-90.7 H LEU 86 - H VAL 388 far 0 100 0 - 7.7-90.8 HD1 TRP 72 - H VAL 388 far 0 87 0 - 8.7-82.5 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 2 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.1-3.6 3.6=100 HA LEU 87 - H VAL 388 far 0 100 0 - 6.8-88.5 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 8 assignments used, quality = 0.93: HA GLU 85 + H VAL 88 OK 93 98 95 100 3.3-5.7 3045=97, 3151/1121=60, 3.6/362=47, 3032/4.0=38...(18) HA LEU 68 - H VAL 88 far 2 100 3 - 5.4-16.7 HA GLU 90 - H VAL 88 far 0 65 0 - 5.8-7.0 HA ALA 43 - H VAL 88 far 0 89 0 - 6.0-17.9 HA GLU 114 - H VAL 388 far 0 76 0 - 7.0-78.9 HA GLU 90 - H VAL 388 far 0 65 0 - 7.7-88.3 HA ALA 42 - H VAL 88 far 0 100 0 - 8.7-19.5 HA LEU 68 - H VAL 388 far 0 100 0 - 9.5-87.6 Violated in 14 structures by 0.42 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.6-2.9 3.0=100 HA LEU 93 - H VAL 88 far 0 60 0 - 8.7-11.7 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 2 assignments used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.8-2.9 2.9=100 HA LEU 87 - H LEU 387 far 0 100 0 - 5.3-89.8 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 5 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.2-3.6 3.6=100 HA LEU 86 - H LEU 387 far 2 100 3 - 5.6-91.4 HA GLU 67 - H LEU 87 far 0 71 0 - 6.5-15.0 HA GLU 76 - H LEU 87 far 0 99 0 - 8.0-15.2 HA GLU 67 - H LEU 387 far 0 71 0 - 9.7-91.1 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.91: HA VAL 88 + H LEU 87 OK 91 92 100 99 4.0-5.2 3.0/364=68, 3.2/1107=51, 3.6/366=42, 3138/3011=27...(19) HA LEU 93 - H LEU 87 far 0 81 0 - 8.3-13.0 HA2 GLY 94 - H LEU 87 far 0 68 0 - 8.6-13.3 HA VAL 88 - H LEU 387 far 0 92 0 - 10.0-88.7 Violated in 20 structures by 0.82 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.4-5.2 2.9/359=95, 847/1097=74, 3.6/362=72, 6.2=56...(17) HA LEU 87 - H LEU 386 far 5 99 5 - 4.9-89.3 HA PRO 109 - H LEU 86 far 3 65 5 - 5.7-14.5 HA PRO 109 - H LEU 386 far 2 65 3 - 6.4-79.8 HA GLU 41 - H LEU 86 far 0 76 0 - 6.8-16.8 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 5 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 86 - H LEU 386 far 0 100 0 - 6.7-91.7 HA GLU 76 - H LEU 86 far 0 100 0 - 7.2-14.6 HA GLU 67 - H LEU 86 far 0 89 0 - 8.5-14.9 HA GLU 67 - H LEU 386 far 0 89 0 - 9.0-91.9 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 7 assignments used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.2-3.5 3.6=100 HA GLU 114 - H LEU 386 far 3 100 3 - 4.0-79.2 HA ALA 63 - H LEU 386 far 0 93 0 - 7.6-86.3 HA ALA 63 - H LEU 86 far 0 93 0 - 7.7-15.6 HA ALA 42 - H LEU 86 far 0 63 0 - 7.9-20.2 HA LEU 68 - H LEU 86 far 0 83 0 - 8.2-13.7 HA GLU 114 - H LEU 86 far 0 100 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 4.68 A): 1 out of 13 assignments used, quality = 0.78: HA GLN 82 + H LEU 86 OK 78 100 80 98 4.3-7.0 385/360=61, 4.7/382=54, 8318/3023=47, 6.4/1093=35...(10) HA PRO 112 - H LEU 86 far 4 73 5 - 4.7-12.1 HA LEU 89 - H LEU 86 far 0 83 0 - 6.2-8.7 HA GLN 105 - H LEU 86 far 0 87 0 - 7.0-17.2 HA GLN 91 - H LEU 86 far 0 93 0 - 7.4-11.8 QA GLY 106 - H LEU 86 far 0 100 0 - 7.5-18.5 QD PRO 38 - H LEU 86 far 0 63 0 - 8.0-19.8 HA ALA 115 - H LEU 386 far 0 85 0 - 8.6-78.8 HA ALA 115 - H LEU 86 far 0 85 0 - 8.8-15.8 HA PRO 112 - H LEU 386 far 0 73 0 - 9.1-84.4 HA GLN 71 - H LEU 386 far 0 76 0 - 9.2-85.7 HA GLN 59 - H LEU 86 far 0 100 0 - 9.3-18.3 HA LEU 89 - H LEU 386 far 0 83 0 - 9.9-86.0 Violated in 18 structures by 1.06 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.99: HA MET 83 + H LEU 86 OK 99 99 100 100 3.5-5.0 3.0/1093=63, 3062/3080=52, 2975/3077=45, 1784/1101=44...(14) HD2 PRO 109 - H LEU 86 far 0 99 0 - 6.7-16.7 HA MET 83 - H LEU 386 far 0 99 0 - 7.1-90.1 HD2 PRO 109 - H LEU 386 far 0 99 0 - 9.3-78.5 HD3 PRO 40 - H LEU 86 far 0 63 0 - 9.4-18.0 Violated in 11 structures by 0.21 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 13 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.0-3.9 3.6/360=68, 2.5/3009=61, 3.0/361=59, 3017/359=43...(22) HD3 PRO 112 - H LEU 86 far 6 63 10 - 1.9-8.6 HA LYS 80 - H LEU 86 far 5 96 5 - 5.0-9.1 HA LEU 62 - H LEU 86 far 2 100 3 - 5.8-14.1 HA ARG 66 - H LEU 86 far 2 78 3 - 5.1-11.8 HA ARG 66 - H LEU 386 far 2 78 3 - 5.2-90.5 HD3 PRO 112 - H LEU 386 far 0 63 0 - 6.0-86.3 HA GLU 113 - H LEU 386 far 0 83 0 - 6.4-83.5 HA LEU 84 - H LEU 386 far 0 92 0 - 7.7-90.5 HA GLU 113 - H LEU 86 far 0 83 0 - 8.1-13.5 HA LEU 62 - H LEU 386 far 0 100 0 - 9.5-85.5 HA LYS 80 - H LEU 386 far 0 96 0 - 9.8-93.7 HA LEU 93 - H LEU 86 far 0 68 0 - 9.9-14.1 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 7 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.9 3.0=100 HA GLU 114 - H GLU 385 far 0 99 0 - 5.8-81.1 HA ALA 63 - H GLU 85 far 0 78 0 - 7.4-16.3 HA LEU 68 - H GLU 85 far 0 96 0 - 7.7-15.2 HA ALA 63 - H GLU 385 far 0 78 0 - 8.6-88.1 HA GLU 114 - H GLU 85 far 0 99 0 - 8.6-15.1 HA LEU 68 - H GLU 385 far 0 96 0 - 9.0-88.3 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 3.73 A): 1 out of 10 assignments used, quality = 0.89: HA GLN 82 + H GLU 85 OK 89 96 95 98 2.9-5.3 2.5/1086=70, 3190=46, 8318/3024=43, 3.6/356=37...(14) HA LEU 89 - H GLU 85 far 7 100 8 - 4.8-9.4 HA LEU 65 - H GLU 85 far 0 76 0 - 6.9-15.9 QA GLY 106 - H GLU 85 far 0 97 0 - 7.3-18.3 HA GLN 82 - H GLU 385 far 0 96 0 - 8.5-90.2 HA GLN 91 - H GLU 85 far 0 60 0 - 9.2-13.2 HA LEU 65 - H GLU 385 far 0 76 0 - 9.6-93.3 HA ALA 115 - H GLU 85 far 0 100 0 - 9.7-15.2 HA GLN 59 - H GLU 85 far 0 92 0 - 9.8-18.6 QD PRO 38 - H GLU 85 far 0 95 0 - 9.9-21.1 Violated in 16 structures by 0.55 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 2 out of 12 assignments used, quality = 0.94: HA LEU 84 + H GLU 85 OK 92 92 100 100 2.7-3.6 3.6=100 HA LYS 80 + H GLU 85 OK 25 96 30 88 2.8-7.9 2861/3024=31, 2904/355=30, 2903/356=29, 2991/1083=17...(11) HD3 PRO 112 - H GLU 85 far 9 63 15 - 3.5-8.1 HA ARG 66 - H GLU 85 far 2 78 3 - 2.9-14.3 HA ARG 66 - H GLU 385 far 2 78 3 - 4.8-90.5 HA LEU 62 - H GLU 85 far 0 100 0 - 7.1-16.0 HA GLU 113 - H GLU 85 far 0 83 0 - 7.3-13.6 HA GLU 113 - H GLU 385 far 0 83 0 - 8.2-85.4 HA LEU 93 - H GLU 85 far 0 68 0 - 8.2-15.5 HA LYS 80 - H GLU 385 far 0 96 0 - 8.7-91.7 HD3 PRO 112 - H GLU 385 far 0 63 0 - 8.7-88.2 HA LEU 84 - H GLU 385 far 0 92 0 - 9.6-88.5 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 11 assignments used, quality = 0.96: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.6-2.9 3.0=100 HA LYS 80 + H LEU 84 OK 56 96 65 91 1.7-5.8 2861/3025=27, 2903/353=26, 1639/1647=24, 2904=22...(14) HA ARG 66 - H LEU 84 far 2 78 3 - 4.2-13.9 HD3 PRO 112 - H LEU 84 far 2 63 3 - 4.4-10.0 HA ARG 66 - H LEU 384 far 0 78 0 - 6.9-91.3 HA GLU 113 - H LEU 84 far 0 83 0 - 7.8-13.4 HA LYS 80 - H LEU 384 far 0 96 0 - 8.3-93.5 HA GLU 113 - H LEU 384 far 0 83 0 - 8.6-84.4 HA LEU 84 - H LEU 384 far 0 92 0 - 8.9-90.2 HA LEU 62 - H LEU 84 far 0 100 0 - 9.2-16.7 HD3 PRO 112 - H LEU 384 far 0 63 0 - 9.8-87.2 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 4.95 A): 2 out of 2 assignments used, quality = 1.00: H GLN 64 + HE22 GLN 64 OK 99 99 100 100 2.5-5.3 907/3.5=83, 908/3.5=82, 909/4.6=70, 3.0/394=68...(15) H LEU 62 + HE22 GLN 64 OK 79 100 80 99 4.8-7.2 880/3.5=69, 879/3.5=55, 5.9/926=40, 188/1.7=38...(13) Violated in 2 structures by 0.02 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 1 out of 6 assignments used, quality = 0.91: HA GLU 60 + H ALA 63 OK 91 97 100 94 3.1-4.2 2225/900=58, 3.6/178=47, 2247/176=19, ~2234=19...(13) HA GLU 67 - H ALA 63 far 0 78 0 - 6.4-10.4 HA ALA 117 - H ALA 63 far 0 99 0 - 6.8-13.2 HA2 GLY 57 - H ALA 63 far 0 68 0 - 6.9-9.1 HA THR 56 - H ALA 63 far 0 85 0 - 7.9-10.6 HA GLU 53 - H ALA 63 far 0 100 0 - 8.8-12.1 Violated in 17 structures by 0.22 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 7 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLN 64 - H ALA 63 far 0 87 0 - 4.9-5.5 HA TYR 52 - H ALA 63 far 0 100 0 - 5.3-9.0 HD2 PRO 58 - H ALA 63 far 0 97 0 - 6.7-9.5 HA GLU 85 - H ALA 63 far 0 60 0 - 6.8-16.2 HA GLU 114 - H ALA 63 far 0 92 0 - 7.6-12.5 HA GLU 85 - H ALA 363 far 0 60 0 - 8.7-88.0 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 1 out of 7 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.2-3.5 3.6=100 HA GLU 113 - H ALA 63 far 14 83 18 - 4.2-12.5 HD3 PRO 112 - H ALA 63 far 0 63 0 - 6.0-14.2 HA ARG 66 - H ALA 63 far 0 78 0 - 6.0-8.1 HA GLU 113 - H ALA 363 far 0 83 0 - 7.0-90.8 HD3 PRO 112 - H ALA 363 far 0 63 0 - 9.3-89.7 HA3 GLY 94 - H ALA 63 far 0 97 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 + H GLN 64 far 0 71 0 - 6.7-10.3 HA THR 56 + H GLN 64 far 0 96 0 - 7.8-11.6 HA ALA 55 + H GLN 64 far 0 93 0 - 8.8-14.4 HA ALA 117 + H GLN 64 far 0 73 0 - 9.1-14.8 Violated in 20 structures by 4.55 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 63 + H GLN 64 OK 72 73 100 98 3.3-3.6 3.6=66, 2.1/911=63, 3.0/180=48, ~2062=13...(17) HA TYR 52 - H GLN 64 far 0 73 0 - 5.0-9.1 HA PHE 50 - H GLN 64 far 0 90 0 - 7.9-10.4 HD2 PRO 112 - H GLN 64 far 0 99 0 - 8.0-13.7 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.94: HA GLN 64 + HE22 GLN 64 OK 94 95 100 100 2.0-6.1 1339/3.5=80, 159/3.5=77, 5.5=72, 396/1.7=68...(9) HA PHE 50 - HE22 GLN 64 far 0 99 0 - 7.4-10.7 Violated in 8 structures by 0.31 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.68 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 3.0-6.0 1339/3.5=79, 159/912=78, 394/1.7=71, 5.5=61...(9) HA ALA 63 + HE21 GLN 64 OK 21 73 30 97 4.8-8.1 2.1/917=73, ~926=54, 3.6/188=34, 6.8/912=31...(9) HA TYR 52 - HE21 GLN 64 far 13 73 18 - 4.7-8.4 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 8.1-10.2 HD2 PRO 112 - HE21 GLN 64 far 0 99 0 - 9.5-17.3 Violated in 18 structures by 0.28 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.96: H ARG 46 + H PHE 47 OK 96 99 100 98 2.2-2.8 3.4/677=43, 4.6=38, 658/3.0=29, 1961/4.3=29...(20) H LEU 87 - H PHE 47 far 0 87 0 - 7.8-15.3 Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + H GLY 57 OK 97 98 100 99 4.7-6.0 1776/827=65, 2239/824=59, 859/4.8=49, 4.1/823=36...(9) Violated in 19 structures by 0.57 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 1 out of 5 assignments used, quality = 0.26: HE22 GLN 59 + H GLY 57 OK 26 96 30 89 3.9-9.6 866/4.8=44, 6.6/398=28, ~2128=22, ~845=21...(10) QD PHE 92 - H GLY 57 far 2 90 3 - 5.8-13.2 HZ PHE 92 - H GLY 57 far 0 97 0 - 6.6-16.5 QD PHE 92 - H GLY 357 far 0 90 0 - 7.2-65.8 HZ PHE 92 - H GLY 357 far 0 97 0 - 7.3-89.1 Violated in 20 structures by 2.70 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + H GLY 57 OK 96 96 100 100 1.7-3.7 236/827=67, 235/826=64, 2183/2185=60, 46/5.8=50...(15) 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 2 assignments used, quality = 1.00: H VAL 88 + H LEU 89 OK 100 100 100 100 2.4-3.2 365=95, 1121/4.1=44, 2768/4.1=39, 364/366=35...(22) H VAL 88 - H LEU 389 far 0 100 0 - 9.4-87.7 Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 1 out of 9 assignments used, quality = 0.85: QE PHE 47 + H GLU 90 OK 85 99 90 95 4.3-12.1 3205/1143=42, 425/406=32, 2762/8205=32, 95/6.5=31...(10) HZ2 TRP 72 - H GLU 90 far 7 97 8 - 2.1-11.3 QE PHE 47 - H GLU 390 far 5 99 5 - 4.0-68.0 HZ2 TRP 72 - H GLU 390 far 2 97 3 - 2.4-82.9 H GLU 67 - H GLU 90 far 2 95 3 - 4.9-13.8 HH2 TRP 72 - H GLU 90 far 2 76 3 - 2.2-11.5 HH2 TRP 72 - H GLU 390 far 2 76 3 - 3.4-83.9 H TRP 72 - H GLU 90 far 2 60 3 - 6.1-18.3 H GLU 67 - H GLU 390 far 0 95 0 - 9.7-90.8 Violated in 15 structures by 0.70 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.95: H GLN 91 + H GLU 90 OK 95 98 100 97 2.1-3.0 1157/3.3=54, 4.6=51, 413/406=31, 1159/8205=27...(16) H ALA 115 - H GLU 90 far 0 83 0 - 6.9-11.9 H ALA 115 - H GLU 390 far 0 83 0 - 8.0-82.2 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 6 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 1.8-3.0 412=94, 3.9/1144=46, 1131/1146=44, 4.1/8205=34...(17) H LEU 68 - H GLU 90 far 0 100 0 - 5.9-16.0 H ALA 116 - H GLU 90 far 0 100 0 - 7.5-12.7 H ALA 116 - H GLU 390 far 0 100 0 - 8.2-81.9 H LEU 89 - H GLU 390 far 0 100 0 - 8.3-89.5 H LEU 68 - H GLU 390 far 0 100 0 - 9.5-88.8 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 2 assignments used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 3.2-4.4 367=91, 401/404=74, 3.6/407=65, 2768/8205=60...(16) H VAL 88 - H GLU 390 far 0 100 0 - 8.6-88.9 Violated in 0 structures by 0.00 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.94: H PHE 92 + H GLU 90 OK 94 95 100 100 3.6-4.5 413/403=78, 1164/1143=62, 2935/3.6=60, 2769/8205=52...(15) 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 4 assignments used, quality = 0.97: HA LEU 87 + H GLU 90 OK 97 100 100 97 3.3-4.8 847/3092=50, 3.6/405=49, 3204/1143=46, 5.4/408=36...(11) HA LEU 87 - H GLU 390 far 0 100 0 - 7.1-87.0 HA GLU 41 - H GLU 90 far 0 60 0 - 8.5-20.5 HA ALA 95 - H GLU 90 far 0 100 0 - 8.7-11.4 Violated in 6 structures by 0.09 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.88: HA LEU 86 + H GLU 90 OK 88 96 93 99 4.2-6.5 3087=70, 3088/404=51, 1886/1146=49, 1888/1144=44...(10) HA LEU 86 - H GLU 390 far 2 96 3 - 5.8-89.3 HA LEU 118 - H GLU 390 far 0 93 0 - 7.9-75.1 HA GLU 76 - H GLU 90 far 0 92 0 - 9.0-19.0 Violated in 18 structures by 0.54 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 2 out of 6 assignments used, quality = 0.95: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.6-2.9 2.9=100 HA GLU 85 + H GLU 90 OK 42 81 73 72 2.1-6.2 372/405=26, 5.4/408=22, 3032/8205=18, 325/1144=13...(9) HA LEU 68 - H GLU 90 far 0 92 0 - 6.1-17.9 HA ALA 43 - H GLU 90 far 0 100 0 - 7.5-21.4 HA ALA 42 - H GLU 90 far 0 99 0 - 8.4-24.2 HA LEU 96 - H GLU 90 far 0 93 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 410 from n15no.peaks (3.94, 7.75, 116.53 ppm; 4.00 A): 2 out of 12 assignments used, quality = 1.00: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.4-3.5 3.6=100 HA GLN 91 + H GLU 90 OK 56 65 90 95 4.7-5.5 3.0/403=65, 3.6/406=38, 5.4/1143=36, ~1157=25...(8) HA LEU 65 - H GLU 90 far 2 71 3 - 3.5-14.6 HA LEU 65 - H GLU 390 far 0 71 0 - 7.8-92.2 HA GLN 82 - H GLU 90 far 0 97 0 - 8.0-11.5 HA GLN 59 - H GLU 90 far 0 95 0 - 8.2-15.7 HA ALA 115 - H GLU 90 far 0 99 0 - 8.5-13.6 QA GLY 106 - H GLU 90 far 0 98 0 - 8.5-15.6 HA ALA 115 - H GLU 390 far 0 99 0 - 8.7-80.2 HA ALA 116 - H GLU 390 far 0 87 0 - 8.9-81.3 HA ALA 116 - H GLU 90 far 0 87 0 - 9.2-14.6 HA LEU 89 - H GLU 390 far 0 99 0 - 9.5-87.4 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 2 out of 15 assignments used, quality = 0.65: HD3 PRO 112 + H GLU 90 OK 44 65 78 86 3.1-6.8 3758/1144=34, 470/404=34, 8202/8205=26, 3753/4.8=21...(8) HA LEU 84 + H GLU 90 OK 39 90 50 86 4.5-8.2 3124/3092=46, 3020/405=39, 470/404=33, 8.2/408=21...(6) HA LEU 62 - H GLU 90 far 5 100 5 - 4.4-10.6 HA ARG 66 - H GLU 90 far 4 81 5 - 4.5-11.4 HA LYS 80 - H GLU 90 far 2 97 3 - 5.5-14.5 HD3 PRO 112 - H GLU 390 far 2 65 3 - 6.2-87.7 HA LEU 93 - H GLU 90 far 0 65 0 - 6.6-8.9 HA LEU 62 - H GLU 390 far 0 100 0 - 6.7-87.0 HA GLU 113 - H GLU 390 far 0 85 0 - 6.8-84.9 HA3 GLY 94 - H GLU 90 far 0 98 0 - 7.2-10.1 HA2 GLY 94 - H GLU 90 far 0 78 0 - 7.3-8.8 HA ARG 66 - H GLU 390 far 0 81 0 - 7.5-89.2 HA GLU 113 - H GLU 90 far 0 85 0 - 7.6-12.4 HA LEU 45 - H GLU 90 far 0 90 0 - 8.1-19.0 HA VAL 104 - H GLU 90 far 0 87 0 - 10.0-14.7 Violated in 14 structures by 0.43 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 10 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 1.8-3.0 404=97, 1144/3.9=46, 1146/1131=44, 405/401=33...(17) H GLY 94 - H GLN 101 far 0 70 0 - 6.2-9.9 H GLY 94 - H LEU 89 far 0 87 0 - 7.2-8.5 H ALA 63 - H LEU 389 far 0 60 0 - 7.3-87.5 H ALA 63 - H LEU 89 far 0 60 0 - 7.7-12.9 H ALA 117 - H LEU 389 far 0 100 0 - 7.8-80.6 H GLU 90 - H LEU 389 far 0 97 0 - 8.3-89.5 H ALA 117 - H LEU 89 far 0 100 0 - 9.2-13.7 H VAL 77 - H LEU 89 far 0 73 0 - 9.2-17.1 H VAL 77 - H LEU 389 far 0 73 0 - 9.7-85.1 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLN 91 OK 99 99 100 100 2.0-2.9 420=85, 4.0/1158=34, 1164/1157=29, 427/3.0=28...(18) 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 8 assignments used, quality = 0.73: HA ARG 48 + HE21 GLN 91 OK 73 97 83 92 1.9-20.9 1996=68, 1995/1.7=57, 3.4/1064=22, ~1162=13 HA ARG 48 - HE21 GLN 391 far 5 97 5 - 2.0-88.4 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 7.6-14.8 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 8.0-14.4 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 8.6-13.1 HA2 GLY 110 - HE21 GLN 91 far 0 100 0 - 9.4-20.3 HA GLU 113 - HE21 GLN 391 far 0 71 0 - 9.8-85.6 HA ARG 66 - HE21 GLN 391 far 0 76 0 - 9.9-91.0 Violated in 9 structures by 1.44 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 9 assignments used, quality = 0.98: HA GLN 91 + HE21 GLN 91 OK 97 100 100 97 1.8-4.5 5.5=73, 1858/1.7=70, ~1155=38, 427/6.7=19...(6) HA PHE 92 + HE21 GLN 91 OK 53 81 75 88 3.6-7.5 5.4/1859=34, 3232/1064=31, 1405/3.5=26, 1407/3.5=26...(9) HA GLN 71 - HE21 GLN 91 far 2 99 3 - 4.3-21.7 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 6.8-26.0 HA ARG 46 - HE21 GLN 391 far 0 98 0 - 7.4-88.3 HA GLN 105 - HE21 GLN 91 far 0 100 0 - 8.2-15.9 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 8.4-13.3 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 8.7-16.2 HB3 SER 111 - HE21 GLN 91 far 0 78 0 - 8.9-16.8 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 2 out of 5 assignments used, quality = 0.91: HA ALA 95 + HE21 GLN 91 OK 84 95 90 99 2.3-6.9 ~1719=80, 2.1/1064=64, ~446=58, ~1162=52...(7) HA CYS 49 + HE21 GLN 91 OK 44 85 83 63 2.9-24.7 5.3/414=55, 5.9/1064=17 HA LEU 87 - HE21 GLN 91 far 16 92 18 - 5.0-9.9 HA CYS 49 - HE21 GLN 391 far 4 85 5 - 4.0-91.0 HA PRO 38 - HE21 GLN 91 far 0 97 0 - 9.9-32.8 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 - 6.0-13.4 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 7 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.6-3.3 421=99, 444/429=53, 2.9/428=47, 422/430=37...(21) H LEU 62 - H PHE 92 far 0 81 0 - 5.9-11.8 H LEU 62 - H PHE 392 far 0 81 0 - 7.0-85.9 H GLN 64 - H PHE 392 far 0 96 0 - 7.1-89.5 H GLN 64 - H PHE 92 far 0 96 0 - 7.9-14.0 HE1 HIS 51 - H PHE 92 far 0 89 0 - 8.7-27.0 H LEU 45 - H PHE 92 far 0 57 0 - 10.0-20.9 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 4 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.0-2.9 413=99, 1158/4.0=38, 1157/1164=33, 3.0/427=31...(19) H ALA 115 - H PHE 92 far 0 65 0 - 7.0-11.2 H ALA 115 - H PHE 392 far 0 65 0 - 8.5-82.7 H VAL 119 - H PHE 92 far 0 89 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.6-3.3 419=96, 429/444=52, 428/2.9=46, 430/422=35...(22) 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 5 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.5-3.0 438=93, 4.0/1176=38, 765/1178=37, 439/431=35...(20) HE1 HIS 51 - H GLY 94 far 0 89 0 - 6.8-25.0 H LEU 45 - H GLY 94 far 0 57 0 - 8.8-25.2 H LEU 62 - H GLY 394 far 0 81 0 - 9.6-87.0 H LEU 62 - H GLY 94 far 0 81 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.1-2.8 431=100, 1725/1111=37, 422/439=29, 434/3.0=22...(21) H ALA 61 - H ALA 95 far 0 97 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 2 out of 8 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.2-4.2 4.5=100 H LEU 96 + H PHE 92 OK 40 71 60 95 5.0-6.8 3.6/1728=48, 4.6/426=42, 3239/3.0=34, 440/421=30...(11) H PHE 50 - H PHE 92 far 0 92 0 - 6.8-21.0 H PHE 50 - H PHE 392 far 0 92 0 - 6.9-88.0 HE22 GLN 107 - H PHE 92 far 0 97 0 - 7.2-16.3 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.3-7.9 HE22 GLN 59 - H PHE 92 far 0 100 0 - 9.8-14.0 HE22 GLN 59 - H PHE 392 far 0 100 0 - 9.9-80.9 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 7 assignments used, quality = 0.92: QE PHE 47 + H PHE 92 OK 92 100 93 100 1.9-13.8 2405/1171=77, 313/1166=75, 441/421=72, 3154/3158=60...(15) QE PHE 47 - H PHE 392 far 5 100 5 - 3.9-66.9 HZ2 TRP 72 - H PHE 92 far 5 100 5 - 5.6-15.1 HZ2 TRP 72 - H PHE 392 far 2 100 3 - 6.7-81.6 H GLU 67 - H PHE 92 far 2 81 3 - 4.4-16.3 H TRP 72 - H PHE 92 far 0 81 0 - 7.8-20.9 H GLU 67 - H PHE 392 far 0 81 0 - 8.5-89.5 Violated in 1 structures by 0.48 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 1 out of 3 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 4.2-5.0 3241/3.0=73, 431/430=70, 439/421=68, 1111/1728=64...(15) HE21 GLN 101 - H PHE 92 far 0 100 0 - 7.4-11.8 HE21 GLN 59 - H PHE 392 far 0 100 0 - 9.7-79.2 Violated in 0 structures by 0.00 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 10 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.0-3.6 3.6=97, 3.0/413=55, 3219/2401=29, 1863/421=23...(17) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.5-2.8 3.0=100 HA PRO 112 - H PHE 92 far 5 100 5 - 4.3-8.4 HB3 SER 111 - H PHE 92 far 5 92 5 - 5.0-10.9 HA GLN 59 - H PHE 92 far 0 76 0 - 7.4-12.6 HB3 SER 111 - H PHE 392 far 0 92 0 - 7.5-86.8 HA GLN 105 - H PHE 92 far 0 100 0 - 7.6-13.2 HA GLN 71 - H PHE 92 far 0 100 0 - 8.5-20.5 HA GLN 59 - H PHE 392 far 0 76 0 - 9.1-83.5 HD2 PRO 75 - H PHE 92 far 0 81 0 - 10.0-19.8 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.96: HA LEU 93 + H PHE 92 OK 96 100 98 99 5.2-5.7 2.9/421=74, 3.6/430=49, 3274/1728=37, 6.1/429=34...(14) HA LEU 62 - H PHE 92 poor 15 73 20 - 4.1-12.6 HA2 GLY 94 - H PHE 92 far 13 100 13 - 5.7-7.1 HA LEU 62 - H PHE 392 far 4 73 5 - 4.4-87.6 HA LEU 84 - H PHE 92 far 0 99 0 - 7.0-10.5 HA LEU 45 - H PHE 92 far 0 99 0 - 9.0-19.4 Violated in 20 structures by 1.25 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.85: HB2 PHE 92 + H PHE 92 OK 85 89 100 96 2.1-2.9 4.0=54, 444/421=37, 2.4/129=29, 437/430=17...(17) HD2 ARG 66 - H PHE 92 far 0 100 0 - 5.1-11.4 HB2 CYS 49 - H PHE 92 far 0 100 0 - 7.9-22.9 HD2 ARG 66 - H PHE 392 far 0 100 0 - 9.7-91.2 HB2 CYS 49 - H PHE 392 far 0 100 0 - 10.0-86.4 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 100 3.9-4.8 419/422=76, 428/3.6=65, 426/431=57, 4.0/437=55...(17) Violated in 1 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 2.1-2.8 423=98, 1111/1725=37, 439/422=29, 3.0/434=22...(21) HE21 GLN 101 - H GLY 94 far 7 100 8 - 4.5-8.2 HE21 GLN 59 - H GLY 94 far 0 100 0 - 7.7-15.8 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 = 1.00: H LEU 96 + H GLY 94 OK 100 100 100 100 3.5-4.3 445/431=64, 3.6/1725=59, 1188/1181=47, 3.0/3368=44...(19) QD PHE 92 + H GLY 94 OK 93 93 100 100 4.5-5.9 2.4/437=64, 4.6/422=55, 148/1181=43, 4.5/430=42...(18) HE22 GLN 59 - H GLY 94 far 0 87 0 - 7.4-16.2 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 3 out of 4 assignments used, quality = 0.90: HE22 GLN 101 + H GLY 94 OK 73 96 78 99 3.8-9.0 3.5/1174=53, 3302/2.9=50, 3306/2.9=45, 1209/1181=38...(12) HE22 GLN 105 + H GLY 94 OK 40 99 48 85 2.9-8.6 1231/1180=46, 1230/5.0=36, 521/3.6=33, 521/2.9=15...(8) HE21 GLN 91 + H GLY 94 OK 39 60 78 85 3.2-7.1 1720/1725=38, 1859/1861=29, 6.7/430=28, 447/431=22...(8) HE22 GLN 71 - H GLY 94 far 0 76 0 - 8.6-27.4 Violated in 2 structures by 0.00 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 4.6-5.4 3.0/431=97, 2.1/1725=96, 6.3=58, 5.4/3368=44...(16) HA LEU 87 - H GLY 94 far 3 100 3 - 5.3-10.5 HA GLU 41 - H GLY 94 far 0 60 0 - 9.4-25.8 Violated in 6 structures by 0.02 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 2 out of 11 assignments used, quality = 0.99: HA GLN 91 + H GLY 94 OK 93 98 100 95 3.2-3.7 3220/2.9=51, 1861=41, 3.6/430=35, 1860/431=32...(12) HA PHE 92 + H GLY 94 OK 90 93 98 99 3.8-5.0 3.6/422=52, 3.0/437=41, 3.0/430=40, 3241/431=35...(16) HA GLN 105 - H GLY 94 far 5 100 5 - 5.1-12.2 HA GLN 71 - H GLY 94 far 0 100 0 - 5.9-21.9 HA GLN 59 - H GLY 94 far 0 76 0 - 6.3-14.9 HB3 SER 111 - H GLY 94 far 0 92 0 - 6.8-14.4 HA PRO 112 - H GLY 94 far 0 100 0 - 7.2-11.3 QA GLY 106 - H GLY 94 far 0 65 0 - 7.8-14.3 HD2 PRO 75 - H GLY 94 far 0 81 0 - 8.8-22.0 HB3 SER 111 - H GLY 394 far 0 92 0 - 9.6-86.9 QA GLY 121 - H GLY 394 far 0 100 0 - 9.9-55.0 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 8 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.8 2.9=100 HA LEU 93 + H GLY 94 OK 94 96 100 99 3.4-3.6 3.6=55, 2.9/422=39, 2.9/1176=36, 2.9/1178=32...(23) HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.3-2.9 2.9=100 HA LEU 62 - H GLY 394 far 0 89 0 - 7.6-89.0 HA LEU 62 - H GLY 94 far 0 89 0 - 7.9-11.4 HA LEU 45 - H GLY 94 far 0 100 0 - 8.1-23.7 HA LEU 45 - H GLY 394 far 0 100 0 - 8.5-79.6 HA LEU 84 - H GLY 94 far 0 100 0 - 9.2-14.1 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 4.63 A): 1 out of 5 assignments used, quality = 0.99: HB2 PHE 92 + H GLY 94 OK 99 100 100 99 4.4-5.4 444/422=74, 4.0/430=52, 3.0/435=39, 2.4/432=36...(14) HA CYS 69 - H GLY 94 far 0 90 0 - 6.3-18.7 HB2 CYS 49 - H GLY 394 far 0 85 0 - 9.0-84.9 HB2 CYS 49 - H GLY 94 far 0 85 0 - 9.2-23.8 HD2 ARG 66 - H GLY 94 far 0 97 0 - 9.4-16.0 Violated in 13 structures by 0.26 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 4 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, 1176/4.0=39, 431/439=36...(20) H ALA 117 - H LEU 393 far 0 85 0 - 7.9-82.2 H ALA 117 - H LEU 93 far 0 85 0 - 8.2-13.2 H ALA 61 - H LEU 93 far 0 97 0 - 9.3-13.2 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 3.7-4.4 431/422=74, 3241/3.6=52, 3.4/3309=50, 3.4/3305=48...(20) HE21 GLN 101 - H LEU 93 far 15 100 15 - 4.9-9.7 HE21 GLN 59 - H LEU 93 far 0 99 0 - 7.2-14.5 Violated in 1 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 2 out of 7 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 2.2-3.9 2.4/444=75, 4.6=65, 2.4/3246=53, 4.5/421=43...(28) H LEU 96 + H LEU 93 OK 84 87 100 97 4.3-5.3 4.6/439=36, 4.9/768=33, 3.0/3369=25, 1864/2.9=25...(17) HE22 GLN 107 - H LEU 93 far 0 89 0 - 5.5-13.9 HZ PHE 92 - H LEU 93 far 0 71 0 - 5.7-7.6 HE22 GLN 59 - H LEU 93 far 0 100 0 - 6.6-14.4 H PHE 50 - H LEU 393 far 0 78 0 - 8.0-85.6 H PHE 50 - H LEU 93 far 0 78 0 - 8.3-20.0 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 1 out of 8 assignments used, quality = 0.33: QE PHE 47 + H LEU 93 OK 33 100 38 88 4.9-14.5 425/421=50, 2310/1173=24, 308/4.7=23, 314/6.8=19...(9) HZ2 TRP 72 - H LEU 93 far 5 100 5 - 4.4-15.0 QE PHE 47 - H LEU 393 far 2 100 3 - 5.8-64.9 H TRP 72 - H LEU 93 far 0 81 0 - 6.9-22.5 H GLU 67 - H LEU 93 far 0 81 0 - 7.0-16.0 HZ2 TRP 72 - H LEU 393 far 0 100 0 - 7.2-79.5 H ARG 103 - H LEU 93 far 0 97 0 - 8.8-12.0 H ILE 100 - H LEU 93 far 0 100 0 - 9.4-11.7 Violated in 19 structures by 1.88 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 2 out of 12 assignments used, quality = 1.00: HA GLN 91 + H LEU 93 OK 94 98 100 96 3.2-5.0 3.6/421=53, 1863=35, 3220/3305=31, 1861/422=29...(12) HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.6 3.6=100 HA GLN 105 - H LEU 93 far 12 100 13 - 5.0-10.3 HA PRO 112 - H LEU 93 far 7 100 8 - 4.5-8.6 HB3 SER 111 - H LEU 93 lone 1 92 23 6 4.1-11.5 2289/1173=2, 108/4.6=2, 3279/3300=1 HA GLN 59 - H LEU 93 far 0 76 0 - 6.2-13.1 HB3 SER 111 - H LEU 393 far 0 92 0 - 7.2-88.7 HA GLN 71 - H LEU 93 far 0 100 0 - 8.0-21.3 QA GLY 106 - H LEU 93 far 0 65 0 - 8.0-12.5 HD2 PRO 75 - H LEU 93 far 0 81 0 - 8.7-20.2 HA PRO 112 - H LEU 393 far 0 100 0 - 9.4-88.3 HA GLN 59 - H LEU 393 far 0 76 0 - 9.7-85.5 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 3 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.7-2.8 2.9=100 HA2 GLY 94 - H LEU 93 far 17 99 18 - 4.8-5.5 HA LEU 84 - H LEU 93 far 0 95 0 - 7.5-12.8 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 5 assignments used, quality = 0.97: HB2 PHE 92 + H LEU 93 OK 97 98 100 99 2.1-3.4 3249=50, 429/421=47, 1.8/3246=46, 437/422=34...(21) HA CYS 69 - H LEU 93 far 0 76 0 - 6.0-18.3 HD2 ARG 66 - H LEU 93 far 0 100 0 - 7.8-13.6 HE2 LYS 80 - H LEU 93 far 0 96 0 - 9.4-21.5 HA CYS 69 - H LEU 393 far 0 76 0 - 9.8-81.7 Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 2 out of 3 assignments used, quality = 0.95: H LEU 96 + H ALA 95 OK 94 100 100 94 1.8-2.5 452=50, 3.6/1111=44, 1189/1112=21, 4.9/1113=20...(14) QD PHE 92 + H ALA 95 OK 21 93 25 91 4.4-5.3 3.7/3241=24, 4.6/439=22, ~160=20, 148/1113=20...(21) HE22 GLN 59 - H ALA 95 far 0 87 0 - 8.9-14.7 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 = 0.99: HE22 GLN 91 + H ALA 95 OK 99 100 100 99 1.7-5.6 1719/1111=83, 1858/1860=42, ~1064=39, ~1720=39...(11) Violated in 5 structures by 0.10 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.89: HE22 GLN 101 + H ALA 95 OK 77 96 83 98 3.5-9.1 3302/3.4=47, 3306/3.4=43, 1209/1113=36, 433/431=31...(13) HE21 GLN 91 + H ALA 95 OK 52 60 88 99 2.9-6.1 1.7/446=73, ~1719=55, 1720/1111=49, 1859/1860=39...(12) HE22 GLN 105 - H ALA 95 poor 16 99 23 70 4.4-9.6 1231/7.5=23, 1230/7.5=20, 521/6.6=19, 433/431=17...(7) HE22 GLN 71 - H ALA 95 far 0 76 0 - 8.6-29.5 Violated in 4 structures by 0.08 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.8-2.9 3.0=100 HA LEU 87 - H ALA 95 far 0 92 0 - 5.8-11.7 HA CYS 49 - H ALA 395 far 0 85 0 - 6.0-84.4 HA CYS 49 - H ALA 95 far 0 85 0 - 6.9-25.7 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 2 out of 7 assignments used, quality = 1.00: HA PHE 92 + H ALA 95 OK 98 99 100 99 2.9-3.7 3232/2.9=55, 3241=53, 3.6/439=42, 3.0/426=39...(17) HA GLN 91 + H ALA 95 OK 82 89 98 94 4.1-5.0 3220/3.4=45, 1860=37, 3.6/426=35, 435/431=28...(10) HA GLN 105 - H ALA 95 far 0 95 0 - 6.4-13.0 HA PRO 112 - H ALA 95 far 0 99 0 - 7.2-11.4 HA GLN 71 - H ALA 95 far 0 99 0 - 7.4-24.2 HB3 SER 111 - H ALA 95 far 0 99 0 - 7.6-14.9 HA ILE 100 - H ALA 95 far 0 73 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 3 out of 7 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 99 99 100 100 2.8-3.5 3.4=94, 2.9/431=56, 4.9/1111=29, 3220/1860=21...(21) HA LEU 93 + H ALA 95 OK 93 96 100 97 3.5-4.6 3.6/431=45, 3274/1111=36, 2.9/439=34, 428/426=21...(22) HA3 GLY 94 + H ALA 95 OK 73 73 100 100 2.9-3.5 3.4=94, 2.9/431=56, 4.9/1111=29, ~1725=17...(17) HA LEU 62 - H ALA 95 far 0 89 0 - 6.6-14.0 HA LEU 62 - H ALA 395 far 0 89 0 - 7.1-89.9 HA LEU 45 - H ALA 95 far 0 100 0 - 9.0-23.7 HA LEU 45 - H ALA 395 far 0 100 0 - 9.2-78.4 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 24 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.6-2.9 3.0=100 HA GLN 91 - H LEU 89 far 0 83 0 - 5.1-7.4 QA GLY 121 - H GLN 401 far 0 51 0 - 6.2-62.3 HA GLN 82 - H LEU 89 far 0 100 0 - 6.5-10.2 HA GLN 105 - H LEU 89 far 0 73 0 - 6.5-13.5 HA ALA 115 - H GLN 101 far 0 78 0 - 6.9-13.6 HA GLN 105 - H GLN 101 far 0 58 0 - 6.9-9.1 QA GLY 106 - H GLN 101 far 0 87 0 - 7.6-10.1 HA ALA 115 - H LEU 89 far 0 95 0 - 7.7-12.0 HA GLN 59 - H LEU 89 far 0 99 0 - 7.7-14.1 HA ALA 116 - H LEU 89 far 0 71 0 - 7.8-12.9 HA ALA 116 - H LEU 389 far 0 71 0 - 7.8-82.2 QA GLY 127 - H GLN 101 far 0 70 0 - 7.9-18.6 HA GLN 59 - H LEU 389 far 0 99 0 - 8.2-83.8 HA ALA 116 - H GLN 401 far 0 56 0 - 8.3-88.6 QA GLY 106 - H LEU 89 far 0 100 0 - 8.7-15.4 HA GLN 82 - H LEU 389 far 0 100 0 - 8.8-90.2 HA ALA 116 - H GLN 101 far 0 56 0 - 8.9-13.8 HA LEU 89 - H GLN 101 far 0 77 0 - 9.0-15.7 HA ALA 115 - H LEU 389 far 0 95 0 - 9.1-81.1 QA GLY 121 - H GLN 101 far 0 51 0 - 9.4-15.0 QA GLY 127 - H GLN 401 far 0 70 0 - 9.7-57.6 HA GLN 71 - H LEU 89 far 0 60 0 - 9.8-17.8 HA GLN 91 - H GLN 101 far 0 66 0 - 9.8-13.2 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 4 assignments used, quality = 1.00: H ALA 95 + H LEU 96 OK 98 100 100 98 1.8-2.5 445=81, 1111/3.6=48, 1112/1189=23, 1113/4.9=22...(16) HE21 GLN 101 + H LEU 96 OK 76 100 83 92 2.5-6.4 1194/1183=29, 1201/1188=26, 475/462=22, 1202/1189=22...(19) H GLY 57 - H LEU 96 far 0 100 0 - 7.8-13.7 HE21 GLN 59 - H LEU 96 far 0 100 0 - 8.7-13.7 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 3.4-4.3 466=80, 3.6/3438=71, 3.0/2032=65, 224/4.5=63...(15) Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 2 out of 9 assignments used, quality = 1.00: H ILE 100 + H GLN 101 OK 98 100 100 98 2.0-2.3 231=53, 3.0/474=34, 4.0/3494=26, 4.0/1677=24...(22) H ARG 103 + H GLN 101 OK 81 97 90 92 3.9-4.7 231=41, 3.7/1793=26, 4.6/467=22, 238/3.6=18...(18) QE PHE 47 - H LEU 89 far 4 87 5 - 4.3-10.3 HZ2 TRP 72 - H LEU 89 far 2 87 3 - 1.7-11.4 HZ2 TRP 72 - H LEU 389 far 2 87 3 - 4.4-81.7 H GLU 67 - H LEU 89 far 2 64 3 - 4.3-16.1 QE PHE 47 - H LEU 389 far 0 87 0 - 4.7-66.7 H TRP 72 - H LEU 89 far 0 64 0 - 8.1-16.4 H GLU 67 - H LEU 389 far 0 64 0 - 8.6-89.3 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 3 out of 5 assignments used, quality = 0.79: HA3 GLY 94 + HE21 GLN 101 OK 48 90 58 93 2.8-7.1 3306/1.7=32, ~3302=30, 3307=29, 1.8/3303=20...(17) HA LEU 93 + HE21 GLN 101 OK 48 83 68 85 2.3-7.3 2.9/1199=33, 3261/1201=25, 3260/1202=18, 456/1.7=16...(14) HA2 GLY 94 + HE21 GLN 101 OK 21 92 25 92 4.4-7.9 3302/1.7=37, ~3306=27, 1.8/3307=26, 3303=23...(16) HA VAL 104 - HE21 GLN 101 far 0 71 0 - 7.1-10.3 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 9.8-16.9 Violated in 11 structures by 0.38 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 3 out of 4 assignments used, quality = 0.90: HA2 GLY 94 + HE22 GLN 101 OK 66 92 78 93 3.5-8.0 3302=44, 1.8/3306=40, ~455=22, 3303/1.7=20...(12) HA3 GLY 94 + HE22 GLN 101 OK 55 90 65 93 2.1-6.9 1.8/3302=45, 3306=38, 455/1.7=32, 2.9/433=19...(12) HA LEU 93 + HE22 GLN 101 OK 36 83 50 87 2.9-8.4 455/1.7=32, ~1199=27, 3261/1209=24, 5.3/3302=21...(11) HA VAL 104 - HE22 GLN 101 far 0 71 0 - 7.6-11.5 Violated in 5 structures by 0.28 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 2.7-3.3 467=99, 1793/2.9=51, 3531/1214=47, 3535/3533=37...(21) H GLY 127 - H ALA 402 far 0 96 0 - 8.0-75.9 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + H ALA 102 OK 97 100 100 97 3.2-4.5 230=49, 3.6/2033=31, 4.5/467=29, 241/1214=24...(21) H ARG 103 + H ALA 102 OK 96 100 100 96 2.4-2.9 230=49, 3.7/1210=46, 454/467=21, 244/3.6=19...(24) Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 3.3-3.5 3.6=100 HA LEU 87 - H LEU 96 far 0 100 0 - 6.8-13.5 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 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 3 out of 8 assignments used, quality = 1.00: HA2 GLY 94 + H LEU 96 OK 87 92 100 94 4.0-5.1 3.4/445=52, 2.9/432=27, 4.9/1721=23, 6.5=22...(17) HA3 GLY 94 + H LEU 96 OK 87 90 100 96 3.7-5.0 3.4/445=52, 2.9/432=27, 3340/3.8=26, 4.9/1721=23...(18) HA LEU 93 + H LEU 96 OK 82 83 100 99 3.0-4.4 3261/1188=43, 3274/3.6=38, 3330/1185=37, 3260/1189=32...(18) HA LEU 62 - H LEU 96 far 0 98 0 - 6.2-14.4 HA LEU 62 - H LEU 396 far 0 98 0 - 7.6-87.8 HA VAL 104 - H LEU 96 far 0 71 0 - 8.8-11.4 HA GLU 113 - H LEU 396 far 0 68 0 - 9.3-90.4 HA GLU 113 - H LEU 96 far 0 68 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.80: HA GLN 101 + H LEU 96 OK 80 100 80 100 4.4-6.7 3331/1188=74, 3509/3.8=70, 434/1183=61, 1752/1189=53...(15) Violated in 20 structures by 0.93 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 3.9-4.8 4.8=100 HB2 PHE 50 - H LEU 96 far 0 68 0 - 7.4-21.7 HB2 PHE 50 - H LEU 396 far 0 68 0 - 8.5-83.3 QD ARG 103 - H LEU 96 far 0 97 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.7-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.2-3.6 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.5-8.5 HA ARG 103 - H GLU 99 far 0 68 0 - 8.4-9.8 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 9 assignments used, quality = 1.00: HD3 PRO 98 + H GLU 99 OK 99 100 100 100 2.7-3.2 2.5/1190=85, 5.6=66, 1.8/3444=64, 3.8/1191=30...(10) HD2 PRO 97 + H GLU 99 OK 50 83 63 97 5.3-7.1 3.6/1190=70, 5.5/3444=35, 5.5/3445=34, 3.0/1191=34...(11) QA GLY 128 - H GLU 99 far 0 100 0 - 7.6-22.8 HA GLU 54 - H GLU 399 far 0 99 0 - 8.4-92.7 HA GLU 54 - H GLU 99 far 0 99 0 - 8.5-17.2 HD2 PRO 126 - H GLU 399 far 0 90 0 - 8.8-80.8 HD2 PRO 126 - H GLU 99 far 0 90 0 - 9.0-23.2 HD3 PRO 58 - H GLU 399 far 0 76 0 - 9.2-91.2 HD3 PRO 58 - H GLU 99 far 0 76 0 - 9.9-14.9 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 3 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.4-4.3 453=100, 3438/3.6=79, 2032/3.0=76, 4.5/224=71...(16) H GLY 127 - H GLU 99 far 0 100 0 - 7.5-22.3 H GLY 127 - H GLU 399 far 0 100 0 - 9.0-78.9 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.7-3.3 457=93, 2.9/1793=47, 1214/4.0=43, 3533/4.0=37...(21) H GLY 106 - H GLN 101 far 0 78 0 - 6.4-9.0 H GLY 106 - H LEU 89 far 0 62 0 - 9.6-16.3 H LEU 45 - H LEU 89 far 0 62 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 2 out of 7 assignments used, quality = 0.72: QD PHE 92 + H LEU 89 OK 54 77 70 100 3.8-7.2 3200/3198=62, 142/4.5=50, 2760/4.1=50, 2.4/473=50...(12) H LEU 96 + H GLN 101 OK 40 100 40 100 4.7-7.0 462/2.9=66, 1188/1140=64, 1183/4109=58, 1189/1141=53...(12) QD PHE 92 - H GLN 101 far 5 93 5 - 6.1-8.3 HE22 GLN 59 - H LEU 389 far 0 70 0 - 8.3-81.2 HE22 GLN 59 - H GLN 101 far 0 87 0 - 8.3-14.4 H LEU 96 - H LEU 89 far 0 87 0 - 9.1-11.0 HE22 GLN 59 - H LEU 89 far 0 70 0 - 10.0-15.2 Violated in 15 structures by 0.55 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.53 A): 2 out of 10 assignments used, quality = 1.00: HA PRO 98 + H GLN 101 OK 100 100 100 100 3.0-4.4 3438=67, 3433/2.9=38, 1082/1563=34, 3437/467=31...(22) HA GLU 99 + H GLN 101 OK 42 96 45 97 4.6-5.3 2032=42, 3.0/453=35, 3.6/454=29, 2034/1677=28...(18) HA LEU 86 - H LEU 89 poor 13 51 25 - 3.3-6.8 HA LEU 86 - H LEU 389 far 0 51 0 - 5.8-88.1 HA GLU 76 - H LEU 89 far 0 44 0 - 6.5-17.9 HA ARG 103 - H GLN 101 far 0 85 0 - 6.7-7.4 HA PHE 50 - H LEU 89 far 0 62 0 - 7.8-19.4 HA LEU 118 - H GLN 401 far 0 60 0 - 8.2-85.1 HA LEU 118 - H GLN 101 far 0 60 0 - 9.0-14.6 HA LEU 118 - H LEU 389 far 0 46 0 - 9.6-76.0 Violated in 13 structures by 0.22 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 2 out of 19 assignments used, quality = 0.71: HD3 PRO 112 + H LEU 89 OK 47 51 95 96 2.5-4.5 2.3/3811=55, 2.3/3813=47, 3758/3.9=27, 411/404=22...(16) HA LEU 84 + H LEU 89 OK 46 74 75 83 2.5-7.0 3020/4.7=30, 3017/366=26, 3131/6.4=20, 411/404=19...(11) HA LEU 93 - H GLN 101 poor 15 65 23 - 4.7-7.4 HA ARG 66 - H LEU 89 far 8 64 13 - 3.3-13.5 HA3 GLY 94 - H GLN 101 far 7 98 8 - 4.9-10.4 HA LEU 62 - H LEU 89 far 7 87 8 - 4.4-12.5 HA LYS 80 - H LEU 89 far 4 81 5 - 4.9-12.9 HA LEU 62 - H LEU 389 far 2 87 3 - 5.4-87.9 HA GLU 113 - H LEU 89 far 0 68 0 - 5.9-10.6 HA ARG 66 - H LEU 389 far 0 64 0 - 6.1-88.1 HA2 GLY 94 - H GLN 101 far 0 78 0 - 6.1-10.3 HA VAL 104 - H GLN 101 far 0 87 0 - 6.2-7.3 HA LEU 93 - H LEU 89 far 0 51 0 - 6.6-10.5 HD3 PRO 112 - H LEU 389 far 0 51 0 - 7.1-88.6 HA GLU 113 - H LEU 389 far 0 68 0 - 7.5-85.8 HA VAL 104 - H LEU 89 far 0 70 0 - 8.7-15.4 HD3 PRO 112 - H GLN 101 far 0 65 0 - 8.8-16.8 HA3 GLY 94 - H LEU 89 far 0 83 0 - 9.2-11.3 HA2 GLY 94 - H LEU 89 far 0 62 0 - 9.2-10.5 Violated in 3 structures by 0.22 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.6-2.7 2.9=100 HA GLN 101 - H LEU 89 far 0 87 0 - 8.9-13.8 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 8 assignments used, quality = 0.97: HB2 PHE 92 + H LEU 89 OK 97 100 98 99 3.4-6.2 3168/3.0=85, 3185/3198=62, ~3192=45, 2.4/468=34...(9) HD2 ARG 66 - H LEU 89 far 14 97 15 - 5.4-12.0 HA CYS 69 - H LEU 89 far 9 90 10 - 4.5-13.2 HE2 LYS 80 - H LEU 89 far 0 85 0 - 7.2-15.5 HA CYS 69 - H LEU 389 far 0 90 0 - 7.8-84.0 HB2 PHE 92 - H GLN 101 far 0 87 0 - 8.1-10.7 HD2 ARG 66 - H LEU 389 far 0 97 0 - 8.1-91.6 HB2 CYS 49 - H LEU 89 far 0 85 0 - 8.9-19.5 Violated in 5 structures by 0.15 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 1 out of 18 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.4-3.6 3.6=98, 3.0/3494=49, 3.2/1677=44, 3.0/454=36...(25) HB3 SER 111 - H LEU 89 poor 13 84 43 37 3.2-8.0 4.9/470=14, 6.7/3811=13, 6.7/3813=11, 3725/544=3 HA PRO 112 - H LEU 89 far 11 62 18 - 3.3-7.9 HB3 SER 111 - H LEU 389 far 2 84 3 - 4.2-87.3 HA PHE 92 - H LEU 89 far 0 83 0 - 5.8-7.6 QA GLY 121 - H GLN 401 far 0 71 0 - 6.2-62.3 HD2 PRO 75 - H LEU 89 far 0 87 0 - 6.5-15.7 HA GLN 105 - H LEU 89 far 0 49 0 - 6.5-13.5 HA GLN 105 - H GLN 101 far 0 63 0 - 6.9-9.1 HB3 SER 79 - H LEU 389 far 0 86 0 - 7.2-91.2 HB3 SER 111 - H GLN 101 far 0 99 0 - 7.2-17.6 HB3 SER 79 - H LEU 89 far 0 86 0 - 7.4-14.9 HA PHE 92 - H GLN 101 far 0 98 0 - 8.1-10.3 HA PRO 112 - H GLN 101 far 0 78 0 - 8.5-13.8 HA PRO 112 - H LEU 389 far 0 62 0 - 8.7-86.7 QA GLY 121 - H GLN 101 far 0 71 0 - 9.4-15.0 HA GLN 71 - H LEU 89 far 0 60 0 - 9.8-17.8 HD2 PRO 75 - H LEU 389 far 0 87 0 - 9.9-85.9 Violated in 5 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.0-4.8 3.0/1197=77, 434/1194=76, 3523=71, 4089/3.5=70...(21) Violated in 5 structures by 0.05 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 1 out of 4 assignments used, quality = 1.00: HA PRO 98 + HE21 GLN 101 OK 100 100 100 100 3.0-4.4 3436=86, 478/1.7=78, 3438/481=55, 3433/475=48...(18) HA GLU 99 - HE21 GLN 101 far 12 96 13 - 3.7-8.4 HA ARG 103 - HE21 GLN 101 far 2 85 3 - 5.6-11.0 HA LEU 118 - HE21 GLN 401 far 0 60 0 - 9.0-82.3 Violated in 2 structures by 0.01 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 4.7-6.0 475/1.7=87, 434/3.5=78, 4089/3.5=78, 5.8=64...(16) HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 8.3-15.9 Violated in 18 structures by 0.62 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 1 out of 4 assignments used, quality = 1.00: HA PRO 98 + HE22 GLN 101 OK 100 100 100 100 2.8-4.9 476/1.7=82, 3433/477=47, 3438/482=47, 4095/3.5=41...(14) HA GLU 99 - HE22 GLN 101 far 12 96 13 - 2.8-9.6 HA ARG 103 - HE22 GLN 101 far 2 85 3 - 4.9-11.8 HA PHE 50 - HE22 GLN 101 far 0 78 0 - 8.8-24.4 Violated in 3 structures by 0.02 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 4 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 7 97 8 - 3.5-9.1 H LEU 122 - HE22 GLN 401 far 0 81 0 - 8.6-81.5 HE21 GLN 59 - HE22 GLN 101 far 0 99 0 - 9.7-17.0 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 4 81 5 - 2.1-8.7 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 3 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.4-4.8 4109/1194=75, 4105/3.5=68, 2.9/475=67, 4.0/1197=65...(21) H GLY 127 - HE21 GLN 401 far 0 96 0 - 8.5-73.1 H LEU 89 - HE21 GLN 101 far 0 99 0 - 8.6-15.0 Violated in 3 structures by 0.02 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.41 A): 1 out of 3 assignments used, quality = 1.00: H GLN 101 + HE22 GLN 101 OK 100 100 100 100 3.1-6.0 481/1.7=95, 4109/3.5=87, 4105/3.5=84, 2.9/477=77...(19) H GLY 127 - HE22 GLN 401 far 0 96 0 - 8.7-72.3 H LEU 89 - HE22 GLN 101 far 0 99 0 - 9.7-15.8 Violated in 16 structures by 0.20 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 6.1-7.6 Violated in 20 structures by 2.78 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 3 out of 3 assignments used, quality = 1.00: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.9 2.9=100 HA PRO 98 + H ALA 102 OK 72 83 100 87 3.0-4.4 3438/467=26, 3437=24, 3448/2.9=22, 3433/3.6=22...(16) HA GLU 99 + H ALA 102 OK 37 97 45 84 4.1-5.2 2033=39, 2032/467=24, 3.6/230=21, 5.4/3437=15...(13) Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.4-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 6.4-13.2 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 = 0.95: H ARG 103 + H VAL 104 OK 95 97 100 98 2.1-2.8 495/637=32, 4.6=31, 4.0/3569=27, 241/728=25...(23) HZ2 TRP 72 - H GLU 41 far 2 85 3 - 4.1-12.9 H ILE 100 - H VAL 104 far 0 100 0 - 5.2-6.0 H TRP 72 - H GLU 41 far 0 62 0 - 6.1-13.9 QE PHE 47 - H GLU 41 far 0 85 0 - 7.8-12.5 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 6 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 2.0-4.5 491=99, 1233/4.0=50, 1232/4.5=40, 529/4.8=31...(12) H SER 111 + H ARG 108 OK 37 99 45 84 3.7-8.4 553/5.9=23, 3.8/500=21, 554/2.9=18, 1261/7.1=14...(16) HE21 GLN 107 - H ARG 108 poor 15 73 20 - 3.4-6.8 H GLN 107 - H ARG 408 far 3 100 3 - 5.2-93.3 H SER 111 - H ARG 408 far 0 99 0 - 7.5-88.8 HE21 GLN 107 - H ARG 408 far 0 73 0 - 9.0-88.3 Violated in 10 structures by 0.26 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 12 assignments used, quality = 0.95: HA VAL 104 + HE22 GLN 107 OK 95 100 95 100 1.9-7.8 489/1.7=78, 3588/2.3=66, 3.6/512=49, 3571=39...(16) HA2 GLY 110 - HE22 GLN 107 far 9 87 10 - 3.6-13.1 HD3 PRO 112 - HE22 GLN 107 far 0 100 0 - 7.0-14.1 HA2 GLY 110 - HE22 GLN 407 far 0 87 0 - 7.3-82.7 HA LYS 80 - HE22 GLN 107 far 0 97 0 - 7.9-25.1 HA VAL 104 - HE22 GLN 407 far 0 100 0 - 8.2-88.8 HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 8.3-19.9 HA GLU 113 - HE22 GLN 107 far 0 100 0 - 8.4-15.8 HD3 PRO 58 - HE22 GLN 107 far 0 93 0 - 8.8-17.0 HA3 GLY 94 - HE22 GLN 107 far 0 95 0 - 9.0-17.0 HD2 PRO 97 - HE22 GLN 107 far 0 89 0 - 9.3-15.0 HA LEU 62 - HE22 GLN 107 far 0 83 0 - 9.3-17.8 Violated in 1 structures by 0.18 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 12 assignments used, quality = 0.95: HA VAL 104 + HE21 GLN 107 OK 95 100 95 100 1.8-7.9 488/1.7=75, 3588/2.3=64, 3573=48, 2.3/1240=37...(16) HA2 GLY 110 - HE21 GLN 107 far 5 71 8 - 4.7-13.0 HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 7.7-19.1 HA GLU 113 - HE21 GLN 107 far 0 100 0 - 7.7-15.9 HA LYS 80 - HE21 GLN 107 far 0 100 0 - 7.7-26.7 HA2 GLY 110 - HE21 GLN 407 far 0 71 0 - 7.8-81.4 HD3 PRO 112 - HE21 GLN 107 far 0 96 0 - 7.8-15.7 HD3 PRO 58 - HE21 GLN 107 far 0 81 0 - 8.1-15.6 HA VAL 104 - HE21 GLN 407 far 0 100 0 - 8.2-87.8 HD2 PRO 97 - HE21 GLN 407 far 0 73 0 - 8.7-89.1 HA LEU 62 - HE21 GLN 107 far 0 95 0 - 9.4-17.8 HD2 PRO 97 - HE21 GLN 107 far 0 73 0 - 9.9-14.8 Violated in 5 structures by 0.37 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.93: H GLY 106 + H GLN 107 OK 93 99 100 95 2.1-3.0 4.7=59, 3.6/527=30, 4.6/509=29, 524/528=29...(10) H GLY 106 - H GLN 407 far 0 99 0 - 5.8-91.7 H ALA 102 - H GLN 107 far 0 99 0 - 7.3-9.9 H LEU 84 - H GLN 107 far 0 65 0 - 9.4-20.9 H ALA 102 - H GLN 407 far 0 99 0 - 9.6-92.1 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 4 assignments used, quality = 0.93: H ARG 108 + H GLN 107 OK 93 99 100 94 2.0-4.5 487=59, 4.0/1233=44, 4.5/1232=34, 4.8/529=26...(12) H ARG 108 - H GLN 407 far 0 99 0 - 5.2-93.3 H LEU 84 - H GLN 107 far 0 71 0 - 9.4-20.9 H ARG 124 - H GLN 107 far 0 81 0 - 9.8-17.0 Violated in 11 structures by 0.42 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 5 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.1-3.0 4.7=100 HE21 GLN 107 + H GLY 106 OK 63 73 95 90 2.3-6.5 3611/2.5=36, 6.6/490=35, ~503=31, 508/5.9=29...(8) H GLN 107 - H GLY 406 far 3 100 3 - 5.8-91.7 H SER 111 - H GLY 106 far 2 99 3 - 4.9-11.3 HE21 GLN 107 - H GLY 406 far 0 73 0 - 7.2-86.7 Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.5-3.1 4.6=100 H GLN 105 - H GLY 406 far 0 99 0 - 8.4-90.1 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.4-2.8 637=100, 728/3577=38, 486/495=33, 3604/1216=33...(18) H ALA 115 - H GLN 105 far 0 73 0 - 7.2-10.6 H ALA 115 - H GLN 405 far 0 73 0 - 7.8-88.6 H GLY 121 - H GLN 405 far 0 100 0 - 8.0-84.5 H GLY 121 - H GLN 105 far 0 100 0 - 8.1-13.0 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 4 assignments used, quality = 0.86: H ARG 103 + H GLN 105 OK 86 87 100 99 3.3-4.3 486/637=73, 3.6/513=57, 3.7/1218=46, 3572/3.6=38...(18) H ILE 100 - H GLN 105 far 0 95 0 - 6.6-8.2 HH2 TRP 72 - H GLN 105 far 0 76 0 - 8.0-23.4 HZ2 TRP 72 - H GLN 105 far 0 97 0 - 8.9-22.4 Violated in 4 structures by 0.03 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 5 assignments used, quality = 0.82: HA ALA 102 + HE21 GLN 105 OK 82 100 83 100 2.2-6.8 1591=92, 1587/4.0=72, 497/1.7=71, 2.1/1223=68...(14) HA PRO 98 - HE21 GLN 105 far 11 63 18 - 4.7-10.2 HD2 PRO 112 - HE21 GLN 105 far 0 100 0 - 7.1-14.9 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.3-12.3 HA ARG 74 - HE21 GLN 105 far 0 100 0 - 9.5-25.5 Violated in 7 structures by 0.28 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.86: HA ALA 102 + HE22 GLN 105 OK 86 98 88 100 2.4-6.7 496/1.7=84, 1587/4.0=77, ~1223=57, 1588/2.3=52...(14) HA PRO 98 - HE22 GLN 105 far 10 83 13 - 5.3-9.5 HD2 PRO 112 - HE22 GLN 105 far 0 99 0 - 6.8-15.1 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 8.1-12.6 HA ARG 74 - HE22 GLN 105 far 0 98 0 - 9.2-24.7 Violated in 13 structures by 0.49 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 2.1-3.6 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.9 2.9=100 HA ARG 108 - H ARG 408 far 4 71 5 - 3.1-92.1 HA PRO 75 - H ARG 108 far 0 98 0 - 7.0-23.4 HA GLN 107 - H ARG 408 far 0 95 0 - 7.2-91.4 HA PRO 75 - H ARG 408 far 0 98 0 - 7.3-79.8 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 6 assignments used, quality = 0.00: HD2 PRO 112 + H ARG 108 far 0 99 0 - 5.9-12.6 HA ARG 74 + H ARG 108 far 0 98 0 - 6.6-24.5 HA ALA 102 + H ARG 408 far 0 98 0 - 7.3-89.8 HA ALA 102 + H ARG 108 far 0 98 0 - 7.4-12.9 HA ARG 74 + H ARG 408 far 0 98 0 - 9.0-76.4 HD2 PRO 112 + H ARG 408 far 0 99 0 - 10.0-85.5 Violated in 20 structures by 4.72 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 0 out of 16 assignments used, quality = 0.00: HB3 SER 111 - H ARG 108 poor 14 99 23 63 4.3-10.7 3632/4.2=22, 3.8/487=16, 3722/8.5=12, 3638/5.9=10...(10) HA GLN 105 - H ARG 108 poor 13 95 45 31 3.4-7.6 527/491=29, 3279/1251=3 HA PRO 112 - H ARG 108 far 7 99 8 - 4.7-13.3 HD2 PRO 75 - H ARG 108 far 7 95 8 - 4.8-26.0 HA GLN 105 - H ARG 408 far 5 95 5 - 3.6-90.3 HD2 PRO 75 - H ARG 408 far 2 95 3 - 5.1-78.1 QA GLY 127 - H ARG 108 far 2 85 3 - 4.2-23.5 HB3 SER 79 - H ARG 108 far 0 97 0 - 6.0-22.4 QA GLY 121 - H ARG 408 far 0 97 0 - 6.3-65.4 QA GLY 121 - H ARG 108 far 0 97 0 - 7.3-15.4 HA GLN 91 - H ARG 108 far 0 89 0 - 7.8-18.9 HA PHE 92 - H ARG 108 far 0 99 0 - 9.0-16.6 HB3 SER 111 - H ARG 408 far 0 99 0 - 9.3-88.9 HA PRO 112 - H ARG 408 far 0 99 0 - 9.5-86.5 HA ILE 100 - H ARG 408 far 0 73 0 - 9.8-89.1 HA ILE 100 - H ARG 108 far 0 73 0 - 9.9-14.1 Violated in 15 structures by 0.99 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.70: HD2 PRO 109 + H ARG 108 OK 70 78 100 89 1.5-3.6 4.8=54, 2.3/1247=31, 2.3/1249=23, 3669/3.9=20...(11) HA MET 83 - H ARG 108 far 2 76 3 - 4.4-20.8 HD2 PRO 109 - H ARG 408 far 0 78 0 - 5.9-92.7 HA ARG 70 - H ARG 108 far 0 76 0 - 8.8-24.6 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 6 assignments used, quality = 0.00: QD ARG 74 + H ARG 108 far 7 99 8 - 2.6-24.8 HD3 PRO 75 + H ARG 108 far 5 71 8 - 6.0-24.3 HD2 ARG 70 + H ARG 108 far 2 71 3 - 5.6-24.2 HD3 PRO 75 + H ARG 408 far 2 71 3 - 5.8-78.5 QD ARG 74 + H ARG 408 far 0 99 0 - 8.4-54.4 HD2 ARG 44 + H ARG 408 far 0 83 0 - 9.2-73.5 Violated in 19 structures by 6.88 A. Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 2 out of 16 assignments used, quality = 0.98: QA GLY 106 + HE22 GLN 107 OK 96 100 98 98 2.6-5.6 ~1232=57, 506/1.7=52, 4.4/504=47, 5.2/512=41...(10) HA GLN 105 + HE22 GLN 107 OK 54 73 80 91 3.6-6.9 3.0/512=63, 5.4/488=44, 6.1/1243=23, 506/1.7=21...(7) HA ALA 115 - HE22 GLN 107 poor 16 95 33 53 4.0-9.6 3937/3914=30, 3942/1244=24, 506/1.7=8, 2.1/1687=4 HA LEU 89 - HE22 GLN 107 far 5 93 5 - 5.1-15.2 QA GLY 127 - HE22 GLN 107 far 4 87 5 - 5.0-20.6 HA ALA 115 - HE22 GLN 407 far 2 95 3 - 5.4-86.7 HA ALA 116 - HE22 GLN 107 far 2 71 3 - 6.1-13.2 QA GLY 121 - HE22 GLN 107 far 2 65 3 - 4.4-11.6 QA GLY 106 - HE22 GLN 407 far 0 100 0 - 6.3-68.8 HA GLN 82 - HE22 GLN 107 far 0 100 0 - 6.9-21.7 QA GLY 127 - HE22 GLN 407 far 0 87 0 - 6.9-53.9 HA GLN 91 - HE22 GLN 107 far 0 83 0 - 7.0-18.4 HA GLN 105 - HE22 GLN 407 far 0 73 0 - 7.2-85.5 QA GLY 121 - HE22 GLN 407 far 0 65 0 - 8.6-66.2 HA ALA 116 - HE22 GLN 407 far 0 71 0 - 9.0-86.2 HA GLN 59 - HE22 GLN 107 far 0 99 0 - 9.9-17.0 Violated in 2 structures by 0.06 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 1 out of 9 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 2.0-5.3 508/1.7=91, 5.3=86, ~1232=58, 4.4/503=32...(10) HA ARG 108 - HE22 GLN 107 far 13 87 15 - 4.1-8.5 HA LEU 122 - HE22 GLN 107 far 4 76 5 - 6.3-11.9 HB2 SER 111 - HE22 GLN 107 far 0 73 0 - 7.5-13.6 HA ARG 108 - HE22 GLN 407 far 0 87 0 - 7.6-87.3 HA GLN 107 - HE22 GLN 407 far 0 99 0 - 7.7-90.9 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 8.4-14.3 HA PRO 75 - HE22 GLN 107 far 0 90 0 - 9.2-28.1 HA LEU 122 - HE22 GLN 407 far 0 76 0 - 9.4-85.3 Violated in 3 structures by 0.02 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 4 assignments used, quality = 0.00: QD ARG 74 + HE21 GLN 107 far 0 90 0 - 7.3-27.5 HD3 PRO 97 + HE21 GLN 407 far 0 71 0 - 7.8-88.5 HD3 PRO 97 + HE21 GLN 107 far 0 71 0 - 8.3-15.3 HA LEU 73 + HE21 GLN 107 far 0 73 0 - 9.3-28.1 Violated in 20 structures by 5.71 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 2 out of 15 assignments used, quality = 0.95: QA GLY 106 + HE21 GLN 107 OK 93 100 95 98 2.0-5.7 ~1232=55, 4.4/508=51, 503/1.7=43, 3611=38...(11) HA GLN 105 + HE21 GLN 107 OK 37 89 45 94 4.5-7.9 ~512=44, 5.4/489=43, 4.7/1240=25, 503/1.7=24...(10) HA ALA 115 - HE21 GLN 107 poor 14 83 35 47 3.7-9.0 3942/3920=24, 3937/1240=21, 503/1.7=7, ~1687=4 QA GLY 127 - HE21 GLN 107 far 5 97 5 - 4.8-20.5 HA LEU 89 - HE21 GLN 107 far 4 81 5 - 5.0-16.9 HA PRO 112 - HE21 GLN 107 far 4 76 5 - 4.5-15.1 QA GLY 106 - HE21 GLN 407 far 2 100 3 - 6.1-67.6 QA GLY 121 - HE21 GLN 107 far 2 83 3 - 3.1-11.1 HA ALA 115 - HE21 GLN 407 far 0 83 0 - 7.1-85.4 HA GLN 105 - HE21 GLN 407 far 0 89 0 - 7.4-84.2 QA GLY 127 - HE21 GLN 407 far 0 97 0 - 7.4-55.1 HA GLN 91 - HE21 GLN 107 far 0 95 0 - 7.6-19.2 HA GLN 82 - HE21 GLN 107 far 0 100 0 - 8.6-22.6 HA GLN 59 - HE21 GLN 107 far 0 100 0 - 9.4-16.9 QA GLY 121 - HE21 GLN 407 far 0 83 0 - 9.5-67.3 Violated in 7 structures by 0.11 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 2 out of 5 assignments used, quality = 0.76: HA ARG 103 + HE21 GLN 107 OK 69 100 83 84 3.2-9.2 5.3/489=46, 3.0/1238=33, 4.5/1240=28, 6.5/1238=19...(7) HA LEU 118 + HE21 GLN 107 OK 21 99 25 85 2.7-9.6 3.0/1239=65, 887/1240=34, 886/3920=25, 3570/489=12 HA LEU 118 - HE21 GLN 407 far 0 99 0 - 8.3-90.2 HA LEU 86 - HE21 GLN 107 far 0 100 0 - 8.7-20.6 HA ARG 103 - HE21 GLN 407 far 0 100 0 - 9.8-89.9 Violated in 2 structures by 0.02 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 1 out of 8 assignments used, quality = 0.97: HA GLN 107 + HE21 GLN 107 OK 97 99 100 97 2.5-5.1 504/1.7=65, 5.3=61, ~1232=46, 4.4/506=30...(12) HA ARG 108 - HE21 GLN 107 far 9 87 10 - 4.5-8.7 HA LEU 122 - HE21 GLN 107 far 0 76 0 - 6.6-10.9 HA ARG 108 - HE21 GLN 407 far 0 87 0 - 7.3-86.0 HB2 SER 111 - HE21 GLN 107 far 0 73 0 - 7.6-15.1 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 8.2-13.8 HA GLN 107 - HE21 GLN 407 far 0 99 0 - 9.1-89.6 HA PRO 75 - HE21 GLN 107 far 0 90 0 - 9.4-29.0 Violated in 3 structures by 0.05 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + H GLN 107 OK 99 99 100 100 3.6-4.7 3.6/528=74, 4.6/490=63, 3.5/1235=57, 1216/6.2=49...(11) H GLN 105 - H GLN 407 far 0 99 0 - 6.8-89.5 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 2 assignments used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 HE21 GLN 107 - HE22 GLN 407 far 0 99 0 - 9.0-88.9 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 7 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 107 far 2 90 3 - 3.8-12.7 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 5.4-12.4 HZ PHE 92 - HE21 GLN 407 far 0 97 0 - 6.5-85.7 HE22 GLN 107 - HE21 GLN 407 far 0 100 0 - 9.0-88.9 QD PHE 92 - HE21 GLN 407 far 0 90 0 - 9.2-62.5 HE22 GLN 59 - HE21 GLN 107 far 0 96 0 - 9.7-17.1 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 = 0.82: H GLN 105 + HE22 GLN 107 OK 82 92 95 94 3.9-6.4 3.6/488=68, 4.4/1243=35, 5.2/503=26, 3.0/503=22...(9) H GLN 105 - HE22 GLN 407 far 0 92 0 - 8.6-86.9 Violated in 4 structures by 0.10 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.4-4.4 1594=69, 1587/1216=63, 2.1/1218=54, 3.6/495=46...(13) HD2 PRO 112 - H GLN 105 far 0 99 0 - 6.7-14.6 HA PRO 98 - H GLN 105 far 0 83 0 - 6.9-9.1 HA GLU 99 - H GLN 105 far 0 97 0 - 8.1-10.0 Violated in 16 structures by 0.17 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 2 out of 13 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.6-2.9 3.0=100 QA GLY 106 + H GLN 105 OK 48 65 90 82 4.3-4.9 4.5/1216=33, 2.6/509=27, 5.2=25, 5.5/1215=20...(9) HB3 SER 111 - H GLN 105 far 0 92 0 - 5.3-13.8 QA GLY 106 - H GLN 405 far 0 65 0 - 5.6-69.2 HA PRO 112 - H GLN 105 far 0 100 0 - 7.3-13.3 QA GLY 121 - H GLN 405 far 0 100 0 - 8.5-62.3 HA PHE 92 - H GLN 105 far 0 93 0 - 8.6-12.4 HA GLN 105 - H GLN 405 far 0 100 0 - 8.7-89.3 HA GLN 91 - H GLN 105 far 0 98 0 - 8.8-14.9 QA GLY 121 - H GLN 105 far 0 100 0 - 9.0-13.2 QA GLY 127 - H GLN 405 far 0 97 0 - 9.0-55.2 HA GLN 82 - H GLN 105 far 0 68 0 - 9.7-22.5 HD2 PRO 75 - H GLN 105 far 0 81 0 - 9.9-27.3 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 10 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.3-3.5 3.6=100 HA2 GLY 110 - H GLN 105 far 15 87 18 - 4.0-14.4 HA3 GLY 94 - H GLN 105 far 0 95 0 - 6.1-13.6 HD3 PRO 112 - H GLN 105 far 0 100 0 - 6.4-13.8 HD2 PRO 97 - H GLN 105 far 0 89 0 - 8.0-10.7 HD3 PRO 58 - H GLN 105 far 0 93 0 - 8.1-14.5 HA LYS 80 - H GLN 105 far 0 97 0 - 8.9-24.8 HA GLU 113 - H GLN 405 far 0 100 0 - 9.5-87.2 HD3 PRO 58 - H GLN 405 far 0 93 0 - 9.7-89.8 HA GLU 113 - H GLN 105 far 0 100 0 - 9.7-15.3 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 3 assignments used, quality = 0.84: HA GLN 101 + H GLN 105 OK 84 85 100 99 2.2-4.9 738/637=66, 3598/3577=53, 3597/3.5=47, 3331/1220=42...(9) HD3 PRO 109 - H GLN 105 far 11 85 13 - 4.1-8.7 HD3 PRO 109 - H GLN 405 far 0 85 0 - 7.3-90.2 Violated in 8 structures by 0.15 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 13 assignments used, quality = 0.83: HA GLN 105 + HE21 GLN 105 OK 83 83 100 100 2.8-5.6 460/2.3=82, 5.4=75, ~1215=58, ~3605=55...(7) HA GLN 91 - HE21 GLN 105 far 6 73 8 - 5.1-12.0 HB3 SER 111 - HE21 GLN 105 far 5 100 5 - 5.4-15.2 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 7.1-13.4 HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.1-11.1 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 7.2-11.1 HA GLN 71 - HE21 GLN 105 far 0 92 0 - 8.4-26.8 HD2 PRO 75 - HE21 GLN 405 far 0 99 0 - 8.7-81.1 QA GLY 121 - HE21 GLN 105 far 0 89 0 - 8.9-16.0 HB3 SER 79 - HE21 GLN 105 far 0 100 0 - 9.4-24.6 QA GLY 121 - HE21 GLN 405 far 0 89 0 - 9.4-58.1 HA GLN 105 - HE21 GLN 405 far 0 83 0 - 9.5-87.3 HA PRO 112 - HE21 GLN 405 far 0 93 0 - 10.0-89.5 Violated in 4 structures by 0.14 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 88 + HE21 GLN 105 far 0 87 0 - 7.7-15.7 Violated in 20 structures by 6.12 A. Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 108 + HE21 GLN 405 far 5 99 5 - 6.3-89.5 HD3 ARG 108 + HE21 GLN 105 far 5 99 5 - 6.7-14.6 Violated in 20 structures by 6.82 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 10 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 1.9-5.8 5.4=100 HA GLN 91 - HE22 GLN 105 poor 18 89 20 - 5.5-11.9 HB3 SER 111 - HE22 GLN 105 far 7 99 8 - 5.6-14.8 HA PHE 92 - HE22 GLN 105 far 5 99 5 - 6.9-10.6 HA PRO 112 - HE22 GLN 105 far 5 99 5 - 6.9-12.9 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.1-11.0 QA GLY 121 - HE22 GLN 405 far 0 97 0 - 8.4-57.2 HA GLN 71 - HE22 GLN 105 far 0 99 0 - 8.7-25.6 HA GLN 105 - HE22 GLN 405 far 0 95 0 - 9.6-87.7 HD2 PRO 75 - HE22 GLN 405 far 0 95 0 - 9.7-81.3 Violated in 3 structures by 0.03 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 2 out of 5 assignments used, quality = 0.93: HA LEU 93 + HE22 GLN 105 OK 89 97 98 93 2.5-5.8 881/1231=72, 3.9/1230=61, 3.6/433=20, 5.3/3306=8...(7) HA2 GLY 94 + HE22 GLN 105 OK 36 92 48 82 2.7-9.5 6.2/1231=44, 6.2/1230=39, 2.9/433=22, 1.8/3306=14...(7) HA VAL 88 - HE22 GLN 105 far 0 68 0 - 8.6-15.0 HA LEU 45 - HE22 GLN 405 far 0 81 0 - 8.9-76.6 HA LEU 84 - HE22 GLN 105 far 0 81 0 - 9.5-18.2 Violated in 3 structures by 0.17 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.90: HA ALA 102 + H GLY 106 OK 90 98 93 99 3.2-6.9 1587/4.0=77, 513/4.6=66, 1588/4.7=35, 496/6.6=35...(9) HD2 PRO 112 - H GLY 106 far 2 99 3 - 6.4-15.0 HA PRO 98 - H GLY 106 far 0 83 0 - 7.8-11.4 HA ALA 102 - H GLY 406 far 0 98 0 - 8.1-91.4 HA GLU 99 - H GLY 106 far 0 97 0 - 8.9-11.7 HA ARG 74 - H GLY 106 far 0 98 0 - 9.0-28.5 Violated in 13 structures by 0.43 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 14 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.0-3.6 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 106 - H GLY 406 far 4 83 5 - 3.8-70.4 HB3 SER 111 - H GLY 106 far 0 78 0 - 6.1-14.1 QA GLY 121 - H GLY 406 far 0 100 0 - 6.3-64.2 HA GLN 105 - H GLY 406 far 0 100 0 - 7.1-88.7 QA GLY 121 - H GLY 106 far 0 100 0 - 8.5-14.0 QA GLY 127 - H GLY 106 far 0 100 0 - 8.6-22.0 HD2 PRO 75 - H GLY 106 far 0 63 0 - 9.0-28.5 HA PRO 112 - H GLY 106 far 0 99 0 - 9.1-14.3 QA GLY 127 - H GLY 406 far 0 100 0 - 9.6-55.5 HA GLN 82 - H GLY 106 far 0 85 0 - 9.7-21.7 HA GLN 91 - H GLY 106 far 0 100 0 - 9.7-16.4 HD2 PRO 75 - H GLY 406 far 0 63 0 - 9.7-75.9 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 12 assignments used, quality = 0.82: HA VAL 104 + H GLY 106 OK 82 85 100 96 3.0-4.4 528/490=76, 6.8=49, 3588/6.9=32, 8.2/522=26...(8) QA GLY 128 - H GLY 106 far 2 78 3 - 5.9-22.5 HA2 GLY 110 - H GLY 106 lone 0 100 23 2 5.0-13.4 HA3 GLY 94 - H GLY 106 far 0 63 0 - 7.0-15.6 HD3 PRO 112 - H GLY 106 far 0 97 0 - 7.4-14.8 HA GLU 81 - H GLY 106 far 0 89 0 - 8.0-23.3 QA GLY 128 - H GLY 406 far 0 78 0 - 8.7-51.6 HA LYS 80 - H GLY 106 far 0 68 0 - 8.8-25.3 HA GLU 113 - H GLY 106 far 0 87 0 - 9.2-16.3 HD3 PRO 58 - H GLY 406 far 0 100 0 - 9.5-92.0 HA VAL 104 - H GLY 406 far 0 85 0 - 9.7-89.9 HD3 PRO 58 - H GLY 106 far 0 100 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 2 out of 5 assignments used, quality = 0.96: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.3-2.9 3.0=100 HA ARG 108 + H GLN 107 OK 27 71 43 90 4.2-5.8 2.9/491=53, 3.8/529=33, 4.8/1233=32, 5.9=19...(11) HA ARG 108 - H GLN 407 far 2 71 3 - 3.8-91.0 HA GLN 107 - H GLN 407 far 0 95 0 - 6.9-91.0 HA PRO 75 - H GLN 107 far 0 98 0 - 9.1-25.8 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 4 assignments used, quality = 0.00: HA ALA 102 + H GLN 107 far 0 99 0 - 5.8-8.9 HD2 PRO 112 + H GLN 107 far 0 99 0 - 6.4-13.1 HA ALA 102 + H GLN 407 far 0 99 0 - 7.1-90.6 HA ARG 74 + H GLN 107 far 0 99 0 - 8.2-26.8 Violated in 20 structures by 3.22 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 14 assignments used, quality = 0.98: HA GLN 105 + H GLN 107 OK 89 100 100 89 3.1-4.4 3.6/490=39, 3.0/509=29, 5.4/528=21, 4.7/1235=20...(12) QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.6=100 QA GLY 106 - H GLN 407 far 2 83 3 - 4.4-71.5 HA GLN 105 - H GLN 407 far 0 100 0 - 5.0-89.2 HB3 SER 111 - H GLN 107 far 0 78 0 - 5.9-11.6 QA GLY 127 - H GLN 107 far 0 100 0 - 6.6-21.7 QA GLY 121 - H GLN 407 far 0 100 0 - 6.6-65.1 HD2 PRO 75 - H GLN 107 far 0 63 0 - 7.1-27.0 QA GLY 121 - H GLN 107 far 0 100 0 - 7.1-13.3 HA GLN 82 - H GLN 107 far 0 85 0 - 7.3-20.2 HA GLN 91 - H GLN 107 far 0 100 0 - 7.3-16.8 HA PRO 112 - H GLN 107 far 0 99 0 - 7.5-13.2 HD2 PRO 75 - H GLN 407 far 0 63 0 - 8.0-76.7 HB3 SER 79 - H GLN 107 far 0 71 0 - 9.6-23.8 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 13 assignments used, quality = 0.82: HA VAL 104 + H GLN 107 OK 82 85 100 97 3.1-4.8 2.3/1235=54, 3.6/509=41, 3588/1232=40, 524/490=35...(11) HA2 GLY 110 - H GLN 107 poor 20 100 20 - 3.7-10.9 QA GLY 128 - H GLN 107 far 2 78 3 - 5.4-22.9 HA LYS 80 - H GLN 107 far 0 68 0 - 6.8-23.7 HD3 PRO 112 - H GLN 107 far 0 97 0 - 6.8-13.4 HA GLU 81 - H GLN 107 far 0 89 0 - 7.2-20.6 HA3 GLY 94 - H GLN 107 far 0 63 0 - 8.4-16.9 HA GLU 113 - H GLN 107 far 0 87 0 - 8.7-13.9 HA2 GLY 110 - H GLN 407 far 0 100 0 - 8.9-86.4 HA VAL 104 - H GLN 407 far 0 85 0 - 9.3-91.1 HD3 PRO 58 - H GLN 107 far 0 100 0 - 9.6-16.6 HA GLU 113 - H GLN 407 far 0 87 0 - 9.7-87.4 QA GLY 128 - H GLN 407 far 0 78 0 - 9.9-50.7 Violated in 5 structures by 0.12 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.91: HD3 PRO 109 + H GLN 107 OK 91 97 100 93 2.7-4.8 4.8/491=49, 3616/3.3=47, 7.2/1232=21, 1.8/3707=19...(15) HD3 PRO 109 - H GLN 407 far 0 97 0 - 6.9-91.4 Violated in 5 structures by 0.06 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 4 assignments used, quality = 0.00: QD ARG 103 + H GLN 107 far 11 87 13 - 5.2-9.3 HA LEU 73 + H GLN 107 far 0 98 0 - 7.6-26.2 HD2 ARG 70 + H GLN 107 far 0 100 0 - 8.5-25.4 HD3 PRO 97 + H GLN 107 far 0 97 0 - 9.8-12.8 Violated in 19 structures by 2.58 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 4 assignments used, quality = 0.92: H VAL 119 + H LEU 118 OK 92 100 100 92 2.4-2.9 3969/8239=27, 1310/4.0=26, 1311/4.0=25, 4.6=24...(15) H VAL 119 - H ARG 123 far 0 46 0 - 5.6-7.0 H VAL 119 - H LEU 418 far 0 100 0 - 8.8-89.2 H GLN 91 - H LEU 418 far 0 95 0 - 9.9-76.9 Violated in 0 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.8-3.1 599=100, 807/1312=42, 3968/3967=38, 806/3979=38...(16) H ASP 120 - H VAL 419 far 0 100 0 - 9.6-88.7 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 5 assignments used, quality = 0.99: H ALA 116 + H ALA 117 OK 99 100 100 100 2.6-3.3 631=85, 2.9/1294=51, 1693/1695=42, 1691/1295=36...(20) H GLN 59 - H ALA 117 far 4 85 5 - 3.7-7.4 H ALA 116 - H ALA 417 far 2 100 3 - 4.6-88.2 H LEU 89 - H ALA 417 far 0 100 0 - 7.8-80.6 H LEU 89 - H ALA 117 far 0 100 0 - 9.2-13.7 Violated in 2 structures by 0.02 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 1 out of 6 assignments used, quality = 0.95: H GLU 114 + H ALA 115 OK 95 100 100 95 2.0-3.0 1277/3859=33, 1276/1281=26, 4.7=25, 563/566=24...(20) H LEU 118 - H ALA 115 far 2 100 3 - 4.4-5.3 H GLU 114 - H ALA 415 far 0 100 0 - 4.6-90.2 H LEU 118 - H ALA 415 far 0 100 0 - 4.9-86.3 H GLN 82 - H ALA 115 far 0 87 0 - 7.1-16.1 H GLN 82 - H ALA 415 far 0 87 0 - 8.9-84.4 Violated in 1 structures by 0.01 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 100 1.7-3.3 536=86, 1268/4.2=35, 543/534=34, 3827/4.2=30...(23) H GLY 110 + H GLU 114 OK 38 100 43 90 4.0-6.9 538/563=32, 539=27, 1254/3.4=25, 540/534=24...(12) H GLU 113 - H GLU 414 far 0 99 0 - 5.9-89.3 H GLY 110 - H GLU 414 far 0 100 0 - 7.4-91.1 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 6 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 1.7-3.3 535=71, 4.2/1268=40, 534/543=38, 3.0/3875=37...(23) H LEU 118 - H GLU 413 far 0 100 0 - 5.2-83.9 H GLU 114 - H GLU 413 far 0 100 0 - 5.9-89.3 H GLN 82 - H GLU 413 far 0 87 0 - 6.2-87.3 H GLN 82 - H GLU 113 far 0 87 0 - 6.2-14.1 H LEU 118 - H GLU 113 far 0 100 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: H GLY 110 + H SER 111 OK 99 100 100 99 1.8-3.1 538=74, 560/553=41, 4.0/1261=32, 559/3.0=24...(25) H GLU 113 + H SER 111 OK 60 99 63 97 3.3-5.9 536/563=36, 550/3.8=32, 545/3.0=32, 543/566=27...(21) H GLY 110 - H SER 411 far 0 100 0 - 5.5-90.4 H GLU 113 - H SER 411 far 0 99 0 - 6.6-89.7 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 4 assignments used, quality = 0.98: H SER 111 + H GLY 110 OK 98 99 100 99 1.8-3.1 537=62, 553/560=47, 1261/4.0=37, 3.0/559=29...(25) H GLN 107 - H GLY 110 poor 9 92 23 44 3.5-9.4 529/5.6=19, 491/7.8=9, 3702/4.0=7, 7.1/1256=6...(7) H SER 111 - H GLY 410 far 0 99 0 - 5.5-90.4 H GLN 107 - H GLY 410 far 0 92 0 - 7.6-88.6 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 1 out of 6 assignments used, quality = 0.82: H GLU 114 + H GLY 110 OK 82 100 83 100 4.0-6.9 563/538=70, 534/540=62, 4.9/1253=54, 3869/1252=52...(14) H LEU 118 - H GLY 110 far 15 98 15 - 5.4-9.7 H GLN 82 - H GLY 110 far 7 71 10 - 4.2-15.5 H GLU 114 - H GLY 410 far 0 100 0 - 7.4-91.1 H LEU 118 - H GLY 410 far 0 98 0 - 8.1-86.2 H GLN 82 - H GLY 410 far 0 71 0 - 8.8-85.6 Violated in 8 structures by 0.39 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 1 out of 5 assignments used, quality = 0.87: H ALA 115 + H GLY 110 OK 87 95 93 100 2.4-5.9 1283/4.0=76, 573/560=73, 542/538=68, 534/539=65...(15) H ALA 115 - H GLY 410 far 0 95 0 - 7.5-90.7 H ARG 70 - H GLY 110 far 0 63 0 - 7.6-19.1 H GLN 91 - H GLY 110 far 0 90 0 - 7.9-14.1 H GLY 128 - H GLY 110 far 0 99 0 - 9.7-28.3 Violated in 5 structures by 0.14 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.00 A): 1 out of 6 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 2.8-4.7 563=100, 1277/3857=62, 534/566=61, 3.0/555=58...(19) H GLN 82 - H SER 111 far 2 87 3 - 4.6-13.7 H GLU 114 - H SER 411 far 0 100 0 - 6.1-90.5 H LEU 118 - H SER 111 far 0 100 0 - 6.5-8.4 H LEU 118 - H SER 411 far 0 100 0 - 7.9-85.1 H GLN 82 - H SER 411 far 0 87 0 - 9.2-85.8 Violated in 7 structures by 0.11 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.97: H ALA 115 + H SER 111 OK 97 100 98 100 1.9-4.3 566=100, 534/563=66, 3859/3857=62, 1284/1263=57...(19) H ALA 115 - H SER 411 far 2 100 3 - 5.5-89.6 H VAL 104 - H SER 111 far 0 73 0 - 6.5-13.4 H GLN 91 - H SER 111 far 0 73 0 - 7.3-12.1 H ARG 70 - H SER 111 far 0 83 0 - 8.2-16.5 Violated in 2 structures by 0.01 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 6 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.1-4.8 534/536=81, 564=60, 3804/3.5=55, 3.6/3875=55...(21) H ARG 70 - H GLU 113 far 6 83 8 - 5.1-13.7 H ALA 115 - H GLU 413 far 0 100 0 - 6.1-88.4 H GLN 91 - H GLU 413 far 0 73 0 - 6.8-84.3 H GLN 91 - H GLU 113 far 0 73 0 - 8.0-11.3 H GLY 121 - H GLU 413 far 0 73 0 - 9.5-81.0 Violated in 1 structures by 0.02 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A): 2 out of 7 assignments used, quality = 0.96: H ALA 116 + H GLU 113 OK 95 100 95 100 3.3-7.2 634=95, 565/543=71, 2.9/1271=70, 3874/3875=63...(16) H LEU 89 + H GLU 113 OK 29 100 33 90 5.2-7.7 1129/5.0=54, 3813/5.0=47, 1133/1275=22, 470/5.6=22...(7) H ALA 116 - H GLU 413 far 5 100 5 - 4.4-88.1 H LEU 89 - H GLU 413 far 2 100 3 - 5.8-86.0 H GLN 59 - H GLU 113 far 2 85 3 - 6.2-13.0 H GLN 59 - H GLU 413 far 0 85 0 - 7.2-87.6 H LEU 68 - H GLU 113 far 0 100 0 - 7.2-14.3 Violated in 2 structures by 0.06 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.97: HA SER 111 + H GLU 113 OK 97 100 98 100 3.8-5.8 3.0/550=74, 3732/549=68, 572/536=50, 3767/5.0=40...(16) HA SER 111 - H GLU 413 far 0 100 0 - 7.6-89.9 Violated in 5 structures by 0.16 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 3 out of 13 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.5-2.9 2.9=100 HD3 PRO 112 + H GLU 113 OK 96 100 100 97 3.8-4.0 1.8/549=57, 3.8/545=28, 3.0/1269=28, 3762/550=27...(20) HA2 GLY 110 + H GLU 113 OK 26 87 38 80 3.2-8.6 5.0/545=20, 3.5/537=16, 3718=16, 6.3/550=14...(18) HA ARG 66 - H GLU 113 far 10 100 10 - 3.7-11.6 HA LEU 62 - H GLU 113 far 2 83 3 - 4.7-9.5 HA2 GLY 110 - H GLU 413 far 0 87 0 - 5.2-91.1 HA LEU 62 - H GLU 413 far 0 83 0 - 7.1-90.0 HA GLU 113 - H GLU 413 far 0 100 0 - 7.2-91.2 HA LYS 80 - H GLU 113 far 0 97 0 - 7.7-16.9 HA VAL 104 - H GLU 113 far 0 100 0 - 8.0-12.3 HD3 PRO 112 - H GLU 413 far 0 100 0 - 9.3-88.1 HD3 PRO 58 - H GLU 113 far 0 93 0 - 9.4-14.1 HD3 PRO 58 - H GLU 413 far 0 93 0 - 9.6-86.2 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 18 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.2-3.6 3.5=100 HB3 SER 111 + H GLU 113 OK 86 92 95 99 2.3-6.0 1.8/550=72, 3.0/545=46, 3733/549=43, 3725=30...(17) HA GLN 59 - H GLU 113 far 4 76 5 - 4.7-12.2 HB3 SER 79 - H GLU 413 far 2 87 3 - 5.1-86.9 HA GLN 82 - H GLU 113 far 2 68 3 - 4.9-14.8 HA GLN 82 - H GLU 413 far 2 68 3 - 5.0-85.7 HA GLN 59 - H GLU 413 far 0 76 0 - 5.4-89.1 HD2 PRO 75 - H GLU 113 far 0 81 0 - 5.4-16.5 HB3 SER 111 - H GLU 413 far 0 92 0 - 5.7-92.5 HA PRO 112 - H GLU 413 far 0 100 0 - 5.8-89.8 HA PHE 92 - H GLU 113 far 0 93 0 - 7.0-10.4 HA GLN 91 - H GLU 413 far 0 98 0 - 8.2-84.8 HA GLN 105 - H GLU 113 far 0 100 0 - 8.2-13.1 HB3 SER 79 - H GLU 113 far 0 87 0 - 8.4-15.8 QA GLY 121 - H GLU 413 far 0 100 0 - 8.9-59.2 HA GLN 71 - H GLU 113 far 0 100 0 - 9.1-18.3 HA PHE 92 - H GLU 413 far 0 93 0 - 9.1-88.9 HA GLN 91 - H GLU 113 far 0 98 0 - 10.0-13.0 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 7 assignments used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 99 2.6-3.1 3771/1268=43, 3734/550=39, 3732/545=39, 1.8/547=37...(19) HA ALA 63 - H GLU 113 far 7 71 10 - 4.8-11.6 HA ARG 74 - H GLU 113 far 0 99 0 - 6.9-17.8 HA ALA 63 - H GLU 413 far 0 71 0 - 7.6-89.8 HA GLN 64 - H GLU 113 far 0 99 0 - 8.4-15.2 HA TYR 52 - H GLU 113 far 0 71 0 - 8.4-13.8 HD2 PRO 112 - H GLU 413 far 0 99 0 - 8.5-89.2 Violated in 1 structures by 0.01 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.88: HB2 SER 111 + H GLU 113 OK 88 100 90 98 2.1-5.9 3.0/545=48, 3736=48, 3734/549=44, 1.8/548=36...(15) HB2 SER 111 - H GLU 413 far 2 100 3 - 5.1-92.0 HA ARG 108 - H GLU 113 far 0 100 0 - 7.4-12.5 HA ALA 61 - H GLU 113 far 0 100 0 - 9.0-14.1 HA GLN 107 - H GLU 113 far 0 90 0 - 9.2-13.6 HA ARG 108 - H GLU 413 far 0 100 0 - 9.5-89.5 Violated in 10 structures by 0.35 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.3-2.9 3.0=100 HA SER 111 - H SER 411 far 0 100 0 - 5.7-88.3 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.96: HA PRO 109 + H SER 111 OK 96 97 100 100 2.9-4.3 2.3/1261=67, 560/538=57, 3856/3857=45, 3711/3.5=43...(19) HA PRO 109 - H SER 411 far 2 97 3 - 4.9-88.3 HA LEU 87 - H SER 111 far 2 78 3 - 5.3-13.8 HB2 SER 79 - H SER 111 far 2 63 3 - 4.3-15.8 HA SER 79 - H SER 111 far 0 63 0 - 6.7-16.4 HA LEU 87 - H SER 411 far 0 78 0 - 8.5-79.8 Violated in 5 structures by 0.05 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 2 out of 6 assignments used, quality = 0.99: HB2 SER 111 + H SER 111 OK 98 100 100 98 2.2-4.2 3.8=90, 3734/4.8=32, 3762/4.8=28, 3740/1261=22...(9) HA ARG 108 + H SER 111 OK 45 100 53 86 3.5-7.9 4.8/553=32, 6.0/1261=21, 6.6/538=16, 2.9/487=15...(14) HA ARG 108 - H SER 411 far 0 100 0 - 5.4-90.8 HA GLN 107 - H SER 111 far 0 90 0 - 5.5-9.5 HB2 SER 111 - H SER 411 far 0 100 0 - 5.9-90.4 HA GLN 107 - H SER 411 far 0 90 0 - 6.4-85.7 Violated in 6 structures by 0.06 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 1 out of 7 assignments used, quality = 0.22: HA GLU 114 + H SER 111 OK 22 100 23 100 4.6-6.7 2.5/3857=77, 3.0/563=64, 3.6/566=55, 504/1259=54...(9) HA GLU 85 - H SER 111 far 7 98 8 - 3.9-9.8 HA GLU 114 - H SER 411 far 0 100 0 - 6.1-88.0 HA GLU 85 - H SER 411 far 0 98 0 - 7.1-85.1 HA ALA 63 - H SER 111 far 0 85 0 - 8.0-14.3 HA LEU 96 - H SER 111 far 0 90 0 - 8.1-16.1 HD2 PRO 58 - H SER 111 far 0 98 0 - 9.6-14.7 Violated in 20 structures by 1.77 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 2 out of 13 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.1-4.0 3.8=100 HA PRO 112 + H SER 111 OK 35 93 40 95 4.7-6.0 3804/566=37, 3731/3.0=30, 5.9=28, 3803/563=28...(13) HA GLN 105 - H SER 111 far 8 83 10 - 3.5-11.1 HB3 SER 79 - H SER 111 far 2 100 3 - 4.3-16.3 HD2 PRO 75 - H SER 111 far 2 99 3 - 3.9-20.0 HA PRO 112 - H SER 411 far 2 93 3 - 4.2-88.1 HB3 SER 111 - H SER 411 far 0 100 0 - 6.7-91.0 HA PHE 92 - H SER 111 far 0 100 0 - 6.9-12.9 HA GLN 91 - H SER 111 far 0 73 0 - 8.1-14.4 HA GLN 105 - H SER 411 far 0 83 0 - 8.8-89.9 HD2 PRO 75 - H SER 411 far 0 99 0 - 9.1-80.3 HA ILE 100 - H SER 111 far 0 89 0 - 9.6-16.7 HB3 SER 79 - H SER 411 far 0 100 0 - 10.0-85.5 Violated in 1 structures by 0.01 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 2 out of 15 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 2.5-3.5 3.5=100 HD3 PRO 112 + H SER 111 OK 93 97 100 95 2.1-5.1 4.8=43, 3762/3.8=34, ~3732=34, 3730/3.0=28...(14) HA2 GLY 110 - H SER 411 far 2 100 3 - 3.0-89.6 HA GLU 81 - H SER 111 far 2 89 3 - 5.0-15.4 HA VAL 104 - H SER 111 far 2 85 3 - 5.0-11.2 HA LYS 80 - H SER 111 far 0 68 0 - 5.7-16.2 HA GLU 113 - H SER 111 far 0 87 0 - 6.0-7.9 HD3 PRO 112 - H SER 411 far 0 97 0 - 6.0-86.5 HA ARG 66 - H SER 111 far 0 90 0 - 7.7-13.0 HA GLU 113 - H SER 411 far 0 87 0 - 8.0-90.9 HA VAL 104 - H SER 411 far 0 85 0 - 8.5-85.7 HD3 PRO 58 - H SER 111 far 0 100 0 - 9.6-14.4 HA3 GLY 94 - H SER 111 far 0 63 0 - 9.6-16.6 HD2 PRO 97 - H SER 111 far 0 100 0 - 9.7-17.3 QA GLY 128 - H SER 111 far 0 78 0 - 9.8-26.9 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 2 assignments used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.5-5.5 3.0/538=85, 6.4=53, ~3722=49, 572/539=39...(14) HA SER 111 - H GLY 410 far 2 90 3 - 4.7-87.9 Violated in 15 structures by 0.14 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.06 A): 1 out of 6 assignments used, quality = 0.92: HA PRO 109 + H GLY 110 OK 92 97 100 95 2.2-3.6 3693=75, 3711/2.9=29, 553/538=28, 3856/1254=16...(12) HB2 SER 79 - H GLY 110 far 0 63 0 - 4.7-16.9 HA SER 79 - H GLY 110 far 0 63 0 - 6.1-17.9 HA PRO 109 - H GLY 410 far 0 97 0 - 6.6-89.3 HA LEU 87 - H GLY 110 far 0 78 0 - 7.0-16.1 HA LEU 87 - H GLY 410 far 0 78 0 - 9.9-79.4 Violated in 9 structures by 0.18 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 2 out of 6 assignments used, quality = 0.93: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.8 2.9=100 HA ARG 108 + H GLY 110 OK 24 85 43 68 3.1-6.7 4.8/560=31, 3.0/1256=16, 6.6=14, 554/538=10...(10) HB2 SER 111 - H GLY 110 far 7 95 8 - 4.5-6.8 HA3 GLY 110 - H GLY 410 far 0 90 0 - 5.9-89.1 HA ARG 108 - H GLY 410 far 0 85 0 - 6.4-91.8 HB2 SER 111 - H GLY 410 far 0 95 0 - 6.9-90.0 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 14 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 PRO 112 - H GLY 110 far 5 97 5 - 3.6-7.8 HA VAL 104 - H GLY 110 far 4 85 5 - 4.6-11.3 HA2 GLY 110 - H GLY 410 far 2 100 3 - 4.6-89.2 HA GLU 81 - H GLY 110 far 2 89 3 - 4.4-16.3 HA LYS 80 - H GLY 110 far 2 68 3 - 4.8-18.7 HD3 PRO 112 - H GLY 410 far 0 97 0 - 5.0-86.1 HA VAL 104 - H GLY 410 far 0 85 0 - 6.8-86.8 HA GLU 113 - H GLY 110 far 0 87 0 - 7.5-10.2 HD2 PRO 97 - H GLY 110 far 0 100 0 - 8.5-18.2 HA ARG 66 - H GLY 110 far 0 90 0 - 8.7-15.4 HA3 GLY 94 - H GLY 110 far 0 63 0 - 9.1-18.1 HD3 PRO 58 - H GLY 110 far 0 100 0 - 9.7-15.8 HA GLU 113 - H GLY 410 far 0 87 0 - 9.8-90.6 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 2.8-4.7 541=94, 3857/1277=60, 566/534=58, 555/3.0=56...(19) H SER 111 - H GLU 414 far 0 100 0 - 6.1-90.5 H GLN 107 - H GLU 114 far 0 99 0 - 6.2-11.3 H GLN 107 - H GLU 414 far 0 99 0 - 9.7-88.1 Violated in 8 structures by 0.14 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.1-4.8 543=80, 536/534=74, 3.5/3804=50, 3875/3.6=48...(21) H GLY 110 + H ALA 115 OK 67 97 70 100 2.4-5.9 4.0/1283=57, 3693/573=53, 538/566=49, 540=48...(15) H GLU 113 - H ALA 415 far 0 100 0 - 6.1-88.4 H GLY 110 - H ALA 415 far 0 97 0 - 7.5-90.7 Violated in 1 structures by 0.01 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.1-3.6 630=62, 1691/2.9=47, 2.9/1285=41, 3874/3.6=37...(21) H ALA 116 - H ALA 415 far 2 100 3 - 3.3-90.6 H LEU 89 - H ALA 115 far 0 100 0 - 6.3-9.5 H GLN 59 - H ALA 415 far 0 85 0 - 7.0-90.1 H GLN 59 - H ALA 115 far 0 85 0 - 7.5-10.8 H LEU 89 - H ALA 415 far 0 100 0 - 7.7-83.1 H GLN 101 - H ALA 115 far 0 96 0 - 8.5-13.8 Violated in 1 structures by 0.06 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.95: H SER 111 + H ALA 115 OK 95 100 95 100 1.9-4.3 542=86, 563/534=61, 3857/3859=57, 1263/1284=52...(19) H SER 111 - H ALA 415 far 0 100 0 - 5.5-89.6 H GLN 107 - H ALA 115 far 0 99 0 - 6.6-9.2 H GLN 107 - H ALA 415 far 0 99 0 - 7.0-88.7 Violated in 3 structures by 0.03 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 2 out of 14 assignments used, quality = 0.99: HA GLU 113 + H ALA 115 OK 97 100 98 100 3.2-5.5 3.6/534=70, 3842/1285=59, 2.9/543=53, 3837/8310=44...(18) HA2 GLY 110 + H ALA 115 OK 46 87 55 97 3.9-7.2 3.5/566=54, 2.9/540=40, 3711/573=36, 5.4/1283=35...(13) HD3 PRO 112 - H ALA 115 poor 20 100 20 - 4.4-7.2 HA VAL 104 - H ALA 115 far 5 100 5 - 5.0-9.6 HA GLU 113 - H ALA 415 far 2 100 3 - 4.7-89.6 HA2 GLY 110 - H ALA 415 far 2 87 3 - 4.9-88.4 HA VAL 104 - H ALA 415 far 0 100 0 - 6.9-86.8 HA LEU 62 - H ALA 115 far 0 83 0 - 7.5-10.3 HD3 PRO 58 - H ALA 115 far 0 93 0 - 7.5-11.5 HA ARG 66 - H ALA 115 far 0 100 0 - 7.7-13.5 HD3 PRO 58 - H ALA 415 far 0 93 0 - 8.0-88.8 HA LYS 80 - H ALA 115 far 0 97 0 - 8.2-18.8 HD3 PRO 112 - H ALA 415 far 0 100 0 - 8.6-85.2 HD2 PRO 97 - H ALA 115 far 0 89 0 - 9.3-13.8 Violated in 17 structures by 0.39 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.4-3.6 3.6=100 HA GLU 114 - H ALA 415 far 2 100 3 - 4.7-89.3 HA GLU 85 - H ALA 115 far 0 90 0 - 5.3-12.3 HA ALA 63 - H ALA 115 far 0 96 0 - 7.3-11.9 HD2 PRO 58 - H ALA 415 far 0 100 0 - 7.8-88.4 HD2 PRO 58 - H ALA 115 far 0 100 0 - 8.2-11.9 HA GLU 85 - H ALA 415 far 0 90 0 - 8.2-83.8 HA LEU 96 - H ALA 115 far 0 76 0 - 8.7-13.6 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 18 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.4-2.9 3.0=100 HA ALA 116 - H ALA 415 far 2 71 3 - 4.2-90.0 HA ALA 116 - H ALA 115 far 2 71 3 - 4.6-5.5 HA ALA 115 - H ALA 415 far 0 95 0 - 5.3-88.8 HA GLN 82 - H ALA 115 far 0 100 0 - 5.4-16.6 HA LEU 89 - H ALA 115 far 0 93 0 - 5.8-9.3 HA GLN 105 - H ALA 415 far 0 73 0 - 6.2-91.0 HA GLN 59 - H ALA 115 far 0 99 0 - 6.4-9.7 HA GLN 105 - H ALA 115 far 0 73 0 - 6.6-10.3 HA GLN 82 - H ALA 415 far 0 100 0 - 6.6-82.9 QA GLY 106 - H ALA 115 far 0 100 0 - 6.9-10.8 HA GLN 59 - H ALA 415 far 0 99 0 - 6.9-89.7 HA LEU 89 - H ALA 415 far 0 93 0 - 7.4-85.3 QA GLY 106 - H ALA 415 far 0 100 0 - 8.5-67.7 QA GLY 121 - H ALA 115 far 0 65 0 - 8.9-10.3 HA GLN 91 - H ALA 115 far 0 83 0 - 9.1-14.6 QA GLY 127 - H ALA 115 far 0 87 0 - 9.2-22.8 QA GLY 121 - H ALA 415 far 0 65 0 - 9.3-61.5 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 8 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.6-2.9 3.0=100 HA GLU 114 - H GLU 414 far 2 97 3 - 3.3-88.7 HA GLU 85 - H GLU 114 far 0 73 0 - 5.2-12.2 HA ALA 63 - H GLU 114 far 0 100 0 - 6.2-12.5 HA GLU 85 - H GLU 414 far 0 73 0 - 6.3-84.7 HA ALA 63 - H GLU 414 far 0 100 0 - 9.4-87.0 HD2 PRO 58 - H GLU 414 far 0 99 0 - 9.4-87.7 HD2 PRO 58 - H GLU 114 far 0 99 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 3 out of 14 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.2-3.6 3.6=100 HA2 GLY 110 + H GLU 114 OK 31 71 48 93 2.6-7.6 3.5/563=52, 2.9/539=40, 5.0/572=27, 567/534=18...(16) HD3 PRO 112 + H GLU 114 OK 25 96 28 93 4.8-6.7 4.8/563=37, 3.8/572=34, 3.6/3803=33, 5.6/536=31...(13) HA GLU 113 - H GLU 414 far 2 100 3 - 5.3-90.6 HA2 GLY 110 - H GLU 414 far 2 71 3 - 5.1-89.2 HA ARG 66 - H GLU 114 far 0 99 0 - 6.2-11.7 HA VAL 104 - H GLU 114 far 0 100 0 - 6.2-11.9 HA LEU 62 - H GLU 114 far 0 95 0 - 6.9-10.4 HD3 PRO 112 - H GLU 414 far 0 96 0 - 7.5-86.1 HA LYS 80 - H GLU 114 far 0 100 0 - 7.5-17.4 HA LEU 62 - H GLU 414 far 0 95 0 - 8.9-87.2 HD3 PRO 58 - H GLU 414 far 0 81 0 - 9.6-88.0 HA VAL 104 - H GLU 414 far 0 100 0 - 9.9-86.2 HD3 PRO 58 - H GLU 114 far 0 81 0 - 9.9-12.3 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 2 assignments used, quality = 1.00: HA SER 111 + H GLU 114 OK 100 100 100 100 3.9-6.0 3.0/563=88, 545/536=72, ~555=47, 4.8/3803=47...(17) HA SER 111 - H GLU 414 far 0 100 0 - 7.3-87.9 Violated in 5 structures by 0.06 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.82: HA PRO 109 + H ALA 115 OK 82 100 83 100 2.3-6.5 2.3/1283=89, 3856/3859=58, 553/566=58, 2.3/3704=49...(16) HA PRO 109 - H ALA 415 far 0 100 0 - 6.6-90.3 HB2 SER 79 - H ALA 115 far 0 81 0 - 7.6-17.9 HA LEU 87 - H ALA 115 far 0 60 0 - 8.9-14.9 HB2 SER 79 - H ALA 415 far 0 81 0 - 9.5-83.5 HA SER 79 - H ALA 115 far 0 81 0 - 9.8-18.5 HA LEU 87 - H ALA 415 far 0 60 0 - 9.8-78.5 Violated in 18 structures by 0.61 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.52 A): 1 out of 4 assignments used, quality = 0.79: H LEU 118 + H ALA 117 OK 79 100 100 79 2.0-2.8 1694/1695=38, 4.6=17, 3912/1293=16, 531/7.8=11...(13) H GLU 114 - H ALA 117 far 0 98 0 - 4.7-6.2 H GLU 114 - H ALA 417 far 0 98 0 - 4.9-87.7 H LEU 118 - H ALA 417 far 0 100 0 - 6.2-88.8 Violated in 5 structures by 0.03 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 1 out of 14 assignments used, quality = 0.26: HA GLU 113 + H ALA 117 OK 26 71 40 93 4.3-7.6 3842/1294=51, 975/533=42, 5.4/577=39, 3837/1299=29...(9) HA GLU 113 - H ALA 417 far 4 71 5 - 2.8-87.1 HD3 PRO 58 - H ALA 117 far 2 99 3 - 5.7-8.2 HA VAL 104 - H ALA 417 far 0 68 0 - 6.6-89.2 HA VAL 104 - H ALA 117 far 0 68 0 - 6.7-9.6 HA2 GLY 110 - H ALA 117 far 0 100 0 - 6.9-11.1 HD3 PRO 112 - H ALA 117 far 0 89 0 - 7.4-10.6 HD3 PRO 112 - H ALA 417 far 0 89 0 - 8.2-82.8 QA GLY 128 - H ALA 117 far 0 92 0 - 8.4-21.9 HA2 GLY 110 - H ALA 417 far 0 100 0 - 8.7-85.9 HA GLU 81 - H ALA 117 far 0 97 0 - 9.1-20.3 HA GLU 54 - H ALA 117 far 0 99 0 - 9.4-12.5 HD2 PRO 97 - H ALA 117 far 0 100 0 - 9.4-12.8 HD2 PRO 97 - H ALA 417 far 0 100 0 - 9.4-89.9 Violated in 20 structures by 1.84 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 6 assignments used, quality = 0.99: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.3-3.6 3.6=100 HA ALA 115 + H ALA 117 OK 71 73 98 99 3.3-5.0 2.1/1295=70, 3.6/533=58, 5.0/1294=36, 5.4/577=29...(15) HA ALA 115 - H ALA 417 far 2 73 3 - 2.3-90.2 HA ALA 116 - H ALA 417 far 0 96 0 - 6.5-88.3 HA LEU 89 - H ALA 417 far 0 76 0 - 6.9-82.8 HA LEU 89 - H ALA 117 far 0 76 0 - 8.0-14.0 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.65: HA GLU 114 + H ALA 117 OK 65 73 98 91 3.3-5.1 3874/533=41, 4.9/1295=32, 2.5/1292=26, 5.4/575=26...(10) HD2 PRO 58 - H ALA 117 far 2 83 3 - 4.9-8.0 HA GLU 114 - H ALA 417 far 0 73 0 - 5.5-90.6 HD2 PRO 112 - H ALA 117 far 0 78 0 - 6.2-10.1 HD2 PRO 112 - H ALA 417 far 0 78 0 - 6.9-83.8 HA ALA 63 - H ALA 117 far 0 97 0 - 7.2-13.0 HA ALA 102 - H ALA 117 far 0 81 0 - 9.2-15.5 HA TYR 52 - H ALA 117 far 0 97 0 - 9.3-13.6 Violated in 14 structures by 0.32 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 5 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.7-2.9 3.0=100 HA2 GLY 57 - H ALA 117 far 0 81 0 - 7.1-9.8 HA GLU 60 - H ALA 117 far 0 99 0 - 7.5-11.6 HA ALA 117 - H ALA 417 far 0 96 0 - 9.0-89.0 HA THR 56 - H ALA 117 far 0 73 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.83: H ARG 44 + H ALA 42 OK 83 87 98 98 3.6-4.7 160/3.6=61, 121/4.6=49, 123=39, 6.0/700=35...(11) Violated in 13 structures by 0.27 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.8-2.9 2.9=100 HA2 GLY 39 + H ALA 42 OK 37 97 55 70 3.7-5.5 1504/2.9=31, ~1510=20, ~646=14, 1511/702=11...(9) HA ALA 43 - H ALA 42 far 2 100 3 - 4.5-5.4 HA LEU 68 - H ALA 42 far 0 92 0 - 7.1-13.5 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.91: QE PHE 92 + H VAL 119 OK 91 99 93 100 3.5-10.3 3973/1312=86, 131=67, 162/1660=64, 3977/3979=64...(14) QE PHE 92 - H VAL 419 far 5 99 5 - 4.0-63.9 Violated in 8 structures by 0.37 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 2 out of 9 assignments used, quality = 0.97: HA ALA 115 + H VAL 119 OK 83 99 95 88 2.2-5.1 3942/5.0=31, 586/531=30, 5.0/1660=29, 3937/5.0=22...(10) HA ALA 116 + H VAL 119 OK 83 87 100 96 3.5-4.6 2.1/1660=61, 3960/3967=33, 586/531=25, 624/599=25...(14) QA GLY 106 - H VAL 419 far 2 98 3 - 5.0-70.2 HA ALA 115 - H VAL 419 far 0 99 0 - 6.4-88.5 QA GLY 106 - H VAL 119 far 0 98 0 - 6.8-11.3 HA GLN 59 - H VAL 119 far 0 95 0 - 6.8-9.2 QA GLY 127 - H VAL 119 far 0 71 0 - 7.1-17.4 HA LEU 89 - H VAL 119 far 0 99 0 - 8.5-15.2 HA LEU 89 - H VAL 419 far 0 99 0 - 9.1-81.1 Violated in 2 structures by 0.01 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100 HA ARG 103 - H VAL 419 far 0 71 0 - 6.7-91.0 HA2 GLY 57 - H VAL 119 far 0 100 0 - 7.5-10.1 HA LEU 86 - H VAL 419 far 0 89 0 - 8.2-76.5 HA ARG 103 - H VAL 119 far 0 71 0 - 8.5-10.7 HA LEU 86 - H VAL 119 far 0 89 0 - 9.3-18.8 HA LEU 118 - H VAL 419 far 0 92 0 - 9.7-86.5 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 2 out of 16 assignments used, quality = 0.99: HA ALA 115 + H LEU 118 OK 96 99 100 97 2.6-3.7 3942/3921=52, 584/531=30, 3895=28, 2.1/1689=27...(15) HA ALA 116 + H LEU 118 OK 82 87 98 96 3.5-5.0 3.6/574=66, 4.9/1694=36, 584/531=30, 3895=26...(13) HA ALA 115 - H LEU 418 far 2 99 3 - 4.8-88.1 HA GLN 59 - H LEU 118 far 0 95 0 - 5.3-9.3 QA GLY 106 - H ARG 423 far 0 43 0 - 5.9-66.0 QA GLY 127 - H ARG 123 far 0 27 0 - 6.1-12.0 QA GLY 127 - H LEU 118 far 0 71 0 - 6.1-18.5 QA GLY 106 - H LEU 418 far 0 98 0 - 6.2-69.7 QA GLY 106 - H LEU 118 far 0 98 0 - 6.9-11.8 HA ALA 116 - H ARG 123 far 0 35 0 - 8.3-11.2 HA ALA 115 - H ARG 123 far 0 45 0 - 8.4-11.3 HA LEU 89 - H LEU 118 far 0 99 0 - 8.5-13.7 HA LEU 89 - H LEU 418 far 0 99 0 - 8.6-80.8 QA GLY 106 - H ARG 123 far 0 43 0 - 8.7-14.3 HA ALA 116 - H LEU 418 far 0 87 0 - 9.2-86.2 HA GLN 82 - H LEU 118 far 0 97 0 - 9.9-20.7 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.5 3.5=100 HA3 GLY 57 - H GLY 127 far 0 83 0 - 8.0-23.3 HA PRO 109 - H GLY 127 far 0 85 0 - 9.9-25.8 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 7 100 8 - 3.5-13.5 QA GLY 106 - H GLY 127 far 0 65 0 - 8.2-22.1 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 = 0.98: H ARG 124 + H GLU 125 OK 98 99 100 99 1.8-4.1 3.0/605=72, 590=68, 4.0/1336=41, 1339/4.3=40...(10) Violated in 4 structures by 0.02 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.8-4.1 589=99, 605/3.0=85, 1336/4.0=53, 4.3/1339=53...(11) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.95: H ARG 123 + H ARG 124 OK 95 96 100 100 2.4-3.7 609=95, 3.0/608=35, 5.1/3079=30, 1300/4.0=26...(16) H LEU 118 - H ARG 124 far 0 89 0 - 9.0-11.4 Violated in 10 structures by 0.03 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 99 2.3-2.6 617=82, 1319/1326=34, 597/594=29, 3.6/614=29...(15) H VAL 104 - H LEU 122 far 0 100 0 - 6.5-12.1 H VAL 104 - H LEU 422 far 0 100 0 - 7.5-84.8 H ALA 115 - H LEU 122 far 0 73 0 - 9.1-11.9 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 = 0.94: H ARG 123 + H LEU 122 OK 94 96 100 98 2.1-2.4 603=75, 3985/2.9=34, 3989/1324=29, 4.6/1326=27...(15) H LEU 118 - H LEU 122 far 0 89 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.7-4.3 597/592=82, 3.6/616=69, 3.0/614=67, 3614/2.5=61...(10) Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.2-2.8 597=100, 1494/1493=45, 1496/1495=43, 594/592=36...(17) 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 5 assignments used, quality = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 99 2.2-2.8 596=79, 1493/1494=39, 1495/1496=36, 592/594=30...(13) H VAL 104 - H ASP 420 far 0 100 0 - 6.3-88.3 H ALA 115 - H ASP 120 far 0 73 0 - 7.2-9.4 H VAL 104 - H ASP 120 far 0 100 0 - 7.3-9.9 H ALA 115 - H ASP 420 far 0 73 0 - 8.1-85.8 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 2 assignments used, quality = 0.99: H VAL 119 + H ASP 120 OK 99 100 100 99 2.8-3.1 532=91, 3969/807=39, 3979/806=35, 3967/3968=35...(16) H VAL 119 - H ASP 420 far 0 100 0 - 9.6-88.7 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 7 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.3-3.5 3.6=100 HD3 PRO 58 - H ALA 55 far 4 76 5 - 4.2-8.5 HD2 PRO 97 - H ALA 55 far 2 83 3 - 5.4-20.6 QA GLY 128 - H ALA 55 far 0 100 0 - 6.0-26.8 HD2 PRO 97 - H ALA 355 far 0 83 0 - 7.8-92.5 HD3 PRO 98 - H ALA 55 far 0 100 0 - 8.6-20.2 HD2 PRO 126 - H ALA 55 far 0 90 0 - 8.8-23.8 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 3 assignments used, quality = 0.00: HA PRO 97 + H ALA 55 far 0 68 0 - 7.2-19.6 HA HIS 51 + H ALA 55 far 0 92 0 - 7.8-10.1 HA PRO 97 + H ALA 355 far 0 68 0 - 9.6-93.5 Violated in 20 structures by 4.51 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.1-2.4 593=96, 2.9/3985=48, 1326/4.6=33, 1327/4.6=32...(15) HE21 GLN 59 - H LEU 118 far 0 22 0 - 4.9-9.9 H LEU 122 - H LEU 118 far 0 46 0 - 5.6-7.0 HE21 GLN 59 - H ARG 123 far 0 60 0 - 6.8-13.8 HE21 GLN 101 - H ARG 123 far 0 68 0 - 7.7-17.0 HE21 GLN 101 - H ARG 423 far 0 68 0 - 9.6-81.5 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.91: HA ARG 124 + H GLU 125 OK 91 97 100 94 2.1-3.5 3.6=67, 3.0/589=38, 3.0/1336=33, 573/4.3=28...(8) Violated in 4 structures by 0.04 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 1 out of 5 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.3-4.8 4.8=96, 4083/3.0=75, ~4082=66, 4.8/1334=60...(12) HD3 PRO 58 - H GLU 125 far 0 93 0 - 7.2-15.9 HA GLU 54 - H GLU 125 far 0 57 0 - 8.8-17.6 HD2 PRO 97 - H GLU 125 far 0 89 0 - 8.9-23.5 HA VAL 104 - H GLU 125 far 0 100 0 - 9.0-16.1 Violated in 8 structures by 0.01 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 4 assignments used, quality = 0.97: HA ARG 123 + H ARG 124 OK 91 93 100 97 2.3-3.5 3.6=81, 3.0/609=48, 4034/5.3=22, 1232/5.3=22...(12) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 3.0=100 HA GLN 107 - H ARG 124 far 0 95 0 - 9.4-18.9 HA ARG 108 - H ARG 124 far 0 71 0 - 9.9-21.3 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.99: H ARG 124 + H ARG 123 OK 99 99 100 99 2.4-3.7 591=90, 608/3.0=34, 3079/5.1=29, 4.0/1300=27...(16) H ARG 108 - H LEU 118 far 0 43 0 - 5.6-12.2 H ARG 108 - H LEU 418 far 0 43 0 - 8.2-90.7 H ARG 124 - H LEU 118 far 0 45 0 - 9.0-11.4 H ARG 108 - H ARG 123 far 0 98 0 - 9.4-18.1 H ARG 108 - H ARG 423 far 0 98 0 - 9.7-86.3 Violated in 13 structures by 0.07 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.97: HA ASP 120 + H ARG 123 OK 97 99 100 98 3.0-3.9 4031/3.4=56, 614/593=54, 4027/612=48, 4032/4043=44...(10) HA GLU 125 - H ARG 123 far 2 85 3 - 5.6-9.0 HA ASP 120 - H LEU 118 far 0 45 0 - 6.9-7.4 HA GLU 125 - H LEU 118 far 0 34 0 - 8.5-16.2 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 13 assignments used, quality = 1.00: HA LEU 122 + H ARG 123 OK 95 100 100 95 3.2-3.6 3985=58, 2.9/593=44, 3.0/1884=25, 3.0/1881=24...(14) HA ARG 123 + H ARG 123 OK 92 92 100 100 2.4-2.9 3.0=100 HA GLN 107 - H LEU 118 far 1 37 3 - 3.6-11.9 HA ARG 108 - H LEU 118 far 0 46 0 - 4.6-12.4 HB2 SER 111 - H LEU 118 far 0 46 0 - 5.9-11.4 HA LEU 122 - H LEU 118 far 0 46 0 - 7.2-9.2 HA ARG 108 - H ARG 123 far 0 100 0 - 7.5-19.0 HA GLN 107 - H LEU 418 far 0 37 0 - 7.8-90.9 HB2 SER 111 - H LEU 418 far 0 46 0 - 7.9-84.6 HA ARG 108 - H LEU 418 far 0 46 0 - 8.6-88.3 HA GLN 107 - H ARG 123 far 0 90 0 - 9.0-17.1 HA ARG 123 - H LEU 118 far 0 38 0 - 9.5-11.7 HB2 SER 111 - H ARG 123 far 0 100 0 - 10.0-18.8 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 2.5-4.1 2.5/3565=79, 2.5/3563=76, 1235/3.0=75, 4041=71...(20) QD ARG 123 - H LEU 118 far 0 45 0 - 7.3-9.6 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 7 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.9-2.9 2.9=100 HA ARG 123 - H LEU 122 far 2 99 3 - 4.5-5.0 HA ARG 108 - H LEU 122 far 0 100 0 - 7.1-16.8 HA GLN 107 - H LEU 122 far 0 98 0 - 7.8-15.3 HA ARG 108 - H LEU 422 far 0 100 0 - 9.0-84.5 HA GLN 107 - H LEU 422 far 0 98 0 - 9.2-88.2 HB2 SER 111 - H LEU 122 far 0 98 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H LEU 122 OK 100 100 100 100 3.3-4.0 3.6/592=74, 3.0/594=61, 610/593=61, 3.0/1323=55...(17) HA GLU 125 - H LEU 122 far 3 68 5 - 5.0-10.2 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 8 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.8-2.9 2.5=100 QA GLY 106 - H LEU 422 far 2 95 3 - 4.3-66.4 QA GLY 127 - H LEU 122 far 0 100 0 - 4.9-13.3 HA ALA 115 - H LEU 122 far 0 63 0 - 6.5-9.3 HA GLN 105 - H LEU 122 far 0 98 0 - 7.8-14.2 QA GLY 106 - H LEU 122 far 0 95 0 - 8.4-13.1 HA GLN 105 - H LEU 422 far 0 98 0 - 8.8-82.9 HA PRO 112 - H LEU 122 far 0 92 0 - 9.5-17.4 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + H LEU 122 OK 99 100 100 100 3.1-4.3 4006/3995=55, 4002/1324=50, 3963=49, 621/592=41...(14) Violated in 16 structures by 0.16 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 2.3-2.6 592=100, 1326/1319=39, 594/597=34, 614/3.6=33...(15) HE21 GLN 59 - H GLY 121 far 3 60 5 - 4.7-10.4 HE21 GLN 101 - H GLY 421 far 0 68 0 - 7.8-82.4 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 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.96: HA LEU 118 + H GLY 121 OK 96 99 100 98 2.9-3.5 1857=65, 4.5/1320=30, 5.3/621=26, 3.0/3909=25...(13) HA2 GLY 57 - H GLY 121 far 0 99 0 - 7.9-11.0 HA ARG 103 - H GLY 421 far 0 87 0 - 7.9-88.2 HA ARG 103 - H GLY 121 far 0 87 0 - 9.8-12.3 HA LEU 86 - H GLY 421 far 0 97 0 - 9.8-73.3 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 10 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 - 4.8-14.8 QA GLY 106 - H GLY 421 far 0 100 0 - 4.9-67.4 HA ALA 115 - H GLY 121 far 0 83 0 - 6.0-7.9 HA GLN 105 - H GLY 121 far 0 89 0 - 6.0-14.9 QA GLY 106 - H GLY 121 far 0 100 0 - 6.9-13.9 HA GLN 59 - H GLY 121 far 0 100 0 - 7.5-11.5 HA PRO 112 - H GLY 121 far 0 76 0 - 8.4-15.2 HA GLN 105 - H GLY 421 far 0 89 0 - 8.7-84.1 HA ALA 115 - H GLY 421 far 0 83 0 - 9.4-85.4 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 3.6-4.4 3.6/597=76, 616/592=74, 3.2/1321=53, 3.0/1317=52...(20) Violated in 0 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 119 - H ASP 420 far 0 100 0 - 9.2-88.6 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.81: HA ALA 116 + H ASP 120 OK 81 100 88 93 3.8-6.2 3960/3968=53, 1759/806=40, 5.4/625=35, 3959/807=32...(10) HA ALA 115 - H ASP 120 far 7 89 8 - 5.0-7.7 HA ALA 115 - H ASP 420 far 0 89 0 - 7.2-87.7 Violated in 16 structures by 0.55 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.73: HA ALA 117 + H ASP 120 OK 73 87 100 84 3.4-4.2 3899/4.0=35, 3905=33, 1492/1496=29, 5.4/624=24...(7) HA3 GLY 110 - H ASP 120 far 0 81 0 - 7.7-14.1 HA THR 56 - H ASP 120 far 0 99 0 - 8.5-13.2 HA ALA 55 - H ASP 120 far 0 83 0 - 9.2-13.5 HA ALA 117 - H ASP 420 far 0 87 0 - 9.4-89.6 Violated in 20 structures by 0.40 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + H VAL 119 OK 99 100 100 99 5.4-5.6 3.0/599=89, 1761/3979=59, 5.6/1312=49, 6.1/3967=41...(6) HA GLU 125 - H VAL 119 far 0 68 0 - 8.4-14.9 Violated in 20 structures by 0.81 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 2 out of 10 assignments used, quality = 0.75: HZ PHE 92 + H VAL 119 OK 65 71 93 100 2.4-12.0 2.2/582=68, 174/3969=59, 181/3979=48, 176/1660=43...(15) HE22 GLN 59 + H VAL 119 OK 29 100 33 90 4.5-9.0 856/1660=66, 855/6.1=34, 868/6.8=20, 8260/2171=17...(9) HE22 GLN 107 - H VAL 119 far 16 89 18 - 4.5-9.6 QD PHE 92 - H VAL 119 far 7 100 8 - 5.6-10.5 HZ PHE 92 - H VAL 419 far 4 71 5 - 2.8-84.9 QD PHE 92 - H VAL 419 far 2 100 3 - 6.0-62.2 H LEU 96 - H VAL 119 far 0 87 0 - 8.3-14.0 HE22 GLN 107 - H VAL 419 far 0 89 0 - 8.8-88.5 H LEU 96 - H VAL 419 far 0 87 0 - 9.0-82.9 HE22 GLN 59 - H VAL 419 far 0 100 0 - 9.1-88.3 Violated in 4 structures by 0.15 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 2 out of 4 assignments used, quality = 0.92: HZ PHE 92 + H ASP 120 OK 89 100 90 100 4.4-12.7 174/807=84, 181/806=81, 117/624=52, 169/3968=43...(9) HE22 GLN 59 + H ASP 120 OK 28 65 65 65 3.2-9.0 868/625=22, 3892/624=22, 3966/3968=15, 855/8.9=14...(7) HZ PHE 92 - H ASP 420 far 5 100 5 - 5.5-84.1 HE22 GLN 107 - H ASP 120 far 2 95 3 - 3.3-11.8 Violated in 4 structures by 0.13 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 2 out of 8 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.1-3.6 565=100, 2.9/1691=52, 1285/2.9=46, 3.6/3874=41...(22) H ARG 70 + H LEU 68 OK 41 65 80 78 3.2-5.3 196/3.6=33, 194/4.6=28, 195/4.6=16, 2544/6.6=13...(10) H ALA 115 - H ALA 416 far 2 100 3 - 3.3-90.6 H GLY 121 - H ALA 116 far 0 90 0 - 7.3-8.5 H VAL 104 - H ALA 416 far 0 90 0 - 7.8-86.6 H VAL 104 - H ALA 116 far 0 90 0 - 8.8-11.4 H GLU 41 - H LEU 68 far 0 64 0 - 8.9-14.3 H ARG 70 - H ALA 116 far 0 96 0 - 9.1-16.0 Violated in 1 structures by 0.03 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 9 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.6-3.3 533=100, 1294/2.9=55, 1695/1693=47, 1295/1691=40...(21) H ALA 117 - H ALA 416 far 2 100 3 - 4.6-88.2 H GLU 90 - H LEU 68 far 0 56 0 - 5.9-16.0 H GLU 90 - H ALA 116 far 0 87 0 - 7.5-12.7 H ALA 61 - H ALA 116 far 0 73 0 - 7.7-9.9 H GLU 90 - H ALA 416 far 0 87 0 - 8.2-81.9 H GLY 94 - H ALA 116 far 0 97 0 - 9.2-12.7 H GLY 94 - H ALA 416 far 0 97 0 - 9.3-83.4 H GLU 90 - H LEU 368 far 0 56 0 - 9.5-88.8 Violated in 1 structures by 0.01 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.95: H GLU 113 + H ALA 116 OK 95 100 95 100 3.3-7.2 544=76, 543/565=72, 1271/2.9=71, 3875/3874=61...(16) H GLY 110 - H ALA 116 poor 20 99 20 - 5.3-8.5 H GLU 113 - H ALA 416 far 5 100 5 - 4.4-88.1 H GLU 113 - H LEU 68 far 0 71 0 - 7.2-14.3 H GLY 110 - H ALA 416 far 0 99 0 - 7.7-90.4 Violated in 2 structures by 0.12 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 47 - HE22 GLN 405 far 0 90 0 - 8.9-61.5 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 4 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 5 93 5 - 2.1-10.2 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 6.2-13.7 HE22 GLN 71 - HE21 GLN 105 far 0 71 0 - 9.6-29.9 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 3 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.4-2.8 494=97, 3577/728=38, 495/486=32, 1219/3.2=31...(17) H GLY 39 - H GLU 41 poor 19 85 23 - 3.5-5.7 H CYS 69 - H GLU 41 far 0 80 0 - 9.6-14.4 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 2 assignments used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.9 3.0=100 HA GLU 67 - H GLY 39 far 0 97 0 - 9.3-18.4 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 4 assignments used, quality = 0.99: HA2 GLY 39 + H GLY 39 OK 99 99 100 100 2.4-3.0 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 5.1-8.9 HA ALA 43 - H GLY 39 far 0 78 0 - 6.6-10.0 HA LEU 68 - H GLY 39 far 0 100 0 - 8.3-15.9 Violated in 0 structures by 0.00 A. Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.75: QD PRO 38 + H GLY 39 OK 75 81 100 93 2.6-3.8 5.0=38, 2.0/645=37, 4.4/642=27, 1476/643=26...(13) Violated in 2 structures by 0.02 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + H GLY 39 OK 100 100 100 100 2.1-4.6 1501/3.0=65, 1506/3.0=64, 1559=55, 1.8/1561=53...(19) Violated in 15 structures by 0.29 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.86: HB2 ASP 37 + H GLY 39 OK 86 87 100 99 2.1-5.0 1.8/643=77, 4.4/640=68, 1550/641=46, 1552/1561=39...(7) HB3 TRP 72 - H GLY 39 far 5 97 5 - 3.4-16.6 HD3 ARG 78 - H GLY 39 far 0 100 0 - 8.7-25.8 Violated in 2 structures by 0.02 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.99: HB3 ASP 37 + H GLY 39 OK 99 100 100 99 2.7-4.9 1.8/642=84, 1476/640=73, 7.0=38, 1483/4.8=31 HB3 PHE 50 - H GLY 39 far 0 63 0 - 8.9-19.5 Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.4-4.7 3.9=100 HG2 PRO 40 + H GLY 39 OK 22 99 23 100 3.8-6.6 2.3/641=79, 2.3/1561=61, ~1556=44, ~1557=42...(20) HG3 GLU 76 - H GLY 39 far 0 98 0 - 8.4-25.7 HG3 GLU 67 - H GLY 39 far 0 81 0 - 9.7-20.6 Violated in 7 structures by 0.03 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: QG PRO 38 + H GLY 39 OK 99 99 100 100 1.7-4.2 2.0/640=77, 3/3.6=60, 4.8=52, 1526/646=36...(14) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 1.9-4.3 3.9=91, 2.9/640=63, 2.2/2529=29, 1503/3.0=21...(12) HB2 GLU 41 - H GLY 39 poor 12 100 23 52 4.8-8.2 5.7/646=23, 736/7.7=13, 8.2/641=10, 8.2/1561=10...(6) HG LEU 68 - H GLY 39 far 0 96 0 - 9.2-15.9 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 2 assignments used, quality = 0.88: QB ALA 42 + H GLY 39 OK 88 99 90 99 3.1-6.8 1504/3.0=69, 1510/3.0=65, 1517/3.9=58, 1526/4.8=54...(9) Violated in 11 structures by 0.35 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.85: HD1 TRP 72 + H ARG 44 OK 85 100 85 100 2.8-8.6 54=87, 223/3.6=82, 52/128=56, 221/2177=48...(12) HZ PHE 47 - H ARG 44 far 2 100 3 - 4.7-11.2 H LEU 86 - H ARG 44 far 0 95 0 - 7.7-15.8 Violated in 8 structures by 0.56 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.47: HD1 TRP 72 + HE ARG 44 OK 47 97 50 96 3.7-10.1 1832/2.9=53, 52/650=46, ~1836=39, ~253=28...(8) HZ PHE 47 - HE ARG 44 far 15 99 15 - 4.4-13.9 H LEU 86 - HE ARG 44 far 10 100 10 - 5.4-12.6 Violated in 16 structures by 1.50 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.57: HA GLU 41 + HE ARG 44 OK 57 100 68 84 1.9-9.8 52/648=52, 6.4/653=35, 128/7.4=29, 130/7.8=27 HB2 SER 79 - HE ARG 44 far 0 89 0 - 9.5-18.7 HA SER 79 - HE ARG 44 far 0 89 0 - 9.5-19.3 Violated in 9 structures by 0.97 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 ARG 70 - HE ARG 44 far 4 85 5 - 4.2-16.9 QD ARG 74 - HE ARG 44 far 2 96 3 - 3.9-15.0 HD3 PRO 75 - HE ARG 44 far 0 100 0 - 6.3-15.1 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 4 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.9 2.9=100 HB2 CYS 69 - HE ARG 44 far 9 71 13 - 3.6-12.4 HB3 ASP 37 - HE ARG 44 far 5 94 5 - 2.5-19.5 HB3 PHE 50 - HE ARG 44 far 0 96 0 - 9.4-14.0 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 8 assignments used, quality = 0.00: HG2 PRO 40 - HE ARG 44 poor 17 65 48 54 2.5-11.3 6.4/650=41, 2177/7.4=22 HB2 MET 83 - HE ARG 44 far 8 83 10 - 6.1-15.0 HG3 GLU 85 - HE ARG 44 far 4 85 5 - 6.2-16.4 HB2 LEU 89 - HE ARG 44 far 0 68 0 - 7.3-17.5 HB2 PRO 38 - HE ARG 44 far 0 65 0 - 8.0-16.4 HG3 GLU 81 - HE ARG 44 far 0 83 0 - 8.4-19.0 HG3 GLU 67 - HE ARG 44 far 0 93 0 - 9.1-17.3 HB2 LEU 89 - HE ARG 344 far 0 68 0 - 9.2-77.1 Violated in 13 structures by 1.02 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 7 assignments used, quality = 0.00: ?HB3 LEU 73 + HE ARG 44 far 8 55 15 - 4.6-11.8 HG3 ARG 70 + HE ARG 44 far 2 71 3 - 4.7-17.5 QG ARG 108 + HE ARG 344 far 2 71 3 - 5.1-57.1 QB ALA 63 + HE ARG 344 far 0 100 0 - 8.3-47.0 QG ARG 108 + HE ARG 44 far 0 71 0 - 8.6-21.3 HB3 ARG 78 + HE ARG 44 far 0 71 0 - 9.4-18.4 HB2 LEU 96 + HE ARG 44 far 0 98 0 - 9.7-22.8 Violated in 18 structures by 3.03 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 2.1-4.0 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: ?HB3 LEU 73 + HE ARG 44 far 8 46 18 - 4.6-11.8 Violated in 18 structures by 3.35 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.2-4.0 4.0=100 ?HB3 LEU 73 - HE ARG 44 far 15 86 18 - 4.6-11.8 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 7.1-12.7 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 47 + H ARG 46 OK 100 100 100 100 4.8-5.3 3.0/397=90, 5.3/664=62, 3.0/662=62, 2487/668=56...(20) Violated in 20 structures by 0.23 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.7-2.9 2.9=100 HA GLN 71 - H ARG 46 far 0 76 0 - 6.4-12.9 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.4-3.6 3.6=100 HA2 GLY 94 - H ARG 46 far 0 97 0 - 8.9-25.9 HA2 GLY 94 - H ARG 346 far 0 97 0 - 9.9-79.1 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 2.1-3.7 2.2/664=90, 2.1/1961=63, 1962=55, 53/2.9=52...(17) HB2 PHE 47 + H ARG 46 OK 35 81 45 97 4.2-6.3 4.1/397=50, 1.8/662=48, 3.0/658=40, 6.1/664=25...(16) HD2 ARG 70 - H ARG 46 far 0 73 0 - 6.8-16.3 HB2 PHE 50 - H ARG 46 far 0 99 0 - 6.9-10.6 HA LEU 73 - H ARG 46 far 0 89 0 - 9.4-14.5 Violated in 1 structures by 0.01 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 47 + H ARG 46 OK 88 89 100 100 4.0-5.6 675/397=73, 3.0/658=58, 2508/668=48, 6.1/664=41...(16) HB2 CYS 49 - H ARG 46 poor 14 60 35 67 4.7-11.0 ~2003=43, 2002/2.9=34, 6.1/665=8, 6.5/666=2 Violated in 11 structures by 0.20 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 3.7-4.9 3.6/126=78, 3.0/127=71, 1847=63, 1846/397=51...(20) HB3 TRP 72 - H ARG 46 far 7 65 10 - 5.3-10.4 QB PRO 40 - H ARG 46 far 3 100 3 - 5.4-8.3 Violated in 2 structures by 0.04 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 96 2.1-2.5 3.4=57, 2.1/1961=31, 2.2/661=26, 4.0/397=25...(17) HB2 LEU 65 - H ARG 46 far 0 60 0 - 7.6-13.1 Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.42 A): 2 out of 9 assignments used, quality = 0.97: HB2 LEU 45 + H ARG 46 OK 96 97 100 99 2.6-4.0 1.8/667=64, 1872=50, 685/126=42, 3.1/671=37...(17) QB ARG 48 + H ARG 46 OK 26 89 43 70 4.3-6.7 5.3/658=19, 6.1/397=17, 6.2/662=13, 7.0/664=12...(13) HG2 ARG 70 - H ARG 46 far 2 81 3 - 4.4-15.3 HB2 LEU 86 - H ARG 46 far 0 100 0 - 7.9-17.7 QD LYS 80 - H ARG 46 far 0 73 0 - 8.7-19.3 QB LEU 84 - H ARG 46 far 0 97 0 - 9.1-16.3 QE MET 83 - H ARG 46 far 0 99 0 - 9.6-16.4 QB LEU 84 - H ARG 346 far 0 97 0 - 9.9-63.2 Violated in 9 structures by 0.08 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 3 out of 8 assignments used, quality = 0.97: QG ARG 46 + H ARG 46 OK 84 85 100 99 2.1-4.0 2.1/664=77, 4.2=47, 2.1/661=38, 4.3/397=32...(15) QB ALA 43 + H ARG 46 OK 74 85 93 94 3.7-4.8 1627/3.4=33, 3.6/127=31, 2.1/1576=26, 1633/668=23...(16) HG LEU 45 + H ARG 46 OK 35 95 38 98 1.9-5.4 3.0/667=45, 2.1/671=41, 2.1/669=41, 3.0/665=39...(15) QG ARG 48 - H ARG 46 poor 14 97 23 64 3.7-7.7 2.1/665=13, 6.2/658=13, 748/3.6=12, 8.1/664=11...(12) QB ALA 95 - H ARG 46 far 0 90 0 - 9.3-21.7 HG2 LYS 80 - H ARG 46 far 0 99 0 - 9.5-22.4 QB ALA 95 - H ARG 346 far 0 90 0 - 9.6-49.2 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.86: HB3 LEU 45 + H ARG 46 OK 86 87 100 99 2.5-4.1 1.8/665=64, 4.6=51, 4.0/126=46, 3.1/671=44...(17) Violated in 8 structures by 0.13 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.66: QD2 LEU 68 + H ARG 46 OK 66 95 70 99 3.7-7.2 2505/3.4=74, 2532=64, 2533/397=43, 2487/658=37...(11) HG LEU 65 - H ARG 46 far 0 78 0 - 9.4-13.2 Violated in 18 structures by 1.03 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 3.3-4.9 1952=94, 2.1/671=74, 3.1/667=72, 761/3.6=65...(19) HG LEU 73 - H ARG 46 far 0 65 0 - 8.8-13.4 QD1 LEU 89 - H ARG 46 far 0 100 0 - 9.4-17.8 Violated in 11 structures by 0.12 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 7 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 1.7-4.6 2.1/669=73, 3.1/667=72, 690/126=64, 5.1=63...(20) QD1 LEU 87 - H ARG 46 far 0 89 0 - 6.2-14.8 QD2 LEU 89 - H ARG 46 far 0 85 0 - 6.9-17.0 QD1 LEU 65 - H ARG 46 far 0 100 0 - 8.0-10.6 QD1 LEU 84 - H ARG 46 far 0 89 0 - 8.7-14.2 QD1 LEU 87 - H ARG 346 far 0 89 0 - 9.0-55.1 Violated in 6 structures by 0.07 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 3.3-3.6 3.6=100 HA GLN 71 - H PHE 47 far 2 76 3 - 5.4-12.1 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 5 assignments used, quality = 0.96: HA LEU 45 + H PHE 47 OK 96 97 100 100 3.1-5.0 3.6/397=87, 1958/132=66, 5.2/677=60, 5.3/676=51...(14) HA ARG 66 - H PHE 47 far 0 68 0 - 7.6-10.7 HA2 GLY 94 - H PHE 47 far 0 89 0 - 8.9-23.6 HA2 GLY 94 - H PHE 347 far 0 89 0 - 9.0-80.8 HA LEU 84 - H PHE 47 far 0 97 0 - 9.1-15.8 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 3 assignments used, quality = 0.94: HB2 PHE 47 + H PHE 47 OK 94 95 100 99 2.1-3.6 4.1=72, 1.8/675=71, 2.4/131=50, 4.1/132=39...(14) HB2 PHE 50 - H PHE 47 far 5 65 8 - 4.8-8.1 HD2 ARG 108 - H PHE 347 far 0 92 0 - 9.5-83.6 Violated in 0 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-3.4 4.1=76, 1.8/674=75, 2.4/131=52, 4.1/132=41...(15) HB2 CYS 49 - H PHE 47 poor 15 60 25 - 4.7-9.0 HD3 ARG 66 - H PHE 47 far 0 93 0 - 9.6-13.5 HB3 PHE 92 - H PHE 47 far 0 100 0 - 9.7-19.8 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 = 0.73: HA ARG 44 + H PHE 47 OK 73 76 100 97 3.1-4.5 745/132=48, 1846=42, 663/397=34, 1809/4.1=32...(14) HB3 TRP 72 - H PHE 47 far 10 99 10 - 4.7-10.6 QB PRO 40 - H PHE 47 far 2 83 3 - 5.8-8.9 HG2 GLN 64 - H PHE 47 far 0 57 0 - 9.5-14.0 Violated in 1 structures by 0.07 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.92: QB ARG 46 + H PHE 47 OK 92 93 100 99 2.4-3.2 4.0=72, 3.4/397=53, 2505/2533=33, 5.2/673=21...(14) HB2 LEU 65 - H PHE 47 far 0 99 0 - 5.3-10.9 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.11 A): 4 out of 7 assignments used, quality = 0.98: QB ALA 43 + H PHE 47 OK 87 96 98 94 3.0-5.0 1627/677=54, 1653/397=40, 4.8/676=37, 1633/2533=36...(8) QG ARG 46 + H PHE 47 OK 68 68 100 100 2.0-4.6 4.3=85, 2.1/677=83, 4.2/397=53, 6.7/131=22...(12) QG ARG 48 + H PHE 47 OK 44 100 48 92 3.4-6.4 747/132=57, 1987/131=33, 6.9/674=21, 6.9/675=21...(11) HG LEU 45 + H PHE 47 OK 23 99 30 77 4.4-7.3 758/673=36, 5.7/397=34, 6.5/677=24, 1949/7.4=17 QB ALA 95 - H PHE 47 far 0 98 0 - 8.3-20.5 QB ALA 95 - H PHE 347 far 0 98 0 - 8.3-50.4 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 87 - H PHE 47 lone 3 97 25 11 3.9-11.3 3090/6.5=11 QD2 LEU 87 - H PHE 347 far 0 97 0 - 9.4-56.3 Violated in 19 structures by 2.16 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 5 assignments used, quality = 0.99: HA ALA 43 + H LEU 45 OK 96 100 98 98 3.3-4.9 3.6/124=54, 1578=40, 1875/685=39, 1868/1870=37...(13) HA ALA 42 + H LEU 45 OK 86 90 98 98 3.2-4.5 1948/688=53, 1583/685=50, 1578=36, 5.4/130=28...(13) HA2 GLY 39 - H LEU 45 far 0 85 0 - 5.6-10.4 HA LEU 68 - H LEU 45 far 0 73 0 - 5.9-9.9 HA GLU 90 - H LEU 45 far 0 99 0 - 8.5-20.5 Violated in 4 structures by 0.13 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.7-2.9 3.0=100 HA2 GLY 94 - H LEU 45 far 0 100 0 - 7.6-26.5 HA3 GLY 94 - H LEU 45 far 0 65 0 - 9.0-26.6 HA LYS 80 - H LEU 45 far 0 60 0 - 9.1-18.0 HA LEU 84 - H LEU 45 far 0 100 0 - 9.5-15.5 HA2 GLY 94 - H LEU 345 far 0 100 0 - 9.7-77.7 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.90: QD ARG 46 + H LEU 45 OK 90 90 100 100 3.6-5.5 2.2/684=92, 1962/125=60, 53/5.8=41, 7.7/688=27...(18) HD2 ARG 70 - H LEU 45 far 2 97 3 - 4.8-16.2 HA LEU 73 - H LEU 45 far 0 100 0 - 8.6-13.0 HB2 PHE 50 - H LEU 45 far 0 81 0 - 8.7-11.7 Violated in 11 structures by 0.12 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 3.4-3.6 3.6=100 QB PRO 40 - H LEU 45 poor 15 100 20 75 4.3-7.7 5.1/130=37, 1812/4.6=13, 703/124=11, 1807/4.6=11...(10) HB3 TRP 72 - H LEU 45 poor 13 65 20 - 5.0-9.1 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.98: QB ARG 46 + H LEU 45 OK 98 99 100 99 3.9-4.7 664/126=74, 2.2/682=50, 5.9/1870=29, 5.9/685=27...(16) HB2 LEU 65 - H LEU 45 far 0 60 0 - 8.8-13.5 HB2 ARG 74 - H LEU 45 far 0 100 0 - 8.9-17.0 HB2 LEU 93 - H LEU 45 far 0 95 0 - 9.8-23.2 Violated in 17 structures by 0.23 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 9 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 100 2.0-2.8 4.0=55, 1.8/1870=55, 3.0/1949=45, 3.1/688=43...(21) QB ARG 48 - H LEU 45 poor 13 89 30 49 4.1-8.0 ~1958=14, 7.0/684=11, 747/3.0=10, 665/126=9...(8) HG2 ARG 70 - H LEU 45 far 2 81 3 - 3.3-15.3 HB2 LEU 86 - H LEU 45 far 0 100 0 - 6.4-17.0 QD LYS 80 - H LEU 45 far 0 73 0 - 6.6-18.0 QE MET 83 - H LEU 45 far 0 99 0 - 7.4-14.8 QB LEU 84 - H LEU 45 far 0 97 0 - 8.9-14.7 QB LEU 84 - H LEU 345 far 0 97 0 - 9.6-61.2 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 3 out of 7 assignments used, quality = 0.98: HG LEU 45 + H LEU 45 OK 92 95 98 100 1.9-4.4 1949=62, 2.1/688=51, 2.1/690=49, 3.0/685=43...(15) QB ALA 43 + H LEU 45 OK 70 85 93 90 4.0-4.8 3.6/124=37, 2.1/680=25, 1653/125=20, 1627/684=14...(18) QG ARG 46 + H LEU 45 OK 30 85 40 87 3.8-5.9 2.1/684=44, 4.2/126=32, 2.1/682=27, 3.3/2215=12...(11) QG ARG 48 - H LEU 45 poor 10 97 28 36 3.8-7.8 748/3.0=13, 2.1/685=7, 8.1/684=6, 1943/4.4=5...(7) HG2 LYS 80 - H LEU 45 far 0 99 0 - 7.8-21.0 QB ALA 95 - H LEU 45 far 0 90 0 - 9.0-20.7 Violated in 14 structures by 0.24 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 2 out of 3 assignments used, quality = 0.81: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.3-3.6 1.8/685=68, 4.0=65, 3.0/1949=50, 3.1/688=48...(17) QB ALA 42 + H LEU 45 OK 37 63 80 73 4.0-5.3 2.1/680=27, 5.0/130=24, 6.0/124=19, 4.5/680=17...(8) Violated in 4 structures by 0.01 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 1.8-4.2 1950=79, 2.1/1949=70, 2.1/690=67, 761/3.0=56...(20) Violated in 10 structures by 0.19 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 3.88 A): 1 out of 7 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 1.7-4.2 2.1/1949=74, 2.1/688=73, 4.4=70, 3.1/685=58...(18) QD1 LEU 87 - H LEU 45 far 2 89 3 - 5.1-13.8 QD1 LEU 84 - H LEU 45 far 0 89 0 - 7.3-12.8 QD1 LEU 65 - H LEU 45 far 0 100 0 - 7.6-11.3 QD2 LEU 89 - H LEU 45 far 0 85 0 - 8.2-16.8 QD1 LEU 87 - H LEU 345 far 0 89 0 - 8.5-53.2 Violated in 17 structures by 0.19 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 6.48 A. Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H LEU 45 OK 100 100 100 100 1.7-5.2 4.8=100 Violated in 2 structures by 0.02 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.49: HA TRP 72 + H ALA 43 OK 49 99 50 100 3.4-12.5 1632/2.9=94, ~1652=48, ~2633=45, ~2635=41...(9) Violated in 18 structures by 2.16 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.87: QD ARG 46 + H ALA 43 OK 87 90 98 98 3.2-5.9 ~1627=65, 1580/3.0=48, ~1584=47, 1797/3.5=44...(8) HA LEU 73 - H ALA 43 far 2 100 3 - 6.4-12.1 HD2 ARG 70 - H ALA 43 far 0 97 0 - 7.7-14.4 HB2 PHE 50 - H ALA 43 far 0 81 0 - 8.1-13.9 Violated in 1 structures by 0.15 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ALA 43 OK 99 100 100 99 4.9-5.4 3.0/121=82, ~1655=41, 6.3=39, 4.8/1654=37...(12) QB PRO 40 + H ALA 43 OK 99 100 100 99 3.8-5.0 2.2/740=80, ~1631=52, 5.1/129=42, 7.0/698=28...(13) HB3 TRP 72 + H ALA 43 OK 48 65 75 97 3.1-10.0 3.0/693=56, 2633/2.9=48, ~2635=44, ~1632=41...(12) Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 71 + H ALA 43 far 6 57 10 - 5.5-11.4 HG2 GLU 85 + H ALA 43 far 0 60 0 - 9.8-20.5 Violated in 20 structures by 3.40 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.1-2.3 2.9=100 HG LEU 45 - H ALA 43 far 2 99 3 - 4.3-7.7 QG ARG 48 - H ALA 43 far 0 97 0 - 6.6-11.0 HG2 LYS 80 - H ALA 43 far 0 93 0 - 6.6-20.9 QG ARG 74 - H ALA 43 far 0 78 0 - 6.9-15.7 Violated in 0 structures by 0.00 A. Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.79: QB ALA 42 + H ALA 43 OK 79 83 100 96 1.9-3.1 3.5=72, 2.1/699=28, 700/4.6=28, 32/3.0=18...(14) 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 5 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.7-2.9 3.0=100 HA ALA 42 + H ALA 43 OK 88 90 100 98 3.4-3.6 3.6=75, 2.1/698=66, 5.4/129=17, 5.0/1654=16...(16) HA2 GLY 39 - H ALA 43 far 0 85 0 - 4.7-6.9 HA LEU 68 - H ALA 43 far 0 73 0 - 5.5-10.5 HA GLU 90 - H ALA 43 far 0 99 0 - 9.5-21.6 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.89: QB ALA 42 + H ALA 42 OK 89 95 100 94 2.0-2.2 2.9=85, 698/4.6=20, 5.7/701=11, 6.0/579=10...(13) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.80: HB3 GLU 41 + H ALA 42 OK 80 100 100 80 2.8-3.9 4.6=47, 5.7/700=25, 733/4.6=21, ~1585=18...(8) QB ARG 48 - H ALA 42 far 0 89 0 - 5.4-12.0 HG LEU 87 - H ALA 42 far 0 98 0 - 6.7-18.4 QE MET 83 - H ALA 42 far 0 68 0 - 7.8-15.7 HG LEU 86 - H ALA 42 far 0 99 0 - 8.1-17.5 HB3 ARG 74 - H ALA 42 far 0 100 0 - 9.5-20.1 Violated in 10 structures by 0.07 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.92: QB PRO 40 + H ALA 42 OK 88 95 100 93 4.5-5.0 5.8/701=53, 6.6=48, 7.0/700=38, 695/4.6=20...(7) HB3 TRP 72 + H ALA 42 OK 33 93 48 74 4.8-13.0 2633/5.8=45, 2643/7.7=23, 730/4.6=11, 695/4.6=10...(9) HA ARG 44 - H ALA 42 far 14 90 15 - 6.2-7.4 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 4 out of 5 assignments used, quality = 0.96: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.9 3.0=100 QB PRO 40 + H ARG 44 OK 64 81 88 91 2.9-5.6 2.2/2177=52, 5.1/128=31, 1567/647=25, 702/579=18...(14) HB3 TRP 72 + H ARG 44 OK 46 99 58 80 2.5-7.2 2633/3.6=46, 3.9/54=37, 2643=21, 702/579=7...(10) QB TYR 52 + H GLU 54 OK 27 47 65 88 3.9-5.8 5.3/721=32, ~2184=28, 6.4=21, 2.1/61=20...(15) HD3 ARG 78 - H ARG 44 far 0 92 0 - 9.6-22.5 Violated in 0 structures by 0.00 A. Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.27 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 2.2-5.5 1.8/706=92, 3.6/710=85, 3.0/709=77, 3.0/707=77...(11) QD ARG 74 - H ARG 44 far 2 98 3 - 5.8-13.5 HD3 ARG 70 - H ARG 44 far 2 78 3 - 5.1-13.9 HD3 PRO 75 - H ARG 44 far 0 99 0 - 8.2-14.8 Violated in 3 structures by 0.02 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 1.7-5.3 3.6/710=73, 1.8/705=66, 3.0/709=64, 3.0/707=64...(12) HB2 CYS 69 - H ARG 44 poor 16 71 23 - 4.8-10.3 HB3 ASP 37 - H ARG 44 far 5 95 5 - 5.0-13.2 HB3 PHE 50 - H ARG 44 far 0 96 0 - 7.5-12.0 HB3 PHE 50 - H GLU 54 far 0 75 0 - 10.0-12.3 Violated in 6 structures by 0.11 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 1.8-4.5 4.9=93, 2.9/710=85, 1.8/709=80, 3.0/706=67...(14) Violated in 0 structures by 0.00 A. Peak 708 from n15no.peaks (0.30, 8.43, 123.79 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-3.6 3.8=100 QD1 LEU 73 - H ARG 44 far 9 92 10 - 4.9-9.2 QD2 LEU 62 - H GLU 54 far 0 77 0 - 6.8-10.9 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 1.9-4.6 4.9=92, 2.9/710=84, 1.8/707=79, 3.0/706=66...(12) ?HB3 LEU 73 - H ARG 44 far 4 86 5 - 6.1-11.1 QD2 LEU 65 - H GLU 54 far 0 49 0 - 7.0-10.2 QD2 LEU 65 - H ARG 44 far 0 68 0 - 7.3-11.0 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.85: HB2 ARG 44 + H ARG 44 OK 85 85 100 100 2.1-3.6 3.8=92, 2.9/709=40, 2.9/707=39, 3.6/706=36...(12) HB3 LYS 80 - H ARG 44 far 0 92 0 - 7.5-18.4 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 10 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.6-2.8 3.0=100 HD2 PRO 97 + H GLU 54 OK 23 98 40 58 4.0-21.0 3426/7.3=16, 789/7.5=14, 3423/59=13, 2188/4.4=12...(8) HD2 PRO 40 - H ARG 44 far 7 65 10 - 2.5-8.6 HD2 PRO 97 - H GLU 354 far 2 98 3 - 5.4-91.1 HD3 PRO 58 - H GLU 54 far 2 96 3 - 5.1-8.5 HA ARG 48 - H ARG 44 far 2 80 3 - 5.0-9.6 HD3 PRO 98 - H GLU 54 far 0 99 0 - 6.7-21.1 HD3 PRO 98 - H GLU 354 far 0 99 0 - 8.0-92.5 QA GLY 128 - H GLU 54 far 0 97 0 - 8.1-25.8 HA ARG 66 - H ARG 44 far 0 47 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 4.85 A): 2 out of 7 assignments used, quality = 0.82: QD ARG 46 + H ARG 44 OK 72 81 100 88 4.4-6.0 682/124=35, 694/121=33, 1962/127=32, 1580/3.6=31...(8) HB2 PHE 47 + H ARG 44 OK 36 72 60 84 3.0-8.0 ~1809=46, 1810/3.0=46, 7.0/127=19, 8.9/124=16...(6) HD3 PRO 97 - H GLU 54 far 13 76 18 - 4.2-19.5 HA LEU 73 - H ARG 44 far 1 53 3 - 5.9-10.4 HD3 PRO 97 - H GLU 354 far 0 76 0 - 7.2-91.5 HB2 PHE 50 - H ARG 44 far 0 82 0 - 8.2-12.2 HD2 ARG 108 - H ARG 344 far 0 75 0 - 8.8-78.7 Violated in 8 structures by 0.11 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 2.2-2.8 3.3=100 HB3 PRO 97 - H GLU 54 poor 17 83 20 - 4.2-22.0 HG LEU 68 - H ARG 44 far 4 51 8 - 4.4-8.5 HB3 PRO 97 - H GLU 354 far 0 83 0 - 5.7-90.5 HB3 GLU 60 - H GLU 54 far 0 97 0 - 6.6-11.0 QB GLN 82 - H ARG 44 far 0 69 0 - 7.8-15.7 QB GLU 76 - H ARG 44 far 0 53 0 - 8.3-17.8 QG PRO 75 - H ARG 44 far 0 45 0 - 8.5-14.9 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 5 assignments used, quality = 0.78: HB2 ARG 44 + H ARG 44 OK 78 81 100 96 2.1-3.6 3.8=77, 4.6/124=32, 3.6/1834=24, 2.9/709=23...(12) HB3 LEU 68 - H ARG 44 poor 8 65 35 33 3.8-8.2 800/3.6=12, 1152/3.0=11, ~2497=5, ~2507=5...(6) HB3 LYS 80 - H ARG 44 far 0 82 0 - 7.5-18.4 QB ALA 117 - H GLU 54 far 0 71 0 - 9.8-14.2 Violated in 5 structures by 0.01 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 11 assignments used, quality = 0.81: QB ALA 43 + H ARG 44 OK 81 82 100 99 1.7-2.7 1655=85, 2.9/121=49, 223/54=35, 5.8/579=17...(18) QB ALA 95 - H GLU 54 poor 14 100 28 49 3.3-18.3 246/61=16, 8166/6.4=14, 1713/6.4=14, 792/7.5=9...(7) HG LEU 45 - H ARG 44 far 12 79 15 - 4.0-6.8 QG ARG 48 - H ARG 44 far 0 76 0 - 5.4-9.3 HG2 LYS 80 - H ARG 44 far 0 70 0 - 5.6-18.9 QB ALA 95 - H GLU 354 far 0 100 0 - 6.3-55.7 QG ARG 74 - H ARG 44 far 0 60 0 - 6.7-13.8 HG2 LYS 80 - H ARG 344 far 0 70 0 - 9.2-86.8 QB ALA 95 - H ARG 44 far 0 81 0 - 9.5-21.5 QG ARG 66 - H ARG 44 far 0 69 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.67 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.98: HA GLU 53 + H GLU 54 OK 98 100 100 98 2.1-2.4 3.6=87, 96/4.8=31, 3.0/2097=21, 3.0/2095=20...(14) HA2 GLY 57 - H GLU 54 far 3 65 5 - 4.5-7.4 HA3 GLY 39 - H ARG 44 far 1 53 3 - 4.0-9.1 HA THR 56 - H GLU 54 far 0 87 0 - 7.0-7.5 HA GLU 60 - H GLU 54 far 0 96 0 - 7.3-11.8 HA GLU 67 - H ARG 44 far 0 55 0 - 7.8-12.3 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 1 out of 9 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.6-2.8 3.0=100 HD2 PRO 97 - H GLU 54 poor 16 69 43 56 4.0-21.0 3426/7.3=16, 2188/1344=15, 102/3.3=12, 789/7.5=12...(8) HD2 PRO 40 - H ARG 44 far 10 97 10 - 2.5-8.6 HD3 PRO 58 - H GLU 54 far 3 63 5 - 5.1-8.5 HA ARG 48 - H ARG 44 far 3 100 3 - 5.0-9.6 HD2 PRO 97 - H GLU 354 far 2 69 3 - 5.4-91.1 HD3 PRO 98 - H GLU 54 far 0 82 0 - 6.7-21.1 HD3 PRO 98 - H GLU 354 far 0 82 0 - 8.0-92.5 QA GLY 128 - H GLU 54 far 0 81 0 - 8.1-25.8 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 8 assignments used, quality = 1.00: HA ALA 42 + H ARG 44 OK 96 100 98 99 3.1-5.5 3.6/121=58, 2.9/579=53, 5.0/1655=42, 5.4/128=36...(14) HA ALA 43 + H ARG 44 OK 95 95 100 100 3.4-3.6 3.6=100 HA LEU 96 - H GLU 54 poor 15 80 45 41 3.7-19.4 3343/6.4=23, 3344/4.4=12, 3.8/719=9, 5.0/722=5 HA LEU 68 - H ARG 44 far 15 99 15 - 3.9-8.4 HA2 GLY 39 - H ARG 44 far 5 100 5 - 3.5-8.5 HA LEU 96 - H GLU 354 far 0 80 0 - 6.7-91.5 HA GLU 90 - H ARG 44 far 0 76 0 - 8.8-19.5 HA GLU 90 - H GLU 54 far 0 55 0 - 9.3-17.9 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 2.1-2.4 3.6=96, 96/4.8=30, 6.2/1344=18, 3905/4.6=16...(13) HA THR 56 - H GLU 54 far 0 81 0 - 7.0-7.5 HA GLU 60 - H GLU 54 far 0 49 0 - 7.3-11.8 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 11 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 1.7-2.7 3.6=99, 2.9/121=50, 223/54=34, 5.8/710=21...(20) HG LEU 45 - H ARG 44 poor 20 99 20 - 4.0-6.8 QB ALA 95 - H GLU 54 poor 13 81 33 49 3.3-18.3 1713/6.4=17, 8166/6.4=17, 246/61=12, 792/7.5=11...(6) QG ARG 48 - H ARG 44 far 0 97 0 - 5.4-9.3 HG2 LYS 80 - H ARG 44 far 0 92 0 - 5.6-18.9 QB ALA 95 - H GLU 354 far 0 81 0 - 6.3-55.7 QG ARG 74 - H ARG 44 far 0 81 0 - 6.7-13.8 HG2 LYS 80 - H ARG 344 far 0 92 0 - 9.2-86.8 QB ALA 95 - H ARG 44 far 0 100 0 - 9.5-21.5 QG ARG 66 - H ARG 44 far 0 90 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A): 1 out of 10 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.7-2.9 3.0=100 HA2 GLY 110 - H VAL 104 far 0 89 0 - 5.3-15.6 HA3 GLY 94 - H VAL 104 far 0 93 0 - 7.0-13.8 HD3 PRO 112 - H VAL 104 far 0 100 0 - 7.0-15.3 HA LYS 80 - H GLU 41 far 0 77 0 - 7.2-18.0 HD2 PRO 97 - H VAL 104 far 0 90 0 - 7.3-9.0 HD3 PRO 58 - H VAL 404 far 0 95 0 - 7.5-91.4 HA GLU 113 - H VAL 104 far 0 100 0 - 9.6-14.9 HD2 PRO 126 - H VAL 104 far 0 83 0 - 9.9-18.9 HD3 PRO 58 - H VAL 104 far 0 95 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 3.5-4.8 3591/3.2=80, 3589/728=71, 1220/637=57, 3331/738=55...(20) Violated in 5 structures by 0.04 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 3 out of 13 assignments used, quality = 0.99: QQG VAL 104 + H VAL 104 OK 95 97 100 98 1.7-2.8 3.2=63, 1.9/728=60, 3.5/637=31, 3591/725=21...(18) QD1 ILE 100 + H VAL 104 OK 52 100 68 77 2.0-5.3 2732/737=18, 3.0/1676=15, 2725/3534=13, ~3480=13...(16) QD1 LEU 122 + H VAL 104 OK 42 95 80 56 2.1-10.5 4007/3561=14, 3994/486=10, 452/3.0=8, 456/728=7...(14) QD2 LEU 122 - H VAL 104 poor 9 93 25 41 3.1-11.0 4008/3561=18, 3556/4.7=5, 3543/3569=5, 4012/4.8=4...(10) QG2 ILE 100 - H VAL 104 far 4 87 5 - 3.4-5.7 QD1 LEU 122 - H VAL 404 far 2 95 3 - 4.2-56.5 QD2 LEU 86 - H GLU 41 far 0 82 0 - 5.5-14.8 QD2 LEU 122 - H VAL 404 far 0 93 0 - 6.4-55.7 QG2 VAL 77 - H GLU 41 far 0 84 0 - 6.4-18.5 QG1 VAL 77 - H GLU 41 far 0 62 0 - 7.2-19.1 QD2 LEU 86 - H VAL 104 far 0 99 0 - 8.0-18.0 QG1 VAL 88 - H VAL 104 far 0 71 0 - 8.1-13.8 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 3.77 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 102 + H VAL 104 OK 99 100 100 99 4.1-4.9 3.7/486=56, 3558/3.6=48, 1218/637=41, 3593/3.2=32...(18) QB ALA 42 + H GLU 41 OK 79 85 100 93 4.3-4.8 700/4.6=43, 5.8=27, 5.7/736=20, ~129=18...(15) HB3 LEU 118 - H VAL 104 far 12 83 15 - 4.9-12.4 HB3 LEU 118 - H VAL 404 far 2 83 3 - 3.8-87.3 QB ALA 55 - H VAL 104 far 0 95 0 - 10.0-17.0 Violated in 20 structures by 0.25 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 14 assignments used, quality = 0.91: HB VAL 104 + H VAL 104 OK 91 100 100 91 2.1-3.6 3576=50, 1.9/726=32, 3577/637=29, 3598/738=22...(12) HB3 GLN 101 - H VAL 104 far 0 92 0 - 4.9-6.0 QB GLU 76 - H GLU 41 far 0 54 0 - 5.8-22.3 HB2 PRO 109 - H VAL 404 far 0 71 0 - 6.5-89.4 QB ARG 70 - H GLU 41 far 0 76 0 - 6.5-12.4 HB2 PRO 109 - H VAL 104 far 0 71 0 - 6.6-12.3 QG PRO 75 - H GLU 41 far 0 62 0 - 6.7-17.2 HB3 PRO 126 - H VAL 404 far 0 90 0 - 7.5-74.8 QB ARG 123 - H VAL 104 far 0 99 0 - 7.6-11.8 HB3 PRO 126 - H VAL 104 far 0 90 0 - 8.1-20.1 HB3 PRO 98 - H VAL 104 far 0 76 0 - 8.5-10.5 QB ARG 123 - H VAL 404 far 0 99 0 - 9.1-64.5 HB3 GLU 81 - H VAL 104 far 0 68 0 - 9.7-26.6 QG PRO 75 - H VAL 104 far 0 81 0 - 9.8-25.5 Violated in 5 structures by 0.14 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A): 1 out of 5 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 3.0-4.8 3561=91, 445/3.6=68, 3.3/3569=67, 3.3/3567=53...(20) HA LEU 73 - H GLU 41 far 5 100 5 - 5.8-16.6 HD3 PRO 97 - H VAL 104 far 4 85 5 - 6.0-7.8 HD2 ARG 70 - H GLU 41 far 0 99 0 - 6.4-15.6 QD ARG 46 - H GLU 41 far 0 85 0 - 6.6-9.6 Violated in 2 structures by 0.02 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 2.2-3.6 3.6=100 HB3 TRP 72 - H GLU 41 poor 18 96 28 69 4.0-14.3 4.2/136=41, 2633/7.8=14, 10/3.5=11, 1552/1560=9...(9) HA ARG 44 - H GLU 41 far 0 87 0 - 6.3-8.6 HD3 ARG 78 - H GLU 41 far 0 81 0 - 9.7-24.1 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.17 A): 3 out of 10 assignments used, quality = 0.97: HB3 GLU 41 + H GLU 41 OK 93 96 100 98 2.1-3.6 1.8/736=74, 4.0=49, 3.0/734=46, 3.0/735=43...(8) HB ILE 100 + H VAL 104 OK 39 83 55 86 3.7-4.9 3.0/737=38, 2.1/1676=23, 3460/3526=15, 3463/725=14...(16) HG2 ARG 103 + H VAL 104 OK 30 54 63 90 3.0-4.9 2.9/3569=35, 2.5/3561=31, 4.8=28, 2.9/3567=28...(14) QB ARG 48 - H GLU 41 far 0 71 0 - 5.1-13.7 HG LEU 86 - H GLU 41 far 0 100 0 - 5.9-16.3 HG2 ARG 123 - H VAL 104 far 0 75 0 - 6.6-13.5 HG LEU 87 - H GLU 41 far 0 100 0 - 7.0-17.1 HG2 ARG 123 - H VAL 404 far 0 75 0 - 7.6-86.0 HB3 ARG 74 - H GLU 41 far 0 97 0 - 8.0-20.6 HG3 PRO 112 - H VAL 104 far 0 75 0 - 8.8-16.4 Violated in 17 structures by 0.15 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 8 assignments used, quality = 0.95: HG2 GLU 41 + H GLU 41 OK 95 100 100 96 1.9-3.7 1.8/735=65, 26/736=65, 4.9=32, 3.0/733=31...(8) QB GLN 107 - H VAL 104 far 11 62 18 - 4.0-8.3 QG GLU 99 - H VAL 104 far 0 68 0 - 5.8-7.5 HB2 LEU 87 - H GLU 41 far 0 99 0 - 6.5-17.6 HB2 PRO 126 - H VAL 404 far 0 82 0 - 7.3-75.6 HB2 PRO 126 - H VAL 104 far 0 82 0 - 7.4-20.0 QB GLN 107 - H VAL 404 far 0 62 0 - 7.7-69.1 QG GLU 125 - H VAL 104 far 0 72 0 - 8.3-15.2 Violated in 11 structures by 0.09 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.98: HG3 GLU 41 + H GLU 41 OK 98 100 100 98 2.0-3.6 1.8/734=78, 3.0/736=63, 4.9=38, 3.0/733=35...(9) HG3 PRO 58 - H VAL 404 far 0 85 0 - 6.3-90.8 HG3 PRO 58 - H VAL 104 far 0 85 0 - 8.8-12.0 HG3 GLU 81 - H VAL 104 far 0 58 0 - 9.1-25.3 HB VAL 77 - H GLU 41 far 0 99 0 - 9.1-23.4 HB2 MET 83 - H GLU 41 far 0 76 0 - 9.2-17.3 Violated in 2 structures by 0.01 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 12 assignments used, quality = 0.90: HB2 GLU 41 + H GLU 41 OK 90 100 100 90 2.1-3.5 26/734=47, 4.0=41, 3.0/735=39, 1.8/733=36...(7) QG PRO 38 - H GLU 41 far 7 98 8 - 4.2-7.5 HB3 PRO 38 - H GLU 41 far 2 71 3 - 4.4-8.0 HG3 GLN 101 - H VAL 104 far 0 85 0 - 5.0-7.1 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.0-6.0 HB3 PRO 58 - H VAL 404 far 0 64 0 - 7.0-88.5 QB GLU 99 - H VAL 104 far 0 81 0 - 7.1-8.3 HG LEU 68 - H GLU 41 far 0 92 0 - 7.4-13.0 QG PRO 126 - H VAL 404 far 0 76 0 - 8.5-55.9 QG PRO 126 - H VAL 104 far 0 76 0 - 8.7-17.7 HB3 PRO 97 - H VAL 104 far 0 64 0 - 8.8-9.9 HB3 PRO 58 - H VAL 104 far 0 64 0 - 8.9-11.2 Violated in 1 structures by 0.03 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.76: HA ILE 100 + H VAL 104 OK 76 79 100 96 3.4-4.4 1617/1676=31, 3551/3561=25, 5.4/3526=25, 3455/3576=23...(19) HA ALA 43 - H GLU 41 far 0 68 0 - 5.7-7.4 HB3 SER 111 - H VAL 104 far 0 47 0 - 6.6-14.2 HA GLU 90 - H VAL 104 far 0 72 0 - 8.0-14.7 HD2 PRO 75 - H GLU 41 far 0 78 0 - 8.4-17.9 HA PHE 92 - H VAL 104 far 0 45 0 - 9.3-12.1 Violated in 14 structures by 0.18 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.90: HA GLN 101 + H VAL 104 OK 90 90 100 100 2.9-3.8 3526=69, 3598/728=56, 516/637=51, 3.0/3534=46...(20) HD3 PRO 109 - H VAL 104 far 2 78 3 - 4.9-9.9 HD3 PRO 109 - H VAL 404 far 0 78 0 - 6.7-89.3 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 7 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.4-3.6 3.6=100 HA LEU 118 - H VAL 404 far 0 93 0 - 6.0-85.9 HA GLU 99 - H VAL 104 far 0 65 0 - 6.4-8.0 HA PRO 98 - H VAL 104 far 0 89 0 - 6.5-8.4 HA LEU 86 - H GLU 41 far 0 77 0 - 6.6-18.4 HA LEU 118 - H VAL 104 far 0 93 0 - 7.0-10.3 HA GLU 76 - H GLU 41 far 0 73 0 - 7.4-22.8 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 = 0.81: HA PRO 40 + H ALA 43 OK 81 89 98 93 2.8-3.9 1631/2.9=78, 5.3/129=34, 2.2/695=26, 7.6/698=18...(8) 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 5 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.3-2.9 3.0=100 HD2 PRO 40 - H ARG 48 far 0 60 0 - 7.6-14.3 HA ARG 66 - H ARG 48 far 0 90 0 - 8.0-11.7 HA3 GLY 94 - H ARG 348 far 0 63 0 - 8.4-82.4 HA3 GLY 94 - H ARG 48 far 0 63 0 - 8.9-22.7 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.99: HB2 PHE 47 + H ARG 48 OK 99 100 100 99 1.6-4.4 4.1=93, 674/132=51, ~1998=25, 1810/745=24...(9) HB2 PHE 50 - H ARG 48 poor 17 89 30 65 5.0-7.4 2026/135=30, 297/4.3=16, 2021/7.9=12, 59/3.6=11...(7) QD ARG 46 - H ARG 48 far 10 78 13 - 4.2-7.2 HD2 ARG 108 - H ARG 348 far 0 100 0 - 8.3-83.5 Violated in 12 structures by 0.16 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.2-4.4 4.1=100 HB3 PHE 92 - H ARG 48 far 0 99 0 - 8.7-18.3 HD3 ARG 66 - H ARG 48 far 0 99 0 - 9.5-14.1 Violated in 3 structures by 0.01 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 48 + H ARG 48 OK 99 100 100 100 1.7-4.5 2.1/747=86, 1173/3.0=70, 5.2=56, 1981/4.3=42...(10) HB3 HIS 51 - H ARG 48 far 0 63 0 - 8.5-11.4 Violated in 6 structures by 0.05 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.75: HA ARG 44 + H ARG 48 OK 75 87 90 96 3.3-7.1 676/132=59, 5.3/1958=42, 1809/4.1=42, 1810/4.1=36...(8) HB3 TRP 72 - H ARG 48 far 2 96 3 - 5.3-12.2 QB PRO 40 - H ARG 48 far 2 92 3 - 4.5-10.8 Violated in 7 structures by 0.28 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.0-3.2 3.3=100 HG LEU 87 - H ARG 48 far 0 93 0 - 5.6-15.2 HG LEU 86 - H ARG 48 far 0 97 0 - 6.8-13.5 HB3 GLU 41 - H ARG 48 far 0 100 0 - 8.5-11.8 HG3 PRO 112 - H ARG 48 far 0 65 0 - 8.5-16.6 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.97: QG ARG 48 + H ARG 48 OK 97 99 100 98 1.6-4.0 1989=55, 2.1/744=52, 4.3/138=39, ~1173=29...(13) QG ARG 46 - H ARG 48 far 8 76 10 - 4.2-6.1 QB ALA 43 - H ARG 48 far 5 92 5 - 4.3-7.2 HG LEU 45 - H ARG 48 far 0 98 0 - 5.2-7.8 QB ALA 95 - H ARG 48 far 0 96 0 - 6.7-19.2 QB ALA 95 - H ARG 348 far 0 96 0 - 6.7-50.4 Violated in 10 structures by 0.20 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 4.88 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 3.8-5.5 1954=100, 764/1958=74, 6.4/745=34, 7.8/136=24...(9) QD1 LEU 87 - H ARG 48 far 15 98 15 - 4.4-13.8 QD1 LEU 65 - H ARG 48 far 6 76 8 - 5.7-8.5 QD2 LEU 89 - H ARG 48 far 2 99 3 - 5.2-14.4 QD1 LEU 87 - H ARG 348 far 0 98 0 - 8.4-56.1 QD1 LEU 84 - H ARG 48 far 0 98 0 - 9.1-13.8 QD2 LEU 89 - H ARG 348 far 0 99 0 - 9.6-51.4 Violated in 6 structures by 0.06 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.3-2.9 3.0=100 HD2 ARG 108 - H LEU 73 far 5 99 5 - 4.0-24.6 QD ARG 46 - H LEU 73 far 0 98 0 - 5.4-12.6 HD2 ARG 108 - H LEU 373 far 0 99 0 - 6.1-79.5 HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.4-13.1 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 = 0.99: HB3 TRP 72 + H LEU 73 OK 99 100 100 99 1.7-4.4 2641=68, 1.8/2646=57, 228/315=55, 3.9/316=40...(15) QB PRO 40 - H LEU 73 poor 10 63 45 34 3.8-12.7 1567/5.9=13, 227/3.6=13, 230/2646=10, 251/7.6=3 HD3 ARG 78 - H LEU 73 far 2 99 3 - 5.1-16.3 HB2 ASP 37 - H LEU 73 far 0 63 0 - 7.7-19.2 Violated in 10 structures by 0.26 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 4.58 A): 2 out of 11 assignments used, quality = 0.97: QB GLN 71 + H LEU 73 OK 92 100 93 99 4.6-6.4 2341/315=72, 5.3/319=41, 6.3=38, 6.4/2641=30...(14) HG3 MET 83 + H LEU 73 OK 59 95 65 96 4.4-8.6 3.3/8128=55, 2956/106=51, 1898/753=39, 2955/1928=34...(9) HG3 PRO 40 - H LEU 73 far 12 68 18 - 4.4-15.4 QG GLU 90 - H LEU 73 far 7 100 8 - 3.9-14.1 QG GLU 90 - H LEU 373 far 2 100 3 - 4.6-65.2 QB GLU 67 - H LEU 73 far 2 92 3 - 6.0-11.4 HB2 LEU 68 - H LEU 73 far 2 68 3 - 6.0-10.3 HG3 MET 83 - H LEU 373 far 0 95 0 - 6.2-89.2 QB GLU 85 - H LEU 73 far 0 93 0 - 8.2-11.0 QB GLU 85 - H LEU 373 far 0 93 0 - 9.3-62.6 QB GLU 114 - H LEU 73 far 0 76 0 - 9.3-18.4 Violated in 15 structures by 0.16 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.8-3.9 1.8/753=71, 4.0=70, 3.1/1928=52, 3.1/106=50...(26) ?HB3 LEU 73 + H LEU 73 OK 86 92 100 93 2.1-4.1 1907=38, 1920/1928=33, 235/3.0=32, 998/289=28...(12) HG3 GLN 91 - H LEU 73 far 0 73 0 - 8.3-21.0 HG3 GLN 91 - H LEU 373 far 0 73 0 - 9.6-84.8 Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-4.1 1906=78, 1899/3.0=68, 1895/1928=67, 1900/4.0=66...(18) QD2 LEU 68 - H LEU 73 far 0 100 0 - 5.4-10.8 HG LEU 65 - H LEU 73 far 0 99 0 - 9.8-13.0 Violated in 3 structures by 0.04 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 73 + H LEU 73 OK 97 100 98 100 1.7-4.3 2.1/1928=60, 2.1/106=57, 1936=54, 3.0/753=49...(25) ?HB3 LEU 73 + H LEU 73 OK 88 98 100 90 2.1-4.1 8277/1928=32, 1931/106=31, 236/3.0=31, 8122/8128=20...(12) QD1 LEU 89 - H LEU 73 far 2 76 3 - 4.9-13.8 QD1 LEU 45 - H LEU 73 far 0 65 0 - 6.5-13.4 QD2 LEU 93 - H LEU 73 far 0 100 0 - 6.6-16.1 QD2 LEU 93 - H LEU 373 far 0 100 0 - 8.5-46.7 QD1 LEU 89 - H LEU 373 far 0 76 0 - 8.7-49.5 Violated in 1 structures by 0.03 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 1.5-4.7 1928=98, 2.1/106=71, 2.1/1936=60, 3.1/753=58...(31) ?HB3 LEU 73 + H LEU 73 OK 23 38 100 61 2.1-4.1 1777/106=18, 237/3.0=15, 1002/289=12, 1915/1936=12...(11) HB3 ARG 44 - H LEU 73 far 8 76 10 - 5.1-11.6 QD2 LEU 62 - H LEU 73 far 0 93 0 - 7.8-12.0 QD1 LEU 73 - H LEU 373 far 0 98 0 - 9.0-56.7 Violated in 0 structures by 0.00 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 50 + H CYS 49 OK 99 100 100 100 3.9-5.3 3.0/141=84, 3.0/2026=46, 3.0/2025=42, 6.0/761=37...(10) HA GLN 64 - H CYS 49 far 0 89 0 - 9.1-13.0 Violated in 19 structures by 0.39 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.66: HA ARG 46 + H CYS 49 OK 66 83 85 93 3.3-6.4 771/141=46, 2003/761=43, 2002/760=39, 5.4/759=32...(9) HA GLN 71 - H CYS 49 far 0 78 0 - 7.8-16.4 HA PHE 92 - H CYS 49 far 0 99 0 - 8.2-21.8 HA PHE 92 - H CYS 349 far 0 99 0 - 8.5-84.2 Violated in 10 structures by 0.38 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 2.8-3.5 3.6=100 HD2 PRO 40 - H CYS 49 far 0 96 0 - 7.9-16.5 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.51: HA LEU 45 + H CYS 49 OK 51 98 63 83 4.4-7.2 1958/138=53, 5.4/757=38, 748/4.3=17, 747/4.0=12...(7) HA2 GLY 94 - H CYS 349 far 0 100 0 - 6.3-84.2 HA2 GLY 94 - H CYS 49 far 0 100 0 - 6.5-22.9 HA LEU 62 - H CYS 49 far 0 65 0 - 8.8-12.2 Violated in 20 structures by 1.09 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: HB2 CYS 49 + H CYS 49 OK 99 100 100 99 2.1-3.6 1.8/761=79, 4.0=75, 773/141=41, 2002/757=28...(10) HB3 PHE 92 - H CYS 49 far 0 65 0 - 8.9-19.7 HD2 ARG 66 - H CYS 49 far 0 97 0 - 9.3-15.5 HB2 PHE 92 - H CYS 49 far 0 73 0 - 9.8-19.9 Violated in 4 structures by 0.03 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.97: HB3 CYS 49 + H CYS 49 OK 97 100 100 97 2.2-3.5 1.8/760=65, 4.0=62, 4.4/141=35, 2003/757=25...(10) HB3 HIS 51 - H CYS 49 far 0 95 0 - 6.7-9.3 Violated in 4 structures by 0.01 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.70: QB ARG 48 + H CYS 49 OK 70 71 100 99 1.5-3.9 4.0=85, 3.3/138=60, 2.1/763=54, 5.9/141=26...(10) HG LEU 87 - H CYS 49 far 0 100 0 - 7.8-17.0 HG LEU 86 - H CYS 49 far 0 100 0 - 9.4-15.1 HG3 PRO 112 - H CYS 49 far 0 93 0 - 9.5-17.0 Violated in 1 structures by 0.01 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 1.7-4.6 4.3=84, 2.1/762=77, 747/138=62, 777/141=33...(13) QG ARG 46 - H CYS 49 poor 19 76 33 75 4.1-7.8 3.3/757=55, 6.4/759=23, 7.6/138=15, 8.1/762=13 HG LEU 45 - H CYS 49 far 2 98 3 - 5.4-10.6 QB ALA 95 - H CYS 349 far 2 96 3 - 5.6-52.1 QB ALA 43 - H CYS 49 far 0 92 0 - 5.7-8.5 QB ALA 95 - H CYS 49 far 0 96 0 - 5.8-20.5 Violated in 14 structures by 0.25 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 11 assignments used, quality = 0.00: HB3 GLN 101 + H LEU 93 far 5 92 5 - 4.5-9.4 HB2 PRO 109 + H LEU 93 far 0 71 0 - 5.3-14.8 HB VAL 104 + H LEU 93 far 0 100 0 - 5.9-9.3 HB2 LEU 65 + H LEU 393 far 0 85 0 - 6.5-90.0 HB2 LEU 65 + H LEU 93 far 0 85 0 - 6.8-15.7 HB2 PRO 109 + H LEU 393 far 0 71 0 - 8.0-86.6 QB GLU 76 + H LEU 93 far 0 71 0 - 8.2-21.3 QG PRO 75 + H LEU 93 far 0 81 0 - 8.5-18.6 QB ARG 70 + H LEU 93 far 0 95 0 - 8.9-19.5 QG PRO 75 + H LEU 393 far 0 81 0 - 9.0-65.6 HB3 GLU 81 + H LEU 93 far 0 68 0 - 9.9-20.6 Violated in 20 structures by 2.86 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 93 + H LEU 93 OK 100 100 100 100 3.3-3.6 3282=84, 3.0/2718=54, 3.1/3294=47, 3.1/3300=45...(18) HG LEU 62 - H LEU 93 far 0 60 0 - 6.3-9.9 HB3 LEU 86 - H LEU 93 far 0 68 0 - 6.7-12.2 HB3 LEU 65 - H LEU 393 far 0 92 0 - 6.7-89.7 HG LEU 62 - H LEU 393 far 0 60 0 - 6.8-87.3 HB3 LEU 65 - H LEU 93 far 0 92 0 - 6.9-14.1 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 3 out of 11 assignments used, quality = 0.98: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 1.7-4.1 2.1/2718=65, 3300=61, 2.1/3294=58, 3.1/765=53...(21) HB3 LEU 96 + H LEU 93 OK 39 100 43 93 4.1-7.8 3.1/768=39, 390/2.9=21, ~3261=20, 3.0/3369=19...(14) QG1 VAL 88 + H LEU 93 OK 22 90 33 75 4.3-7.2 8207/1173=33, 2769/421=26, 2760/4.6=21, 6.4/1175=16...(7) QD1 LEU 118 - H LEU 93 far 0 98 0 - 5.4-11.9 QG2 ILE 100 - H LEU 93 far 0 76 0 - 6.4-10.3 QD1 LEU 118 - H LEU 393 far 0 98 0 - 6.9-50.9 QD2 LEU 118 - H LEU 93 far 0 99 0 - 7.8-11.6 QG1 VAL 77 - H LEU 393 far 0 83 0 - 8.0-54.3 QD2 LEU 118 - H LEU 393 far 0 99 0 - 8.7-50.1 QD1 LEU 93 - H LEU 393 far 0 96 0 - 9.4-58.9 Violated in 4 structures by 0.02 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.85: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 1.8-3.5 2.1/2718=61, 3294=55, 2.1/3300=51, 881/2.9=50...(22) QD1 LEU 65 - H LEU 93 poor 20 71 30 92 4.4-10.4 3230/3.6=33, 2401/421=26, 2395/4.6=23, 2261/1173=23...(15) QD1 LEU 65 - H LEU 393 far 2 71 3 - 4.4-56.7 HG LEU 73 - H LEU 93 far 0 95 0 - 8.3-18.5 Violated in 0 structures by 0.00 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 96 + H LEU 93 OK 85 85 100 100 2.9-5.3 3357=61, 3318/3294=61, 3261/2.9=60, 3265/3285=48...(21) Violated in 4 structures by 0.07 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 2.6-2.9 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 48 + H PHE 50 OK 89 90 100 98 3.3-4.8 3.6/141=76, 1997=57, 3.4/777=41, 6.0/773=34...(10) HD2 PRO 40 - H PHE 50 far 0 100 0 - 9.5-17.7 Violated in 1 structures by 0.01 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.45: HA ARG 46 + H PHE 50 OK 45 83 58 95 4.4-8.1 757/141=73, 2003/4.4=50, 2002/773=48, 8.3/770=19...(6) HA PHE 92 - H PHE 50 far 0 99 0 - 6.8-21.9 HA PHE 92 - H PHE 350 far 0 99 0 - 6.9-86.1 HA GLN 71 - H PHE 50 far 0 78 0 - 7.6-16.2 Violated in 20 structures by 1.36 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.98: HB2 PHE 50 + H PHE 50 OK 98 100 100 98 2.3-3.2 1.8/775=68, 2021=67, 781/140=25, 2014/779=25...(11) HB2 PHE 47 - H PHE 50 poor 17 97 30 57 3.7-6.0 5.9/771=14, 6.1/770=14, 2359/779=10, 2484/778=10...(9) QD ARG 46 - H PHE 50 far 0 98 0 - 5.0-9.8 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 6 assignments used, quality = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 3.4-4.4 4.4=96, 760/141=70, 1.8/774=39, 2002/771=36...(11) HB3 PHE 92 - H PHE 50 far 0 65 0 - 7.6-19.6 HD2 ARG 66 - H PHE 50 far 0 97 0 - 7.7-14.1 HB2 PHE 92 - H PHE 50 far 0 73 0 - 8.2-19.8 HB3 PHE 92 - H PHE 350 far 0 65 0 - 8.6-86.6 HB2 PHE 92 - H PHE 350 far 0 73 0 - 8.9-85.7 Violated in 4 structures by 0.02 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 3 out of 3 assignments used, quality = 0.90: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 2.7-4.2 4.4=98, 1.8/773=78, 4.0/141=65, 6.0/770=30...(9) QD ARG 48 + H PHE 50 OK 41 85 53 91 2.5-6.7 2.1/777=49, 5.3/141=46, 4.3/770=46, 7.8/773=18...(7) HB3 HIS 51 + H PHE 50 OK 32 93 35 97 5.1-7.5 2038/3.0=55, 4.0/140=54, ~2041=41, 2045/776=28...(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 4 assignments used, quality = 0.97: HB3 PHE 50 + H PHE 50 OK 97 99 100 98 2.1-3.0 2017=69, 1.8/772=62, 2370/779=29, 4.6/140=25...(13) HB2 CYS 69 - H PHE 50 far 0 83 0 - 7.3-11.6 HD3 ARG 44 - H PHE 50 far 0 95 0 - 8.0-12.8 HB3 ASP 37 - H PHE 50 far 0 87 0 - 8.3-21.9 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 5 assignments used, quality = 0.65: HG2 GLN 91 + H PHE 50 OK 65 100 90 73 3.0-22.7 8296/779=64, 2045/7.1=20, 3310/777=4 HG2 GLN 91 - H PHE 350 far 5 100 5 - 3.0-90.5 HG LEU 87 - H PHE 50 far 0 65 0 - 7.8-17.1 HG3 PRO 112 - H PHE 50 far 0 93 0 - 8.7-15.7 QB ARG 66 - H PHE 50 far 0 71 0 - 9.0-11.8 Violated in 11 structures by 1.22 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 4.39 A): 2 out of 6 assignments used, quality = 0.97: QG ARG 48 + H PHE 50 OK 94 100 98 96 2.2-5.5 4.3/141=60, 3.4/770=55, 6.5/773=27, 7.2=22...(11) QB ALA 95 + H PHE 50 OK 47 100 48 100 4.3-20.6 278/4.5=59, 1711/779=50, 1714/2021=48, 2008/775=42...(14) QB ALA 95 - H PHE 350 far 5 100 5 - 3.9-53.7 QB ALA 43 - H PHE 50 far 5 99 5 - 5.6-9.5 HG LEU 45 - H PHE 50 far 0 100 0 - 7.2-11.3 QG ARG 66 - H PHE 50 far 0 68 0 - 8.7-12.0 Violated in 16 structures by 0.40 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 68 + H PHE 50 OK 94 100 95 99 3.0-6.4 2509=83, 279/4.5=66, 2009/775=60, 2013/2021=58...(7) Violated in 15 structures by 0.54 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 65 + H PHE 50 OK 96 100 98 99 2.9-5.3 2370/775=64, 281/4.5=54, 2014/2021=52, 2035/3.0=51...(9) HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.4-11.9 Violated in 5 structures by 0.11 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.4-4.3 3.0/796=86, 4.6=86, 2.5/75=76, 2021/140=56...(11) HB2 PHE 47 - H HIS 51 far 0 89 0 - 6.8-9.6 QD ARG 46 - H HIS 51 far 0 100 0 - 7.2-13.6 HD3 PRO 97 - H HIS 51 far 0 83 0 - 9.7-24.7 Violated in 1 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 99 2.3-3.9 2057=80, 1.8/784=75, 2041/796=38, 4.0/320=35...(11) Violated in 6 structures by 0.05 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.93: HB3 HIS 51 + H HIS 51 OK 93 95 100 99 2.5-3.9 1.8/782=71, 4.0=70, 2038/796=34, 4.0/320=34...(11) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.7-7.7 Violated in 8 structures by 0.08 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 3.2-4.3 4.6=100 HB2 CYS 69 - H HIS 51 far 0 83 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.42: HB2 GLN 64 + H HIS 51 OK 42 97 53 82 5.2-9.7 275/75=68, 264/6.5=37, 7.0/2406=10 HB2 LEU 89 - H HIS 51 far 2 99 3 - 6.6-19.4 QG GLU 54 - H HIS 51 far 0 98 0 - 7.1-9.9 HG3 GLU 67 - H HIS 51 far 0 85 0 - 8.4-14.0 Violated in 20 structures by 1.08 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 1 out of 5 assignments used, quality = 0.95: QB ALA 95 + H HIS 51 OK 95 100 95 100 3.3-20.5 1718/3.0=90, 278/75=80, 8174/4.0=74, 1727/4.6=67...(16) QB ALA 95 - H HIS 351 far 5 100 5 - 3.2-57.5 QG ARG 48 - H HIS 51 far 5 99 5 - 5.9-9.5 QB ALA 43 - H HIS 51 far 0 100 0 - 8.6-12.5 QG ARG 66 - H HIS 51 far 0 85 0 - 8.6-12.2 Violated in 4 structures by 0.81 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 HD2 PRO 58 - H TYR 52 far 0 100 0 - 6.0-10.8 HA ALA 63 - H TYR 52 far 0 100 0 - 8.7-13.3 HA GLN 64 - H TYR 52 far 0 73 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 1 out of 13 assignments used, quality = 0.41: HD2 PRO 97 + H TYR 52 OK 41 100 43 95 5.0-23.8 3426/149=59, ~3382=47, 6.4/1727=43, 3423/6.5=35...(7) HA GLU 54 - H TYR 52 far 7 92 8 - 6.4-8.3 HD2 PRO 97 - H TYR 352 far 5 100 5 - 5.1-84.9 HA3 GLY 94 - H TYR 52 far 5 63 8 - 6.1-18.1 HD3 PRO 58 - H TYR 52 far 0 100 0 - 7.0-10.9 HD3 PRO 98 - H TYR 52 far 0 85 0 - 7.2-25.2 HD3 PRO 112 - H TYR 52 far 0 97 0 - 7.4-17.7 HA3 GLY 94 - H TYR 352 far 0 63 0 - 7.4-90.9 HA ARG 48 - H TYR 52 far 0 87 0 - 7.4-12.2 HD3 PRO 98 - H TYR 352 far 0 85 0 - 8.3-86.4 HA ARG 66 - H TYR 52 far 0 90 0 - 8.4-13.9 HA2 GLY 110 - H TYR 52 far 0 100 0 - 9.3-19.1 HA GLU 113 - H TYR 52 far 0 87 0 - 9.9-15.3 Violated in 19 structures by 3.02 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.95: HB2 HIS 51 + H TYR 52 OK 95 96 100 99 2.7-4.3 4.3=73, 3.0/151=70, 782/4.6=39, 2051/792=31...(10) Violated in 7 structures by 0.09 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.99: QB TYR 52 + H TYR 52 OK 99 100 100 99 2.1-2.3 3.4=89, 2.1/62=47, 1713/1727=36, ~41=25...(12) HB3 TRP 72 - H TYR 52 far 0 78 0 - 8.8-19.6 Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.95: QB ALA 95 + H TYR 52 OK 95 100 95 100 1.5-19.5 1727=100, 1718/151=54, 1713/791=53, 8166/2.9=52...(20) QB ALA 95 - H TYR 352 far 5 100 5 - 1.7-59.1 QG ARG 66 - H TYR 52 far 0 85 0 - 6.7-12.3 QG ARG 48 - H TYR 52 far 0 99 0 - 7.7-11.1 QB ALA 43 - H TYR 52 far 0 100 0 - 9.7-14.8 Violated in 1 structures by 0.79 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 2 out of 6 assignments used, quality = 0.64: HG LEU 96 + H TYR 52 OK 42 97 48 91 4.8-19.7 ~1749=52, ~2060=49, 6.8/792=41, 6.2/789=39 HG2 GLN 91 + H TYR 52 OK 38 71 78 70 2.9-23.2 2045/4.3=51, 3310/1727=30, 776/7.6=12 HG LEU 96 - H TYR 352 far 2 97 3 - 5.6-88.3 HG2 GLN 91 - H TYR 352 far 0 71 0 - 6.8-88.4 QB ARG 66 - H TYR 52 far 0 100 0 - 7.7-12.9 HB2 LEU 122 - H TYR 52 far 0 92 0 - 9.9-17.7 Violated in 3 structures by 0.76 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 0 out of 7 assignments used, quality = 0.00: HB3 PRO 97 + H TYR 52 far 12 93 13 - 6.1-25.5 QB GLU 54 + H TYR 52 far 10 100 10 - 6.0-8.6 HB3 PRO 97 + H TYR 352 far 2 93 3 - 6.5-84.4 HG LEU 93 + H TYR 52 far 0 73 0 - 8.2-15.0 HG LEU 68 + H TYR 52 far 0 85 0 - 8.4-15.1 HB3 GLU 60 + H TYR 52 far 0 90 0 - 8.9-12.1 QG PRO 38 + H TYR 52 far 0 71 0 - 9.0-24.5 Violated in 20 structures by 1.51 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 1 assignment used, quality = 0.00: HG3 PRO 58 + H TYR 52 far 0 76 0 - 8.1-11.6 Violated in 20 structures by 4.65 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.95: HA PHE 50 + H HIS 51 OK 95 100 100 95 2.2-2.4 2029=71, 81/75=31, 3.0/140=29, 3.0/781=26...(11) HA GLN 64 - H HIS 51 far 0 73 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 50 + H GLU 53 OK 99 100 100 99 2.5-4.5 262/4.0=72, 60/150=67, 2071/2073=52, 2090/801=44...(6) Violated in 0 structures by 0.00 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.7-2.9 3.0=100 HA2 GLY 57 - H GLU 53 far 4 76 5 - 1.6-7.9 HA THR 56 - H GLU 53 far 0 78 0 - 5.9-8.0 HA GLU 60 - H GLU 53 far 0 99 0 - 6.5-9.4 HA ALA 117 - H GLU 53 far 0 97 0 - 9.4-14.5 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 2.1-2.2 2073=100, 41/150=35, 2084/801=29, 6.1/803=16...(8) HD2 PRO 58 - H GLU 53 far 2 96 3 - 4.6-8.6 HA GLN 64 - H GLU 53 far 0 89 0 - 7.2-11.6 HA ALA 63 - H GLU 53 far 0 100 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.7-3.3 96/3.0=74, 4.4=73, 2.5/803=69, 2.5/802=65...(19) HB3 GLN 64 - H GLU 53 far 5 90 5 - 4.5-9.8 QG GLU 90 - H GLU 53 far 2 89 3 - 4.0-15.3 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 2.5-3.6 4.0=100 HB2 LEU 65 - H GLU 53 far 3 68 5 - 5.2-10.8 QB ARG 123 - H GLU 53 far 0 100 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 2.1-3.6 4.0=87, 1.8/802=70, 2.5/801=61, ~96=31...(14) HG3 PRO 112 - H GLU 53 far 0 81 0 - 9.0-16.7 HB ILE 100 - H GLU 353 far 0 93 0 - 9.8-84.8 Violated in 0 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.65: HB2 ASP 120 + H ASP 120 OK 65 68 100 95 2.1-2.4 1.8/1494=65, 1496=52, 4.3/597=30, 1492/625=15...(11) QB TYR 52 - H ASP 120 far 0 99 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 2 out of 9 assignments used, quality = 0.99: HB VAL 119 + H ASP 120 OK 99 100 100 99 2.2-3.6 3968=61, 2.1/806=54, 2.1/807=49, 3967/599=45...(11) HG2 PRO 58 + H ASP 120 OK 50 96 85 62 1.8-5.2 1755/806=17, 606/807=15, 3890/624=14, 1489/1496=12...(8) QB GLN 107 - H ASP 120 far 0 68 0 - 5.0-12.5 HG2 PRO 97 - H ASP 120 far 0 97 0 - 5.5-15.6 QG GLU 54 - H ASP 120 far 0 98 0 - 7.1-10.9 HG2 PRO 97 - H ASP 420 far 0 97 0 - 7.5-87.6 HG3 GLU 114 - H ASP 120 far 0 100 0 - 9.0-12.6 QB GLN 107 - H ASP 420 far 0 68 0 - 9.6-70.8 HB VAL 119 - H ASP 420 far 0 100 0 - 10.0-86.8 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 2 assignments used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.6-3.8 3981=82, 2.1/807=64, 2.1/3968=63, 3979/599=54...(16) QD2 LEU 87 - H ASP 420 far 0 89 0 - 10.0-44.8 Violated in 1 structures by 0.01 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 2.3-3.9 3970=94, 2.1/806=76, 3969/599=70, 2.1/3968=69...(16) QG1 VAL 119 - H ASP 420 far 0 100 0 - 8.9-55.1 QG2 VAL 88 - H ASP 120 far 0 81 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: QB GLU 54 + H ALA 55 OK 99 100 100 99 2.8-3.6 4.0=79, 2.1/809=71, 2115/2.9=43, ~2113=24...(12) HB3 PRO 97 - H ALA 55 far 0 81 0 - 6.1-21.4 HB3 GLU 60 - H ALA 55 far 0 98 0 - 6.7-9.9 HB3 PRO 97 - H ALA 355 far 0 81 0 - 7.8-91.2 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.91: QG GLU 54 + H ALA 55 OK 91 92 100 99 2.4-4.2 2.1/808=66, 4.4=57, 101/3.6=50, 1344/4.6=28...(14) HG2 PRO 58 - H ALA 55 far 0 87 0 - 5.9-10.6 HG2 PRO 97 - H ALA 55 far 0 100 0 - 7.2-21.4 HG2 PRO 97 - H ALA 355 far 0 100 0 - 7.5-91.3 HB2 GLN 64 - H ALA 55 far 0 100 0 - 7.5-13.5 QG GLU 125 - H ALA 55 far 0 71 0 - 7.7-21.1 HB VAL 119 - H ALA 55 far 0 98 0 - 8.9-12.7 Violated in 18 structures by 0.24 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.73: HB3 GLU 53 + H ALA 55 OK 73 73 100 99 2.8-4.6 ~1709=57, ~1710=47, ~2077=46, 3.0/3905=43...(12) HG2 ARG 123 - H ALA 55 far 0 99 0 - 8.6-16.5 Violated in 0 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.1-2.3 2.9=100 QB ALA 115 - H ALA 55 far 0 63 0 - 9.7-14.3 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 = 0.83: QG2 THR 56 + H ALA 55 OK 83 83 100 100 3.4-4.7 2114/2.9=67, 4.0/153=60, ~8150=46, 2081/810=35...(18) HB3 LEU 62 - H ALA 55 far 0 97 0 - 8.5-14.2 Violated in 3 structures by 0.02 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.5-4.1 2186=96, 3.6/153=75, 2111/3.0=67, 2113/1707=65...(14) HD3 PRO 58 - H THR 56 poor 19 81 28 83 3.7-6.8 2161/63=39, 7.4/818=28, 821/4.6=27, 8.2=21...(6) QA GLY 128 - H THR 56 far 2 100 3 - 4.8-27.0 HD2 PRO 97 - H THR 56 far 0 87 0 - 6.4-18.1 HD2 PRO 97 - H THR 356 far 0 87 0 - 8.3-92.5 HD2 PRO 126 - H THR 56 far 0 93 0 - 8.7-23.5 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.97: QG GLU 53 + H THR 56 OK 97 100 98 100 1.8-5.0 2077/1707=62, 2078/818=54, 2.5/816=53, 2.5/2096=53...(13) QG GLU 90 - H THR 56 far 0 89 0 - 7.1-19.0 HB3 GLN 64 - H THR 56 far 0 90 0 - 8.2-12.0 Violated in 10 structures by 0.26 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 2 out of 4 assignments used, quality = 0.94: HB2 GLU 53 + H THR 56 OK 92 95 98 100 2.0-5.0 2.5/814=71, 2096=67, 1.8/816=64, 1709/1707=51...(14) HB3 GLU 60 + H THR 56 OK 31 87 40 89 4.3-7.6 2233/818=51, 2102/4.1=29, ~2108=27, ~2107=27...(8) QB ARG 123 - H THR 56 far 0 95 0 - 7.8-15.1 HB3 PRO 126 - H THR 56 far 0 100 0 - 9.6-26.1 Violated in 2 structures by 0.04 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.97: HB3 GLU 53 + H THR 56 OK 97 100 98 100 2.4-6.2 2.5/814=83, 1.8/2096=79, 2081/818=66, 2094=59...(13) Violated in 5 structures by 0.19 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.4-3.0 1707=99, 2.9/153=49, 2106/3.0=42, 2077/814=38...(13) Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 1.8-2.6 4.0=84, 111/3.0=70, 2.1/2119=60, 2114/3.6=40...(17) HB3 LEU 62 - H THR 56 far 0 71 0 - 7.9-12.0 Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.04 A): 3 out of 4 assignments used, quality = 0.98: HB THR 56 + H GLY 57 OK 87 97 98 92 3.9-4.5 110/3.6=45, 2.1/827=41, 4.4=33, 2119/4.6=22...(13) HA THR 56 + H GLY 57 OK 59 65 100 90 3.0-3.5 3.6=62, 3.2/827=33, 4.5/826=23, 110/4.4=20...(10) HA ALA 55 + H GLY 57 OK 58 100 73 80 2.9-5.0 2.1/826=43, 2114/4.1=23, 2124=20, 2117/2185=16...(8) HB2 SER 111 - H GLY 57 far 0 60 0 - 9.3-18.1 Violated in 8 structures by 0.06 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 4 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-3.0 2.9=100 HA GLU 53 - H GLY 57 far 5 93 5 - 3.9-6.1 HA GLU 60 - H GLY 57 far 0 100 0 - 6.7-8.0 HA ALA 117 - H GLY 57 far 0 78 0 - 7.7-11.8 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 7 assignments used, quality = 0.99: HA GLU 54 + H GLY 57 OK 96 100 98 99 2.5-3.3 2185=49, 3.4/825=41, 2113/826=39, 2111/3.6=37...(17) HD3 PRO 58 + H GLY 57 OK 85 93 100 91 1.9-4.9 4.8=55, ~2147=39, 859/398=26, 2160/400=24...(10) QA GLY 128 - H GLY 57 far 2 98 3 - 4.5-25.2 HD2 PRO 97 - H GLY 57 far 2 97 3 - 5.1-16.9 HD2 PRO 97 - H GLY 357 far 0 97 0 - 7.1-92.2 HD2 PRO 126 - H GLY 57 far 0 99 0 - 7.6-21.7 HD3 PRO 98 - H GLY 57 far 0 99 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 3 out of 6 assignments used, quality = 0.97: QB GLU 54 + H GLY 57 OK 86 87 100 99 4.0-5.2 2.1/825=63, 2.5/2185=55, 5.2/826=41, 2193/400=29...(15) HB2 GLU 53 + H GLY 57 OK 55 68 85 96 2.7-6.5 2582/827=38, 2.5/823=34, 815/4.6=28, 1709/826=25...(12) HB3 GLU 60 + H GLY 57 OK 49 100 50 98 4.0-7.2 2233/827=57, 3.0/824=54, 862/398=47, 1.8/823=42...(11) QB ARG 123 - H GLY 57 far 0 68 0 - 6.3-13.7 HB3 PRO 126 - H GLY 57 far 0 87 0 - 8.7-24.1 HG LEU 93 - H GLY 57 far 0 100 0 - 9.3-16.8 Violated in 1 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.85: HB2 GLU 60 + H GLY 57 OK 63 87 78 94 3.8-6.1 3.0/824=50, 2236/827=46, 4.1/398=38, 2107/3.6=31...(9) QG GLU 53 + H GLY 57 OK 58 98 60 98 3.3-6.8 1710/826=58, 2078/827=51, 814/4.6=36, 2085/2185=30...(12) QG GLU 90 - H GLY 57 far 0 100 0 - 6.5-18.9 HB3 GLN 64 - H GLY 57 far 0 100 0 - 8.9-12.8 Violated in 17 structures by 0.48 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.83: HG3 GLU 60 + H GLY 57 OK 83 99 85 99 4.4-6.6 2229/827=67, 2105/4.4=55, 2108/3.6=53, 2239/398=50...(10) QG GLU 99 - H GLY 57 far 0 76 0 - 8.0-16.5 QG GLU 99 - H GLY 357 far 0 76 0 - 8.7-67.8 Violated in 19 structures by 1.21 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 1 out of 8 assignments used, quality = 0.75: QG GLU 54 + H GLY 57 OK 75 78 98 98 3.9-5.5 3.4/2185=58, 5.5/826=47, 2.1/822=38, 2190/400=38...(13) HG2 PRO 58 - H GLY 57 far 4 71 5 - 4.0-7.1 HG2 PRO 97 - H GLY 57 far 0 100 0 - 6.6-18.0 HG2 PRO 97 - H GLY 357 far 0 100 0 - 6.7-90.2 QG GLU 125 - H GLY 57 far 0 87 0 - 6.9-19.5 HB VAL 119 - H GLY 57 far 0 90 0 - 7.3-10.0 HB2 GLN 64 - H GLY 57 far 0 100 0 - 8.8-12.1 HB2 PRO 126 - H GLY 57 far 0 68 0 - 9.9-22.8 Violated in 18 structures by 0.36 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 55 + H GLY 57 OK 98 99 100 99 3.8-4.5 8151=53, 2106/3.6=44, 817/4.6=40, 8150/4.4=39...(15) QB ALA 102 - H GLY 57 far 0 99 0 - 9.8-16.4 Violated in 20 structures by 0.48 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 2.0-3.4 4.1=90, 111/3.6=63, 1773/4.6=40, 2.1/819=38...(21) HB3 LEU 62 - H GLY 57 far 0 71 0 - 7.4-11.0 Violated in 0 structures by 0.00 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.2-3.8 3.5=100 HG2 GLU 113 - HE22 GLN 359 far 2 87 3 - 2.0-85.5 HG2 GLU 113 - HE22 GLN 59 far 2 87 3 - 4.3-13.2 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 7.8-13.8 QB GLU 90 - HE22 GLN 59 far 0 96 0 - 8.5-17.0 QB GLU 90 - HE22 GLN 359 far 0 96 0 - 9.3-59.4 Violated in 4 structures by 0.04 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.39 A): 1 out of 6 assignments used, quality = 0.83: HG2 GLN 59 + HE21 GLN 59 OK 83 85 100 98 2.1-4.1 3.5=89, 2206/850=28, 835/165=25, 2.5/848=23...(8) HG2 GLU 113 - HE21 GLN 359 far 2 87 3 - 2.3-83.8 HG2 GLU 113 - HE21 GLN 59 far 2 87 3 - 3.5-13.3 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 7.0-13.8 QB GLU 90 - HE21 GLN 359 far 0 96 0 - 8.3-57.9 QB GLU 90 - HE21 GLN 59 far 0 96 0 - 9.9-17.5 Violated in 15 structures by 0.24 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 2 out of 5 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.7-2.9 3.0=100 HA2 GLY 57 + H GLU 60 OK 38 76 75 67 3.6-5.5 2.9/398=24, 3.7/859=23, 5.7/865=15, 831/4.7=10...(9) HA THR 56 - H GLU 60 far 4 78 5 - 3.3-6.9 HA ALA 117 - H GLU 60 far 0 97 0 - 5.2-10.3 HA GLU 53 - H GLU 60 far 0 100 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 3 out of 5 assignments used, quality = 0.99: HA GLU 60 + H GLN 59 OK 92 100 95 97 4.9-5.6 3.6/162=51, 5.1/837=43, ~2212=27, 6.4=26...(15) HA2 GLY 57 + H GLN 59 OK 87 89 100 98 3.0-4.9 1.8/170=64, 2147/832=56, 3.7/834=51, 5.6/836=34...(11) HA ALA 117 + H GLN 59 OK 24 90 35 76 2.2-7.3 1624/840=47, 868/164=20, 8.0/841=13, 5.4/8120=12...(8) HA THR 56 - H GLN 59 far 3 63 5 - 3.5-8.3 HA GLU 53 - H GLN 59 far 0 99 0 - 7.5-10.4 Violated in 2 structures by 0.03 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 99 100 100 99 2.6-4.0 2.3/836=75, 1.8/834=66, 2181=43, 3.7/170=38...(11) HA TYR 52 - H GLN 59 far 0 100 0 - 5.8-8.9 HA ALA 63 - H GLN 59 far 0 100 0 - 6.2-9.0 HA GLU 114 - H GLN 59 far 0 98 0 - 7.0-10.3 HA GLU 114 - H GLN 359 far 0 98 0 - 9.0-91.0 HA GLN 64 - H GLN 59 far 0 73 0 - 9.5-11.3 Violated in 8 structures by 0.04 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 12 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.7-2.9 2.9=100 HA PRO 112 - H GLN 59 far 2 83 3 - 4.5-12.1 HA ALA 115 - H GLN 59 far 0 76 0 - 7.0-9.3 QA GLY 121 - H GLN 59 far 0 89 0 - 7.0-11.9 HA PRO 112 - H GLN 359 far 0 83 0 - 7.9-86.2 QA GLY 127 - H GLN 59 far 0 99 0 - 8.0-22.4 HA GLN 105 - H GLN 59 far 0 93 0 - 8.4-15.7 HA ALA 115 - H GLN 359 far 0 76 0 - 8.4-89.5 HA LEU 89 - H GLN 359 far 0 73 0 - 8.8-84.4 HA LEU 89 - H GLN 59 far 0 73 0 - 8.9-14.1 HA GLN 91 - H GLN 59 far 0 97 0 - 9.9-15.0 QA GLY 106 - H GLN 359 far 0 99 0 - 9.9-69.5 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 1 out of 12 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.6-3.9 2.3/836=83, 1.8/832=82, 2164=52, 3.7/170=45...(17) HA GLU 113 - H GLN 59 far 7 87 8 - 4.8-11.1 HA GLU 113 - H GLN 359 far 2 87 3 - 4.8-88.8 HA GLU 54 - H GLN 59 far 0 92 0 - 6.0-7.7 HD3 PRO 112 - H GLN 59 far 0 97 0 - 7.2-15.6 HD2 PRO 97 - H GLN 59 far 0 100 0 - 7.6-12.9 HA VAL 104 - H GLN 359 far 0 85 0 - 7.7-88.8 HA3 GLY 94 - H GLN 59 far 0 63 0 - 7.8-15.8 HD2 PRO 97 - H GLN 359 far 0 100 0 - 8.4-89.7 QA GLY 128 - H GLN 59 far 0 78 0 - 8.6-24.4 HA2 GLY 110 - H GLN 59 far 0 100 0 - 9.2-14.9 HA ARG 66 - H GLN 59 far 0 90 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.86: HG2 GLN 59 + H GLN 59 OK 86 87 100 99 1.5-3.9 2.5/837=70, 1.8/2219=50, 2204/2.9=45, 4.9=34...(15) HG2 GLU 113 - H GLN 59 far 0 85 0 - 5.1-14.7 HG2 GLU 113 - H GLN 359 far 0 85 0 - 5.9-86.5 QB GLU 90 - H GLN 59 far 0 95 0 - 7.3-15.7 HG3 GLN 64 - H GLN 59 far 0 100 0 - 8.2-11.0 Violated in 10 structures by 0.09 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.58: HG2 PRO 58 + H GLN 59 OK 58 60 100 96 1.7-3.8 2.3/832=54, 2.3/834=48, 5.0=31, 1.8/2166=28...(15) HG3 GLU 113 - H GLN 359 far 2 99 3 - 4.2-87.1 HG3 GLU 113 - H GLN 59 far 0 99 0 - 6.7-14.2 Violated in 8 structures by 0.12 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 14 assignments used, quality = 0.94: QB GLN 59 + H GLN 59 OK 94 95 100 99 2.0-2.9 3.2=76, 2.5/835=45, 2.5/2219=31, 8137/840=28...(22) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.6-5.5 HB2 PRO 112 - H GLN 59 far 0 71 0 - 6.1-13.3 QG GLU 90 - H GLN 59 far 0 89 0 - 6.3-17.3 HB2 PRO 112 - H GLN 359 far 0 71 0 - 6.5-84.7 HB2 LEU 118 - H GLN 59 far 0 100 0 - 7.8-11.6 HG3 PRO 97 - H GLN 59 far 0 76 0 - 8.2-13.2 QB GLU 114 - H GLN 59 far 0 98 0 - 8.3-10.5 QB GLN 105 - H GLN 59 far 0 63 0 - 8.4-15.6 HB3 GLN 64 - H GLN 59 far 0 87 0 - 8.6-11.4 QB GLU 114 - H GLN 359 far 0 98 0 - 8.7-69.9 HG3 PRO 97 - H GLN 359 far 0 76 0 - 9.1-87.4 QB GLU 85 - H GLN 59 far 0 100 0 - 9.3-17.9 QB GLU 67 - H GLN 59 far 0 100 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 1 out of 6 assignments used, quality = 1.00: HB2 LEU 62 + H GLN 59 OK 100 100 100 100 3.6-4.8 3.0/839=66, 3.1/8308=66, 883/161=63, 2198/2.9=59...(18) HG3 ARG 123 - H GLN 59 far 0 100 0 - 8.2-12.9 HB2 LEU 86 - H GLN 359 far 0 97 0 - 8.6-78.6 HG LEU 89 - H GLN 59 far 0 78 0 - 9.2-16.4 HB2 LEU 86 - H GLN 59 far 0 97 0 - 9.9-21.2 HG3 PRO 109 - H GLN 59 far 0 100 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 62 + H GLN 59 OK 97 99 98 100 3.7-6.1 2.1/8308=77, 3.0/838=67, 884/161=63, ~2196=54...(20) QB ALA 115 - H GLN 59 far 15 99 15 - 5.0-8.3 QB ALA 115 - H GLN 359 far 2 99 3 - 5.1-57.9 Violated in 9 structures by 0.21 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + H GLN 59 OK 99 99 100 100 1.8-4.0 8137/837=80, 2138/3.9=54, 1619/8308=52, 2132/3.9=50...(23) QB ALA 116 - H GLN 359 far 0 99 0 - 9.2-57.9 Violated in 0 structures by 0.00 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.94: QG2 VAL 119 + H GLN 59 OK 94 99 95 100 4.0-6.2 2140/3.9=71, 2131/3.9=70, 2156/834=68, 2145/832=66...(12) HG LEU 65 - H GLN 59 far 0 100 0 - 8.1-11.2 QD2 LEU 87 - H GLN 359 far 0 73 0 - 9.1-48.3 Violated in 14 structures by 0.31 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 2.3-4.5 2196/2.9=88, 2.1/839=84, 1619/840=84, 8308=81...(25) 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 9 assignments used, quality = 0.60: HD3 PRO 58 + HE21 GLN 59 OK 60 65 93 99 1.8-8.4 866/1.7=61, 1.8/846=61, 3.0/848=39, 5.6/165=26...(16) HA GLU 113 - HE21 GLN 59 far 12 97 13 - 2.8-10.5 HA LEU 62 - HE21 GLN 59 far 5 99 5 - 5.5-9.6 HA GLU 113 - HE21 GLN 359 far 5 97 5 - 5.0-86.1 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 6.8-81.7 HA3 GLY 94 - HE21 GLN 59 far 0 100 0 - 7.8-17.7 HD3 PRO 112 - HE21 GLN 59 far 0 87 0 - 7.9-13.6 HA ARG 66 - HE21 GLN 59 far 0 96 0 - 8.5-15.0 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 9.4-15.2 Violated in 8 structures by 0.46 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 10 assignments used, quality = 0.99: HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 2.9-5.1 3.7/829=68, 1316/3.5=65, 867/1.7=61, 5.5=48...(18) HA ALA 116 + HE21 GLN 59 OK 58 81 73 100 2.8-6.6 2.1/850=86, ~856=59, 4.9/849=40, ~1656=29...(15) HA ALA 115 - HE21 GLN 59 far 0 98 0 - 6.6-10.8 HA GLN 105 - HE21 GLN 59 far 0 63 0 - 7.1-17.6 HA ALA 115 - HE21 GLN 359 far 0 98 0 - 7.5-89.2 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 7.7-81.7 QA GLY 127 - HE21 GLN 59 far 0 78 0 - 7.9-20.6 HA ALA 116 - HE21 GLN 359 far 0 81 0 - 8.9-87.3 HA LEU 65 - HE21 GLN 59 far 0 63 0 - 9.7-15.3 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 9.8-16.1 Violated in 6 structures by 0.12 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 3 out of 7 assignments used, quality = 0.97: HA2 GLY 57 + HE21 GLN 59 OK 89 97 93 99 1.8-8.8 3.7/843=68, 2147/846=59, ~399=54, 2128=40...(10) HA ALA 117 + HE21 GLN 59 OK 60 78 78 99 2.0-8.0 2.1/849=88, 1624/850=72, ~855=63, 868/1.7=41...(7) HA GLU 60 + HE21 GLN 59 OK 31 100 35 89 4.1-8.2 6.8/829=37, 5.4/844=31, 6.4/165=28, 5.1/848=26...(8) HA LEU 118 - HE21 GLN 59 far 2 65 3 - 6.1-12.0 HA GLU 53 - HE21 GLN 59 far 0 93 0 - 7.2-13.3 HA LEU 86 - HE21 GLN 359 far 0 60 0 - 8.6-77.0 HA GLU 67 - HE21 GLN 59 far 0 99 0 - 9.1-18.0 Violated in 2 structures by 0.02 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 1 out of 7 assignments used, quality = 0.92: HD2 PRO 58 + HE21 GLN 59 OK 92 100 93 100 1.7-8.3 1.8/843=93, ~866=68, ~2162=62, 832/165=51...(15) HA ALA 63 - HE21 GLN 59 far 7 100 8 - 3.8-11.2 HA GLU 114 - HE21 GLN 59 far 5 98 5 - 3.8-11.1 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 6.7-11.0 HA GLN 64 - HE21 GLN 59 far 0 73 0 - 7.8-14.1 HA GLU 85 - HE21 GLN 359 far 0 76 0 - 8.0-80.1 HA GLU 114 - HE21 GLN 359 far 0 98 0 - 8.9-89.6 Violated in 3 structures by 0.44 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + HE21 GLN 59 far 2 83 3 - 6.5-10.4 Violated in 20 structures by 3.31 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 11 assignments used, quality = 0.90: HB3 PRO 58 + HE21 GLN 59 OK 74 99 75 99 3.3-6.6 2138/850=52, 3.0/843=50, 3.0/846=39, 8254/1.7=37...(18) QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 1.9-4.1 3.9=97, 2.5/829=75, ~867=36, 3.2/165=36...(16) HB2 PRO 112 - HE21 GLN 59 far 2 90 3 - 5.0-13.2 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 5.5-82.0 HB2 GLN 101 - HE21 GLN 59 far 0 71 0 - 7.1-16.6 QB GLN 105 - HE21 GLN 59 far 0 95 0 - 7.1-17.2 HG3 PRO 97 - HE21 GLN 59 far 0 87 0 - 7.9-14.8 HG3 GLN 101 - HE21 GLN 59 far 0 60 0 - 8.4-17.4 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 9.0-15.3 QG PRO 126 - HE21 GLN 59 far 0 93 0 - 9.1-19.9 HB2 GLU 125 - HE21 GLN 59 far 0 76 0 - 9.1-19.2 Violated in 2 structures by 0.01 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.49: QB ALA 117 + HE21 GLN 59 OK 49 95 63 82 3.4-8.1 4.5/850=54, ~868=34, 2.1/845=20, 4.9/844=16 QB ALA 63 - HE21 GLN 59 far 16 93 18 - 2.4-8.8 HB2 LEU 96 - HE21 GLN 59 far 0 98 0 - 7.2-13.3 QG ARG 108 - HE21 GLN 59 far 0 99 0 - 8.3-18.8 HG3 ARG 70 - HE21 GLN 59 far 0 99 0 - 8.4-21.8 QB ALA 117 - HE21 GLN 359 far 0 95 0 - 9.6-58.1 Violated in 12 structures by 1.10 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 116 + HE21 GLN 59 OK 99 99 100 100 1.9-4.6 856/1.7=71, 1658=68, 1622/3.5=50, 8137/3.9=50...(20) QG2 THR 56 - HE21 GLN 59 poor 16 63 25 - 4.1-8.0 QB ALA 116 - HE21 GLN 359 far 0 99 0 - 8.6-55.6 Violated in 8 structures by 0.23 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 10 assignments used, quality = 0.00: QD2 LEU 118 + HE21 GLN 59 far 9 95 10 - 5.7-10.4 QG1 VAL 88 + HE21 GLN 359 far 2 100 3 - 4.9-50.1 QD2 LEU 86 + HE21 GLN 359 far 2 96 3 - 5.6-46.0 QD1 ILE 100 + HE21 GLN 59 far 0 78 0 - 6.8-10.8 QG2 ILE 100 + HE21 GLN 59 far 0 100 0 - 6.9-12.9 QG1 VAL 88 + HE21 GLN 59 far 0 100 0 - 7.3-12.6 HB3 LEU 96 + HE21 GLN 59 far 0 87 0 - 7.7-13.0 QG2 ILE 100 + HE21 GLN 359 far 0 100 0 - 8.2-56.3 QD1 ILE 100 + HE21 GLN 359 far 0 78 0 - 9.0-56.3 QD2 LEU 118 + HE21 GLN 359 far 0 95 0 - 9.5-58.4 Violated in 19 structures by 1.48 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.88: QD1 LEU 62 + HE21 GLN 59 OK 88 90 98 100 1.8-6.1 1619/850=83, 857/1.7=74, 2.1/853=72, 2207/3.5=64...(13) Violated in 10 structures by 0.28 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.22: QD2 LEU 62 + HE21 GLN 59 OK 22 99 23 100 4.2-8.0 1618/850=83, 2.1/852=82, ~857=65, 2195/5.5=46...(12) Violated in 18 structures by 1.85 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 16 assignments used, quality = 0.98: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 1.9-4.3 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 76 81 95 100 3.1-5.6 3.0/866=58, 2138/856=51, 3.9/164=47, ~843=44...(19) HB2 GLU 60 - HE22 GLN 59 poor 17 57 30 - 3.4-9.2 HB2 PRO 112 - HE22 GLN 59 far 5 100 5 - 5.7-12.7 HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 6.1-83.7 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 6.3-10.5 QB GLN 105 - HE22 GLN 59 far 0 100 0 - 6.3-16.8 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 7.0-12.1 QB GLU 114 - HE22 GLN 359 far 0 87 0 - 7.9-69.4 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 8.2-13.2 QB GLU 85 - HE22 GLN 359 far 0 65 0 - 8.5-62.9 QG PRO 126 - HE22 GLN 59 far 0 63 0 - 8.8-19.8 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 8.9-15.5 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 9.1-87.3 QB GLU 67 - HE22 GLN 59 far 0 68 0 - 9.5-16.7 QB GLU 85 - HE22 GLN 59 far 0 65 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 1 out of 5 assignments used, quality = 0.42: QB ALA 117 + HE22 GLN 59 OK 42 63 75 90 1.8-7.6 4.5/856=58, 2.1/868=51, ~845=17, 5.8/965=16...(9) HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 7.5-12.1 HB3 LEU 118 - HE22 GLN 359 far 0 63 0 - 8.4-86.4 QB ALA 117 - HE22 GLN 359 far 0 63 0 - 8.5-57.1 HB3 LYS 80 - HE22 GLN 59 far 0 100 0 - 9.8-25.9 Violated in 15 structures by 0.87 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 116 + HE22 GLN 59 OK 99 99 100 100 1.8-4.0 850/1.7=77, 1622/3.5=53, 8137/3.9=52, 1656=46...(20) QG2 THR 56 - HE22 GLN 59 poor 19 63 30 - 3.9-8.6 QB ALA 116 - HE22 GLN 359 far 0 99 0 - 7.7-57.1 Violated in 1 structures by 0.01 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 62 + HE22 GLN 59 OK 97 100 98 100 2.0-5.5 1619/856=79, 852/1.7=67, 2196/867=57, ~853=52...(15) Violated in 5 structures by 0.08 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.4-3.6 3.6=100 HA PRO 112 - H GLU 60 far 2 95 3 - 5.4-14.3 HB3 SER 111 - H GLU 60 far 0 65 0 - 7.4-14.8 QA GLY 127 - H GLU 60 far 0 100 0 - 7.5-24.6 HA PHE 92 - H GLU 60 far 0 68 0 - 8.7-11.7 QA GLY 121 - H GLU 60 far 0 97 0 - 9.3-14.2 HA PHE 92 - H GLU 360 far 0 68 0 - 9.6-86.1 HA GLN 91 - H GLU 60 far 0 100 0 - 9.6-15.6 HA PRO 112 - H GLU 360 far 0 95 0 - 9.9-88.1 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 1 out of 8 assignments used, quality = 0.96: HD3 PRO 58 + H GLU 60 OK 96 99 100 97 4.1-6.0 834/4.7=59, 4.8/398=47, 7.1/2212=34, 2162/6.6=32...(9) HA GLU 113 - H GLU 60 far 4 71 5 - 6.2-13.5 HA GLU 54 - H GLU 60 far 0 99 0 - 6.6-8.2 HA GLU 113 - H GLU 360 far 0 71 0 - 7.2-90.7 QA GLY 128 - H GLU 60 far 0 92 0 - 7.5-26.6 HD3 PRO 112 - H GLU 60 far 0 89 0 - 8.6-17.6 HD2 PRO 97 - H GLU 60 far 0 100 0 - 8.8-14.0 HD2 PRO 97 - H GLU 360 far 0 100 0 - 9.7-89.9 Violated in 13 structures by 0.50 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.90: HG2 GLU 60 + H GLU 60 OK 73 73 100 100 2.6-4.6 3.0/862=61, 1.8/2239=57, 2245=49, 2227/3.0=42...(18) HG3 GLU 60 + H GLU 60 OK 63 63 100 100 1.9-4.6 3.0/862=61, 1.8/2245=58, 2239=41, 3.0/2250=35...(18) HB2 PRO 58 - H GLU 60 far 5 97 5 - 4.8-6.5 HG2 GLN 101 - H GLU 60 far 0 99 0 - 8.8-16.2 QG GLN 105 - H GLU 60 far 0 87 0 - 8.8-18.1 HG2 GLU 67 - H GLU 60 far 0 99 0 - 9.4-14.2 Violated in 20 structures by 0.39 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 10 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 97 98 100 98 2.1-2.7 1.8/862=62, 2250=45, 138/2245=32, 3.0/2239=30...(18) QB GLN 59 + H GLU 60 OK 93 99 100 94 1.9-3.4 2212=58, 2.5/2220=28, 837/4.7=23, 2.5/2224=22...(15) HB2 PRO 112 - H GLU 60 far 0 85 0 - 6.1-15.2 HB3 GLN 64 - H GLU 60 far 0 73 0 - 6.9-9.8 QG GLU 90 - H GLU 60 far 0 76 0 - 6.9-18.0 HB2 PRO 112 - H GLU 360 far 0 85 0 - 7.9-86.6 QB GLU 67 - H GLU 60 far 0 100 0 - 8.9-13.4 QB GLU 85 - H GLU 60 far 0 99 0 - 9.3-19.1 HG3 PRO 97 - H GLU 60 far 0 89 0 - 9.4-14.4 QB GLU 114 - H GLU 60 far 0 100 0 - 10.0-12.6 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 7 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 99 2.1-3.1 2251=71, 1.8/2250=39, 3.0/2245=35, 3.0/2239=34...(22) QB GLU 54 - H GLU 60 far 0 73 0 - 5.4-9.5 HB2 GLU 53 - H GLU 60 far 0 83 0 - 6.1-10.6 HG LEU 93 - H GLU 60 far 0 100 0 - 6.1-16.7 HB2 GLU 113 - H GLU 360 far 0 76 0 - 6.6-90.6 QB ARG 123 - H GLU 60 far 0 83 0 - 7.9-15.5 HB2 GLU 113 - H GLU 60 far 0 76 0 - 8.4-13.7 Violated in 0 structures by 0.00 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 63 + H GLU 60 OK 98 99 100 99 3.8-5.2 2225/3.0=84, 2234/862=61, ~389=38, 5.9/175=34...(8) HB2 LEU 96 - H GLU 60 far 0 96 0 - 9.0-14.1 QG ARG 108 - H GLU 60 far 0 63 0 - 9.9-19.1 Violated in 12 structures by 0.28 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 + H GLU 60 far 3 100 3 - 6.1-8.9 QB ALA 115 + H GLU 60 far 0 63 0 - 6.9-10.2 QB ALA 115 + H GLU 360 far 0 63 0 - 7.5-59.5 Violated in 20 structures by 2.90 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 56 + H GLU 60 OK 100 100 100 100 2.3-4.2 1776=99, 2233/862=68, 894/172=61, 2229/2239=58...(12) Violated in 0 structures by 0.00 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 1 out of 13 assignments used, quality = 0.87: HD3 PRO 58 + HE22 GLN 59 OK 87 95 93 100 2.5-6.9 843/1.7=73, 2162=58, ~846=53, 4.8/399=44...(15) HA GLU 113 - HE22 GLN 59 far 17 100 18 - 2.6-9.6 HA GLU 113 - HE22 GLN 359 far 5 100 5 - 4.9-87.8 HA LEU 62 - HE22 GLN 59 far 4 81 5 - 5.4-9.8 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 6.4-10.8 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 7.4-83.4 HA3 GLY 94 - HE22 GLN 59 far 0 93 0 - 7.5-17.7 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 7.8-14.6 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 7.9-14.3 HA2 GLY 110 - HE22 GLN 59 far 0 89 0 - 7.9-15.9 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 8.0-11.8 HA VAL 104 - HE22 GLN 359 far 0 100 0 - 9.5-89.9 HA ARG 66 - HE22 GLN 59 far 0 100 0 - 9.7-14.3 Violated in 5 structures by 0.25 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 11 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.4-5.1 2203/3.5=76, 2204/3.5=73, 2.9/164=61, 5.5=57...(18) HA PRO 112 - HE22 GLN 59 far 8 83 10 - 4.7-11.8 HA ALA 115 - HE22 GLN 59 far 2 76 3 - 6.1-10.3 HA GLN 105 - HE22 GLN 59 far 0 93 0 - 6.1-17.0 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 6.2-11.2 HA ALA 115 - HE22 GLN 359 far 0 76 0 - 6.6-90.0 HA PRO 112 - HE22 GLN 359 far 0 83 0 - 7.6-85.2 QA GLY 127 - HE22 GLN 59 far 0 99 0 - 7.7-21.6 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 7.9-83.4 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 9.2-15.1 QA GLY 106 - HE22 GLN 59 far 0 99 0 - 9.6-17.5 Violated in 2 structures by 0.04 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 2 out of 5 assignments used, quality = 0.83: HA ALA 117 + HE22 GLN 59 OK 77 100 78 99 1.8-7.4 2.1/855=80, 1624/856=67, ~849=63, 845/1.7=17...(11) HA GLU 60 + HE22 GLN 59 OK 29 90 38 86 4.3-8.7 5.4/867=44, 6.4/164=33, 134/3.9=20, 8.5=18...(9) HA THR 56 - HE22 GLN 59 far 5 93 5 - 2.7-11.2 HA GLU 53 - HE22 GLN 59 far 0 99 0 - 7.6-13.7 HA GLU 67 - HE22 GLN 59 far 0 65 0 - 9.9-17.8 Violated in 6 structures by 0.06 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.66: QE PHE 92 + H ALA 61 OK 66 95 70 99 3.6-13.0 110/872=58, 109/871=57, 158/2.9=46, 187/177=46...(12) QD PHE 50 - H ALA 61 far 5 96 5 - 6.0-8.3 QE PHE 92 - H ALA 361 far 2 95 3 - 3.8-70.3 HD2 HIS 51 - H ALA 61 far 0 100 0 - 7.8-13.2 Violated in 19 structures by 1.35 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.86: HE22 GLN 64 + H ALA 61 OK 65 71 98 94 3.8-6.0 1770/894=51, 925/4.1=42, 923/5.0=39, ~185=32...(7) QD TYR 52 + H ALA 61 OK 60 60 100 100 3.8-5.6 1665/2.9=90, 2.2/871=78, ~233=63, ~1664=59...(7) Violated in 0 structures by 0.00 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 52 + H ALA 61 OK 97 100 98 100 3.1-5.1 233/2.9=94, 46/872=66, ~244=60, 236/894=59...(8) Violated in 5 structures by 0.07 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H ALA 61 OK 94 95 100 100 3.2-4.6 1605/2.9=79, 3.5/162=57, 875/177=54, 46/871=53...(10) 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 2.9=100 HB THR 56 - H ALA 61 far 8 85 10 - 4.3-6.5 HB2 SER 111 - H ALA 61 far 0 100 0 - 8.0-13.6 HA3 GLY 110 - H ALA 61 far 0 60 0 - 8.9-17.3 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 5 assignments used, quality = 0.00: HA THR 56 + H LEU 62 far 0 60 0 - 6.5-9.4 HB2 SER 111 + H LEU 62 far 0 65 0 - 6.7-11.8 HB THR 56 + H LEU 62 far 0 99 0 - 6.9-8.8 HA ALA 55 + H LEU 62 far 0 100 0 - 7.7-12.1 HA3 GLY 110 + H LEU 62 far 0 100 0 - 8.5-15.0 Violated in 20 structures by 2.90 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H LEU 62 OK 94 95 100 100 2.2-4.4 1605/882=85, 872/177=72, 3.5/161=59, 5.3/877=52...(12) Violated in 0 structures by 0.00 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 2 out of 6 assignments used, quality = 1.00: HA ALA 63 + H LEU 62 OK 100 100 100 100 4.7-5.3 3.0/176=81, 2320=51, 2.1/1697=40, 6.0/883=32...(19) HA TYR 52 + H LEU 62 OK 29 100 73 40 3.5-7.0 2071/78=20, 978/875=12, 2070/187=7, 2345=5 HD2 PRO 58 - H LEU 62 far 10 96 10 - 5.4-7.5 HA GLN 64 - H LEU 62 far 0 89 0 - 6.5-7.3 HA GLU 85 - H LEU 62 far 0 57 0 - 7.5-15.9 HA GLU 114 - H LEU 62 far 0 90 0 - 8.3-11.8 Violated in 14 structures by 0.26 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 1 out of 7 assignments used, quality = 0.96: HA GLN 59 + H LEU 62 OK 96 97 100 100 3.1-4.7 2215=45, 3.6/175=41, 2196/889=38, 2.9/161=36...(19) HA PRO 112 - H LEU 62 far 17 95 18 - 4.5-13.4 HA PHE 92 - H LEU 362 far 0 68 0 - 5.7-88.2 HA PHE 92 - H LEU 62 far 0 68 0 - 5.8-13.2 HB3 SER 111 - H LEU 62 far 0 65 0 - 5.9-12.0 HA PRO 112 - H LEU 362 far 0 95 0 - 7.6-90.1 HA GLN 91 - H LEU 62 far 0 100 0 - 9.3-11.9 Violated in 12 structures by 0.32 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 12 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.8-2.9 3.0=100 HA GLU 113 - H LEU 62 far 10 100 10 - 4.5-11.4 HD3 PRO 58 - H LEU 62 far 0 83 0 - 5.5-7.2 HA GLU 113 - H LEU 362 far 0 100 0 - 6.3-91.7 HD3 PRO 112 - H LEU 62 far 0 97 0 - 6.9-14.2 HA ARG 66 - H LEU 62 far 0 100 0 - 7.0-9.7 HD2 PRO 97 - H LEU 62 far 0 76 0 - 7.6-16.7 HD2 PRO 97 - H LEU 362 far 0 76 0 - 7.8-86.2 HD3 PRO 112 - H LEU 362 far 0 97 0 - 9.1-88.4 HA2 GLY 110 - H LEU 62 far 0 73 0 - 9.4-14.2 HA VAL 104 - H LEU 362 far 0 100 0 - 9.8-85.4 HA3 GLY 94 - H LEU 62 far 0 99 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + H LEU 62 OK 100 100 100 100 3.8-6.2 1.8/880=96, 2329/3.6=75, 895/176=74, 2326/5.9=52...(16) HB3 ASP 120 - H LEU 62 far 0 100 0 - 7.7-12.7 Violated in 4 structures by 0.11 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 1 out of 6 assignments used, quality = 0.34: HG3 GLN 64 + H LEU 62 OK 34 71 50 96 4.4-7.6 1.8/879=55, 2349/3.6=46, 3.5/188=23, 3.5/388=22...(14) HG3 GLN 59 - H LEU 62 far 17 99 18 - 5.0-7.5 HG2 GLU 113 - H LEU 62 far 12 99 13 - 3.8-12.2 HG2 GLU 113 - H LEU 362 far 2 99 3 - 5.8-90.3 QB GLU 90 - H LEU 62 far 2 93 3 - 4.3-13.3 QG GLN 107 - H LEU 62 far 0 85 0 - 10.0-15.4 Violated in 19 structures by 1.41 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 2 out of 12 assignments used, quality = 0.97: QB GLN 59 + H LEU 62 OK 91 99 93 100 4.4-5.6 2.5/877=73, 2214=51, 2212/175=50, 837/161=45...(15) HB2 GLU 60 + H LEU 62 OK 70 98 73 99 4.2-5.8 4.1/177=57, 4.1/175=45, 5.6/882=34, 5.7/877=31...(18) HB2 PRO 112 - H LEU 62 poor 18 85 25 87 4.4-14.6 8210/888=56, 3792/889=41, 3793/887=21, 159/187=9...(10) HB3 GLN 64 - H LEU 62 poor 15 73 20 - 5.0-7.9 HB2 PRO 112 - H LEU 362 far 2 85 3 - 5.4-88.6 QG GLU 90 - H LEU 62 far 2 76 3 - 4.2-14.8 QB GLU 85 - H LEU 62 far 0 99 0 - 6.4-16.0 QB GLU 67 - H LEU 62 far 0 100 0 - 6.6-10.3 HG3 PRO 97 - H LEU 62 far 0 89 0 - 8.8-17.3 QB GLU 114 - H LEU 62 far 0 100 0 - 9.1-11.2 HB2 LEU 118 - H LEU 62 far 0 100 0 - 9.4-13.9 HG3 PRO 97 - H LEU 362 far 0 89 0 - 9.8-83.9 Violated in 20 structures by 0.34 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 8 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 99 2.3-3.0 3.6=65, 2.9/177=50, 1671/175=26, 1595/888=25...(27) HB3 PRO 112 - H LEU 62 far 0 97 0 - 4.9-14.8 HB3 GLU 113 - H LEU 362 far 0 81 0 - 6.3-91.4 HB3 GLU 113 - H LEU 62 far 0 81 0 - 6.3-11.3 HG LEU 96 - H LEU 62 far 0 76 0 - 6.6-12.6 HB3 PRO 112 - H LEU 362 far 0 97 0 - 6.6-87.9 HG LEU 96 - H LEU 362 far 0 76 0 - 6.9-89.6 HB3 PRO 109 - H LEU 62 far 0 97 0 - 9.7-15.3 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 8 assignments used, quality = 0.99: HB2 LEU 62 + H LEU 62 OK 99 99 100 100 2.0-2.5 1.8/885=66, 3.0/884=50, 4.0=49, 899/176=43...(18) HG LEU 89 - H LEU 62 far 0 63 0 - 5.9-14.7 QB LEU 84 - H LEU 62 far 0 100 0 - 7.9-16.5 QD LYS 80 - H LEU 62 far 0 87 0 - 8.3-22.3 HB2 LEU 86 - H LEU 62 far 0 100 0 - 8.3-18.8 HG LEU 89 - H LEU 362 far 0 63 0 - 8.6-88.0 HB2 LEU 86 - H LEU 362 far 0 100 0 - 9.4-82.5 HG2 ARG 70 - H LEU 62 far 0 92 0 - 9.7-18.2 Violated in 0 structures by 0.00 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 62 + H LEU 62 OK 99 100 100 99 2.3-4.5 2.1/888=49, 3.0/883=49, 3.0/885=48, 2.1/889=47...(21) QB ALA 115 - H LEU 62 far 0 95 0 - 5.3-8.8 HB3 LEU 93 - H LEU 62 far 0 76 0 - 7.5-14.0 QB ALA 115 - H LEU 362 far 0 95 0 - 8.2-56.7 Violated in 10 structures by 0.43 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 3.0-3.6 1.8/883=73, 4.0=54, 3.0/884=54, 901/176=43...(19) HB3 LEU 65 - H LEU 62 poor 19 85 23 - 3.8-7.7 HB3 LEU 89 - H LEU 62 far 0 100 0 - 5.7-14.4 HB3 LEU 89 - H LEU 362 far 0 100 0 - 6.2-87.4 HB3 LEU 86 - H LEU 62 far 0 99 0 - 9.0-18.2 Violated in 17 structures by 0.19 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 0 out of 12 assignments used, quality = 0.00: QG1 VAL 88 + H LEU 62 far 12 98 13 - 3.6-13.1 QG1 VAL 88 + H LEU 362 far 5 98 5 - 5.2-55.6 QD1 LEU 93 + H LEU 62 far 2 85 3 - 5.2-12.3 HB3 LEU 96 + H LEU 62 far 0 100 0 - 6.9-12.9 QD2 LEU 86 + H LEU 62 far 0 68 0 - 7.4-15.8 QD1 LEU 93 + H LEU 362 far 0 85 0 - 7.9-58.3 QD2 LEU 86 + H LEU 362 far 0 68 0 - 8.2-51.5 QD2 LEU 118 + H LEU 62 far 0 100 0 - 8.3-11.1 QG2 ILE 100 + H LEU 62 far 0 90 0 - 8.6-16.0 QG2 ILE 100 + H LEU 362 far 0 90 0 - 8.7-51.9 QD1 LEU 118 + H LEU 62 far 0 90 0 - 9.2-10.7 HB3 LEU 96 + H LEU 362 far 0 100 0 - 9.6-89.9 Violated in 19 structures by 1.67 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.93: QD1 LEU 65 + H LEU 62 OK 93 96 98 100 3.3-5.8 1598/882=71, 2361/888=64, 2280/884=60, 271/78=37...(28) QD2 LEU 89 - H LEU 62 far 2 63 3 - 5.7-12.5 QD1 LEU 87 - H LEU 62 far 0 68 0 - 7.1-13.9 QD2 LEU 89 - H LEU 362 far 0 63 0 - 7.4-58.1 QD1 LEU 84 - H LEU 62 far 0 68 0 - 8.6-16.2 Violated in 4 structures by 0.07 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 2.4-4.4 2.1/884=81, 2.1/889=66, 3.1/883=64, 3.1/885=62...(31) Violated in 13 structures by 0.21 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 2.3-4.0 2.1/884=84, 2.1/888=72, 2304=70, 3.1/883=67...(26) Violated in 5 structures by 0.04 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 3 out of 5 assignments used, quality = 0.92: HG2 GLU 60 + H ALA 61 OK 73 73 100 99 2.7-4.6 5.0=54, 3.0/2252=48, 2227/3.6=46, 138/4.1=46...(12) HG3 GLU 60 + H ALA 61 OK 62 63 100 99 2.4-4.2 5.0=54, 1765/894=50, 3.0/2252=48, 3.0/2249=45...(12) HB2 PRO 58 + H ALA 61 OK 23 97 25 96 5.1-6.7 2.3/872=62, 3.9/162=45, ~1605=39, 156/869=32...(8) HG2 GLU 67 - H ALA 61 far 0 99 0 - 8.9-12.9 QG GLN 105 - H ALA 61 far 0 87 0 - 9.6-17.6 Violated in 0 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 2 out of 10 assignments used, quality = 1.00: HB2 GLU 60 + H ALA 61 OK 99 100 100 99 2.0-4.0 4.1=59, 1.8/2252=48, 4.1/172=41, 2465/894=37...(15) QB GLN 59 + H ALA 61 OK 69 95 78 95 3.7-5.4 2212/172=46, 837/162=40, 2214/177=28, 5.4/872=21...(15) QG GLU 90 - H ALA 61 far 2 89 3 - 4.7-16.8 HB3 GLN 64 - H ALA 61 far 0 87 0 - 5.4-8.2 HB2 PRO 112 - H ALA 61 far 0 71 0 - 6.3-16.7 HB2 PRO 112 - H ALA 361 far 0 71 0 - 7.9-88.3 QB GLU 67 - H ALA 61 far 0 100 0 - 8.1-11.4 HG3 PRO 97 - H ALA 61 far 0 76 0 - 8.4-17.0 QB GLU 85 - H ALA 61 far 0 100 0 - 8.5-18.3 HG3 PRO 97 - H ALA 361 far 0 76 0 - 9.5-86.2 Violated in 5 structures by 0.04 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.2 2.9=100 HB3 PRO 112 - H ALA 61 far 0 97 0 - 6.7-17.0 HB3 GLU 113 - H ALA 61 far 0 81 0 - 8.0-13.5 HB3 GLU 113 - H ALA 361 far 0 81 0 - 8.1-92.8 HG LEU 96 - H ALA 61 far 0 76 0 - 8.3-13.0 HG LEU 96 - H ALA 361 far 0 76 0 - 8.3-91.7 HB3 PRO 112 - H ALA 361 far 0 97 0 - 9.2-87.6 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 + H ALA 61 far 0 100 0 - 5.5-8.1 QB ALA 115 + H ALA 61 far 0 63 0 - 6.2-10.5 QB ALA 115 + H ALA 361 far 0 63 0 - 8.7-58.6 Violated in 20 structures by 2.82 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.94: QG2 THR 56 + H ALA 61 OK 94 95 100 99 1.7-4.1 1768/2.9=60, 2233/4.1=44, 2465/4.1=44, 1776/172=42...(14) HB3 LEU 62 - H ALA 61 far 2 87 3 - 5.3-6.4 HG3 GLN 91 - H ALA 61 far 0 89 0 - 8.4-14.6 HG3 GLN 91 - H ALA 361 far 0 89 0 - 9.6-84.3 Violated in 1 structures by 0.01 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 64 + H ALA 63 OK 100 100 100 100 3.1-5.0 907/180=86, 2326/900=83, 879/176=57, 2340/202=51...(13) HB3 ASP 120 - H ALA 63 far 0 100 0 - 8.9-15.0 HG2 GLN 71 - H ALA 63 far 0 89 0 - 9.6-16.2 Violated in 1 structures by 0.00 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 113 + H ALA 63 far 16 92 18 - 2.8-12.9 HG3 GLN 59 + H ALA 63 far 7 100 8 - 4.9-7.4 HG2 GLU 113 + H ALA 363 far 2 92 3 - 5.4-91.8 QB GLU 90 + H ALA 63 far 2 81 3 - 5.5-13.7 Violated in 19 structures by 1.42 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 4 out of 11 assignments used, quality = 0.95: QB GLN 59 + H ALA 63 OK 79 99 93 86 4.2-5.7 2214/176=42, 5.1/389=40, 2.5/2216=34, 891/178=26 HB2 GLU 60 + H ALA 63 OK 55 98 58 98 5.0-6.0 3.0/389=71, 4.1/178=55, ~2234=43, ~2225=30...(12) HB3 GLN 64 + H ALA 63 OK 31 73 43 99 4.5-6.4 3.8/180=60, 3.0/895=46, 4.3/202=37, 5.8/900=34...(19) HB2 PRO 112 + H ALA 63 OK 21 85 33 75 3.2-15.2 8210/904=45, 3792/905=36, 3793/906=18, 3801/3.6=7 QB GLU 67 - H ALA 63 far 7 100 8 - 4.9-9.2 QB GLU 85 - H ALA 63 far 2 99 3 - 5.3-16.4 HB2 PRO 112 - H ALA 363 far 0 85 0 - 6.2-90.0 QG GLU 90 - H ALA 63 far 0 76 0 - 6.2-15.4 QB GLU 114 - H ALA 63 far 0 100 0 - 8.5-12.3 QB GLU 85 - H ALA 363 far 0 99 0 - 8.6-68.5 QB PRO 75 - H ALA 63 far 0 63 0 - 9.4-17.3 Violated in 12 structures by 0.18 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 9 assignments used, quality = 0.98: HB2 LEU 62 + H ALA 63 OK 98 99 100 99 2.5-3.6 1.8/901=68, 1878=57, 883/176=55, 3.1/8311=37...(10) HG LEU 89 - H ALA 63 far 0 63 0 - 5.5-15.1 QD LYS 80 - H ALA 63 far 0 87 0 - 7.3-21.7 QB LEU 84 - H ALA 63 far 0 100 0 - 7.3-16.1 HG2 ARG 70 - H ALA 63 far 0 92 0 - 8.2-16.5 HG LEU 89 - H ALA 363 far 0 63 0 - 8.9-89.4 HB2 LEU 86 - H ALA 63 far 0 100 0 - 9.0-18.6 HB2 LEU 86 - H ALA 363 far 0 100 0 - 9.5-83.8 QB LEU 84 - H ALA 363 far 0 100 0 - 9.8-65.5 Violated in 1 structures by 0.01 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 3 assignments used, quality = 0.91: QB ALA 63 + H ALA 63 OK 91 95 100 97 2.0-2.3 2.9=80, 911/180=34, 2225/389=29, 1697/176=15...(13) QG ARG 66 - H ALA 63 far 11 60 18 - 2.8-6.2 HB2 LEU 96 - H ALA 63 far 0 87 0 - 9.3-13.9 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 5 assignments used, quality = 0.97: HB3 LEU 62 + H ALA 63 OK 97 98 100 99 3.0-4.3 1.8/899=76, 885/176=56, 2296=46, 3.1/8311=40...(11) HB3 LEU 65 - H ALA 63 poor 19 68 28 - 4.3-7.6 HB3 LEU 89 - H ALA 63 far 2 97 3 - 4.9-14.9 HB3 LEU 89 - H ALA 363 far 0 97 0 - 6.6-88.7 HB3 LEU 86 - H ALA 63 far 0 92 0 - 9.3-18.3 Violated in 15 structures by 0.26 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 2.9-4.9 2311=80, 3.1/899=78, 3.1/901=76, 2.1/8311=74...(20) QD1 LEU 73 - H ALA 63 far 0 97 0 - 9.6-13.1 QD1 LEU 73 - H ALA 363 far 0 97 0 - 9.9-51.5 Violated in 13 structures by 0.13 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 1.8-4.9 8311=98, 3.1/899=78, 3.1/901=76, 2.1/904=74...(17) Violated in 10 structures by 0.13 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.87: QD1 LEU 65 + H ALA 63 OK 87 90 98 99 3.1-6.2 2361/904=59, 4.7/202=51, 1598/6.2=39, 2368/3.6=29...(14) QD2 LEU 89 - H ALA 63 far 5 100 5 - 5.2-12.5 QD1 LEU 87 - H ALA 63 far 0 100 0 - 6.8-13.7 QD1 LEU 84 - H ALA 63 far 0 100 0 - 7.5-15.6 QD2 LEU 89 - H ALA 363 far 0 100 0 - 8.4-59.3 Violated in 4 structures by 0.14 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.5-2.6 1.8/908=70, 2339=63, 3.0/909=58, 159/3.0=52...(23) HG2 GLN 71 - H GLN 64 far 0 89 0 - 8.5-16.4 QB PRO 40 - H GLN 64 far 0 95 0 - 9.4-16.5 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 7 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 1.9-4.0 2351=92, 1.8/907=74, 2334/909=63, 1339/3.0=57...(22) HG2 GLU 113 - H GLN 64 far 5 96 5 - 4.4-14.0 QB GLU 90 - H GLN 64 far 0 99 0 - 5.7-13.7 HG3 GLN 59 - H GLN 64 far 0 63 0 - 6.5-10.0 HG2 GLN 59 - H GLN 64 far 0 71 0 - 7.3-10.1 HG2 GLU 113 - H GLN 364 far 0 96 0 - 7.6-91.6 HG3 GLN 71 - H GLN 64 far 0 63 0 - 9.7-16.8 Violated in 6 structures by 0.08 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 7 assignments used, quality = 1.00: HB2 GLN 64 + H GLN 64 OK 100 100 100 100 2.4-3.6 2343=68, 1.8/910=56, 2334/908=48, 3.0/907=46...(24) HB2 LEU 89 - H GLN 64 far 0 83 0 - 5.4-16.5 QG GLU 54 - H GLN 64 far 0 78 0 - 5.8-13.2 HG2 PRO 58 - H GLN 64 far 0 71 0 - 8.5-11.2 HG3 GLU 85 - H GLN 64 far 0 65 0 - 8.9-19.3 HB2 LEU 89 - H GLN 364 far 0 83 0 - 9.4-92.5 HG3 GLU 114 - H GLN 64 far 0 90 0 - 9.7-16.5 Violated in 7 structures by 0.12 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.23 A): 2 out of 10 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 2.3-3.6 1.8/909=71, 3.8=60, 2335/908=48, 3.0/907=47...(26) QB GLU 67 + H GLN 64 OK 22 92 33 74 3.8-7.9 2466/3.0=22, ~2453=17, ~2454=14, 2347=14...(14) HB2 GLU 60 - H GLN 64 far 0 97 0 - 4.8-7.2 QB GLN 59 - H GLN 64 far 0 65 0 - 5.2-7.7 QG GLU 53 - H GLN 64 far 0 90 0 - 5.4-9.2 QB GLU 85 - H GLN 64 far 0 93 0 - 5.9-16.6 HB2 LEU 68 - H GLN 64 far 0 68 0 - 6.3-10.5 QG GLU 90 - H GLN 64 far 0 100 0 - 6.9-15.4 QB GLU 85 - H GLN 364 far 0 93 0 - 8.7-70.5 QB GLN 71 - H GLN 64 far 0 100 0 - 9.0-16.0 Violated in 14 structures by 0.17 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 2.1-3.0 3.6=64, 900/180=49, 2326/907=29, 2.1/393=26...(23) HG3 ARG 70 - H GLN 64 far 0 63 0 - 9.3-15.3 Violated in 5 structures by 0.02 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.97: HG2 GLN 64 + HE21 GLN 64 OK 97 100 100 97 2.1-3.7 3.5=88, 2321/917=24, 159/396=24, 3.0/915=21...(9) HG2 GLN 71 - HE21 GLN 64 far 0 73 0 - 9.5-19.0 Violated in 6 structures by 0.05 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.3-4.1 3.5=100 QB GLU 90 - HE21 GLN 64 far 0 100 0 - 6.0-16.3 HG2 GLU 113 - HE21 GLN 64 far 0 99 0 - 7.0-17.1 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 7.2-11.0 HG2 GLU 113 - HE21 GLN 364 far 0 99 0 - 10.0-93.5 Violated in 5 structures by 0.07 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.88: HG3 GLU 60 + HE21 GLN 64 OK 88 93 95 99 1.8-4.9 923/1.7=66, 1.8/2242=61, 2238=60, 3.0/916=44...(12) HG2 GLU 67 - HE21 GLN 64 far 2 99 3 - 5.1-10.8 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 8.6-11.2 Violated in 4 structures by 0.13 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.05 A): 2 out of 9 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.9-4.4 3.0/912=72, 2335/3.5=72, 4.6=69, 3.0/396=40...(10) HB2 GLU 60 + HE21 GLN 64 OK 82 97 85 100 1.9-6.3 1.8/916=70, 3.0/914=67, 138/2242=61, ~925=48...(12) QG GLU 53 - HE21 GLN 64 poor 15 90 35 49 4.0-8.9 2078/919=38, 924/1.7=10, 2103/185=8 QB GLU 67 - HE21 GLN 64 far 2 92 3 - 4.2-10.5 QB GLN 59 - HE21 GLN 64 far 2 65 3 - 5.0-8.7 QG GLU 90 - HE21 GLN 64 far 0 100 0 - 6.7-17.8 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 8.4-12.9 QB GLN 71 - HE21 GLN 64 far 0 100 0 - 9.0-18.4 QB GLU 85 - HE21 GLN 64 far 0 93 0 - 9.4-19.7 Violated in 4 structures by 0.06 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.27 A): 1 out of 6 assignments used, quality = 0.90: HB3 GLU 60 + HE21 GLN 64 OK 90 100 90 100 1.8-5.8 3.0/914=73, 3.0/2242=65, 2233/919=47, 925/1.7=46...(12) QB GLU 54 - HE21 GLN 64 far 2 97 3 - 3.4-13.1 HB2 GLU 113 - HE21 GLN 64 far 0 97 0 - 9.3-16.1 QB ARG 70 - HE21 GLN 64 far 0 63 0 - 9.5-15.1 HB2 GLU 113 - HE21 GLN 364 far 0 97 0 - 9.9-93.9 HB3 PRO 97 - HE21 GLN 64 far 0 63 0 - 10.0-22.1 Violated in 16 structures by 0.57 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 63 + HE21 GLN 64 OK 100 100 100 100 2.4-5.3 926/1.7=78, 2321/3.5=73, 2234/916=45, 5.0/396=38...(12) QB ALA 117 - HE21 GLN 64 far 0 65 0 - 8.3-13.8 Violated in 6 structures by 0.08 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + HE21 GLN 64 far 12 99 13 - 6.2-11.2 Violated in 20 structures by 2.85 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 56 + HE21 GLN 64 OK 97 100 98 100 2.4-5.8 1770/1.7=81, 1772=76, 1765/914=67, 2231/2242=58...(12) HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 8.8-17.3 Violated in 2 structures by 0.11 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + HE21 GLN 64 far 6 73 8 - 5.4-9.9 QD2 LEU 87 + HE21 GLN 64 far 0 73 0 - 8.2-16.2 Violated in 20 structures by 2.89 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 2.1-3.7 3.5=100 HG2 GLN 71 - HE22 GLN 64 far 0 73 0 - 8.6-20.2 Violated in 1 structures by 0.00 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 2.3-4.0 3.5=100 QB GLU 90 - HE22 GLN 64 far 0 100 0 - 5.8-16.9 HG2 GLU 113 - HE22 GLN 64 far 0 99 0 - 7.5-18.2 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 8.2-10.9 Violated in 3 structures by 0.02 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.76: HG3 GLU 60 + HE22 GLN 64 OK 76 81 95 100 1.9-4.0 914/1.7=79, ~2242=48, 3.0/925=47, 2237=44...(12) HG2 GLU 67 - HE22 GLN 64 far 2 100 3 - 4.0-11.8 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 9.1-11.3 Violated in 5 structures by 0.02 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.35 A): 3 out of 9 assignments used, quality = 1.00: HB3 GLN 64 + HE22 GLN 64 OK 100 100 100 100 1.9-4.7 4.6=85, 2335/3.5=80, ~912=53, 3.0/394=52...(9) HB2 GLU 60 + HE22 GLN 64 OK 89 97 93 100 3.2-5.9 1.8/925=75, 3.0/923=71, ~916=58, ~914=50...(12) QG GLU 53 + HE22 GLN 64 OK 32 90 45 78 2.8-8.9 2078/1770=45, 1710/927=44, 2103/184=23, 915/1.7=7 QB GLU 67 - HE22 GLN 64 far 2 92 3 - 3.8-9.7 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.2-8.3 QG GLU 90 - HE22 GLN 64 far 0 100 0 - 6.7-18.4 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 7.0-14.3 QB GLU 85 - HE22 GLN 64 far 0 93 0 - 8.0-20.0 QB GLN 71 - HE22 GLN 64 far 0 100 0 - 8.5-17.6 Violated in 1 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.72: HB3 GLU 60 + HE22 GLN 64 OK 72 76 95 100 2.2-6.1 3.0/923=73, ~914=52, 916/1.7=52, ~2242=47...(11) QB GLU 54 - HE22 GLN 64 far 2 97 3 - 2.9-12.5 HG LEU 68 - HE22 GLN 64 far 2 96 3 - 4.6-13.7 HB3 PRO 97 - HE22 GLN 64 far 0 99 0 - 8.7-21.1 HB2 GLU 113 - HE22 GLN 64 far 0 97 0 - 9.5-16.4 Violated in 14 structures by 0.42 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 63 + HE22 GLN 64 OK 100 100 100 100 2.5-5.8 917/1.7=81, 2321/3.5=74, 5.0/394=44, 911/6.8=34...(12) QB ALA 117 - HE22 GLN 64 far 0 65 0 - 9.6-14.2 Violated in 8 structures by 0.19 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.23: QB ALA 55 + HE22 GLN 64 OK 23 95 33 74 4.8-10.0 5.2/1770=50, 5.9/184=43, 1710/924=10 Violated in 20 structures by 3.10 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 56 + HE22 GLN 64 OK 97 100 98 100 1.9-5.1 1770=99, 1772/1.7=94, 2.1/184=76, 1765/923=64...(13) HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 9.0-15.9 Violated in 5 structures by 0.08 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + HE22 GLN 64 far 7 89 8 - 4.0-10.8 Violated in 20 structures by 2.88 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.1-3.6 4.0=65, 1.8/933=64, 3.0/935=52, 3.1/936=46...(23) QB ARG 70 - H LEU 65 far 0 68 0 - 6.2-10.0 QB ARG 46 - H LEU 65 far 0 63 0 - 7.4-12.2 HB2 GLU 53 - H LEU 65 far 0 81 0 - 8.1-12.9 HB3 GLU 81 - H LEU 65 far 0 95 0 - 9.7-22.6 Violated in 10 structures by 0.06 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 8 assignments used, quality = 0.97: HB2 GLN 64 + H LEU 65 OK 97 97 100 100 2.3-4.2 2344=67, 1.8/2348=52, 2334/2352=46, 909/201=44...(17) HB2 LEU 89 - H LEU 65 far 3 65 5 - 4.6-14.4 HB VAL 88 - H LEU 365 far 1 57 3 - 3.6-90.6 HB VAL 88 - H LEU 65 far 1 57 3 - 4.0-16.2 QG GLU 54 - H LEU 65 far 0 60 0 - 7.5-13.8 HB2 LEU 89 - H LEU 365 far 0 65 0 - 8.1-91.5 HG3 GLU 114 - H LEU 65 far 0 76 0 - 9.4-16.8 HG3 GLU 76 - H LEU 65 far 0 98 0 - 9.8-21.5 Violated in 5 structures by 0.05 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 2.0-4.3 1.8/931=73, 2348=71, 2335/2352=47, 3.0/939=42...(20) QB GLU 67 + H LEU 65 OK 48 78 73 85 3.8-6.5 2348=29, 2.5/2478=29, 2466/3.6=19, 5.3/203=12...(15) HB2 LEU 68 - H LEU 65 far 2 85 3 - 4.9-8.7 QB GLU 85 - H LEU 65 far 2 81 3 - 4.3-14.3 QG GLU 90 - H LEU 65 far 0 100 0 - 6.4-13.2 HB2 GLU 60 - H LEU 65 far 0 87 0 - 6.4-9.2 QG GLU 53 - H LEU 65 far 0 98 0 - 6.6-9.5 QB GLN 71 - H LEU 65 far 0 100 0 - 8.0-13.7 QB GLU 85 - H LEU 365 far 0 81 0 - 8.1-71.8 QG GLU 90 - H LEU 365 far 0 100 0 - 9.1-69.2 Violated in 13 structures by 0.12 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.1-3.6 4.0=82, 1.8/930=81, 3.0/935=60, 3.1/936=53...(25) HB3 LEU 89 - H LEU 65 far 4 87 5 - 4.6-15.1 HB3 LEU 89 - H LEU 365 far 0 87 0 - 7.1-92.5 HB3 LEU 86 - H LEU 65 far 0 95 0 - 8.8-16.0 Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 63 + H LEU 65 OK 100 100 100 100 4.1-5.0 911/201=56, 2.9/202=54, 1698=46, 2326/2340=38...(24) HG3 ARG 70 - H LEU 65 far 0 81 0 - 8.4-13.0 QB ALA 117 - H LEU 65 far 0 65 0 - 8.5-13.7 Violated in 20 structures by 0.51 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.4-4.4 2.1/936=59, 2.1/937=56, 3.0/930=55, 2393=52...(21) QD2 LEU 68 - H LEU 65 far 15 99 15 - 3.8-8.0 QD2 LEU 87 - H LEU 65 far 2 73 3 - 4.4-11.2 QD2 LEU 87 - H LEU 365 far 0 73 0 - 9.1-55.8 QG2 VAL 119 - H LEU 65 far 0 99 0 - 9.7-11.8 Violated in 8 structures by 0.18 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 1.7-4.2 2400=80, 2.1/935=76, 2.1/937=67, 3.1/930=62...(28) QD1 LEU 87 - H LEU 65 far 2 85 3 - 4.8-13.2 QD2 LEU 89 - H LEU 65 far 0 81 0 - 5.7-12.2 QD1 LEU 84 - H LEU 65 far 0 85 0 - 6.5-15.6 QD2 LEU 89 - H LEU 365 far 0 81 0 - 7.8-57.5 QD1 LEU 87 - H LEU 365 far 0 85 0 - 8.5-53.9 QD1 LEU 84 - H LEU 365 far 0 85 0 - 9.4-56.4 Violated in 3 structures by 0.04 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 1.9-4.4 2408=80, 2.1/935=80, 2.1/936=74, 793/3.0=68...(25) Violated in 3 structures by 0.06 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 62 + H LEU 65 OK 99 99 100 100 3.6-5.4 2315=94, 2374/937=73, 8281/936=72, 2375/935=71...(23) QD1 LEU 73 - H LEU 65 far 0 100 0 - 7.9-11.4 HB3 ARG 44 - H LEU 65 far 0 90 0 - 9.3-14.7 Violated in 1 structures by 0.02 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 1.9-4.6 2340=82, 1.8/2352=82, 3.0/931=78, 159/3.6=63...(17) HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.0-14.3 HA ARG 44 - H LEU 65 far 0 76 0 - 8.0-13.8 QB PRO 40 - H LEU 65 far 0 68 0 - 8.4-14.7 Violated in 3 structures by 0.01 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 1.3-4.7 3.2/941=76, 2.5/942=75, 1.8/2439=58, 2441=46...(21) HB3 PHE 92 - H ARG 66 far 12 83 15 - 5.1-15.8 HB3 PHE 92 - H ARG 366 far 0 83 0 - 7.0-89.1 HE2 LYS 80 - H ARG 66 far 0 97 0 - 8.6-20.3 Violated in 10 structures by 0.15 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 5 assignments used, quality = 0.97: QB ARG 66 + H ARG 66 OK 97 98 100 98 2.0-3.0 3.3=69, 2.1/942=45, 952/210=35, 3.2/940=29...(17) QB ALA 61 - H ARG 66 far 0 76 0 - 5.3-7.6 HB2 LYS 80 - H ARG 66 far 0 100 0 - 7.1-18.9 HB3 PRO 109 - H ARG 66 far 0 90 0 - 7.6-15.4 HG LEU 96 - H ARG 66 far 0 100 0 - 8.8-17.2 Violated in 1 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.99: QG ARG 66 + H ARG 66 OK 99 99 100 100 1.7-3.8 2.1/941=83, 4.3=59, 2.5/940=52, 8230/944=42...(21) QB ALA 95 - H ARG 66 far 0 60 0 - 6.4-15.3 QB ALA 43 - H ARG 66 far 0 68 0 - 7.2-9.8 QB ALA 95 - H ARG 366 far 0 60 0 - 7.9-55.8 QG ARG 74 - H ARG 66 far 0 100 0 - 9.2-14.3 Violated in 3 structures by 0.03 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 65 + H ARG 66 OK 100 100 100 100 1.9-4.0 4.2=79, 3.1/946=52, 2364/945=46, 3.1/947=44...(24) HB3 LEU 89 - H ARG 66 far 4 87 5 - 2.8-14.5 HB3 LEU 86 - H ARG 66 far 0 95 0 - 6.8-14.3 HB3 LEU 89 - H ARG 366 far 0 87 0 - 7.5-90.4 HB3 LEU 86 - H ARG 366 far 0 95 0 - 8.9-86.7 Violated in 3 structures by 0.02 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.95: QG2 VAL 88 + H ARG 66 OK 95 100 95 100 1.7-13.5 3162=80, 2.1/945=69, 2429/3.0=66, 2425/941=59...(20) QG2 VAL 88 - H ARG 366 far 5 100 5 - 3.3-57.6 QG1 VAL 119 - H ARG 66 far 0 87 0 - 8.4-11.2 Violated in 9 structures by 0.65 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 10 assignments used, quality = 0.86: QG1 VAL 88 + H ARG 66 OK 86 98 88 100 2.2-13.8 2767=83, 2.1/944=71, 3147/941=65, 2364/943=46...(22) QG1 VAL 88 - H ARG 366 far 5 98 5 - 1.8-58.9 QD2 LEU 86 - H ARG 66 far 0 68 0 - 6.9-11.7 QD2 LEU 86 - H ARG 366 far 0 68 0 - 7.7-55.9 QD1 LEU 93 - H ARG 66 far 0 85 0 - 8.0-11.9 QG1 VAL 77 - H ARG 366 far 0 95 0 - 8.4-52.2 QD1 LEU 93 - H ARG 366 far 0 85 0 - 8.9-55.9 QG1 VAL 77 - H ARG 66 far 0 95 0 - 9.3-16.3 HB3 LEU 96 - H ARG 66 far 0 100 0 - 9.4-18.3 Violated in 16 structures by 0.91 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 1.8-3.8 3.1/943=64, 4.9=63, 2.1/947=61, 167/3.6=60...(23) QD1 LEU 84 - H ARG 66 far 13 85 15 - 4.3-13.9 QD1 LEU 87 - H ARG 66 far 6 85 8 - 2.7-11.4 QD2 LEU 89 - H ARG 66 far 2 81 3 - 3.9-10.2 QD1 LEU 87 - H ARG 366 far 0 85 0 - 7.0-54.0 QD1 LEU 84 - H ARG 366 far 0 85 0 - 7.4-56.6 QD2 LEU 89 - H ARG 366 far 0 81 0 - 7.8-55.6 Violated in 0 structures by 0.00 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 3.9-4.6 4.9=88, 2.1/946=85, 793/3.6=77, 3.1/943=76...(25) HG2 ARG 44 - H ARG 66 far 0 100 0 - 9.7-15.1 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 2.6-4.8 8207/945=79, 8281/946=65, 2374/947=57, 2367/943=57...(23) QD1 LEU 73 - H ARG 66 far 7 98 8 - 5.5-9.7 HB3 ARG 44 - H ARG 66 far 0 76 0 - 8.4-14.2 Violated in 1 structures by 0.02 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 2.2-5.4 3.2/952=85, 2.5/953=53, 6.0=48, 1.8/2434=47...(19) HA CYS 69 - H GLU 67 far 10 97 10 - 5.4-7.2 HB2 PHE 92 - H GLU 67 far 2 100 3 - 5.8-17.1 HE2 LYS 80 - H GLU 67 far 0 71 0 - 8.0-21.1 HB2 PHE 92 - H GLU 367 far 0 100 0 - 9.8-87.2 Violated in 7 structures by 0.10 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 2.0-4.3 2.5/951=78, 2472=74, 1.8/2468=62, 1363/3.0=51...(18) HG2 GLU 85 - H GLU 367 far 0 92 0 - 6.0-92.1 HG2 GLU 85 - H GLU 67 far 0 92 0 - 6.1-18.3 HG2 GLU 114 - H GLU 67 far 0 92 0 - 9.0-17.1 HB2 PRO 58 - H GLU 67 far 0 87 0 - 9.2-13.5 HG2 GLU 76 - H GLU 67 far 0 96 0 - 9.2-19.1 HG3 GLU 60 - H GLU 67 far 0 81 0 - 9.5-12.2 Violated in 11 structures by 0.19 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 14 assignments used, quality = 0.99: QB GLU 67 + H GLU 67 OK 99 100 100 99 2.0-2.7 2479=76, 2.5/950=38, 2.5/2468=31, 4.0/217=26...(24) HB2 PRO 112 - H GLU 67 far 2 71 3 - 4.1-16.9 QB GLU 85 - H GLU 67 far 0 100 0 - 4.6-14.0 QB GLN 71 - H GLU 67 far 0 87 0 - 4.8-10.5 HB3 GLN 64 - H GLU 67 far 0 87 0 - 5.1-8.0 HG3 PRO 40 - H GLU 67 far 0 96 0 - 6.3-16.6 QB GLU 85 - H GLU 367 far 0 100 0 - 6.3-70.4 QG GLU 90 - H GLU 67 far 0 89 0 - 7.2-13.8 HG3 MET 83 - H GLU 67 far 0 65 0 - 8.3-15.9 QB GLN 59 - H GLU 67 far 0 95 0 - 8.9-11.6 HB2 PRO 112 - H GLU 367 far 0 71 0 - 9.3-87.1 QB GLU 114 - H GLU 67 far 0 98 0 - 9.5-14.6 HB2 GLU 60 - H GLU 67 far 0 100 0 - 9.7-11.8 QG GLU 90 - H GLU 367 far 0 89 0 - 9.8-70.3 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.33 A): 1 out of 4 assignments used, quality = 0.97: QB ARG 66 + H GLU 67 OK 97 98 100 99 2.5-3.9 3.8=66, 941/210=51, 2.1/953=31, 3.2/949=30...(23) QB ALA 61 - H GLU 67 far 0 76 0 - 6.9-9.0 HB2 LYS 80 - H GLU 67 far 0 100 0 - 7.0-19.6 HB3 PRO 109 - H GLU 67 far 0 90 0 - 8.6-17.9 Violated in 9 structures by 0.11 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.96: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.8-4.4 2.1/952=88, 4.5=77, 942/210=61, 2.5/949=54...(21) QB ALA 63 + H GLU 67 OK 48 65 85 87 4.2-7.1 2.1/214=36, 5.0/214=22, 2462/951=15, 2456/950=14...(15) QG ARG 74 - H GLU 67 far 0 97 0 - 8.4-15.2 Violated in 3 structures by 0.03 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 4.89 A): 1 out of 4 assignments used, quality = 0.98: HB3 LEU 65 + H GLU 67 OK 98 98 100 100 3.6-5.4 943/210=75, 3.1/957=45, 2381=45, 6.2/952=43...(18) HB3 LEU 89 - H GLU 67 far 4 71 5 - 4.4-16.7 HB3 LEU 86 - H GLU 67 far 0 83 0 - 8.3-15.0 Violated in 7 structures by 0.12 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 67 far 0 90 0 - 9.6-13.2 Violated in 20 structures by 5.02 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 2 out of 5 assignments used, quality = 0.97: QD2 LEU 68 + H GLU 67 OK 87 92 95 100 2.8-5.8 2534/217=64, 2463/951=57, 2451/2468=45, 2457/950=40...(18) HG LEU 65 + H GLU 67 OK 79 99 80 99 1.8-6.3 3.0/954=58, 5.0/210=53, 2.1/957=45, 6.6/952=31...(15) QD2 LEU 87 - H GLU 67 poor 20 89 23 - 3.3-10.7 QD2 LEU 87 - H GLU 367 far 0 89 0 - 8.6-57.1 Violated in 4 structures by 0.07 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.20 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + H GLU 67 OK 100 100 100 100 2.2-5.9 946/210=79, 3.1/954=72, 6.3/952=49, 2.1/956=42...(20) QD1 LEU 84 + H GLU 67 OK 32 85 40 94 4.6-15.0 2570/2601=54, 2567/2602=49, 8323/199=31, 8321/195=29...(10) QD1 LEU 87 - H GLU 67 poor 17 85 20 - 4.3-12.6 QD2 LEU 89 - H GLU 67 far 6 81 8 - 4.7-11.7 QD1 LEU 87 - H GLU 367 far 0 85 0 - 7.0-55.2 QD1 LEU 84 - H GLU 367 far 0 85 0 - 7.3-57.7 QD2 LEU 89 - H GLU 367 far 0 81 0 - 9.6-54.8 Violated in 1 structures by 0.03 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.96: H CYS 69 + H LEU 68 OK 96 100 100 96 2.0-2.9 4.6=39, 2535/970=35, 2515/971=34, 4.1/972=21...(17) H GLU 60 - H ALA 116 far 0 62 0 - 7.4-9.5 H GLN 105 - H ALA 416 far 0 61 0 - 7.7-88.5 H GLN 105 - H ALA 116 far 0 61 0 - 9.2-11.5 H CYS 69 - H ALA 116 far 0 71 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 2 out of 14 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 2.6-3.6 3.6=100 HA ALA 117 + H ALA 116 OK 35 42 85 99 5.1-5.6 3.0/533=75, 2.1/1693=74, 1624/2.9=56, ~1294=30...(11) HA LEU 118 - H ALA 116 far 1 48 3 - 5.4-7.3 HA LEU 86 - H ALA 116 far 1 44 3 - 5.3-16.7 HA LEU 86 - H ALA 416 far 1 44 3 - 5.5-80.4 HA ALA 117 - H ALA 416 far 0 42 0 - 6.1-86.3 HA2 GLY 57 - H ALA 116 far 0 70 0 - 7.9-10.4 HA GLU 76 - H ALA 116 far 0 49 0 - 8.5-24.2 HA LEU 86 - H LEU 68 far 0 71 0 - 8.5-13.8 HA GLU 60 - H ALA 116 far 0 69 0 - 8.7-10.7 HA LEU 118 - H ALA 416 far 0 48 0 - 9.2-83.5 HA3 GLY 39 - H LEU 68 far 0 100 0 - 9.5-16.3 HA GLU 60 - H LEU 68 far 0 99 0 - 9.7-12.6 HA GLU 67 - H ALA 116 far 0 72 0 - 9.7-16.7 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 13 assignments used, quality = 0.99: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.7-2.9 2.9=100 HA GLU 114 + H ALA 116 OK 67 69 98 100 3.5-4.7 3874=96, 3.6/565=53, 2.5/3860=33, 4.9/1691=31...(13) HA GLU 114 - H ALA 416 far 2 69 3 - 3.6-89.1 HA ALA 63 - H ALA 116 far 0 49 0 - 5.8-10.6 HA ALA 63 - H LEU 68 far 0 78 0 - 5.9-9.0 HD2 PRO 58 - H ALA 116 far 0 65 0 - 6.3-8.3 HA GLU 85 - H LEU 68 far 0 99 0 - 6.4-16.6 HA GLU 85 - H ALA 116 far 0 70 0 - 6.8-14.2 HA GLU 85 - H LEU 368 far 0 99 0 - 6.8-88.8 HA LEU 96 - H ALA 116 far 0 64 0 - 8.4-13.4 HA TYR 52 - H ALA 116 far 0 49 0 - 8.7-12.3 HA LEU 96 - H ALA 416 far 0 64 0 - 8.9-89.7 HA GLU 85 - H ALA 416 far 0 70 0 - 9.3-83.5 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 2 out of 8 assignments used, quality = 0.99: H GLU 67 + H LEU 68 OK 99 100 100 99 2.4-3.2 217=85, 951/4.0=47, 3.6/2446=26, 950/2477=25...(21) QE PHE 47 + H LEU 68 OK 23 73 45 69 2.0-6.4 91/959=28, 311/6.6=11, 2527/2528=10, 317/970=9...(13) HH2 TRP 72 - H LEU 68 far 0 100 0 - 5.2-13.1 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 7.4-11.3 QE PHE 47 - H ALA 116 far 0 46 0 - 8.1-12.0 HZ2 TRP 72 - H ALA 116 far 0 38 0 - 8.7-19.1 H GLU 67 - H ALA 116 far 0 71 0 - 8.9-14.2 HH2 TRP 72 - H ALA 416 far 0 71 0 - 9.6-75.1 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 2 assignments used, quality = 0.93: QE PHE 92 + H ALA 116 OK 93 98 95 100 3.3-9.0 162/2.9=83, 1688/1691=79, 166/977=56, ~176=55...(21) QE PHE 92 - H ALA 416 far 5 98 5 - 3.2-67.4 Violated in 2 structures by 0.22 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 2 out of 11 assignments used, quality = 0.94: QD PHE 92 + H ALA 116 OK 82 100 83 100 3.8-8.4 1687/1691=74, 2.2/964=70, 147/977=54, ~162=51...(18) HE22 GLN 59 + H ALA 116 OK 67 99 68 100 3.9-7.9 856/2.9=80, ~850=58, ~1658=53, 857/978=46...(17) QD PHE 92 - H ALA 416 far 5 100 5 - 4.3-65.7 H PHE 50 - H LEU 68 far 1 40 3 - 6.1-9.2 HE22 GLN 107 - H ALA 116 far 0 78 0 - 6.4-12.3 HE22 GLN 59 - H ALA 416 far 0 99 0 - 8.0-88.9 HE22 GLN 107 - H ALA 416 far 0 78 0 - 8.2-84.7 H LEU 96 - H ALA 116 far 0 95 0 - 8.5-12.8 QD PHE 92 - H LEU 68 far 0 71 0 - 8.7-19.0 H LEU 96 - H ALA 416 far 0 95 0 - 9.3-87.2 QD PHE 92 - H LEU 368 far 0 71 0 - 9.9-63.8 Violated in 9 structures by 0.29 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 4 out of 16 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 100 100 100 100 2.7-3.5 3.6=85, 2.1/1691=65, 3.0/565=56, 5.4/3874=22...(19) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.5-2.8 3.0=100 HA GLN 59 + H ALA 116 OK 33 87 40 95 4.4-6.3 2197/2.9=38, 2196/978=25, ~8137=23, 2209=22...(23) HA LEU 65 + H LEU 68 OK 31 53 95 61 2.9-5.6 2485/4.5=29, 4.0/979=16, 5.4/2446=13, 166/4.5=11...(7) HA LEU 89 - H LEU 68 far 0 72 0 - 5.1-18.8 HA ALA 115 - H ALA 416 far 0 100 0 - 5.3-88.6 HA LEU 89 - H ALA 416 far 0 100 0 - 5.3-85.0 HA LEU 89 - H ALA 116 far 0 100 0 - 5.6-11.1 HA GLN 82 - H ALA 116 far 0 92 0 - 7.5-18.8 HA ALA 116 - H ALA 416 far 0 95 0 - 7.6-89.8 QA GLY 106 - H ALA 416 far 0 93 0 - 7.7-67.4 HA GLN 82 - H ALA 416 far 0 92 0 - 7.7-82.5 QA GLY 106 - H ALA 116 far 0 93 0 - 7.9-12.3 HA LEU 89 - H LEU 368 far 0 72 0 - 9.1-85.4 QD PRO 38 - H LEU 68 far 0 67 0 - 9.6-17.1 HA GLN 59 - H ALA 416 far 0 87 0 - 9.6-89.7 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.09 A): 2 out of 8 assignments used, quality = 0.86: HA CYS 69 + H LEU 68 OK 78 78 100 100 4.6-5.4 2.9/959=94, 6.4=51, 6.3/970=45, 6.3/971=44...(12) HD2 ARG 66 + H LEU 68 OK 36 100 43 85 4.5-8.2 949/217=52, 5.3/2446=36, 2441/8.0=24, 7.2/973=20...(8) HB2 PHE 92 - H ALA 116 far 9 69 13 - 4.3-9.0 HD2 ARG 66 - H ALA 116 far 4 71 5 - 5.1-13.2 HB2 PHE 92 - H ALA 416 far 3 69 5 - 5.6-85.1 HB2 PHE 92 - H LEU 68 far 0 99 0 - 7.9-19.5 HE2 LYS 80 - H ALA 116 far 0 64 0 - 8.5-20.2 HB2 CYS 49 - H LEU 68 far 0 95 0 - 8.8-13.1 Violated in 6 structures by 0.03 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A): 1 out of 9 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 1.7-4.0 2534=67, 2.1/971=63, 196/2.9=61, 2.1/2528=47...(13) QG2 VAL 119 - H ALA 116 poor 18 65 28 - 3.5-7.6 HG LEU 65 - H LEU 68 far 12 99 13 - 4.6-6.7 QD2 LEU 87 - H LEU 68 poor 12 60 20 - 3.0-11.4 QD2 LEU 87 - H ALA 416 far 0 36 0 - 7.7-48.9 HG LEU 65 - H ALA 116 far 0 70 0 - 8.4-11.0 QD2 LEU 87 - H LEU 368 far 0 60 0 - 9.1-59.2 QD2 LEU 87 - H ALA 116 far 0 36 0 - 9.1-13.9 Violated in 4 structures by 0.05 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 100 1.5-3.7 2.1/970=74, 2514=62, 195/2.9=58, 2.1/2528=52...(17) Violated in 1 structures by 0.00 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 2 out of 14 assignments used, quality = 0.97: HB3 LEU 68 + H LEU 68 OK 90 90 100 100 2.1-3.7 3.7=86, 3.1/970=51, 3.1/971=48, 4.1/959=41...(14) QB ALA 117 + H ALA 116 OK 67 68 100 99 4.1-4.7 1693=76, 1695/533=65, ~1624=26, ~1294=21...(16) QB ALA 117 - H ALA 416 far 2 68 3 - 3.9-54.9 QB ALA 63 - H ALA 116 far 0 56 0 - 5.5-9.5 HG3 ARG 70 - H LEU 68 far 0 100 0 - 5.6-8.9 QB ALA 63 - H LEU 68 far 0 87 0 - 6.1-9.0 QG ARG 108 - H ALA 416 far 0 72 0 - 6.5-71.7 QG ARG 108 - H ALA 116 far 0 72 0 - 7.0-12.7 HB2 LEU 96 - H ALA 116 far 0 64 0 - 7.4-11.6 HB2 ARG 44 - H LEU 68 far 0 60 0 - 7.4-11.4 HG3 ARG 70 - H ALA 116 far 0 72 0 - 7.8-18.4 HB2 LEU 96 - H ALA 416 far 0 64 0 - 8.4-89.8 HB3 ARG 78 - H ALA 416 far 0 72 0 - 9.7-78.8 Violated in 3 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.11 A): 3 out of 26 assignments used, quality = 0.79: QB GLU 67 + H LEU 68 OK 65 73 100 88 1.8-3.5 4.0=46, 3.3/217=33, 2.5/2477=22, 2.5/2476=21...(9) QB GLU 114 + H ALA 116 OK 26 59 50 87 3.6-5.1 2.5/3874=45, 3859/565=35, 5.0/1691=21, 3860=20...(11) HB3 PRO 58 + H ALA 116 OK 20 48 48 90 2.7-6.2 2138/2.9=31, ~2132=21, ~2136=20, ~1625=16...(20) HB2 LEU 118 - H ALA 116 far 2 48 5 - 3.3-7.3 HB2 PRO 112 - H ALA 116 far 2 72 3 - 4.5-8.9 QB GLN 59 - H ALA 116 far 2 65 3 - 4.4-7.5 QB GLU 114 - H ALA 416 far 1 59 3 - 2.8-68.0 HG2 PRO 109 - H ALA 116 far 0 69 0 - 4.7-9.9 HB2 PRO 112 - H ALA 416 far 0 72 0 - 5.3-85.2 HB2 PRO 112 - H LEU 68 far 0 100 0 - 5.8-16.7 HG3 PRO 40 - H LEU 68 far 0 95 0 - 5.9-14.4 QB GLU 85 - H ALA 116 far 0 44 0 - 6.5-14.4 QB GLU 85 - H ALA 416 far 0 44 0 - 6.7-64.4 HB2 LEU 118 - H ALA 416 far 0 48 0 - 7.3-84.2 QB GLU 85 - H LEU 68 far 0 71 0 - 7.3-13.0 QB PRO 75 - H ALA 116 far 0 68 0 - 7.4-18.7 QB GLU 85 - H LEU 368 far 0 71 0 - 8.0-68.6 QB PRO 75 - H LEU 68 far 0 98 0 - 8.5-16.1 QB GLN 105 - H ALA 416 far 0 72 0 - 8.5-69.3 QB GLN 105 - H ALA 116 far 0 72 0 - 8.5-12.3 QB GLN 59 - H ALA 416 far 0 65 0 - 8.6-69.4 HG3 PRO 97 - H ALA 116 far 0 72 0 - 8.7-15.5 QB GLU 67 - H ALA 116 far 0 46 0 - 9.0-15.3 HB3 PRO 38 - H LEU 68 far 0 87 0 - 9.2-18.5 HB2 GLU 60 - H ALA 116 far 0 38 0 - 9.7-11.9 HB3 PRO 58 - H ALA 416 far 0 48 0 - 9.9-89.9 Violated in 4 structures by 0.03 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 1 out of 18 assignments used, quality = 0.48: HG LEU 118 + H ALA 116 OK 48 64 98 77 3.7-4.8 1293/533=31, 3913/565=22, 3888/3.6=19, 6.9/1693=16...(9) HB2 LEU 65 - H LEU 68 poor 15 100 30 49 4.6-6.8 2383/217=15, 6.1/2446=15, 3.1/979=12, 172/970=8...(7) QB ARG 46 - H LEU 68 far 2 76 3 - 4.5-7.6 HB3 GLU 113 - H ALA 116 far 2 36 5 - 4.9-6.5 HB VAL 104 - H ALA 416 far 1 56 3 - 4.3-86.9 HB3 GLU 113 - H ALA 416 far 1 36 3 - 3.5-89.8 HB VAL 104 - H ALA 116 far 0 56 0 - 5.7-9.2 HB3 GLU 81 - H ALA 116 far 0 69 0 - 6.3-20.3 HB2 LEU 93 - H ALA 416 far 0 58 0 - 7.3-84.7 HG LEU 118 - H ALA 416 far 0 64 0 - 7.6-86.9 HB3 GLU 113 - H LEU 68 far 0 60 0 - 7.7-16.0 HB2 LEU 93 - H ALA 116 far 0 58 0 - 8.0-13.3 HB3 GLU 81 - H LEU 68 far 0 99 0 - 8.3-20.1 HG LEU 122 - H ALA 116 far 0 64 0 - 8.5-11.2 HB2 ARG 74 - H LEU 68 far 0 68 0 - 8.8-15.8 HB2 LEU 65 - H ALA 116 far 0 72 0 - 8.9-12.7 QB ARG 123 - H ALA 116 far 0 42 0 - 9.0-12.7 HB3 GLN 101 - H ALA 116 far 0 72 0 - 9.6-14.4 Violated in 19 structures by 0.54 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 2 out of 20 assignments used, quality = 0.75: HA GLU 113 + H ALA 116 OK 61 65 95 98 3.2-6.2 575/533=49, 1623/2.9=44, 2.9/634=39, 5.4/3874=31...(14) HA ARG 66 + H LEU 68 OK 36 44 93 89 3.3-5.3 3.6/217=38, 2446=36, 2541/6.6=15, 2546/6.6=15...(15) HD3 PRO 112 - H ALA 116 far 4 85 5 - 4.8-9.6 HA GLU 113 - H ALA 416 far 3 65 5 - 2.0-89.3 HA VAL 104 - H ALA 416 far 0 63 0 - 5.8-86.5 HA2 GLY 110 - H ALA 116 far 0 99 0 - 5.9-9.5 HD3 PRO 58 - H ALA 116 far 0 97 0 - 6.1-8.1 HD3 PRO 112 - H ALA 416 far 0 85 0 - 6.5-85.0 HA ARG 48 - H LEU 68 far 0 68 0 - 6.7-10.3 HA2 GLY 110 - H ALA 416 far 0 99 0 - 6.7-88.1 HA VAL 104 - H ALA 116 far 0 63 0 - 6.7-10.1 HA GLU 113 - H LEU 68 far 0 40 0 - 7.1-15.9 HD3 PRO 112 - H LEU 68 far 0 55 0 - 7.5-15.0 HA GLU 81 - H ALA 116 far 0 99 0 - 7.5-18.7 HA ARG 66 - H ALA 116 far 0 71 0 - 7.6-12.3 HA GLU 81 - H LEU 68 far 0 69 0 - 8.0-19.8 HD2 PRO 97 - H ALA 116 far 0 99 0 - 8.5-15.2 HD2 PRO 40 - H LEU 68 far 0 53 0 - 8.5-15.4 HA GLU 54 - H ALA 116 far 0 99 0 - 9.8-12.6 HA2 GLY 110 - H LEU 68 far 0 70 0 - 9.8-19.2 Violated in 9 structures by 0.10 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 3 out of 26 assignments used, quality = 0.87: QB GLU 114 + H ALA 116 OK 67 90 80 92 3.6-5.1 2.5/3874=53, 3859/565=41, 5.0/1691=26, 3860=26...(11) QB GLU 67 + H LEU 68 OK 41 46 100 90 1.8-3.5 4.0=58, 3.3/217=31, 2.5/2476=24, 2.5/2477=21...(9) HB3 PRO 58 + H ALA 116 OK 35 76 48 96 2.7-6.2 2138/2.9=36, ~2132=25, ~2136=24, ~1625=19...(23) HB2 PRO 112 - H ALA 116 far 8 100 8 - 4.5-8.9 HB2 LEU 118 - H ALA 116 far 6 76 8 - 3.3-7.3 HG2 PRO 109 - H ALA 116 far 5 99 5 - 4.7-9.9 QB GLN 59 - H ALA 116 far 2 96 3 - 4.4-7.5 QB GLU 114 - H ALA 416 far 2 90 3 - 2.8-68.0 HB2 PRO 112 - H ALA 416 far 0 100 0 - 5.3-85.2 HB2 PRO 112 - H LEU 68 far 0 72 0 - 5.8-16.7 HG3 PRO 40 - H LEU 68 far 0 64 0 - 5.9-14.4 QB GLU 85 - H ALA 116 far 0 71 0 - 6.5-14.4 QB GLU 85 - H ALA 416 far 0 71 0 - 6.7-64.4 HB2 LEU 118 - H ALA 416 far 0 76 0 - 7.3-84.2 QB GLU 85 - H LEU 68 far 0 44 0 - 7.3-13.0 QB PRO 75 - H ALA 116 far 0 98 0 - 7.4-18.7 QB GLU 85 - H LEU 368 far 0 44 0 - 8.0-68.6 QB PRO 75 - H LEU 68 far 0 68 0 - 8.5-16.1 QB GLN 105 - H ALA 416 far 0 100 0 - 8.5-69.3 QB GLN 105 - H ALA 116 far 0 100 0 - 8.5-12.3 QB GLN 59 - H ALA 416 far 0 96 0 - 8.6-69.4 HG3 PRO 97 - H ALA 116 far 0 100 0 - 8.7-15.5 QB GLU 67 - H ALA 116 far 0 73 0 - 9.0-15.3 HB3 PRO 38 - H LEU 68 far 0 56 0 - 9.2-18.5 HB2 GLU 60 - H ALA 116 far 0 63 0 - 9.7-11.9 HB3 PRO 58 - H ALA 416 far 0 76 0 - 9.9-89.9 Violated in 0 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 116 OK 100 100 100 100 3.6-4.8 8208/2.9=88, 2.1/978=82, 1678/1691=66, ~1619=60...(25) QD2 LEU 62 - H LEU 68 far 4 71 5 - 5.8-8.7 QD1 LEU 73 - H LEU 68 lone 3 72 30 15 5.2-9.6 8279/2446=9, 3148/3163=5 HB3 ARG 44 - H LEU 68 far 2 62 3 - 6.2-11.7 QD2 LEU 62 - H ALA 416 far 0 100 0 - 7.9-54.1 QD1 LEU 73 - H ALA 416 far 0 100 0 - 8.5-47.7 QD1 LEU 73 - H ALA 116 far 0 100 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 62 + H ALA 116 OK 96 96 100 100 1.7-4.0 1619/2.9=87, 2.1/977=65, 8310/565=59, 2305=55...(27) QD1 LEU 62 - H LEU 68 far 0 65 0 - 7.0-10.6 QD1 LEU 62 - H ALA 416 far 0 96 0 - 7.4-56.4 Violated in 0 structures by 0.00 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 1 out of 16 assignments used, quality = 0.23: QD1 LEU 65 + H LEU 68 OK 23 72 43 73 2.7-7.1 957/4.6=28, 6.3/2446=19, 946/8.0=16, 2427/6.5=16...(11) QD2 LEU 89 - H ALA 116 poor 20 90 23 96 3.8-10.2 1680/1691=79, 1287/565=70, 3200/965=23, 1279/7.8=17 QD1 LEU 87 - H LEU 68 poor 12 62 20 - 3.9-13.2 QD2 LEU 89 - H ALA 416 far 2 90 3 - 2.4-55.5 QD2 LEU 89 - H LEU 68 far 1 59 3 - 4.3-12.9 QD1 LEU 84 - H LEU 68 far 0 62 0 - 6.1-14.7 QD1 LEU 65 - H ALA 116 far 0 100 0 - 6.4-8.4 QD1 LEU 87 - H LEU 368 far 0 62 0 - 6.6-57.3 QD1 LEU 84 - H ALA 116 far 0 93 0 - 7.4-13.9 QD1 LEU 84 - H LEU 368 far 0 62 0 - 7.5-57.7 QD1 LEU 87 - H ALA 416 far 0 93 0 - 8.0-46.9 QD2 LEU 45 - H LEU 68 far 0 46 0 - 8.6-11.5 QD1 LEU 87 - H ALA 116 far 0 93 0 - 8.7-13.8 QD2 LEU 89 - H LEU 368 far 0 59 0 - 9.7-53.2 QD1 LEU 65 - H ALA 416 far 0 100 0 - 9.8-52.5 Violated in 20 structures by 1.46 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 2 out of 9 assignments used, quality = 0.77: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 1.7-4.0 196/2.9=68, 2534=66, 2.1/2514=49, 2.1/2528=45...(15) QG2 VAL 119 + H ALA 116 OK 31 100 33 97 3.5-7.6 1759/3.0=45, ~3960=35, 3977/964=30, ~3959=21...(19) HG LEU 65 - H LEU 68 poor 14 72 20 - 4.6-6.7 QD2 LEU 87 - H LEU 68 poor 13 51 25 - 3.0-11.4 QD2 LEU 87 - H ALA 416 far 0 81 0 - 7.7-48.9 HG LEU 65 - H ALA 116 far 0 100 0 - 8.4-11.0 QD2 LEU 87 - H LEU 368 far 0 51 0 - 9.1-59.2 QD2 LEU 87 - H ALA 116 far 0 81 0 - 9.1-13.9 Violated in 1 structures by 0.01 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.3 2.9=100 HG3 GLN 91 - H LEU 68 far 0 38 0 - 4.5-20.4 QB ALA 116 - H ALA 416 far 0 100 0 - 4.7-58.3 HG3 GLN 91 - H LEU 368 far 0 38 0 - 6.7-88.4 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.8-12.6 QB ALA 116 - H LEU 68 far 0 71 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 2 out of 7 assignments used, quality = 1.00: QB ALA 115 + H ALA 116 OK 100 100 100 100 1.7-3.2 1691=88, 2.9/565=53, 1295/533=42, 515/3.0=27...(22) HG LEU 62 + H ALA 116 OK 41 99 43 97 3.3-6.4 2.1/978=37, 2.1/977=30, ~1619=25, ~8301=25...(21) QB ALA 115 - H ALA 416 far 2 100 3 - 4.1-58.2 HG LEU 62 - H LEU 68 far 0 69 0 - 7.8-11.9 HG LEU 62 - H ALA 416 far 0 99 0 - 9.2-87.3 QB ALA 115 - H LEU 68 far 0 71 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 2 out of 16 assignments used, quality = 1.00: QB ALA 117 + H ALA 116 OK 100 100 100 100 4.1-4.7 1693=92, 1695/533=73, ~1624=30, ~1294=25...(15) HB3 LEU 68 + H LEU 68 OK 68 68 100 100 2.1-3.7 3.7=100 QB ALA 117 - H ALA 416 far 2 100 3 - 3.9-54.9 QB ALA 63 - H ALA 116 far 0 71 0 - 5.5-9.5 HG3 ARG 70 - H LEU 68 far 0 71 0 - 5.6-8.9 QB ALA 63 - H LEU 68 far 0 44 0 - 6.1-9.0 QG ARG 108 - H ALA 416 far 0 100 0 - 6.5-71.7 QG ARG 108 - H ALA 116 far 0 100 0 - 7.0-12.7 HB2 LEU 96 - H ALA 116 far 0 83 0 - 7.4-11.6 HB2 ARG 44 - H LEU 68 far 0 49 0 - 7.4-11.4 HG3 ARG 70 - H ALA 116 far 0 100 0 - 7.8-18.4 HB3 LYS 80 - H LEU 68 far 0 42 0 - 8.1-19.1 HB3 LYS 80 - H ALA 116 far 0 68 0 - 8.2-20.8 HB2 LEU 96 - H ALA 416 far 0 83 0 - 8.4-89.8 HB3 ARG 78 - H ALA 416 far 0 100 0 - 9.7-78.8 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.95: HB2 CYS 69 + H CYS 69 OK 95 96 100 99 2.2-3.6 1.8/986=73, 2552=70, 4.7/198=32, 2547/96=19...(18) HD3 ARG 44 - H CYS 69 far 0 85 0 - 5.1-11.9 HB3 PHE 50 - H CYS 69 far 0 71 0 - 6.4-9.4 HG2 MET 83 - H CYS 69 far 0 99 0 - 6.8-13.2 Violated in 10 structures by 0.02 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.99: HB3 CYS 69 + H CYS 69 OK 99 99 100 99 2.1-3.6 1.8/984=72, 2545=72, 311/91=33, 4.7/198=32...(18) HG2 PRO 112 - H CYS 69 far 2 78 3 - 4.2-12.8 HG2 PRO 112 - H CYS 369 far 0 78 0 - 9.4-84.3 Violated in 2 structures by 0.01 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 3 out of 12 assignments used, quality = 0.95: QB GLU 67 + H CYS 69 OK 84 97 93 94 3.0-5.3 4.0/959=47, 2250=33, 2.5/2246=28, 951/199=27...(12) HB2 LEU 68 + H CYS 69 OK 57 57 100 99 2.0-4.1 4.1=79, 3.7/959=53, 3.1/2515=49, 3.1/2535=44...(13) QB GLN 71 + H CYS 69 OK 33 99 58 59 4.0-7.1 5.9/198=24, 275/7.8=12, 7.8/986=11, 7.8/984=11...(8) QG GLU 90 - H CYS 69 far 5 99 5 - 4.3-12.7 HG3 MET 83 - H CYS 69 far 0 89 0 - 6.9-13.2 QB GLU 85 - H CYS 369 far 0 97 0 - 6.9-66.9 HB3 GLN 64 - H CYS 69 far 0 99 0 - 7.0-12.3 QB GLU 85 - H CYS 69 far 0 97 0 - 7.4-11.4 QG GLU 90 - H CYS 369 far 0 99 0 - 7.7-69.2 HG3 PRO 40 - H CYS 69 far 0 78 0 - 7.8-15.0 HG3 MET 83 - H CYS 369 far 0 89 0 - 9.1-90.9 QB GLU 114 - H CYS 69 far 0 85 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 3 assignments used, quality = 0.92: HD3 ARG 70 + H ARG 70 OK 76 78 98 100 3.1-5.4 3.2/989=70, 3.0/2607=54, 1.8/2599=43, 3.0/2603=38...(18) HA CYS 69 + H ARG 70 OK 68 68 100 100 2.9-3.6 3.5=100 HD3 ARG 108 - H ARG 70 far 0 100 0 - 7.8-21.1 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 9 assignments used, quality = 0.88: QB ARG 70 + H ARG 70 OK 88 89 100 99 2.0-2.7 3.3=88, 2.5/2607=35, 276/4.6=26, 2.5/2603=23...(20) QG PRO 75 - H ARG 70 far 12 98 13 - 4.0-10.8 HB2 GLU 113 - H ARG 70 far 4 81 5 - 4.0-14.6 HB2 GLU 81 - H ARG 70 far 2 87 3 - 3.4-17.5 HB2 PRO 109 - H ARG 70 far 0 100 0 - 5.8-20.6 QB GLU 76 - H ARG 70 far 0 100 0 - 6.2-15.6 HB2 GLU 81 - H ARG 370 far 0 87 0 - 7.4-89.2 QB GLN 82 - H ARG 70 far 0 100 0 - 8.3-12.9 QB GLN 82 - H ARG 370 far 0 100 0 - 8.8-70.5 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 2 out of 9 assignments used, quality = 0.93: QD1 LEU 84 + H ARG 70 OK 87 100 88 100 2.3-12.0 2996/3.0=74, 8321=68, 8323/194=51, 2574/2607=49...(16) QD1 LEU 87 + H ARG 70 OK 42 100 63 67 1.5-10.5 3117/8249=16, 6.6/992=15, 2563/4.7=12, 2560/2544=12...(11) ?HB3 LEU 73 - H ARG 70 poor 18 95 40 46 4.1-9.5 2556/3.5=17, 2573/3.3=12, 2563/4.7=9, 277/4.6=9...(7) QD1 LEU 65 - H ARG 70 far 7 95 8 - 4.0-8.2 QD1 LEU 84 - H ARG 370 far 5 100 5 - 4.4-56.9 QD1 LEU 87 - H ARG 370 far 2 100 3 - 3.8-56.6 QD2 LEU 89 - H ARG 70 far 0 100 0 - 6.4-12.8 QD2 LEU 45 - H ARG 70 far 0 97 0 - 6.8-13.5 QD2 LEU 89 - H ARG 370 far 0 100 0 - 9.2-51.7 Violated in 8 structures by 0.47 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 2 out of 3 assignments used, quality = 0.79: ?HB3 LEU 73 + H ARG 70 OK 55 100 55 99 4.1-9.5 8275/2544=78, 8276/4.7=76, 2555/3.5=61, 1904/3.0=49...(10) QD2 LEU 68 + H ARG 70 OK 53 73 75 97 3.6-6.8 4.7/194=53, 2530/97=33, 6.5/196=29, 6.8/2544=26...(16) QD1 LEU 93 - H ARG 70 far 0 97 0 - 7.2-16.1 Violated in 10 structures by 0.34 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.89: QG2 VAL 88 + H ARG 70 OK 83 100 85 98 1.6-13.6 8235/194=53, 8237/97=46, 8233/3.5=41, 2557/2544=41...(11) ?HB3 LEU 73 + H ARG 70 OK 32 99 63 51 4.1-9.5 2554/3.5=26, 2561/4.7=21, 2557/2544=16 QG2 VAL 88 - H ARG 370 far 2 100 3 - 4.5-55.4 Violated in 6 structures by 0.40 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.72: HB3 TRP 72 + H ARG 74 OK 72 100 73 100 4.1-7.6 1.8/2647=71, 750/289=70, 228/291=68, 2642=42...(11) HD3 ARG 78 - H ARG 74 poor 15 100 40 37 4.0-14.6 7.8/1739=22, 2797/996=8, 2797/3.9=6, 2801/4.6=5 HB2 ASP 37 - H ARG 74 far 0 71 0 - 7.2-22.6 Violated in 19 structures by 1.15 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 3 out of 4 assignments used, quality = 0.99: QD ARG 74 + H ARG 74 OK 94 98 100 96 2.4-4.9 1270/3.9=45, 2653/3.0=42, 5.1=33, ~1265=29...(17) HD3 PRO 75 + H ARG 74 OK 65 68 98 97 1.6-5.0 1.8/2706=55, 2704=42, 2.2/995=29, 2688/314=24...(18) HD2 ARG 70 + H ARG 74 OK 29 73 43 92 3.9-11.1 3.0/997=40, 3.0/3659=37, 1.8/2605=33, 5.2/314=26...(13) HD2 ARG 44 - H ARG 74 far 0 81 0 - 6.2-12.0 Violated in 4 structures by 0.01 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 2 out of 10 assignments used, quality = 0.90: QG PRO 75 + H ARG 74 OK 73 98 75 99 3.0-6.1 2.2/2704=68, 2.2/2706=68, 3264/4.6=42, 4.8/292=32...(17) QB ARG 70 + H ARG 74 OK 64 89 73 100 3.6-9.7 2.5/314=68, 2.5/997=55, 2.5/3659=54, 3.2/2605=41...(18) HG LEU 93 - H ARG 74 far 2 100 3 - 5.0-21.0 QB GLU 76 - H ARG 74 far 2 100 3 - 5.2-8.6 HB2 GLU 81 - H ARG 74 far 2 87 3 - 4.0-15.1 HB2 GLU 113 - H ARG 74 far 0 81 0 - 5.7-16.8 QB GLN 82 - H ARG 74 far 0 100 0 - 5.8-11.2 HB2 PRO 109 - H ARG 374 far 0 100 0 - 6.7-76.5 HB2 PRO 109 - H ARG 74 far 0 100 0 - 7.3-23.2 HB2 GLU 81 - H ARG 374 far 0 87 0 - 9.6-85.0 Violated in 6 structures by 0.07 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 3 out of 18 assignments used, quality = 0.94: QE MET 83 + H ARG 74 OK 70 100 78 91 1.5-9.1 8128/289=33, 2937/1001=31, 1635/5.0=28, 1643/5.9=22...(14) HB3 ARG 74 + H ARG 74 OK 62 63 100 99 2.5-4.1 3.9=80, 4.8/2704=30, 4.8/2706=30, 3.2/994=27...(16) HG2 ARG 70 + H ARG 74 OK 46 71 68 97 2.2-10.3 1.8/997=56, 3659=48, 3.9/314=41, 3.0/2605=33...(13) QB LEU 84 - H ARG 74 far 12 93 13 - 3.3-12.8 HB2 ARG 108 - H ARG 74 far 7 99 8 - 3.9-24.1 HG2 ARG 78 - H ARG 74 far 5 100 5 - 3.6-13.6 QD LYS 80 - H ARG 74 far 3 63 5 - 4.3-12.3 QE MET 83 - H ARG 374 far 2 100 3 - 4.2-58.0 HB2 LEU 86 - H ARG 74 far 2 100 3 - 4.9-11.9 HB2 ARG 108 - H ARG 374 far 2 99 3 - 4.8-76.9 QB LEU 84 - H ARG 374 far 0 93 0 - 6.5-64.6 HG3 PRO 109 - H ARG 74 far 0 81 0 - 6.8-21.8 HB3 GLU 41 - H ARG 74 far 0 68 0 - 7.4-18.4 QB ARG 48 - H ARG 74 far 0 95 0 - 7.9-16.1 QD LYS 80 - H ARG 374 far 0 63 0 - 8.4-71.9 HG3 PRO 109 - H ARG 374 far 0 81 0 - 8.7-74.5 HB2 LEU 45 - H ARG 74 far 0 93 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 1 out of 7 assignments used, quality = 0.38: HG3 ARG 70 + H ARG 74 OK 38 90 45 93 2.6-10.9 1.8/3659=36, 3.9/314=33, 2604=26, 3.0/2605=26...(12) ?HB3 LEU 73 - H ARG 74 poor 17 56 100 30 1.6-4.6 2678/2704=9, 213/314=8, 2682/2706=8, 1645/996=4 QG ARG 108 - H ARG 74 far 9 90 10 - 3.4-20.2 HB3 ARG 78 - H ARG 74 far 2 90 3 - 2.9-13.3 QG ARG 108 - H ARG 374 far 2 90 3 - 3.1-59.5 HB3 LEU 68 - H ARG 74 far 0 60 0 - 7.5-14.8 QB ALA 63 - H ARG 74 far 0 100 0 - 9.7-14.7 Violated in 14 structures by 2.07 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 1.6-4.6 4.6=79, 1.8/999=74, 4.0/289=59, 3.1/1001=51...(17) ?HB3 LEU 73 + H ARG 74 OK 86 91 100 94 1.6-4.6 752/289=40, 235/3.6=37, 1920/5.0=32, 1781/1001=32...(11) 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 6 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 1.6-4.6 2681/2704=64, 1900/4.6=61, 1899/3.6=56, 1906/289=55...(14) QD1 LEU 93 - H ARG 74 far 5 97 5 - 4.5-17.0 QD2 LEU 68 - H ARG 74 far 0 73 0 - 6.6-13.4 QD1 LEU 118 - H ARG 74 far 0 95 0 - 7.5-20.3 QD1 LEU 93 - H ARG 374 far 0 97 0 - 8.6-49.7 QD2 LEU 118 - H ARG 74 far 0 57 0 - 8.6-20.4 Violated in 2 structures by 0.02 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 2.9-5.1 5.0=89, 1783/3.6=81, 106/289=76, 3.1/999=72...(19) Violated in 5 structures by 0.06 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 2.0-5.3 5.0=84, 1928/289=75, 2.1/1001=74, 3.1/999=70...(20) ?HB3 LEU 73 + H ARG 74 OK 24 39 100 62 1.6-4.6 1777/1001=19, 237/3.6=18, 755/289=18, 1915/5.4=12...(7) HB3 ARG 44 - H ARG 74 far 0 81 0 - 6.5-13.4 QD2 LEU 62 - H ARG 74 far 0 96 0 - 8.2-12.9 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 7 assignments used, quality = 0.99: ?HB3 LEU 73 + H ARG 74 OK 93 97 100 96 1.6-4.6 2683/2706=31, 236/3.6=30, 2680/2704=27, 8277/5.0=26...(15) HG LEU 73 + H ARG 74 OK 73 73 100 99 1.5-5.4 3.0/999=56, 2.1/1001=56, 2.1/1002=47, 5.4=45...(15) QD1 LEU 84 + H ARG 74 OK 50 63 80 99 2.0-10.3 2996/314=38, 3006/2706=34, 2574/2608=32, 2997/5.0=30...(18) QD1 LEU 87 - H ARG 74 poor 16 63 45 55 4.0-10.1 3133/1001=27, 3115/5.0=24, 1933/4.6=14, 8272/996=3...(6) QD1 LEU 87 - H ARG 374 far 3 63 5 - 4.8-57.6 QD1 LEU 84 - H ARG 374 far 2 63 3 - 4.5-55.7 QD1 LEU 65 - H ARG 74 far 0 93 0 - 8.4-12.5 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 2 out of 10 assignments used, quality = 0.73: QG2 VAL 77 + H ARG 74 OK 62 100 65 95 1.7-10.5 1739=75, 1741/292=42, 1735/2706=29, 2694/5.9=29...(9) ?HB3 LEU 73 + H ARG 74 OK 28 100 100 28 1.6-4.6 2681/2704=21, 2694/5.9=6, 232/291=3 QG1 VAL 77 - H ARG 74 far 14 96 15 - 3.7-10.5 QG1 VAL 88 - H ARG 74 far 9 90 10 - 5.5-13.3 QD2 LEU 86 - H ARG 74 lone 5 100 30 16 2.7-9.1 3051/4.6=8, 3049/3026=5, 3049/1003=3 QQG VAL 104 - H ARG 74 far 0 85 0 - 7.5-17.6 QD2 LEU 118 - H ARG 74 far 0 73 0 - 8.6-20.4 QG1 VAL 77 - H ARG 374 far 0 96 0 - 8.8-53.0 QG1 VAL 88 - H ARG 374 far 0 90 0 - 9.0-53.3 QQG VAL 104 - H ARG 374 far 0 85 0 - 9.6-29.4 Violated in 1 structures by 0.01 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.0-4.3 1.8/1011=78, 2737=69, 2748/3.0=68, ~2743=47...(11) HG2 GLU 114 - H GLU 76 far 14 95 15 - 2.3-21.2 HG2 GLU 85 - H GLU 76 far 5 95 5 - 4.4-13.8 QG GLN 105 - H GLU 76 far 0 76 0 - 9.6-25.7 Violated in 4 structures by 0.06 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 2 out of 8 assignments used, quality = 1.00: QG1 VAL 77 + H GLU 76 OK 99 100 100 100 3.2-5.1 2.1/1741=66, 2763/294=59, 2770=58, 2779/1005=55...(12) QG2 VAL 77 + H GLU 76 OK 96 96 100 100 2.8-4.5 1741=82, 1737/294=68, 2.1/2770=53, 1736/3.0=53...(16) QD2 LEU 86 - H GLU 76 far 15 99 15 - 4.4-11.8 ?HB3 LEU 73 - H GLU 76 far 5 100 5 - 4.2-8.2 QG1 VAL 88 - H GLU 76 far 0 98 0 - 5.7-12.8 QD2 LEU 118 - H GLU 76 far 0 89 0 - 7.4-21.0 QQG VAL 104 - H GLU 76 far 0 68 0 - 7.7-19.8 QG1 VAL 77 - H GLU 376 far 0 100 0 - 8.3-52.1 Violated in 4 structures by 0.04 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 2 out of 9 assignments used, quality = 0.75: QD1 LEU 84 + H GLU 76 OK 66 99 68 99 3.6-9.8 3007/3.5=78, 3006/310=71, 2697/3.9=45, 8315/2705=35...(7) ?HB3 LEU 73 + H GLU 76 OK 25 96 30 88 4.2-8.2 2683/310=39, 2697/3.9=35, 2695/3.5=35, 2680/2705=34...(6) QD2 LEU 89 - H GLU 76 far 5 98 5 - 4.3-16.2 QD1 LEU 84 - H GLU 376 far 2 99 3 - 5.9-56.2 QD1 LEU 87 - H GLU 376 far 2 99 3 - 6.3-53.4 QD1 LEU 87 - H GLU 76 far 2 99 3 - 6.6-11.2 QD1 LEU 65 - H GLU 76 far 0 99 0 - 8.3-15.4 QD2 LEU 45 - H GLU 76 far 0 89 0 - 9.5-19.4 QD2 LEU 89 - H GLU 376 far 0 98 0 - 9.8-51.6 Violated in 8 structures by 0.49 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 3 out of 9 assignments used, quality = 0.56: QG ARG 108 + H GLU 76 OK 25 87 40 71 1.8-20.0 3629/1741=32, 3632/310=23, 3629/2770=14, 1019/294=12...(8) HG3 ARG 70 + H GLU 76 OK 24 87 35 80 3.0-16.0 2604/292=35, 2572/1008=30, 2594/310=27, 2678/2705=21...(6) HB3 ARG 78 + H GLU 76 OK 22 87 28 93 4.4-8.2 4.1/296=59, 1729/1741=45, 1019/294=32, 6.6/2770=28...(8) HB3 LYS 80 - H GLU 76 far 17 96 18 - 3.6-13.1 ?HB3 LEU 73 - H GLU 76 far 6 61 10 - 4.2-8.2 HB3 LYS 80 - H GLU 376 far 2 96 3 - 5.0-92.2 QG ARG 108 - H GLU 376 far 2 87 3 - 5.8-61.7 QB ALA 117 - H GLU 76 far 0 96 0 - 9.0-20.5 HB2 ARG 44 - H GLU 76 far 0 99 0 - 9.3-17.7 Violated in 11 structures by 0.74 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 10 assignments used, quality = 0.95: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.1-2.8 3.1=100 QG PRO 75 + H GLU 76 OK 67 76 100 89 1.7-4.7 2.2/310=39, 4.8=33, 2.2/311=23, 1017/294=14...(14) HB2 GLU 81 - H GLU 76 far 15 100 15 - 2.1-12.8 QB GLN 82 - H GLU 76 far 10 97 10 - 2.9-10.0 HB2 PRO 109 - H GLU 76 far 6 85 8 - 4.0-24.0 HB2 GLU 113 - H GLU 76 far 2 99 3 - 3.9-18.1 HB2 PRO 109 - H GLU 376 far 2 85 3 - 2.9-75.9 QG PRO 75 - H GLU 376 far 0 76 0 - 7.2-65.0 HB2 GLU 81 - H GLU 376 far 0 100 0 - 8.8-87.4 HG LEU 93 - H GLU 76 far 0 95 0 - 9.4-22.9 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.06 A): 1 out of 8 assignments used, quality = 1.00: HG3 GLU 76 + H GLU 76 OK 100 100 100 100 1.9-4.4 1.8/1005=74, 2743/3.0=72, 2741=66, 2755/294=46...(12) HG3 GLU 114 - H GLU 76 far 11 85 13 - 2.8-20.6 HG2 GLU 41 - H GLU 76 far 2 65 3 - 5.4-21.7 HG2 PRO 40 - H GLU 76 far 0 78 0 - 6.4-20.9 QB GLN 107 - H GLU 76 far 0 97 0 - 7.0-24.1 HB2 LEU 89 - H GLU 76 far 0 76 0 - 8.0-18.6 HB2 LEU 89 - H GLU 376 far 0 76 0 - 9.2-85.3 QB GLN 107 - H GLU 376 far 0 97 0 - 9.3-56.7 Violated in 6 structures by 0.08 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 2 out of 11 assignments used, quality = 0.64: HB3 ARG 74 + H GLU 76 OK 54 100 58 94 2.2-7.0 2672/296=45, 2693/3.5=38, 3.9/292=36, 4.8/310=33...(8) QE MET 83 + H GLU 76 OK 21 76 45 63 2.9-9.4 1643/3.5=41, 1636/1008=16, 1647/296=10, 996/292=6...(7) HG2 ARG 78 - H GLU 76 poor 14 63 23 - 3.3-8.5 HG LEU 84 - H GLU 76 far 12 78 15 - 3.1-13.5 HG LEU 86 - H GLU 76 far 2 98 3 - 5.1-13.4 QE MET 83 - H GLU 376 far 2 76 3 - 4.6-53.9 HG3 PRO 112 - H GLU 76 far 2 71 3 - 5.3-15.8 HB3 GLU 41 - H GLU 76 far 0 100 0 - 7.7-24.2 HG LEU 87 - H GLU 376 far 0 96 0 - 8.0-86.3 HG LEU 84 - H GLU 376 far 0 78 0 - 8.4-87.4 HG LEU 87 - H GLU 76 far 0 96 0 - 8.9-13.2 Violated in 15 structures by 0.76 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 6 assignments used, quality = 0.00: HB2 LYS 80 + H GLU 76 poor 20 100 20 - 2.1-12.7 HB3 PRO 109 + H GLU 76 far 12 93 13 - 4.9-22.6 HB2 LYS 80 + H GLU 376 far 2 100 3 - 5.3-93.3 HB3 PRO 109 + H GLU 376 far 2 93 3 - 4.4-76.6 QB ARG 66 + H GLU 76 far 0 97 0 - 6.5-14.6 QB ARG 66 + H GLU 376 far 0 97 0 - 9.4-66.4 Violated in 17 structures by 2.34 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 1.9-3.7 2779/2763=63, 1.8/2755=63, 5.0=59, 2.5/1017=47...(11) Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.49 A): 1 out of 7 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 3.2-4.0 2.1/1737=75, 2774=72, 2.1/2763=58, 2759/295=47...(14) HG3 GLU 81 - H VAL 77 far 6 83 8 - 2.8-12.8 HB2 MET 83 - H VAL 77 far 2 83 3 - 4.0-10.3 HG3 GLU 113 - H VAL 77 far 2 73 3 - 4.7-16.2 HG3 GLU 41 - H VAL 77 far 0 99 0 - 6.7-22.5 HB2 MET 83 - H VAL 377 far 0 83 0 - 7.7-88.1 HG3 GLU 113 - H VAL 377 far 0 73 0 - 8.3-83.3 Violated in 20 structures by 0.23 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.69 A): 2 out of 10 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 99 100 100 100 1.9-3.9 4.0=78, 3.1/294=63, 2.5/1015=52, 2.5/2755=42...(14) QG PRO 75 + H VAL 77 OK 62 98 78 82 2.4-6.3 4.8/294=37, 2.2/304=25, 3286=22, 1731/1737=18...(8) HB2 GLU 81 - H VAL 77 far 15 87 18 - 1.5-12.8 HB2 PRO 109 - H VAL 377 far 2 100 3 - 4.2-75.1 QB GLN 82 - H VAL 77 lone 0 100 25 0 2.3-9.2 HB2 PRO 109 - H VAL 77 far 0 100 0 - 5.3-24.2 QG PRO 75 - H VAL 377 far 0 98 0 - 5.8-64.3 QB ARG 70 - H VAL 77 far 0 89 0 - 6.3-12.7 HB2 GLU 113 - H VAL 77 far 0 81 0 - 6.8-18.1 QB ARG 70 - H VAL 377 far 0 89 0 - 8.2-65.9 Violated in 1 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 1 out of 16 assignments used, quality = 0.75: HG2 ARG 78 + H VAL 77 OK 75 83 95 95 2.4-6.2 1730/1737=53, 1025/295=46, 2.9/1019=36, 1.8/2832=27...(11) QE MET 83 - H VAL 77 poor 15 71 40 54 3.1-8.5 1645/1019=22, 1025/295=17, 1643/6.4=13, 1730/1737=12...(6) HB2 ARG 108 - H VAL 77 far 9 92 10 - 3.9-23.0 QD LYS 80 - H VAL 377 far 2 99 3 - 4.2-73.1 QE MET 83 - H VAL 377 far 2 71 3 - 4.1-53.4 HB2 LEU 86 - H VAL 77 far 0 90 0 - 5.6-15.0 HB2 ARG 108 - H VAL 377 far 0 92 0 - 5.6-78.3 QD LYS 80 - H VAL 77 far 0 99 0 - 5.9-11.2 QB LEU 84 - H VAL 77 far 0 99 0 - 6.0-10.8 HG2 ARG 70 - H VAL 77 far 0 100 0 - 6.1-14.4 HG3 PRO 109 - H VAL 377 far 0 100 0 - 7.0-76.1 HG3 PRO 109 - H VAL 77 far 0 100 0 - 7.5-24.4 QB LEU 84 - H VAL 377 far 0 99 0 - 7.7-66.0 HG LEU 89 - H VAL 77 far 0 89 0 - 8.0-21.6 HG LEU 89 - H VAL 377 far 0 89 0 - 9.3-82.1 Violated in 18 structures by 0.59 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 2 out of 7 assignments used, quality = 0.87: HB3 ARG 78 + H VAL 77 OK 81 100 83 99 4.0-6.0 1026/295=69, 2.9/1018=56, 1729/1737=46, 2776/1016=35...(13) QG ARG 108 + H VAL 77 OK 32 100 45 71 1.9-19.3 3629/1737=38, 3629/4.0=18, 2776/1016=14, 3632/304=12...(7) QG ARG 108 - H VAL 377 far 2 100 3 - 4.7-61.0 ?HB3 LEU 73 - H VAL 77 far 1 58 3 - 4.0-10.3 HG3 ARG 70 - H VAL 77 far 0 100 0 - 5.7-14.6 HG3 ARG 70 - H VAL 377 far 0 100 0 - 8.8-87.1 QB ALA 63 - H VAL 377 far 0 87 0 - 9.2-52.1 Violated in 17 structures by 0.53 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.59 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 2.5-4.9 1.8/1021=75, 3.5/1026=75, 3.0/2829=67, 3.0/2831=61...(15) HE2 LYS 80 - H ARG 78 far 7 93 8 - 5.4-10.2 HD3 ARG 66 - H ARG 378 far 0 60 0 - 7.4-86.2 HE2 LYS 80 - H ARG 378 far 0 93 0 - 7.7-94.1 HD2 ARG 66 - H ARG 378 far 0 78 0 - 8.3-87.3 HD3 ARG 66 - H ARG 78 far 0 60 0 - 9.4-16.9 Violated in 8 structures by 0.08 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 78 + H ARG 78 OK 100 100 100 100 2.4-5.0 1.8/1020=83, 3.5/1026=78, 3.0/2829=71, 3.0/2831=65...(15) HB3 TRP 72 - H ARG 78 far 0 100 0 - 8.6-15.4 Violated in 4 structures by 0.05 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.49: HG2 MET 83 + H ARG 78 OK 49 100 53 93 2.5-8.5 2823/1026=50, 2780/4.1=46, 2983=32, 3.3/1025=22...(9) HG2 MET 83 - H ARG 378 far 0 100 0 - 6.6-87.0 HB2 CYS 69 - H ARG 78 far 0 100 0 - 8.7-14.7 HD3 ARG 44 - H ARG 78 far 0 96 0 - 9.7-17.7 Violated in 16 structures by 2.80 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.98: HG2 GLU 76 + H ARG 78 OK 98 100 100 99 3.1-5.4 5.0/295=59, 2744/300=56, 2737/296=53, 2779/4.3=52...(9) HG2 GLU 81 - H ARG 78 poor 15 68 23 - 2.3-12.7 HG2 GLU 114 - H ARG 78 far 2 100 3 - 5.0-20.3 HG2 GLU 85 - H ARG 78 far 2 100 3 - 6.0-13.3 HG2 GLU 81 - H ARG 378 far 0 68 0 - 10.0-89.6 Violated in 10 structures by 0.11 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: HB VAL 77 + H ARG 78 OK 99 100 100 100 2.7-4.1 2759=84, 2.1/1738=68, 2774/295=53, 2.1/1027=37...(13) HG3 GLU 41 - H ARG 78 far 0 99 0 - 7.5-23.1 Violated in 7 structures by 0.12 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 2 out of 15 assignments used, quality = 0.87: HG2 ARG 78 + H ARG 78 OK 82 83 100 99 1.5-4.5 2.9/1026=49, 1018/295=38, 1730/1738=37, 1.8/2831=34...(14) QE MET 83 + H ARG 78 OK 30 71 50 85 2.6-7.3 1645/1026=29, 3.3/1022=28, 1642/1020=16, 1647=15...(15) QE MET 83 - H ARG 378 far 4 71 5 - 2.8-54.1 HB2 ARG 108 - H ARG 78 far 2 92 3 - 4.2-21.9 QD LYS 80 - H ARG 378 far 0 99 0 - 5.1-73.8 HB2 LEU 86 - H ARG 78 far 0 90 0 - 5.8-13.8 QD LYS 80 - H ARG 78 far 0 99 0 - 6.0-10.2 HG2 ARG 70 - H ARG 78 far 0 100 0 - 6.9-12.9 QB LEU 84 - H ARG 378 far 0 99 0 - 7.4-66.8 HG3 PRO 109 - H ARG 78 far 0 100 0 - 7.5-23.1 QB LEU 84 - H ARG 78 far 0 99 0 - 7.5-10.5 HB2 ARG 108 - H ARG 378 far 0 92 0 - 8.1-79.2 HG LEU 89 - H ARG 78 far 0 89 0 - 9.1-20.0 HG3 PRO 109 - H ARG 378 far 0 100 0 - 9.5-77.0 Violated in 1 structures by 0.01 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 10 assignments used, quality = 0.99: HB3 ARG 78 + H ARG 78 OK 99 100 100 99 2.5-3.9 4.1=63, 2.9/1025=43, 2.9/2831=35, 3.5/1020=33...(16) QG ARG 108 - H ARG 78 far 15 100 15 - 3.2-19.0 ?HB3 LEU 73 - H ARG 78 far 3 59 5 - 3.6-11.1 HB3 LYS 80 - H ARG 378 far 2 68 3 - 4.2-92.5 HG3 ARG 70 - H ARG 78 far 0 100 0 - 6.7-13.2 QG ARG 108 - H ARG 378 far 0 100 0 - 6.8-61.9 HB3 LYS 80 - H ARG 78 far 0 68 0 - 6.9-10.2 QB ALA 63 - H ARG 378 far 0 71 0 - 7.9-52.8 HG3 ARG 70 - H ARG 378 far 0 100 0 - 8.9-88.0 HB3 ARG 78 - H ARG 378 far 0 100 0 - 9.4-87.4 Violated in 4 structures by 0.05 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 2 out of 9 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 1.7-3.1 1738=84, 1737/295=57, 2.1/1024=57, 1730/1025=32...(21) QG1 VAL 77 + H ARG 78 OK 95 96 100 99 2.1-4.3 2.1/1738=58, 2.1/1024=57, 4.3=47, 672/3.6=46...(16) QD2 LEU 86 - H ARG 78 far 7 100 8 - 2.4-11.8 ?HB3 LEU 73 - H ARG 78 far 2 100 3 - 3.6-11.1 QG1 VAL 88 - H ARG 78 far 0 90 0 - 8.5-12.8 QG1 VAL 88 - H ARG 378 far 0 90 0 - 8.6-55.4 QD2 LEU 118 - H ARG 78 far 0 73 0 - 8.9-21.0 QD2 LEU 86 - H ARG 378 far 0 100 0 - 8.9-55.6 QQG VAL 104 - H ARG 78 far 0 85 0 - 9.2-18.9 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 9 assignments used, quality = 1.00: QG2 VAL 77 + H VAL 77 OK 99 100 100 100 1.7-2.4 1737=88, 2.1/1016=49, 2.1/2763=42, 1738/295=38...(21) QG1 VAL 77 + H VAL 77 OK 94 96 100 99 1.7-3.5 2.1/1737=58, 2.1/1016=49, 2763=46, 672/2.9=45...(14) QD2 LEU 86 - H VAL 77 far 2 100 3 - 3.8-11.8 ?HB3 LEU 73 - H VAL 77 far 2 100 3 - 4.0-10.3 QG1 VAL 88 - H VAL 77 far 0 90 0 - 7.4-12.9 QD2 LEU 118 - H VAL 77 far 0 73 0 - 8.6-21.8 QQG VAL 104 - H VAL 77 far 0 85 0 - 8.8-19.6 QD2 LEU 86 - H VAL 377 far 0 100 0 - 9.4-55.0 QG1 VAL 88 - H VAL 377 far 0 90 0 - 9.8-54.6 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 2 out of 6 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 2.1-5.0 1.8/1030=81, 3.5/1035=74, 3.0/2830=65, 2839=57...(13) HE2 LYS 80 + H SER 79 OK 31 93 35 96 5.2-7.7 1039/4.6=41, 2877/3.0=33, 285/6.2=30, 2877/3.7=27...(11) HE2 LYS 80 - H SER 379 far 2 93 3 - 5.5-97.0 HD2 ARG 66 - H SER 379 far 0 78 0 - 6.2-89.4 HD3 ARG 66 - H SER 379 far 0 60 0 - 6.4-88.3 HD2 ARG 78 - H SER 379 far 0 100 0 - 9.2-87.5 Violated in 7 structures by 0.07 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.95: HD3 ARG 78 + H SER 79 OK 95 96 100 100 1.8-5.1 3.5/1035=72, 3.0/2830=63, 1.8/1029=58, 2838=52...(11) QB PRO 40 - H SER 79 far 0 73 0 - 7.5-16.5 HB3 TRP 72 - H SER 79 far 0 100 0 - 8.3-15.5 Violated in 10 structures by 0.15 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 1 out of 6 assignments used, quality = 0.35: QG GLN 82 + H SER 79 OK 35 63 70 80 3.4-6.5 1056/322=45, 2934=40, 4.3/320=32, 1354/326=4 HG2 GLU 113 - H SER 379 far 2 99 3 - 4.4-85.6 HG2 GLU 113 - H SER 79 far 0 99 0 - 7.6-17.2 QG GLN 82 - H SER 379 far 0 63 0 - 9.0-69.2 QB GLU 90 - H SER 379 far 0 100 0 - 9.9-70.4 HG2 GLN 59 - H SER 379 far 0 60 0 - 10.0-79.8 Violated in 19 structures by 1.48 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 7 57 13 - 3.7-8.8 Violated in 20 structures by 3.35 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 4 assignments used, quality = 0.00: HB2 LYS 80 + H SER 79 far 12 81 15 - 4.3-6.8 HB2 LYS 80 + H SER 379 far 4 81 5 - 4.1-95.6 QB ARG 66 + H SER 379 far 0 98 0 - 5.4-68.3 QB ARG 66 + H SER 79 far 0 98 0 - 8.4-13.6 Violated in 20 structures by 1.89 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 14 assignments used, quality = 0.99: HG2 ARG 78 + H SER 79 OK 98 99 100 99 2.3-4.8 2.9/1035=58, 2830=51, 3.8/328=50, 3.0/1030=41...(13) QE MET 83 + H SER 79 OK 62 97 68 95 2.4-6.8 1645/1035=37, 1648/349=30, 1650/4.6=24, 1642/2839=21...(18) HB2 ARG 108 - H SER 79 far 7 100 8 - 4.5-22.3 QE MET 83 - H SER 379 far 5 97 5 - 3.3-56.5 QD LYS 80 - H SER 79 far 4 81 5 - 4.2-7.6 HG2 ARG 70 - H SER 79 far 0 87 0 - 5.7-13.3 QB LEU 84 - H SER 79 far 0 99 0 - 5.8-9.1 QB LEU 84 - H SER 379 far 0 99 0 - 6.0-68.8 QD LYS 80 - H SER 379 far 0 81 0 - 6.1-76.2 HB2 LEU 86 - H SER 79 far 0 100 0 - 7.1-12.9 HB2 LEU 62 - H SER 379 far 0 97 0 - 8.9-82.8 HG3 PRO 109 - H SER 79 far 0 93 0 - 9.2-20.4 HB2 ARG 108 - H SER 379 far 0 100 0 - 9.7-81.4 Violated in 7 structures by 0.11 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 10 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 98 1.4-4.5 3.0/328=61, 4.6=47, 2.9/2830=39, 3.5/1030=35...(14) QG ARG 108 - H SER 79 far 9 87 10 - 4.6-19.3 HB3 LYS 80 - H SER 379 far 2 96 3 - 4.6-95.3 HB3 LYS 80 - H SER 79 far 0 96 0 - 5.4-7.3 HG3 ARG 70 - H SER 79 far 0 87 0 - 6.9-13.1 HB3 ARG 78 - H SER 379 far 0 87 0 - 7.9-90.2 QG ARG 108 - H SER 379 far 0 87 0 - 8.4-63.8 HG3 ARG 70 - H SER 379 far 0 87 0 - 9.8-90.0 QB ALA 117 - H SER 379 far 0 96 0 - 9.8-46.7 Violated in 4 structures by 0.16 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 4.86 A): 2 out of 10 assignments used, quality = 0.97: QG2 VAL 77 + H SER 79 OK 95 96 100 100 1.7-5.4 2766=67, 1738/4.6=63, 1729/1035=54, 1730/4.9=51...(14) QG1 VAL 77 + H SER 79 OK 35 100 35 100 1.8-7.2 2.1/2766=62, 4.3/321=59, 5.7/328=51, 6.6/1035=37...(13) ?HB3 LEU 73 - H SER 79 far 17 100 18 - 5.2-11.2 QD2 LEU 86 - H SER 79 lone 5 99 33 16 3.3-10.6 2802/1030=7, 2808/2839=5, 3992/340=4 QG1 VAL 88 - H SER 379 far 0 98 0 - 6.4-57.2 QG1 VAL 88 - H SER 79 far 0 98 0 - 7.2-12.3 QD2 LEU 86 - H SER 379 far 0 99 0 - 8.9-58.0 QG1 VAL 77 - H SER 379 far 0 100 0 - 9.3-53.8 QD2 LEU 118 - H SER 79 far 0 89 0 - 9.8-18.9 QQG VAL 104 - H SER 79 far 0 68 0 - 9.9-17.8 Violated in 2 structures by 0.04 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 1.9-4.7 1.8/1039=83, 2895=64, 731/2.9=64, 2864/4.0=60...(15) HE3 LYS 80 - H LYS 380 far 5 99 5 - 3.3-01.6 Violated in 1 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 6 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-4.0 1.8/1037=75, 285/2.9=63, 2893=60, 2868/4.0=58...(17) HD2 ARG 78 - H LYS 80 far 11 87 13 - 5.0-9.0 HE2 LYS 80 - H LYS 380 far 5 100 5 - 2.4-00.1 HD2 ARG 78 - H LYS 380 far 0 87 0 - 6.5-90.5 HD2 ARG 66 - H LYS 80 far 0 99 0 - 7.7-18.8 HB2 PHE 92 - H LYS 80 far 0 81 0 - 9.0-19.8 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 16 assignments used, quality = 0.98: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.7-4.2 2.5/1039=60, 5.1=59, 289/4.0=59, 2.5/1041=58...(13) QE MET 83 + H LYS 80 OK 71 87 83 99 2.4-6.4 8127/2.9=56, 8123/1041=42, 1650=42, 1649/334=38...(16) QB LEU 84 - H LYS 80 poor 16 100 20 78 2.9-9.1 ~2861=30, ~2904=22, 284/2.9=18, ~816=15...(9) HG2 ARG 70 - H LYS 80 far 7 97 8 - 2.6-15.0 HG LEU 89 - H LYS 80 far 6 73 8 - 4.6-18.6 QD LYS 80 - H LYS 380 far 5 93 5 - 4.5-78.9 QE MET 83 - H LYS 380 far 4 87 5 - 4.2-59.4 HG2 ARG 78 - H LYS 80 far 2 95 3 - 5.7-8.5 ?HB3 LEU 73 - H LYS 80 far 1 28 5 - 4.9-11.2 HB2 ARG 108 - H LYS 80 far 0 99 0 - 6.2-22.1 QB LEU 84 - H LYS 380 far 0 100 0 - 6.5-71.5 HG2 ARG 78 - H LYS 380 far 0 95 0 - 6.6-91.1 HG3 PRO 109 - H LYS 80 far 0 99 0 - 7.5-21.8 HG2 ARG 70 - H LYS 380 far 0 97 0 - 8.7-93.5 HB2 LEU 86 - H LYS 80 far 0 98 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.6-4.6 5.1=82, 3.6/1039=61, 3.6/1037=58, 1047/334=57...(10) ?HB3 LEU 73 - H LYS 80 far 7 97 8 - 4.9-11.2 HG3 LYS 80 - H LYS 380 far 5 100 5 - 3.4-00.5 Violated in 1 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 2 out of 10 assignments used, quality = 0.97: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.4-3.7 4.0=100 HB3 ARG 78 + H LYS 80 OK 31 87 43 85 4.4-7.5 1035/4.6=53, 1645/1650=28, 7.3/332=21, 7.5=20...(7) QG ARG 108 - H LYS 80 far 13 87 15 - 3.8-18.9 HG3 ARG 70 - H LYS 80 far 7 87 8 - 3.7-14.1 HB3 LYS 80 - H LYS 380 far 5 96 5 - 3.5-98.8 ?HB3 LEU 73 - H LYS 80 far 3 61 5 - 4.9-11.2 HB3 ARG 78 - H LYS 380 far 2 87 3 - 4.0-93.7 HG3 ARG 70 - H LYS 380 far 0 87 0 - 8.7-93.2 HB2 ARG 44 - H LYS 80 far 0 99 0 - 9.4-18.8 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 6 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-3.1 4.0=100 HB2 LYS 80 - H LYS 380 far 5 99 5 - 1.7-98.7 QB ARG 66 - H LYS 80 far 2 87 3 - 5.3-15.2 HB3 PRO 109 - H LYS 80 far 0 99 0 - 6.9-20.4 HB3 PRO 112 - H LYS 80 far 0 60 0 - 6.9-16.3 QB ARG 66 - H LYS 380 far 0 87 0 - 8.0-71.1 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 6 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 1.8-5.4 2.5/2896=75, 3.6/1047=72, 4.8/1049=71, 4.8/1048=64...(13) HD2 ARG 78 - H GLU 81 far 17 100 18 - 4.4-10.1 HE2 LYS 80 - H GLU 381 far 2 81 3 - 3.9-97.8 HD2 ARG 66 - H GLU 81 far 0 60 0 - 6.8-19.0 HD3 ARG 66 - H GLU 81 far 0 78 0 - 6.9-18.8 HD2 ARG 78 - H GLU 381 far 0 100 0 - 7.7-89.9 Violated in 11 structures by 0.15 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.55 A): 1 out of 9 assignments used, quality = 0.95: QD1 LEU 84 + H GLU 81 OK 95 100 95 100 3.4-6.2 2861/3.6=51, 3028/2913=50, 2860/1049=50, 2849/1048=47...(13) QD2 LEU 89 - H GLU 81 far 17 100 18 - 3.1-12.8 QD2 LEU 89 - H GLU 381 far 2 100 3 - 5.8-56.7 ?HB3 LEU 73 - H GLU 81 far 2 95 3 - 6.0-11.2 QD1 LEU 87 - H GLU 81 far 0 100 0 - 6.6-9.6 QD1 LEU 84 - H GLU 381 far 0 100 0 - 7.5-59.5 QD1 LEU 87 - H GLU 381 far 0 100 0 - 7.7-56.6 QD1 LEU 65 - H GLU 81 far 0 95 0 - 8.7-16.6 Violated in 9 structures by 0.38 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 2.5-5.1 3.0/1049=85, 3.0/1048=74, 2.5/2896=57, 5.4=54...(15) HG3 LYS 80 - H GLU 381 far 2 99 3 - 5.1-98.2 Violated in 11 structures by 0.16 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 100 2.4-4.3 1.8/1049=89, 4.7=52, 3.0/1047=46, 4.0/334=40...(18) HB3 ARG 78 - H GLU 81 far 9 87 10 - 4.4-9.3 HG3 ARG 70 - H GLU 81 far 4 87 5 - 3.4-14.9 HB3 LYS 80 - H GLU 381 far 2 96 3 - 3.1-96.2 QG ARG 108 - H GLU 81 far 2 87 3 - 4.0-16.3 HB3 ARG 78 - H GLU 381 far 0 87 0 - 5.5-91.0 HG3 ARG 70 - H GLU 381 far 0 87 0 - 6.6-91.1 QB ALA 117 - H GLU 81 far 0 96 0 - 9.4-19.1 Violated in 12 structures by 0.17 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 1 out of 8 assignments used, quality = 0.79: HB2 LYS 80 + H GLU 81 OK 79 83 100 95 2.3-4.1 1.8/1048=51, 3.0/1047=30, 4.7=30, 4.0/334=26...(17) HB2 LYS 80 - H GLU 381 far 4 83 5 - 2.4-97.2 HB2 ARG 74 - H GLU 81 far 2 63 3 - 4.0-14.6 HB3 GLU 113 - H GLU 81 far 0 71 0 - 5.3-19.0 HB3 PRO 109 - H GLU 81 far 0 99 0 - 6.8-17.9 HB3 PRO 112 - H GLU 81 far 0 92 0 - 6.9-13.8 HB3 GLU 113 - H GLU 381 far 0 71 0 - 7.6-87.9 HB2 ARG 74 - H GLU 381 far 0 63 0 - 9.5-86.5 Violated in 11 structures by 0.31 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 2 out of 14 assignments used, quality = 0.92: HB2 GLU 81 + H GLU 81 OK 85 87 100 97 2.1-3.6 1.8/2920=48, 4.0=47, 2.9/1051=41, 2.9/2912=33...(18) QB GLN 82 + H GLU 81 OK 49 100 55 89 3.6-5.5 3.4/335=37, 4.0/350=23, 2.1/1052=18, 2.5/346=16...(15) QB GLU 76 - H GLU 81 far 12 100 13 - 3.3-11.5 QG PRO 75 - H GLU 81 far 2 98 3 - 3.7-11.0 QB ARG 70 - H GLU 81 far 2 89 3 - 4.3-13.5 HB2 GLU 81 - H GLU 381 far 2 87 3 - 3.3-93.4 HB2 GLU 113 - H GLU 81 far 2 81 3 - 4.5-18.1 HB2 PRO 109 - H GLU 81 far 0 100 0 - 5.3-18.3 QG PRO 75 - H GLU 381 far 0 98 0 - 5.8-70.4 QB GLN 82 - H GLU 381 far 0 100 0 - 6.1-70.9 HB2 GLU 113 - H GLU 381 far 0 81 0 - 6.8-87.3 QB ARG 70 - H GLU 381 far 0 89 0 - 7.3-68.3 HG LEU 93 - H GLU 81 far 0 100 0 - 8.9-20.9 QB GLU 76 - H GLU 381 far 0 100 0 - 9.6-70.2 Violated in 10 structures by 0.10 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 9 assignments used, quality = 0.83: HG3 GLU 81 + H GLU 81 OK 83 83 100 100 1.8-4.3 1.8/2912=59, 2.9/2921=54, 2.9/2920=53, 2907/3.0=49...(18) HB2 MET 83 - H GLU 81 far 14 83 18 - 4.1-7.0 HG3 GLU 113 - H GLU 81 far 7 73 10 - 3.1-16.3 HG3 GLU 81 - H GLU 381 far 2 83 3 - 3.2-96.0 HB VAL 77 - H GLU 81 far 0 98 0 - 5.7-11.9 HB2 MET 83 - H GLU 381 far 0 83 0 - 5.8-92.6 HG3 GLU 113 - H GLU 381 far 0 73 0 - 7.1-90.0 HB VAL 77 - H GLU 381 far 0 98 0 - 9.1-87.6 HG3 GLU 41 - H GLU 81 far 0 99 0 - 9.3-22.8 Violated in 5 structures by 0.12 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 8 assignments used, quality = 0.99: HG2 GLU 81 + H GLU 81 OK 99 99 100 100 1.8-4.5 1.8/1051=75, 2912=69, 2.9/2921=55, 2.9/2920=55...(17) QG GLN 82 + H GLU 81 OK 60 83 78 94 3.1-6.2 4.4/335=40, 4.3/350=32, 2.1/1050=30, 3.3/346=20...(15) HG2 GLU 81 - H GLU 381 far 2 99 3 - 1.9-95.3 QG GLN 82 - H GLU 381 far 2 83 3 - 5.0-70.7 QG GLN 105 - H GLU 81 far 0 71 0 - 5.3-21.6 HG3 GLN 71 - H GLU 381 far 0 73 0 - 5.6-86.6 QG GLN 107 - H GLU 81 far 0 95 0 - 6.4-20.0 HG3 GLN 71 - H GLU 81 far 0 73 0 - 8.3-16.6 Violated in 2 structures by 0.02 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 2.8-3.6 3.6=100 HA2 GLY 110 - H GLN 82 far 3 68 5 - 4.0-15.7 HA GLU 81 - H GLN 382 far 2 96 3 - 4.7-94.3 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.09 A): 1 out of 6 assignments used, quality = 0.57: HE2 LYS 80 + H GLN 82 OK 57 95 65 93 3.3-7.5 2894/335=52, 2871/1060=38, 285/6.4=35, 2868/8.0=24...(10) HE2 LYS 80 - H GLN 382 far 2 95 3 - 5.3-95.3 HA CYS 69 - H GLN 82 far 0 78 0 - 6.6-15.9 HD2 ARG 66 - H GLN 82 far 0 100 0 - 7.7-18.0 HD2 ARG 66 - H GLN 382 far 0 100 0 - 9.2-92.7 HA CYS 69 - H GLN 382 far 0 78 0 - 9.9-87.5 Violated in 15 structures by 1.06 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: HB3 TRP 72 + H GLN 82 far 0 73 0 - 6.4-15.8 QB PRO 40 + H GLN 82 far 0 100 0 - 8.5-17.1 Violated in 20 structures by 6.77 A. Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 1 out of 8 assignments used, quality = 0.71: QG GLN 82 + H GLN 82 OK 71 81 100 88 1.6-3.4 4.4=39, 1031/322=30, 4.3/338=29, 305/3.0=26...(13) HG2 GLU 113 - H GLN 82 far 0 100 0 - 5.4-16.3 QG GLN 82 - H GLN 382 far 0 81 0 - 5.8-70.3 HG2 GLU 113 - H GLN 382 far 0 100 0 - 7.0-88.9 HG3 GLN 71 - H GLN 382 far 0 89 0 - 7.1-89.2 QG GLN 107 - H GLN 82 far 0 63 0 - 7.2-20.4 QB GLU 90 - H GLN 82 far 0 100 0 - 8.2-13.3 HG3 GLN 71 - H GLN 82 far 0 89 0 - 9.7-16.9 Violated in 4 structures by 0.11 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.22: HG2 GLU 85 + H GLN 82 OK 22 85 48 54 3.2-7.9 2.5/3042=23, 1.8/3037=19, 3040=16, ~362=9 HG2 GLU 114 - H GLN 82 far 4 85 5 - 3.5-16.3 HG2 GLU 76 - H GLN 82 far 0 90 0 - 5.5-12.6 QG GLN 105 - H GLN 82 far 0 60 0 - 6.5-21.7 HG2 GLU 114 - H GLN 382 far 0 85 0 - 7.6-84.3 HG2 GLU 85 - H GLN 382 far 0 85 0 - 7.8-91.7 Violated in 20 structures by 1.77 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.99: HG3 GLU 81 + H GLN 82 OK 99 99 100 100 1.8-4.5 2914=77, 2.9/1062=65, 2907/3.6=56, 1.8/2911=47...(13) HB2 MET 83 + H GLN 82 OK 51 99 55 94 4.1-6.1 1.8/1061=62, 3.8/338=51, 6.7/1056=19, 6.9=18...(11) HG3 GLU 113 - H GLN 82 far 2 100 3 - 4.5-15.9 HG3 GLU 81 - H GLN 382 far 2 99 3 - 5.1-95.0 HG3 GLU 113 - H GLN 382 far 0 100 0 - 5.8-89.4 HB2 MET 83 - H GLN 382 far 0 99 0 - 7.2-90.1 Violated in 8 structures by 0.07 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 8 assignments used, quality = 0.00: HB2 ARG 74 + H GLN 82 far 2 92 3 - 3.4-13.9 HB3 PRO 109 + H GLN 82 far 0 83 0 - 5.4-17.3 HB3 GLU 113 + H GLN 382 far 0 96 0 - 5.7-87.3 HB3 GLU 113 + H GLN 82 far 0 96 0 - 5.9-17.1 HB3 PRO 112 + H GLN 82 far 0 100 0 - 7.6-14.5 HB3 PRO 112 + H GLN 382 far 0 100 0 - 8.9-90.1 HB3 PRO 109 + H GLN 382 far 0 83 0 - 9.3-82.1 HB2 LEU 93 + H GLN 82 far 0 73 0 - 10.0-19.1 Violated in 20 structures by 4.84 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 2 out of 10 assignments used, quality = 0.59: HB3 LYS 80 + H GLN 82 OK 44 96 48 96 4.5-6.4 1048/335=61, 2871/1054=35, 3.0/2905=33, 6.7/1062=24...(12) HB3 ARG 78 + H GLN 82 OK 27 87 35 89 3.2-8.7 1035/322=55, 3.5/2836=37, 1077/338=22, 1645/1646=18...(9) QG ARG 108 - H GLN 82 far 7 87 8 - 4.8-16.6 HB3 LYS 80 - H GLN 382 far 2 96 3 - 3.8-93.7 HG3 ARG 70 - H GLN 82 far 2 87 3 - 5.6-13.8 HG3 ARG 70 - H GLN 382 far 0 87 0 - 6.9-90.1 HB3 ARG 78 - H GLN 382 far 0 87 0 - 7.3-88.5 QB ALA 117 - H GLN 82 far 0 96 0 - 8.7-17.8 Violated in 19 structures by 0.85 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.73: HB3 MET 83 + H GLN 82 OK 73 89 88 94 3.3-6.3 3.8/338=63, 1.8/1058=30, 6.7/1056=27, 6.9=25...(10) HG2 LYS 80 - H GLN 82 poor 16 71 23 - 3.8-7.8 HG2 LYS 80 - H GLN 382 far 2 71 3 - 5.1-94.5 HB3 MET 83 - H GLN 382 far 0 89 0 - 7.5-89.4 Violated in 12 structures by 0.58 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.50 A): 1 out of 10 assignments used, quality = 0.58: HB3 GLU 81 + H GLN 82 OK 58 60 100 97 2.1-3.9 1.8/2922=48, 4.6=43, 2.9/2914=43, 4.0/335=40...(13) QB GLU 76 - H GLN 82 far 8 78 10 - 3.2-12.2 HB2 PRO 109 - H GLN 82 far 4 78 5 - 3.7-18.1 HB3 GLU 81 - H GLN 382 far 2 60 3 - 2.8-93.5 QG PRO 75 - H GLN 82 far 0 87 0 - 5.2-10.5 QB ARG 70 - H GLN 82 far 0 97 0 - 5.7-12.3 QG PRO 75 - H GLN 382 far 0 87 0 - 7.4-69.5 QB ARG 70 - H GLN 382 far 0 97 0 - 7.6-68.2 HB2 PRO 109 - H GLN 382 far 0 78 0 - 9.0-81.4 HB2 LEU 65 - H GLN 82 far 0 78 0 - 9.8-19.0 Violated in 11 structures by 0.11 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 2.1-4.1 3.5=100 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 7.2-13.4 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 7.9-12.9 HB3 LEU 62 - HE21 GLN 391 far 0 78 0 - 8.8-85.8 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 2 out of 11 assignments used, quality = 0.99: QB ALA 95 + HE21 GLN 91 OK 97 99 100 98 1.8-5.2 1719/1.7=82, 1720=40, ~446=36, 2.1/416=31...(9) QG ARG 48 + HE21 GLN 91 OK 50 100 65 76 2.7-18.9 3.4/414=52, ~1995=30, 1162/1.7=23, 5.9/416=9 QG ARG 48 - HE21 GLN 391 far 5 100 5 - 3.5-66.2 HG LEU 45 - HE21 GLN 91 far 0 100 0 - 6.7-26.5 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 7.8-24.7 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 7.9-13.7 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 8.0-20.6 HG LEU 45 - HE21 GLN 391 far 0 100 0 - 8.8-82.5 QG ARG 46 - HE21 GLN 391 far 0 63 0 - 8.8-67.3 QB ALA 43 - HE21 GLN 391 far 0 97 0 - 9.5-53.5 QG ARG 66 - HE21 GLN 391 far 0 63 0 - 9.8-67.9 Violated in 4 structures by 0.11 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-3.8 3.5=100 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 6.3-13.0 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 7.1-13.4 HG LEU 86 - HE21 GLN 91 far 0 71 0 - 9.1-15.0 HG LEU 86 - HE21 GLN 391 far 0 71 0 - 9.5-88.1 HG3 PRO 112 - HE21 GLN 391 far 0 98 0 - 9.9-87.9 HG LEU 84 - HE21 GLN 91 far 0 96 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 1 out of 6 assignments used, quality = 0.23: HA LEU 73 + H MET 83 OK 23 71 33 99 5.2-9.4 2.9/1075=75, 4.1/1072=62, ~2974=53, 4.1/1073=48...(7) QD ARG 74 - H MET 83 far 5 92 5 - 4.6-12.4 HD2 ARG 70 - H MET 83 far 4 87 5 - 5.8-13.3 HD2 ARG 44 - H MET 83 far 0 65 0 - 6.9-15.7 HD2 ARG 70 - H MET 383 far 0 87 0 - 8.2-89.4 HA LEU 73 - H MET 383 far 0 71 0 - 8.6-84.6 Violated in 19 structures by 1.80 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 2 out of 8 assignments used, quality = 0.71: HD2 ARG 78 + H MET 83 OK 49 100 50 99 3.2-10.2 3.5/1077=76, 1642/1648=58, 2836/338=52, ~2812=46...(7) HE2 LYS 80 + H MET 83 OK 42 93 53 87 4.7-8.1 1044/350=49, 285/2903=45, 1054/338=24, 8.8/2918=16...(6) HE2 LYS 80 - H MET 383 far 0 93 0 - 6.8-96.7 HD2 ARG 66 - H MET 83 far 0 78 0 - 7.9-15.6 HD3 ARG 66 - H MET 83 far 0 60 0 - 7.9-15.6 HD2 ARG 66 - H MET 383 far 0 78 0 - 8.4-90.5 HD3 ARG 66 - H MET 383 far 0 60 0 - 9.0-89.4 HD2 ARG 78 - H MET 383 far 0 100 0 - 9.8-88.3 Violated in 17 structures by 0.51 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.98: HG2 MET 83 + H MET 83 OK 98 100 100 98 1.8-4.6 2984=56, 1.8/2981=43, 3.3/1648=39, 4.9/348=28...(16) HB2 CYS 69 - H MET 83 far 0 100 0 - 6.2-12.3 HG2 MET 83 - H MET 383 far 0 100 0 - 6.6-89.6 HB2 CYS 69 - H MET 383 far 0 100 0 - 7.5-89.3 HD3 ARG 44 - H MET 83 far 0 96 0 - 7.5-15.8 Violated in 12 structures by 0.36 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 77 + H MET 83 far 5 100 5 - 3.4-10.8 HB VAL 77 + H MET 383 far 0 100 0 - 8.0-87.1 HG3 GLU 41 + H MET 83 far 0 99 0 - 9.5-20.4 Violated in 20 structures by 6.19 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 2 out of 18 assignments used, quality = 0.91: QE MET 83 + H MET 83 OK 86 87 100 99 1.6-4.1 1648=54, 3.3/1068=46, 1640/3.0=42, 8124/3.8=33...(20) QB LEU 84 + H MET 83 OK 34 100 35 97 4.0-5.4 3.1/348=50, 3000/3.8=32, 3014=32, 2.3/1074=27...(17) HB2 ARG 108 - H MET 83 far 5 99 5 - 3.5-20.2 HG2 ARG 78 - H MET 83 far 5 95 5 - 4.6-9.3 QD LYS 80 - H MET 83 far 5 93 5 - 4.1-7.3 HG2 ARG 70 - H MET 83 far 2 97 3 - 4.5-11.1 QE MET 83 - H MET 383 far 2 87 3 - 4.2-56.3 HG LEU 89 - H MET 83 far 0 73 0 - 5.1-14.6 HB2 LEU 86 - H MET 83 far 0 98 0 - 5.4-8.2 HG3 PRO 109 - H MET 83 far 0 99 0 - 7.4-18.5 QD LYS 80 - H MET 383 far 0 93 0 - 7.6-76.2 QB LEU 84 - H MET 383 far 0 100 0 - 7.6-69.7 HB2 LEU 86 - H MET 383 far 0 98 0 - 7.8-90.2 HG2 ARG 70 - H MET 383 far 0 97 0 - 8.0-89.8 HG LEU 89 - H MET 383 far 0 73 0 - 9.3-86.4 HG2 ARG 78 - H MET 383 far 0 95 0 - 9.8-87.9 Violated in 14 structures by 0.24 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 73 + H MET 83 OK 89 93 95 100 3.6-6.5 1784/3.0=82, 3.1/1075=66, 2937/1648=65, 2964/3.8=61...(19) QD2 LEU 73 - H MET 383 far 2 93 3 - 5.4-55.6 Violated in 5 structures by 0.27 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + H MET 83 OK 99 99 100 100 2.3-5.7 2.1/1072=81, 1924/3.0=77, 3.1/1075=71, 1635/1648=70...(21) ?HB3 LEU 73 + H MET 83 OK 24 39 75 84 4.8-8.3 1777/1072=20, 2963/3.8=19, 2969/3.8=18, 1081/348=18...(12) QD1 LEU 73 - H MET 383 far 5 99 5 - 4.2-56.7 QD2 LEU 62 - H MET 383 far 0 96 0 - 7.7-55.1 QD2 LEU 62 - H MET 83 far 0 96 0 - 8.1-12.9 HB3 ARG 44 - H MET 83 far 0 81 0 - 9.3-15.6 Violated in 4 structures by 0.06 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + H MET 83 OK 99 99 100 100 2.1-5.1 8316/3.0=80, 3025/348=71, 8318/3.6=64, 2.3/3014=54...(17) QD1 LEU 87 + H MET 83 OK 38 99 40 96 4.2-7.8 3133/1072=41, 3097/353=41, 3115/1073=30, 3123/6.4=27...(13) ?HB3 LEU 73 + H MET 83 OK 20 95 23 96 4.8-8.3 2974/3.0=62, 1636/1648=27, 2962/3.8=23, 1932/1072=21...(14) QD2 LEU 89 - H MET 83 far 7 100 8 - 4.6-11.4 QD1 LEU 87 - H MET 383 far 2 99 3 - 4.6-56.1 QD2 LEU 89 - H MET 383 far 0 100 0 - 6.0-54.5 QD1 LEU 84 - H MET 383 far 0 99 0 - 7.1-58.6 QD1 LEU 65 - H MET 83 far 0 83 0 - 8.0-13.8 Violated in 1 structures by 0.03 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 1 out of 5 assignments used, quality = 0.60: ?HB3 LEU 73 + H MET 83 OK 60 100 60 100 4.8-8.3 1894/1072=73, 1898/2981=69, 1899/1066=62, 1895/1073=59...(11) QD1 LEU 93 - H MET 83 far 0 73 0 - 7.4-14.3 QD2 LEU 68 - H MET 83 far 0 97 0 - 9.3-14.9 QD1 LEU 118 - H MET 83 far 0 65 0 - 9.7-15.8 Violated in 19 structures by 1.34 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 2 out of 6 assignments used, quality = 0.78: HB2 LEU 73 + H MET 83 OK 58 93 63 100 3.6-8.6 1.8/1075=80, 3.1/1072=64, ~2974=62, 2.9/1066=61...(12) ?HB3 LEU 73 + H MET 83 OK 47 91 60 86 4.8-8.3 1781/1072=54, 1920/1073=29, 1903/2981=28, 235/1066=25...(6) HB2 LEU 73 - H MET 383 far 2 93 3 - 6.3-86.3 QB ALA 116 - H MET 383 far 0 73 0 - 7.9-51.6 QB ALA 116 - H MET 83 far 0 73 0 - 9.6-15.9 Violated in 8 structures by 0.41 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 1 out of 9 assignments used, quality = 0.37: HB3 ARG 78 + H MET 83 OK 37 97 43 91 2.4-8.9 1645/1648=50, 2946/1068=38, 4.6/320=34, 2953/2981=26...(8) ?HB3 LEU 73 - H MET 83 poor 11 57 20 - 4.8-8.3 QG ARG 108 - H MET 83 far 2 97 3 - 3.1-17.9 HG3 ARG 70 - H MET 83 far 2 97 3 - 5.3-12.4 HB3 ARG 78 - H MET 383 far 0 97 0 - 7.4-89.9 HG3 ARG 70 - H MET 383 far 0 97 0 - 8.1-90.2 QB ALA 117 - H MET 383 far 0 90 0 - 9.6-47.6 QG ARG 108 - H MET 383 far 0 97 0 - 9.8-64.7 Violated in 20 structures by 2.68 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 8 assignments used, quality = 0.94: HB2 MET 83 + H LEU 84 OK 94 95 100 100 1.3-3.8 4.3=51, 1083/355=43, 3.8/348=43, 3000/3.1=39...(21) HG3 GLU 81 - H LEU 84 far 2 95 3 - 4.7-7.9 HG3 GLU 113 - H LEU 84 far 2 89 3 - 4.6-12.5 HB2 MET 83 - H LEU 384 far 0 95 0 - 5.0-91.5 HB VAL 77 - H LEU 384 far 0 90 0 - 5.4-86.3 HG3 GLU 113 - H LEU 384 far 0 89 0 - 6.0-86.8 HB VAL 77 - H LEU 84 far 0 90 0 - 6.3-12.3 HG3 GLU 81 - H LEU 384 far 0 95 0 - 8.1-92.7 Violated in 2 structures by 0.03 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 2 out of 17 assignments used, quality = 0.99: QB LEU 84 + H LEU 84 OK 98 99 100 99 2.2-2.9 3.1=71, 2.3/3025=42, 2.5/3022=36, 1087/355=31...(21) QE MET 83 + H LEU 84 OK 64 97 70 94 1.3-4.3 1647=30, 8124/1078=28, 1636/3025=27, 1640/3.6=26...(19) ?HB3 LEU 73 - H LEU 84 poor 7 27 25 - 2.7-8.7 HG2 ARG 70 - H LEU 84 far 4 87 5 - 4.0-12.5 QD LYS 80 - H LEU 84 far 0 81 0 - 4.8-7.3 HB2 LEU 86 - H LEU 84 far 0 100 0 - 5.0-7.6 HB2 ARG 108 - H LEU 84 far 0 100 0 - 5.2-19.8 QE MET 83 - H LEU 384 far 0 97 0 - 5.8-56.3 HG2 ARG 70 - H LEU 384 far 0 87 0 - 6.0-89.9 HG2 ARG 78 - H LEU 84 far 0 99 0 - 6.3-11.4 HB2 LEU 86 - H LEU 384 far 0 100 0 - 6.4-90.2 HG3 PRO 109 - H LEU 84 far 0 93 0 - 6.7-18.2 HG2 ARG 78 - H LEU 384 far 0 99 0 - 8.6-87.8 QD LYS 80 - H LEU 384 far 0 81 0 - 9.0-76.2 HB2 LEU 62 - H LEU 84 far 0 97 0 - 9.8-16.1 QB LEU 84 - H LEU 384 far 0 99 0 - 9.9-69.3 Violated in 4 structures by 0.01 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.3-2.7 3025=99, 2.1/3022=59, 8316/3.6=46, 2.3/1079=45...(21) QD1 LEU 87 + H LEU 84 OK 68 100 70 98 2.8-5.9 3123/3.0=52, 3097=32, 3117/3.1=27, ~3124=23...(22) ?HB3 LEU 73 + H LEU 84 OK 37 95 48 82 2.7-8.7 2974/3.6=26, 1636/1647=16, 2962/4.3=15, 2968/1078=14...(14) QD2 LEU 89 - H LEU 84 far 7 100 8 - 3.8-10.0 QD1 LEU 87 - H LEU 384 far 0 100 0 - 5.6-55.8 QD1 LEU 65 - H LEU 84 far 0 95 0 - 6.8-13.3 QD2 LEU 89 - H LEU 384 far 0 100 0 - 7.8-54.1 QD1 LEU 84 - H LEU 384 far 0 100 0 - 7.9-58.6 QD1 LEU 65 - H LEU 384 far 0 95 0 - 9.7-56.6 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 7 assignments used, quality = 0.97: QD1 LEU 73 + H LEU 84 OK 97 99 98 100 2.0-4.5 2997/3025=95, 2993/3022=77, 2.1/1082=70, 1924/3.6=67...(31) ?HB3 LEU 73 + H LEU 84 OK 25 39 80 81 2.7-8.7 1777/1082=19, 2940/3.0=18, 2969/1078=18, 2963/4.3=17...(10) QD1 LEU 73 - H LEU 384 far 5 99 5 - 2.4-56.7 ?HB3 LEU 73 - H LEU 384 far 2 39 5 - 5.5-87.4 QD2 LEU 62 - H LEU 84 far 0 96 0 - 6.5-12.5 HB3 ARG 44 - H LEU 84 far 0 81 0 - 7.8-14.0 QD2 LEU 62 - H LEU 384 far 0 96 0 - 8.8-54.7 Violated in 1 structures by 0.10 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + H LEU 84 OK 96 99 98 100 1.6-5.6 3067/3025=91, 2938/3.1=86, 1784/3.6=82, 1072/348=70...(30) QD2 LEU 73 - H LEU 384 far 5 99 5 - 2.8-55.6 Violated in 1 structures by 0.14 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.32: HB2 MET 83 + H GLU 85 OK 32 65 53 93 3.8-5.9 1078/355=36, 3000/1087=33, 1093/360=32, 3004/3024=27...(14) HG3 GLU 81 - H GLU 85 far 8 65 13 - 3.8-9.6 HB VAL 77 - H GLU 85 far 0 100 0 - 5.9-14.0 HB2 MET 83 - H GLU 385 far 0 65 0 - 6.9-89.7 HB VAL 77 - H GLU 385 far 0 100 0 - 7.6-86.9 HG3 GLU 81 - H GLU 385 far 0 65 0 - 9.2-93.6 Violated in 20 structures by 1.49 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.27: HB VAL 88 + H GLU 85 OK 27 95 35 80 3.6-7.5 2.1/1089=31, ~3151=21, 2.1/1090=17, ~3032=16...(11) HB2 LEU 87 - H GLU 85 far 2 98 3 - 4.4-7.7 HB2 LEU 87 - H GLU 385 far 0 98 0 - 8.3-85.9 Violated in 20 structures by 1.95 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 9 assignments used, quality = 0.69: HG2 GLU 85 + H GLU 85 OK 69 78 100 88 1.9-4.0 326/3.0=38, 1.8/3037=27, 3040=26, ~1389=24...(13) HG2 GLU 81 - H GLU 85 far 0 100 0 - 4.8-10.1 QG GLN 105 - H GLU 85 far 0 96 0 - 5.3-17.7 HG2 GLU 76 - H GLU 85 far 0 71 0 - 5.8-13.5 HG2 GLU 114 - H GLU 85 far 0 78 0 - 7.0-13.2 QG GLN 107 - H GLU 85 far 0 68 0 - 7.2-17.7 HG2 GLU 114 - H GLU 385 far 0 78 0 - 7.3-82.6 HG2 GLU 81 - H GLU 385 far 0 100 0 - 7.7-92.9 HG2 GLU 85 - H GLU 385 far 0 78 0 - 9.9-91.5 Violated in 5 structures by 0.11 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 1 out of 14 assignments used, quality = 0.23: QB GLN 82 + H GLU 85 OK 23 100 28 85 4.2-6.0 2.5/385=52, 4.0/356=27, 5.6/1083=21, 6.7/355=13...(12) HB2 GLU 81 - H GLU 85 far 7 97 8 - 3.7-8.2 QG PRO 75 - H GLU 85 far 7 90 8 - 2.3-11.0 QB GLU 76 - H GLU 85 far 2 96 3 - 4.4-13.2 QB ARG 70 - H GLU 85 far 0 73 0 - 4.9-12.6 HB2 GLU 113 - H GLU 385 far 0 93 0 - 6.0-85.1 HB2 GLU 113 - H GLU 85 far 0 93 0 - 6.1-12.0 QB GLN 82 - H GLU 385 far 0 100 0 - 6.1-68.9 QB ARG 70 - H GLU 385 far 0 73 0 - 6.6-66.6 HB2 PRO 109 - H GLU 85 far 0 96 0 - 6.6-14.7 HG LEU 93 - H GLU 85 far 0 99 0 - 6.8-15.8 HB2 GLU 81 - H GLU 385 far 0 97 0 - 7.0-91.0 HB2 PRO 109 - H GLU 385 far 0 96 0 - 7.8-79.6 QG PRO 75 - H GLU 385 far 0 90 0 - 9.7-68.3 Violated in 20 structures by 1.86 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 17 assignments used, quality = 0.92: QB LEU 84 + H GLU 85 OK 92 93 100 99 2.0-3.8 3012=58, 3.1/355=45, 2.3/3024=40, 2.5/3021=38...(21) QE MET 83 - H GLU 85 far 12 100 13 - 1.6-6.6 HB2 LEU 86 - H GLU 85 far 5 100 5 - 4.6-6.3 QD LYS 80 - H GLU 85 far 2 63 3 - 4.3-8.6 ?HB3 LEU 73 - H GLU 85 far 1 26 5 - 3.7-8.8 HB2 ARG 108 - H GLU 85 far 0 99 0 - 4.8-17.6 HG2 ARG 78 - H GLU 85 far 0 100 0 - 5.4-12.9 HG2 ARG 70 - H GLU 85 far 0 71 0 - 6.5-13.3 HG3 PRO 109 - H GLU 85 far 0 81 0 - 6.7-16.2 HB2 LEU 86 - H GLU 385 far 0 100 0 - 7.3-88.6 HB3 ARG 74 - H GLU 85 far 0 63 0 - 7.4-14.1 QE MET 83 - H GLU 385 far 0 100 0 - 7.5-54.8 HG2 ARG 70 - H GLU 385 far 0 71 0 - 7.8-88.0 HB2 LEU 62 - H GLU 85 far 0 89 0 - 8.6-15.4 QD LYS 80 - H GLU 385 far 0 63 0 - 9.5-74.6 HG3 PRO 109 - H GLU 385 far 0 81 0 - 9.9-80.8 Violated in 6 structures by 0.08 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.19 A): 2 out of 9 assignments used, quality = 0.99: HB3 LEU 86 + H GLU 85 OK 95 96 100 99 4.6-6.4 3.9/358=82, 4.6/357=60, 3.1/1090=40, 7.1=39...(11) HB3 LEU 89 + H GLU 85 OK 80 99 83 98 2.5-9.0 2999/1087=49, 1886/6.1=43, 6.4/1089=40, 1096/360=33...(13) ?HB3 LEU 73 - H GLU 85 poor 18 85 45 47 3.7-8.8 2999/1087=21, 3169/3024=17, 3051/7.3=8, 3053/7.3=7 HB3 LEU 65 - H GLU 85 far 2 76 3 - 4.8-15.3 HB3 LEU 86 - H GLU 385 far 0 96 0 - 6.8-87.4 HB3 LEU 62 - H GLU 85 far 0 96 0 - 6.9-14.0 HB3 LEU 65 - H GLU 385 far 0 76 0 - 8.2-90.8 HB3 LEU 62 - H GLU 385 far 0 96 0 - 9.8-85.2 Violated in 1 structures by 0.05 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.65: QG2 VAL 88 + H GLU 85 OK 65 100 65 100 3.2-7.0 2.1/1084=98, 3151/3.0=81, 2.1/1090=39, ~3032=39...(15) QG2 VAL 88 - H GLU 385 far 0 100 0 - 9.1-57.9 QG1 VAL 119 - H GLU 85 far 0 83 0 - 9.8-15.4 Violated in 16 structures by 0.74 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 2 out of 11 assignments used, quality = 0.99: QD2 LEU 86 + H GLU 85 OK 89 100 90 99 2.1-6.6 3077/360=69, 5.0/357=40, 827/6.1=36, 2998/1087=32...(13) QG1 VAL 88 + H GLU 85 OK 88 90 98 100 2.5-5.8 2.1/1084=96, 2.1/1089=69, ~3151=47, 8206/355=44...(16) ?HB3 LEU 73 - H GLU 85 poor 20 100 20 - 3.7-8.8 QG2 VAL 77 - H GLU 85 far 12 100 13 - 4.6-10.5 QG1 VAL 77 - H GLU 85 far 5 96 5 - 4.7-12.5 QQG VAL 104 - H GLU 85 far 0 85 0 - 6.6-13.2 QD2 LEU 86 - H GLU 385 far 0 100 0 - 7.2-56.5 QG1 VAL 77 - H GLU 385 far 0 96 0 - 7.2-54.9 QG2 VAL 77 - H GLU 385 far 0 100 0 - 8.3-54.2 QD2 LEU 118 - H GLU 85 far 0 73 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 3.93 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 1.7-4.3 3024=87, 2.3/1087=83, 2.1/3021=63, 3025/355=63...(20) QD1 LEU 87 + H GLU 85 OK 81 100 83 99 3.6-6.7 3123/3.6=59, 3096/357=41, 3097/355=33, 3117/1087=33...(24) QD2 LEU 89 + H GLU 85 OK 26 100 40 65 3.1-8.5 6.5/1089=20, 7.1/1084=17, 3.1/1088=16, 2.1/1951=12...(10) ?HB3 LEU 73 - H GLU 85 far 14 95 15 - 3.7-8.8 QD1 LEU 65 - H GLU 85 far 2 95 3 - 5.0-12.6 QD1 LEU 87 - H GLU 385 far 0 100 0 - 6.4-54.6 QD2 LEU 89 - H GLU 385 far 0 100 0 - 7.2-54.9 QD1 LEU 65 - H GLU 385 far 0 95 0 - 8.1-57.4 QD1 LEU 84 - H GLU 385 far 0 100 0 - 9.0-57.1 Violated in 1 structures by 0.01 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 2 out of 5 assignments used, quality = 0.82: HB2 LEU 87 + H LEU 86 OK 67 100 68 99 3.7-5.6 4.0/359=50, 3.1/1097=43, 3.0/377=36, 4.2/362=35...(19) HB VAL 88 + H LEU 86 OK 46 99 50 93 4.1-7.6 1084/360=58, 3.9/362=38, 2.1/8203=25, 1110/359=20...(13) HB2 LEU 87 - H LEU 386 far 0 100 0 - 6.2-88.0 HG2 GLU 41 - H LEU 86 far 0 93 0 - 9.4-19.2 HB VAL 88 - H LEU 386 far 0 99 0 - 10.0-87.6 Violated in 20 structures by 0.79 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 1 out of 7 assignments used, quality = 0.46: HB2 MET 83 + H LEU 86 OK 46 95 50 97 4.4-6.0 3.0/382=52, 1083/360=48, 1078/361=38, 3000/3009=31...(10) HG3 GLU 113 - H LEU 386 far 0 89 0 - 5.3-85.9 HB VAL 77 - H LEU 86 far 0 90 0 - 5.5-15.4 HG3 GLU 81 - H LEU 86 far 0 95 0 - 5.6-11.2 HB2 MET 83 - H LEU 386 far 0 95 0 - 6.1-91.7 HG3 GLU 113 - H LEU 86 far 0 89 0 - 6.2-13.8 HB VAL 77 - H LEU 386 far 0 90 0 - 7.2-86.4 Violated in 20 structures by 1.44 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 9 assignments used, quality = 0.00: QG PRO 75 + H LEU 86 far 12 100 13 - 3.5-12.7 QB GLN 82 + H LEU 86 far 7 89 8 - 4.9-7.0 QB GLU 76 + H LEU 86 far 0 98 0 - 6.3-14.1 QB ARG 70 + H LEU 86 far 0 100 0 - 6.5-11.4 HB2 PRO 109 + H LEU 386 far 0 98 0 - 7.0-77.9 HB2 PRO 109 + H LEU 86 far 0 98 0 - 7.6-16.3 HG LEU 93 + H LEU 86 far 0 92 0 - 8.0-14.3 QB ARG 70 + H LEU 386 far 0 100 0 - 8.1-67.7 QB GLN 82 + H LEU 386 far 0 89 0 - 8.2-67.7 Violated in 20 structures by 1.78 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 3 out of 15 assignments used, quality = 0.98: HB2 LEU 86 + H LEU 86 OK 85 87 100 97 2.3-3.7 3.9=42, 3.0/3075=37, 3.1/3077=34, 3.1/1099=33...(23) HG LEU 86 + H LEU 86 OK 74 76 100 98 1.7-4.0 2.1/3077=44, 3075=43, 2.1/1099=42, 342/3.9=26...(21) QB LEU 84 + H LEU 86 OK 41 65 68 93 3.9-4.8 1087/360=31, 2.5/383=28, 3.1/361=23, 3009=22...(19) HG LEU 87 - H LEU 86 far 10 68 15 - 3.4-6.6 QE MET 83 - H LEU 86 far 5 98 5 - 3.4-7.0 HB2 ARG 108 - H LEU 86 far 2 85 3 - 3.7-17.8 HG LEU 87 - H LEU 386 far 2 68 3 - 4.0-89.6 HB2 LEU 86 - H LEU 386 far 0 87 0 - 5.2-90.7 HG2 ARG 78 - H LEU 86 far 0 93 0 - 6.0-14.3 HG LEU 86 - H LEU 386 far 0 76 0 - 6.1-88.3 QE MET 83 - H LEU 386 far 0 98 0 - 6.6-56.5 HB3 ARG 74 - H LEU 86 far 0 92 0 - 7.6-12.8 QB ARG 48 - H LEU 86 far 0 100 0 - 8.0-14.5 HB3 GLU 41 - H LEU 86 far 0 95 0 - 8.7-18.0 QB LEU 84 - H LEU 386 far 0 65 0 - 8.9-68.5 Violated in 3 structures by 0.02 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 2 out of 10 assignments used, quality = 0.98: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.1-3.7 3.9=82, 3.0/3075=58, 3.1/3077=54, 3.1/1099=52...(23) HB3 LEU 89 + H LEU 86 OK 60 99 70 86 3.8-8.2 1886/3.0=41, ~1888=28, 2999/3009=21, 1108/359=18...(13) ?HB3 LEU 73 - H LEU 86 far 11 85 13 - 3.2-8.0 HB3 LEU 86 - H LEU 386 far 5 96 5 - 4.5-89.5 HB3 LEU 65 - H LEU 86 far 2 76 3 - 4.5-12.8 HB3 LEU 62 - H LEU 86 far 0 96 0 - 5.6-14.5 HB3 LEU 89 - H LEU 386 far 0 99 0 - 7.6-87.3 HB3 LEU 65 - H LEU 386 far 0 76 0 - 7.8-89.0 HB3 LEU 62 - H LEU 386 far 0 96 0 - 8.0-83.4 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 7 assignments used, quality = 0.99: QD2 LEU 87 + H LEU 86 OK 99 99 100 100 2.0-5.4 1106/359=73, 3134/1101=65, 847/377=52, 3093/362=50...(22) ?HB3 LEU 73 - H LEU 86 far 15 100 15 - 3.2-8.0 QD2 LEU 87 - H LEU 386 far 5 99 5 - 3.7-58.1 HG LEU 65 - H LEU 86 far 2 92 3 - 6.0-14.1 QD2 LEU 68 - H LEU 86 far 0 73 0 - 6.8-13.1 QD2 LEU 68 - H LEU 386 far 0 73 0 - 8.5-58.6 Violated in 4 structures by 0.07 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 2 out of 13 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 0.9-4.3 3077=100, 2.1/3075=70, 827/3.0=70, 2.1/1099=66...(26) QG1 VAL 88 + H LEU 86 OK 39 90 45 97 2.8-6.3 2768/362=35, 8203=31, 2.1/1092=26, 1090/360=19...(21) ?HB3 LEU 73 - H LEU 86 far 12 100 13 - 3.2-8.0 QG2 VAL 77 - H LEU 86 far 7 100 8 - 3.6-11.6 QG1 VAL 77 - H LEU 86 far 5 96 5 - 4.3-13.7 QD2 LEU 86 - H LEU 386 far 0 100 0 - 5.5-58.2 QG1 VAL 77 - H LEU 386 far 0 96 0 - 6.2-53.8 QQG VAL 104 - H LEU 86 far 0 85 0 - 7.3-12.6 QG2 VAL 77 - H LEU 386 far 0 100 0 - 8.0-55.7 QG1 VAL 88 - H LEU 386 far 0 90 0 - 8.4-57.0 QD2 LEU 118 - H LEU 86 far 0 73 0 - 8.8-14.9 QQG VAL 104 - H LEU 386 far 0 85 0 - 9.6-32.8 Violated in 1 structures by 0.01 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 1.8-4.1 3080=96, 2.1/3075=74, 2.1/3077=72, 825/3.0=51...(27) ?HB3 LEU 73 - H LEU 86 far 11 91 13 - 3.2-8.0 QD1 LEU 86 - H LEU 386 far 0 97 0 - 5.9-57.1 Violated in 7 structures by 0.07 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 1 out of 7 assignments used, quality = 0.97: QD1 LEU 73 + H LEU 86 OK 97 99 98 100 2.3-5.2 2.1/1101=95, 1927/359=67, 1924/382=65, 2997/3023=62...(19) ?HB3 LEU 73 - H LEU 86 poor 16 40 40 - 3.2-8.0 QD1 LEU 73 - H LEU 386 far 5 99 5 - 5.2-57.0 HB3 ARG 44 - H LEU 86 far 5 99 5 - 6.2-14.2 QD2 LEU 62 - H LEU 86 far 2 100 3 - 3.9-10.2 QD2 LEU 62 - H LEU 386 far 2 100 3 - 6.7-54.1 Violated in 4 structures by 0.12 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + H LEU 86 OK 97 100 98 100 2.6-4.9 3068/3080=67, 1102/359=52, 1784/382=50, 3066/3075=50...(18) QD2 LEU 73 - H LEU 386 far 2 100 3 - 4.9-55.9 Violated in 11 structures by 0.31 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + H LEU 87 OK 97 100 98 100 1.9-5.7 1788=82, 3134/1106=70, 1101/359=65, 3133/3096=63...(14) QD2 LEU 73 - H LEU 387 far 5 100 5 - 3.9-56.3 Violated in 5 structures by 0.20 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 73 + H LEU 87 OK 97 100 98 100 1.6-5.5 1927=89, 2.1/1102=83, 3115/3096=67, 3110/1106=66...(16) HB3 ARG 44 + H LEU 87 OK 21 93 50 45 4.8-12.3 3130/4.0=15, 3125/3100=13, 3110/1106=11, 3115/3096=9...(6) ?HB3 LEU 73 - H LEU 87 poor 8 39 20 - 3.6-9.1 QD1 LEU 73 - H LEU 387 far 5 100 5 - 4.6-57.4 QD2 LEU 62 - H LEU 87 far 2 100 3 - 3.7-9.4 QD2 LEU 62 - H LEU 387 far 2 100 3 - 6.3-53.4 Violated in 3 structures by 0.15 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.4-3.8 3096=75, 2.1/3091=62, 2.1/3100=58, 348/2.9=48...(25) QD1 LEU 84 + H LEU 87 OK 41 99 43 96 4.1-5.9 2.3/3011=43, 3067/1102=34, 2997/1927=31, 8320=30...(13) ?HB3 LEU 73 - H LEU 87 far 9 95 10 - 3.6-9.1 QD2 LEU 89 - H LEU 87 far 2 100 3 - 4.4-7.5 QD1 LEU 65 - H LEU 87 far 2 83 3 - 2.6-10.5 QD1 LEU 87 - H LEU 387 far 0 99 0 - 5.6-56.5 QD2 LEU 89 - H LEU 387 far 0 100 0 - 6.3-52.7 QD1 LEU 65 - H LEU 387 far 0 83 0 - 6.8-55.3 QD2 LEU 45 - H LEU 87 far 0 100 0 - 8.2-14.0 QD1 LEU 84 - H LEU 387 far 0 99 0 - 8.3-58.6 Violated in 2 structures by 0.02 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 2 out of 11 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.0-4.2 827/3.6=70, 3077/359=63, 2.1/3076=62, 3.1/3084=56...(20) QG1 VAL 88 + H LEU 87 OK 74 76 98 100 2.6-5.5 2.1/1107=67, 3.2/376=59, 4.0/364=55, 4.1/366=40...(22) ?HB3 LEU 73 - H LEU 87 far 12 100 13 - 3.6-9.1 QD2 LEU 86 - H LEU 387 far 5 99 5 - 4.2-58.6 QG1 VAL 77 - H LEU 387 far 2 85 3 - 4.7-54.9 QG2 VAL 77 - H LEU 87 far 0 100 0 - 5.7-12.8 QG1 VAL 77 - H LEU 87 far 0 85 0 - 6.3-14.2 QG2 VAL 77 - H LEU 387 far 0 100 0 - 6.7-55.7 QQG VAL 104 - H LEU 87 far 0 96 0 - 7.5-12.0 QG1 VAL 88 - H LEU 387 far 0 76 0 - 7.7-56.3 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 6 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.2-4.1 3091=97, 847/2.9=66, 2.1/3096=66, 2.1/3100=65...(25) ?HB3 LEU 73 - H LEU 87 far 10 100 10 - 3.6-9.1 QD2 LEU 87 - H LEU 387 far 5 100 5 - 3.8-58.5 HG LEU 65 - H LEU 87 far 0 78 0 - 5.4-14.1 HG LEU 65 - H LEU 387 far 0 78 0 - 9.2-88.3 Violated in 2 structures by 0.03 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.85: QG2 VAL 88 + H LEU 87 OK 85 87 98 100 3.3-5.4 3.2/376=64, 3161/364=61, 4.1/366=43, 2.1/1105=32...(21) ?HB3 LEU 73 - H LEU 87 far 12 99 13 - 3.6-9.1 QG2 VAL 88 - H LEU 387 far 0 87 0 - 8.1-57.2 QG1 VAL 119 - H LEU 87 far 0 100 0 - 8.6-13.6 Violated in 11 structures by 0.33 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.4-4.3 3083=75, 1.8/3084=73, 3.9/359=58, 3.0/3076=53...(19) HB3 LEU 89 + H LEU 87 OK 68 100 70 97 3.9-7.5 1886/3.6=46, 1131/366=44, 2999/3011=34, 5.8/376=30...(14) ?HB3 LEU 73 - H LEU 87 far 11 85 13 - 3.6-9.1 HB3 LEU 86 - H LEU 387 far 5 100 5 - 3.3-89.9 HB3 LEU 65 - H LEU 87 far 2 90 3 - 4.0-12.3 HB3 LEU 62 - H LEU 87 far 0 85 0 - 6.3-13.5 HB3 LEU 65 - H LEU 387 far 0 90 0 - 7.1-88.2 HB3 LEU 62 - H LEU 387 far 0 85 0 - 7.4-82.6 HB3 LEU 89 - H LEU 387 far 0 100 0 - 8.2-86.4 Violated in 1 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 4 out of 16 assignments used, quality = 0.99: HB2 LEU 86 + H LEU 87 OK 81 87 100 93 2.6-4.3 3084=35, 3.9/359=33, 1.8/3083=33, 3.0/3076=28...(16) HG LEU 87 + H LEU 87 OK 67 68 100 98 1.7-4.3 2.1/3091=48, 2.1/3096=45, 3100=36, 3.0/1110=29...(19) QB LEU 84 + H LEU 87 OK 54 65 93 90 3.6-4.6 2.5/3017=27, 1087/357=23, 3011=23, 2.3/8320=20...(17) HG LEU 86 + H LEU 87 OK 54 76 75 94 2.1-5.3 3.0/3084=32, 3075/359=29, 3.0/3083=29, 3076=25...(15) HB2 LEU 86 - H LEU 387 far 4 87 5 - 4.1-91.1 QE MET 83 - H LEU 87 far 2 98 3 - 4.5-8.0 HG LEU 86 - H LEU 387 far 2 76 3 - 4.5-88.7 HG LEU 87 - H LEU 387 far 0 68 0 - 4.8-90.1 HB2 ARG 108 - H LEU 87 far 0 85 0 - 6.3-18.1 QB ARG 48 - H LEU 87 far 0 100 0 - 6.4-13.7 QE MET 83 - H LEU 387 far 0 98 0 - 7.1-56.9 HG2 ARG 78 - H LEU 87 far 0 93 0 - 8.2-14.9 HB3 GLU 41 - H LEU 87 far 0 95 0 - 8.6-16.9 HB3 ARG 74 - H LEU 87 far 0 92 0 - 8.7-14.4 QB LEU 84 - H LEU 387 far 0 65 0 - 8.9-67.7 HB2 LEU 45 - H LEU 87 far 0 65 0 - 9.9-17.8 Violated in 1 structures by 0.01 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 87 + H LEU 87 OK 99 100 100 100 2.0-3.5 4.0=62, 3.1/1106=45, 3.0/3100=45, 3.1/3096=43...(22) HB VAL 88 + H LEU 87 OK 51 100 53 97 3.8-6.2 2.1/1107=45, 3.0/376=43, 3160/364=39, 1084/357=29...(15) HB2 LEU 87 - H LEU 387 far 0 100 0 - 7.1-88.5 QB GLN 107 - H LEU 87 far 0 73 0 - 8.2-17.9 HB VAL 88 - H LEU 387 far 0 100 0 - 9.7-86.8 HG2 GLU 41 - H LEU 87 far 0 99 0 - 9.9-17.4 Violated in 0 structures by 0.00 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.1-2.4 2.9=99, 1725/431=28, 3.6/445=27, 3232/3241=17...(19) QG ARG 48 - H ALA 395 far 0 100 0 - 5.2-60.4 QG ARG 48 - H ALA 95 far 0 100 0 - 5.6-19.2 QG ARG 66 - H ALA 95 far 0 78 0 - 8.6-13.4 HG LEU 45 - H ALA 95 far 0 100 0 - 9.6-27.1 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 2.9-6.1 2.1/1113=80, 3311/1111=74, 1189/445=55, 1749/1114=47...(21) Violated in 16 structures by 0.65 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.81: QD1 LEU 96 + H ALA 95 OK 81 81 100 100 2.8-5.7 2.1/1112=70, 1181/431=48, 768/439=47, 4.9/445=46...(26) Violated in 11 structures by 0.47 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.95: QB TYR 52 + H ALA 95 OK 95 100 95 100 3.5-16.1 1713/1111=89, ~246=61, 1749/1112=59, ~8166=54...(10) QB TYR 52 - H ALA 395 far 5 100 5 - 4.2-68.2 HB3 TRP 72 - H ALA 95 far 2 89 3 - 4.9-23.9 Violated in 1 structures by 0.55 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 108 + H ALA 95 far 0 100 0 - 8.0-19.3 Violated in 20 structures by 11.87 A. Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.77: HB3 CYS 69 + H VAL 88 OK 66 99 90 74 2.5-11.8 2557/1121=49, 2562/4.0=28, 2560/3098=14, 2541/3821=9...(6) HG2 PRO 112 + H VAL 88 OK 33 78 43 98 3.4-7.5 1129/401=60, 3149/1121=52, 3789/2768=44, 1.8/3814=29...(15) HB3 CYS 69 - H VAL 388 far 5 99 5 - 3.8-89.2 HG2 PRO 112 - H VAL 388 far 0 78 0 - 7.9-86.7 Violated in 8 structures by 0.22 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + H VAL 88 OK 98 100 100 98 1.6-4.1 1.8/1119=49, 4.2=41, 4.0/369=31, 3.1/3093=29...(21) HB VAL 88 + H VAL 88 OK 97 99 100 97 2.1-3.7 2.1/1121=59, 3.9=49, 2.1/2768=47, 4.5/401=26...(17) HB2 LEU 87 - H VAL 388 far 0 100 0 - 8.9-87.2 Violated in 2 structures by 0.01 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 3 out of 13 assignments used, quality = 0.99: HG LEU 87 + H VAL 88 OK 95 96 100 100 1.5-4.8 3.0/1119=57, 2.1/3093=54, 2.1/3098=49, 3100/369=47...(21) HG LEU 86 + H VAL 88 OK 54 98 58 96 3.9-6.9 3075/362=41, 3076/369=40, 2.1/1122=27, 347/3.6=18...(18) HG3 PRO 112 + H VAL 88 OK 33 71 53 89 3.7-7.0 3777/2768=34, 3778/1121=31, 3813/365=26, 1.8/1116=19...(13) HG LEU 84 - H VAL 88 poor 19 78 28 87 4.0-6.3 2.5/3015=33, 3.7/3020=31, ~3138=25, 2.1/1123=25...(11) QE MET 83 - H VAL 88 far 2 76 3 - 5.0-8.7 HG LEU 86 - H VAL 388 far 0 98 0 - 5.4-87.4 HG LEU 87 - H VAL 388 far 0 96 0 - 6.7-88.9 QB ARG 48 - H VAL 88 far 0 93 0 - 6.7-12.5 HG3 PRO 112 - H VAL 388 far 0 71 0 - 7.4-87.6 QB ARG 48 - H VAL 388 far 0 93 0 - 8.9-65.4 QE MET 83 - H VAL 388 far 0 76 0 - 8.9-55.7 HB3 ARG 74 - H VAL 88 far 0 100 0 - 9.7-16.0 HG2 ARG 78 - H VAL 88 far 0 63 0 - 10.0-15.9 Violated in 6 structures by 0.05 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 9 assignments used, quality = 0.71: HB3 LEU 87 + H VAL 88 OK 71 71 100 100 2.4-4.5 4.2=74, 4.0/369=48, 1.8/1117=46, 3.1/3093=45...(18) HG LEU 89 - H VAL 88 far 9 89 10 - 4.9-7.5 ?HB3 LEU 73 - H VAL 88 far 2 33 5 - 4.5-11.3 QD LYS 80 - H VAL 88 far 0 65 0 - 6.4-11.6 HB3 ARG 108 - H VAL 88 far 0 100 0 - 7.0-18.8 HB3 LEU 87 - H VAL 388 far 0 71 0 - 7.3-87.1 HB2 ARG 78 - H VAL 88 far 0 96 0 - 8.5-16.1 HG LEU 89 - H VAL 388 far 0 89 0 - 9.7-84.6 Violated in 9 structures by 0.15 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 3 out of 10 assignments used, quality = 0.99: HB3 LEU 89 + H VAL 88 OK 97 99 98 100 3.9-6.0 1131/401=71, 1146/405=50, 6.4/1121=34, 2999/3015=34...(19) HB3 LEU 86 + H VAL 88 OK 62 100 63 99 3.9-6.6 3083/369=59, 3.9/362=55, 5.8/372=38, 3.1/1122=29...(16) HB3 LEU 65 + H VAL 88 OK 32 97 38 86 3.0-13.6 2364/4.0=59, ~3140=31, 6.2/2448=17, 3779/3814=14...(9) ?HB3 LEU 73 - H VAL 88 far 13 84 15 - 4.5-11.3 HB3 LEU 86 - H VAL 388 far 5 100 5 - 4.7-88.6 HB3 LEU 65 - H VAL 388 far 5 97 5 - 4.8-88.7 HB3 LEU 62 - H VAL 388 far 2 71 3 - 5.8-83.1 HB3 LEU 62 - H VAL 88 far 2 71 3 - 6.0-11.9 HB3 LEU 89 - H VAL 388 far 0 99 0 - 8.9-86.8 Violated in 10 structures by 0.12 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 88 + H VAL 88 OK 100 100 100 100 1.6-3.5 3161=89, 676/3.0=54, 2.1/2768=53, 2.1/3160=46...(26) ?HB3 LEU 73 - H VAL 88 far 2 99 3 - 4.5-11.3 QG2 VAL 88 - H VAL 388 far 0 100 0 - 8.8-57.6 QG1 VAL 119 - H VAL 88 far 0 95 0 - 9.7-13.4 Violated in 2 structures by 0.02 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.71 A): 2 out of 14 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 1.6-3.8 2768=96, 2.1/1121=79, 2.1/3160=59, 4.1/401=42...(30) QD2 LEU 86 + H VAL 88 OK 62 81 80 96 3.1-5.7 5.0/369=33, 3077/362=31, 3049/3098=27, 3052/4.2=25...(19) ?HB3 LEU 73 - H VAL 88 far 5 100 5 - 4.5-11.3 QG1 VAL 77 - H VAL 388 far 0 99 0 - 5.3-55.9 QD2 LEU 86 - H VAL 388 far 0 81 0 - 5.5-57.5 QD1 LEU 93 - H VAL 88 far 0 73 0 - 6.0-9.5 QG2 VAL 77 - H VAL 388 far 0 71 0 - 7.0-54.9 QG2 VAL 77 - H VAL 88 far 0 71 0 - 7.4-13.7 QG1 VAL 77 - H VAL 88 far 0 99 0 - 7.7-14.5 QG1 VAL 88 - H VAL 388 far 0 100 0 - 8.8-56.7 QD1 LEU 118 - H VAL 88 far 0 81 0 - 9.0-13.7 QD1 LEU 93 - H VAL 388 far 0 73 0 - 9.1-53.1 HB3 LEU 96 - H VAL 88 far 0 98 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.4-4.3 3098=61, 3.1/1119=58, 2.1/3093=58, 348/3.6=53...(27) QD1 LEU 84 + H VAL 88 OK 79 100 83 96 3.4-5.7 2.3/3015=37, 8320/4.6=35, 4.0/3020=32, ~3138=29...(15) QD1 LEU 65 + H VAL 88 OK 30 95 43 75 2.4-11.2 ~3140=28, 292/321=19, 2427/2448=11, 1132/401=10...(14) QD2 LEU 89 - H VAL 88 far 15 100 15 - 3.8-6.6 ?HB3 LEU 73 - H VAL 88 far 7 95 8 - 4.5-11.3 QD1 LEU 65 - H VAL 388 far 5 95 5 - 4.9-55.7 QD2 LEU 89 - H VAL 388 far 0 100 0 - 6.6-53.1 QD1 LEU 87 - H VAL 388 far 0 100 0 - 7.3-55.5 QD2 LEU 45 - H VAL 88 far 0 97 0 - 9.0-15.0 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 2 out of 7 assignments used, quality = 0.96: QD1 LEU 73 + H VAL 88 OK 92 100 93 100 2.9-7.5 1927/369=64, 3115/3098=61, 3110/3093=61, 1100/362=52...(17) QD2 LEU 62 + H VAL 88 OK 52 100 53 100 4.4-9.6 8207/4.0=86, 3148/1121=56, 3141/3.0=36, 1133/401=35...(17) HB3 ARG 44 - H VAL 88 poor 19 93 43 48 4.3-13.5 3130/4.2=16, 1103/369=12, 3125/3102=11, 3110/3093=10...(6) ?HB3 LEU 73 - H VAL 88 poor 16 39 40 - 4.5-11.3 QD1 LEU 73 - H VAL 388 far 5 100 5 - 6.0-56.3 QD2 LEU 62 - H VAL 388 far 5 100 5 - 4.7-53.8 Violated in 1 structures by 0.17 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.40: HG2 PRO 112 + H LEU 89 OK 40 60 70 95 2.2-6.4 1.8/3813=57, 3811=38, 3149/4.1=26, 3789/4.1=26...(13) HB3 CYS 69 - H LEU 89 poor 20 100 20 - 2.7-12.4 HB3 CYS 69 - H LEU 389 far 2 100 3 - 5.5-86.4 HG3 GLN 64 - H LEU 89 far 0 71 0 - 5.8-16.9 HG2 PRO 112 - H LEU 389 far 0 60 0 - 7.8-89.3 HG2 GLN 59 - H LEU 89 far 0 100 0 - 8.8-16.7 Violated in 18 structures by 1.13 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 2 out of 7 assignments used, quality = 0.96: HB VAL 88 + H LEU 89 OK 88 100 100 88 1.8-3.8 4.5=38, 3.9/401=34, 2.1/3166=30, 2.1/1138=25...(12) QG GLU 99 + H GLN 101 OK 66 75 95 92 3.7-4.4 1613/1677=30, 3477/3493=26, 3457/3494=25, 3450/4.5=22...(14) HB2 LEU 87 - H LEU 89 far 12 100 13 - 4.0-6.9 QB GLN 107 - H LEU 89 far 0 73 0 - 5.7-14.5 QB GLN 107 - H GLN 101 far 0 58 0 - 8.0-12.2 QB GLN 107 - H LEU 389 far 0 73 0 - 9.1-60.5 HB2 PRO 126 - H GLN 401 far 0 81 0 - 9.2-76.4 Violated in 3 structures by 0.02 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 12 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 100 2.1-3.3 3.9=74, 3184/3198=47, 3.1/3196=42, 1146/404=40...(18) HB3 LEU 86 - H LEU 89 far 2 100 3 - 4.5-7.9 HB3 LEU 86 - H LEU 389 far 2 100 3 - 5.0-85.9 HB3 LEU 65 - H LEU 89 far 2 97 3 - 2.4-13.7 ?HB3 LEU 73 - H LEU 89 far 2 84 3 - 4.4-13.1 HB3 LEU 62 - H LEU 89 far 2 71 3 - 4.6-10.3 HB3 LEU 62 - H LEU 389 far 2 71 3 - 4.8-85.8 HB3 LEU 65 - H LEU 389 far 0 97 0 - 5.3-91.4 HB3 LEU 89 - H LEU 389 far 0 99 0 - 8.6-89.5 HB3 LEU 89 - H GLN 101 far 0 86 0 - 9.4-16.9 HB3 LEU 62 - H GLN 101 far 0 56 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 2 out of 10 assignments used, quality = 0.53: QD1 LEU 87 + H LEU 89 OK 35 63 65 86 3.5-6.5 5.0/401=32, 4.7/366=28, 6.4/3088=17, 7.6=11...(13) QD1 LEU 65 + H LEU 89 OK 28 93 40 75 2.0-10.7 3790/3811=23, 3776/3813=17, 8286/473=17, 2361/1133=15...(13) QD1 LEU 84 - H LEU 89 poor 16 63 25 - 3.0-8.3 QD1 LEU 65 - H LEU 389 far 5 93 5 - 3.3-57.9 ?HB3 LEU 73 - H LEU 89 far 2 97 3 - 4.4-13.1 HG LEU 73 - H LEU 89 far 0 73 0 - 5.3-12.6 QD1 LEU 87 - H LEU 389 far 0 63 0 - 9.1-53.2 QD1 LEU 65 - H GLN 101 far 0 77 0 - 9.2-16.2 HG LEU 73 - H LEU 389 far 0 73 0 - 9.3-82.6 Violated in 17 structures by 0.70 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 2 out of 9 assignments used, quality = 0.97: QD2 LEU 62 + H LEU 89 OK 90 100 90 100 2.6-8.9 8207/4.1=82, 3747/3813=60, 3177/3.0=58, 3238/473=49...(15) QD1 LEU 73 + H LEU 89 OK 66 100 70 95 3.9-9.2 1927/366=52, 1124/401=34, 3115/1132=25, 3130/6.4=25...(10) QD2 LEU 62 - H LEU 389 far 5 100 5 - 2.5-56.0 ?HB3 LEU 73 - H LEU 89 far 3 39 8 - 4.4-13.1 HB3 ARG 44 - H LEU 89 far 0 93 0 - 6.9-15.8 QD1 LEU 73 - H LEU 389 far 0 100 0 - 7.9-54.0 QD2 LEU 62 - H GLN 101 far 0 86 0 - 7.9-14.2 QD2 LEU 62 - H GLN 401 far 0 86 0 - 9.0-52.9 Violated in 8 structures by 0.25 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 15 assignments used, quality = 0.99: HB2 GLN 101 + H GLN 101 OK 98 99 100 99 2.1-3.6 1.8/1135=46, 3535=46, 3.0/4109=34, 3.0/4105=31...(24) HG3 GLN 101 + H GLN 101 OK 72 97 75 99 1.9-4.6 1.8/4109=44, 4105=38, 4089/2.9=35, 3.0/3531=33...(25) HB3 PRO 97 - H GLN 101 far 0 60 0 - 4.6-5.6 QB PRO 75 - H LEU 89 far 0 56 0 - 4.8-13.2 QB GLU 99 - H GLN 101 far 0 87 0 - 4.9-5.6 HG LEU 68 - H LEU 89 far 0 58 0 - 7.5-18.0 HB3 PRO 58 - H GLN 101 far 0 97 0 - 7.9-13.6 HB2 GLN 101 - H LEU 89 far 0 85 0 - 8.4-14.5 HB3 PRO 58 - H GLN 401 far 0 97 0 - 8.6-88.7 HB3 PRO 58 - H LEU 89 far 0 81 0 - 8.9-12.8 HB3 PRO 58 - H LEU 389 far 0 81 0 - 8.9-82.7 HG3 GLN 101 - H LEU 89 far 0 81 0 - 9.1-15.2 QG PRO 38 - H LEU 89 far 0 70 0 - 9.3-22.7 QG PRO 126 - H GLN 401 far 0 100 0 - 9.6-56.6 QB PRO 75 - H LEU 389 far 0 56 0 - 9.8-68.6 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.11 A): 2 out of 22 assignments used, quality = 0.78: HB3 GLN 101 + H GLN 101 OK 70 71 100 99 2.1-3.6 4.0=46, 1.8/3535=44, 3.0/4109=38, 3.0/4105=34...(23) HB VAL 104 + H GLN 101 OK 26 97 35 76 3.7-6.5 3598/2.9=32, 3589/1140=23, ~3597=16, 3455/3.6=16...(9) QB GLU 76 - H LEU 89 far 2 75 3 - 4.4-15.9 HB2 LEU 65 - H LEU 89 far 1 46 3 - 3.8-13.4 HB2 LEU 65 - H LEU 389 far 1 46 3 - 4.3-92.1 HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.7-6.7 HG LEU 93 - H LEU 89 far 0 64 0 - 4.8-9.8 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.0-6.6 HG LEU 93 - H GLN 101 far 0 81 0 - 5.1-9.8 QG PRO 75 - H LEU 89 far 0 81 0 - 5.1-14.1 QB ARG 123 - H GLN 101 far 0 100 0 - 5.2-12.2 QB ARG 70 - H LEU 89 far 0 87 0 - 5.6-14.8 QB GLN 82 - H LEU 389 far 0 60 0 - 6.3-68.9 HB2 PRO 109 - H LEU 389 far 0 75 0 - 6.4-82.0 HB2 PRO 109 - H GLN 101 far 0 92 0 - 6.5-16.5 HB2 PRO 109 - H LEU 89 far 0 75 0 - 6.8-12.9 QB GLN 82 - H LEU 89 far 0 60 0 - 7.4-10.9 QG PRO 75 - H LEU 389 far 0 81 0 - 7.9-67.8 HB3 PRO 126 - H GLN 401 far 0 99 0 - 8.4-75.6 HB VAL 104 - H LEU 89 far 0 82 0 - 8.4-14.1 QB ARG 70 - H LEU 389 far 0 87 0 - 9.2-64.3 HB3 GLN 101 - H LEU 89 far 0 56 0 - 9.3-15.8 Violated in 8 structures by 0.11 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 2 out of 15 assignments used, quality = 1.00: HB ILE 100 + H GLN 101 OK 99 100 100 99 2.1-4.2 3494=59, 2.1/1677=45, 3.0/474=39, 2.9/3493=31...(22) HG3 PRO 112 + H LEU 89 OK 63 86 83 88 2.7-5.5 1.8/1129=36, 3777/4.1=31, 3813=27, 3778/4.1=26...(12) HG LEU 84 - H LEU 89 far 15 87 18 - 3.6-8.6 HG LEU 87 - H LEU 89 far 11 84 13 - 3.8-7.4 HG2 ARG 103 - H GLN 101 far 0 90 0 - 4.9-7.8 HG LEU 86 - H LEU 389 far 0 81 0 - 5.0-84.7 HG LEU 86 - H LEU 89 far 0 81 0 - 5.6-8.4 HG2 ARG 123 - H GLN 101 far 0 100 0 - 5.6-11.7 HG2 GLN 91 - H LEU 89 far 0 64 0 - 6.0-8.6 HG3 PRO 112 - H LEU 389 far 0 86 0 - 6.7-90.2 HB3 ARG 124 - H GLN 101 far 0 87 0 - 7.8-16.5 HG LEU 87 - H LEU 389 far 0 84 0 - 8.6-86.1 HB3 ARG 74 - H LEU 89 far 0 68 0 - 9.8-17.2 HG3 PRO 112 - H GLN 101 far 0 100 0 - 9.8-17.2 HG2 ARG 123 - H GLN 401 far 0 100 0 - 9.9-85.1 Violated in 18 structures by 0.35 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 12 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 100 100 100 100 1.6-3.7 3493=57, 2.9/3494=56, 2.1/3489=52, 3.2/1677=49...(23) HB2 LEU 96 + H GLN 101 OK 50 63 80 99 2.7-5.6 3.1/1140=45, 3.1/1141=35, 3.0/3367=29, ~3335=26...(16) QG ARG 66 - H LEU 89 far 3 68 5 - 4.8-12.1 ?HB3 LEU 73 - H LEU 89 far 1 40 3 - 4.4-13.1 HB3 LEU 122 - H GLN 101 far 0 100 0 - 5.8-17.7 QG ARG 66 - H LEU 389 far 0 68 0 - 6.9-69.3 QB ALA 63 - H LEU 389 far 0 60 0 - 7.1-56.5 HB3 LEU 122 - H GLN 401 far 0 100 0 - 7.3-86.9 QB ALA 63 - H LEU 89 far 0 60 0 - 7.4-12.1 QG ARG 74 - H LEU 89 far 0 77 0 - 7.8-16.6 HB2 LEU 96 - H LEU 89 far 0 49 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 2 out of 9 assignments used, quality = 0.90: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 1.5-4.1 4.1=83, 676/3.6=60, 3161/365=44, 3149/3811=38...(21) QG1 VAL 119 + H GLN 101 OK 39 65 73 82 4.2-11.1 1610/1677=54, 3951/1140=31, 3953/3493=25, 1744/1141=25 ?HB3 LEU 73 - H LEU 89 far 2 84 3 - 4.4-13.1 QG1 VAL 119 - H GLN 401 far 2 65 3 - 5.2-57.8 QG1 VAL 119 - H LEU 89 far 0 51 0 - 8.1-11.6 QG2 VAL 88 - H LEU 389 far 0 83 0 - 8.7-56.7 QG1 VAL 119 - H LEU 389 far 0 51 0 - 8.8-50.6 QG2 VAL 88 - H GLN 101 far 0 98 0 - 9.4-15.8 Violated in 1 structures by 0.01 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 4 out of 29 assignments used, quality = 1.00: QG2 ILE 100 + H GLN 101 OK 98 98 100 100 2.0-3.5 1677=52, 2.1/3494=49, 1617/3.6=42, 1609/1140=32...(25) QD1 ILE 100 + H GLN 101 OK 96 97 100 99 1.3-4.0 3.2/3494=38, 2732/3.6=37, 3.0/1677=37, 3489=36...(23) QQG VAL 104 + H GLN 101 OK 79 85 98 95 2.9-4.7 3597/2.9=27, 3591/1140=27, 3596/4109=22, ~3598=22...(22) QG1 VAL 88 + H LEU 89 OK 71 74 100 97 1.4-3.9 4.1=47, 2.1/1138=33, 2768/365=28, 2.1/1130=27...(16) QD1 LEU 122 - H GLN 101 poor 17 78 48 45 4.0-12.7 4005/3.6=15, 3994/4.5=8, 4013/3493=8, 431/3494=7...(10) HB3 LEU 96 - H GLN 101 poor 17 60 28 - 1.8-6.1 QD2 LEU 122 - H GLN 101 far 13 76 18 - 4.6-13.0 QD2 LEU 86 - H LEU 89 far 9 87 10 - 3.8-6.8 ?HB3 LEU 73 - H LEU 89 far 2 86 3 - 4.4-13.1 QD2 LEU 86 - H LEU 389 far 0 87 0 - 4.9-55.2 QQG VAL 104 - H LEU 89 far 0 68 0 - 4.9-9.9 QG1 VAL 77 - H LEU 389 far 0 80 0 - 5.1-54.7 QD2 LEU 118 - H GLN 101 far 0 73 0 - 6.0-11.4 QD1 LEU 122 - H GLN 401 far 0 78 0 - 6.0-57.3 QG2 VAL 77 - H LEU 389 far 0 86 0 - 7.0-52.6 QG1 VAL 77 - H LEU 89 far 0 80 0 - 7.6-15.9 QG2 VAL 77 - H LEU 89 far 0 86 0 - 7.6-15.2 HB3 LEU 96 - H LEU 89 far 0 46 0 - 8.0-12.8 QD2 LEU 122 - H GLN 401 far 0 76 0 - 8.0-56.5 QD2 LEU 118 - H GLN 401 far 0 73 0 - 8.1-56.2 QD1 ILE 100 - H LEU 89 far 0 81 0 - 8.5-12.6 QD2 LEU 118 - H LEU 89 far 0 58 0 - 8.6-12.5 QD2 LEU 86 - H GLN 101 far 0 100 0 - 8.9-18.1 QG1 VAL 88 - H LEU 389 far 0 74 0 - 9.3-58.9 QG1 VAL 88 - H GLN 101 far 0 90 0 - 9.3-14.1 QD2 LEU 118 - H LEU 389 far 0 58 0 - 9.7-48.9 QG2 ILE 100 - H LEU 89 far 0 83 0 - 9.7-15.3 QQG VAL 104 - H LEU 389 far 0 68 0 - 9.8-34.5 Violated in 0 structures by 0.00 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 1.9-4.0 3358=81, 3331/2.9=77, 1609/1677=69, 2.1/1141=59...(28) ?HB3 LEU 73 - H LEU 89 far 2 60 3 - 4.4-13.1 QD1 LEU 96 - H LEU 89 far 0 87 0 - 6.6-9.8 Violated in 0 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 1.8-4.4 2.1/1140=89, 3465/1677=76, 3472/3489=69, 3502/2.9=66...(26) QD2 LEU 96 - H LEU 89 far 0 75 0 - 7.3-11.7 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 5 assignments used, quality = 0.00: HD3 ARG 108 + H GLU 90 far 12 100 13 - 4.8-15.2 HA CYS 69 + H GLU 90 far 7 68 10 - 4.6-14.8 HA CYS 69 + H GLU 390 far 0 68 0 - 7.1-85.1 HD3 ARG 108 + H GLU 390 far 0 100 0 - 7.5-85.2 HD3 ARG 70 + H GLU 90 far 0 78 0 - 9.5-18.0 Violated in 20 structures by 2.97 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.99: QB GLU 90 + H GLU 90 OK 99 100 100 99 2.1-2.4 3.3=95, 1157/403=36, 3204/407=19, 5.8/1144=17...(11) HG2 GLU 113 - H GLU 390 far 0 99 0 - 5.0-86.7 HG3 GLN 64 - H GLU 90 far 0 98 0 - 5.3-16.0 QG GLN 82 - H GLU 390 far 0 63 0 - 7.1-71.1 QG GLN 82 - H GLU 90 far 0 63 0 - 7.1-12.9 HG2 GLU 113 - H GLU 90 far 0 99 0 - 7.7-12.1 HG3 GLN 71 - H GLU 90 far 0 73 0 - 7.7-18.5 QB GLU 90 - H GLU 390 far 0 100 0 - 10.0-68.8 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 9 assignments used, quality = 0.97: HB2 LEU 89 + H GLU 90 OK 97 100 100 97 2.4-4.1 1.8/1146=58, 3.0/1145=45, 4.6=41, 3.9/404=39...(12) HG3 GLU 67 - H GLU 90 far 2 93 3 - 4.1-15.6 HG3 GLU 85 - H GLU 90 far 0 98 0 - 5.1-9.5 HG3 GLU 114 - H GLU 390 far 0 100 0 - 6.6-82.6 HB2 GLN 64 - H GLU 90 far 0 92 0 - 7.3-15.1 HG3 GLU 114 - H GLU 90 far 0 100 0 - 8.0-15.7 HG3 GLU 76 - H GLU 90 far 0 90 0 - 8.5-19.5 HB2 LEU 89 - H GLU 390 far 0 100 0 - 9.3-88.8 HG3 GLU 76 - H GLU 390 far 0 90 0 - 9.5-85.9 Violated in 14 structures by 0.21 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 1 out of 9 assignments used, quality = 0.96: HG LEU 89 + H GLU 90 OK 96 97 100 99 2.8-5.4 3.0/1144=67, 3.0/1146=58, 363/3.6=42, 3186=38...(11) HB3 ARG 108 - H GLU 90 far 0 96 0 - 5.6-18.0 QD LYS 80 - H GLU 90 far 0 83 0 - 6.4-14.8 HG3 PRO 109 - H GLU 390 far 0 65 0 - 6.8-80.2 HG3 PRO 109 - H GLU 90 far 0 65 0 - 7.5-15.2 HG2 ARG 70 - H GLU 90 far 0 76 0 - 8.8-18.1 HB3 ARG 108 - H GLU 390 far 0 96 0 - 9.0-82.5 Violated in 20 structures by 0.98 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 10 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 2.7-4.2 1.8/1144=87, 4.6=63, 3.0/1145=59, 1131/404=57...(14) HB3 LEU 86 - H GLU 90 far 5 100 5 - 3.5-8.2 HB3 LEU 86 - H GLU 390 far 2 100 3 - 5.3-87.1 HB3 LEU 65 - H GLU 90 far 2 97 3 - 3.5-12.0 ?HB3 LEU 73 - H GLU 90 far 2 84 3 - 4.7-13.9 HB3 LEU 62 - H GLU 90 far 0 71 0 - 5.5-11.1 HB3 LEU 65 - H GLU 390 far 0 97 0 - 5.5-90.5 HB3 LEU 62 - H GLU 390 far 0 71 0 - 6.7-84.9 HB3 LEU 89 - H GLU 390 far 0 99 0 - 8.0-88.6 Violated in 1 structures by 0.01 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 1 out of 7 assignments used, quality = 0.32: QD2 LEU 93 + H GLU 90 OK 32 90 43 84 4.0-8.1 2.1/1148=60, 3266/5.4=17, 3278/3.6=16, 7.5/406=13...(10) QD1 LEU 65 - H GLU 90 poor 14 63 23 - 1.6-9.5 ?HB3 LEU 73 - H GLU 90 far 2 97 3 - 4.7-13.9 QD1 LEU 65 - H GLU 390 far 2 63 3 - 4.0-57.2 HG LEU 73 - H GLU 90 far 0 97 0 - 6.8-14.1 HG LEU 73 - H GLU 390 far 0 97 0 - 8.2-83.7 Violated in 20 structures by 1.88 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 1 out of 10 assignments used, quality = 0.71: QD1 LEU 93 + H GLU 90 OK 71 89 85 94 3.4-6.7 2.1/1147=83, 3270/5.4=37, 7.5/406=18, ~3277=14...(7) HG LEU 65 - H GLU 90 far 7 68 10 - 3.1-13.3 ?HB3 LEU 73 - H GLU 90 far 2 100 3 - 4.7-13.9 QD2 LEU 68 - H GLU 90 far 0 89 0 - 6.0-13.2 HG LEU 65 - H GLU 390 far 0 68 0 - 6.4-90.7 QD1 LEU 118 - H GLU 90 far 0 83 0 - 7.3-13.2 QD2 LEU 68 - H GLU 390 far 0 89 0 - 7.5-56.2 QD1 LEU 118 - H GLU 390 far 0 83 0 - 7.6-48.8 QD1 LEU 93 - H GLU 390 far 0 89 0 - 9.8-55.1 Violated in 16 structures by 0.69 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 1 out of 6 assignments used, quality = 0.97: QD PHE 92 + H GLN 91 OK 97 100 98 100 5.1-6.1 2.4/1158=83, 4.5/413=63, 2760/1159=40, 2402/1153=40...(15) H PHE 50 - H GLN 91 far 2 81 3 - 5.6-20.4 H LEU 96 - H GLN 91 far 0 85 0 - 6.9-8.3 H PHE 50 - H GLN 391 far 0 81 0 - 7.1-89.5 HE22 GLN 107 - H GLN 91 far 0 90 0 - 7.6-17.7 HZ PHE 92 - H GLN 91 far 0 73 0 - 9.3-10.2 Violated in 20 structures by 1.15 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.80: HZ PHE 47 + H GLN 91 OK 80 87 93 100 1.9-15.1 85=73, 3153/3155=44, 295/1155=37, 291/1153=36...(16) HZ PHE 47 - H GLN 391 far 4 87 5 - 1.6-89.7 HD1 TRP 72 - H GLN 91 far 4 81 5 - 2.3-18.9 H LEU 86 - H GLN 91 far 0 99 0 - 5.8-9.2 HD1 TRP 72 - H GLN 391 far 0 81 0 - 6.2-81.3 H LEU 86 - H GLN 391 far 0 99 0 - 9.7-89.7 Violated in 6 structures by 0.68 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 2 out of 11 assignments used, quality = 0.97: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.3-2.9 3.0=100 HA PHE 92 + H GLN 91 OK 38 97 40 97 4.5-5.2 3.0/413=55, 3.0/1158=43, 3.7/1149=31, 3229/1153=26...(16) HA PRO 112 - H GLN 91 far 2 100 3 - 5.0-9.3 HB3 SER 111 - H GLN 91 far 0 97 0 - 5.6-11.5 HB3 SER 111 - H GLN 391 far 0 97 0 - 7.2-85.5 HA GLN 71 - H GLN 91 far 0 100 0 - 7.2-18.8 HA GLN 105 - H GLN 91 far 0 98 0 - 8.0-14.4 HA GLN 59 - H GLN 91 far 0 65 0 - 8.4-15.0 HD2 PRO 75 - H GLN 391 far 0 89 0 - 8.9-87.3 HA ARG 46 - H GLN 91 far 0 100 0 - 9.7-23.5 HD2 PRO 75 - H GLN 91 far 0 89 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 86 + H GLN 91 far 9 93 10 - 5.1-8.1 HA GLU 67 + H GLN 91 far 2 99 3 - 2.5-16.0 HA LEU 86 + H GLN 391 far 0 93 0 - 7.5-89.7 HA LEU 118 + H GLN 391 far 0 96 0 - 9.6-74.3 Violated in 20 structures by 2.48 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 65 + H GLN 91 OK 95 100 95 100 3.2-13.1 1171/413=61, 3217/3.3=57, 291/85=55, 3216/1155=54...(17) QD2 LEU 65 - H GLN 391 far 5 100 5 - 3.2-58.9 HG2 ARG 44 - H GLN 391 far 2 98 3 - 6.0-79.8 HG2 ARG 44 - H GLN 91 far 2 98 3 - 6.1-17.1 Violated in 15 structures by 0.82 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 3 out of 10 assignments used, quality = 0.96: QD1 LEU 65 + H GLN 91 OK 91 99 93 100 2.3-10.7 2.1/1153=56, 2401/413=51, 3219/3.0=49, 2395/1149=38...(18) QD2 LEU 89 + H GLN 91 OK 40 98 43 97 3.9-6.6 4.8/403=41, 3200/1149=36, 3185/1158=34, 6.0/1157=29...(16) QD1 LEU 87 + H GLN 91 OK 24 99 35 68 4.5-7.2 6.3/3155=22, 6.6/1160=22, 6.6/1159=17, 3098/368=15...(7) QD1 LEU 65 - H GLN 391 far 5 99 5 - 2.8-56.6 QD1 LEU 84 - H GLN 91 far 0 99 0 - 6.6-9.9 QD2 LEU 45 - H GLN 91 far 0 89 0 - 6.9-19.6 QD2 LEU 45 - H GLN 391 far 0 89 0 - 8.7-50.1 QD2 LEU 89 - H GLN 391 far 0 98 0 - 9.4-55.3 Violated in 16 structures by 0.29 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.21 A): 1 out of 6 assignments used, quality = 0.93: HG3 GLN 91 + H GLN 91 OK 93 95 100 98 2.8-4.7 5.2=55, 295/85=40, 5.4/413=39, 3216/1153=39...(13) HB3 LEU 62 - H GLN 391 far 0 78 0 - 6.5-84.2 HB3 LEU 62 - H GLN 91 far 0 78 0 - 6.7-10.3 QG2 THR 56 - H GLN 91 far 0 98 0 - 8.6-13.5 Violated in 14 structures by 0.27 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 13 assignments used, quality = 0.00: HG LEU 89 + H GLN 91 far 0 100 0 - 5.0-7.3 QB LEU 84 + H GLN 91 far 0 65 0 - 5.4-9.1 HB3 ARG 108 + H GLN 91 far 0 85 0 - 7.3-18.7 HB2 LEU 62 + H GLN 91 far 0 73 0 - 7.7-11.5 QD LYS 80 + H GLN 91 far 0 95 0 - 7.8-16.1 HG3 PRO 109 + H GLN 91 far 0 83 0 - 7.9-15.4 HB2 LEU 62 + H GLN 391 far 0 73 0 - 8.1-83.6 HG2 ARG 70 + H GLN 91 far 0 90 0 - 8.6-20.4 HG3 PRO 109 + H GLN 391 far 0 83 0 - 8.7-80.9 HB2 LEU 45 + H GLN 91 far 0 65 0 - 8.9-21.4 HB3 ARG 108 + H GLN 391 far 0 85 0 - 9.9-82.3 Violated in 20 structures by 2.24 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 6 assignments used, quality = 0.92: QB GLU 90 + H GLN 91 OK 92 98 100 94 1.9-3.1 4.0=64, 3.3/403=46, 1164/413=28, 6.8/1155=13...(13) HB3 CYS 69 - H GLN 91 far 5 63 8 - 2.7-14.4 HB3 CYS 69 - H GLN 391 far 0 63 0 - 5.8-87.9 HG2 GLU 113 - H GLN 391 far 0 92 0 - 6.2-85.8 HG3 GLN 64 - H GLN 91 far 0 100 0 - 7.7-15.3 HG2 GLU 113 - H GLN 91 far 0 92 0 - 8.2-12.3 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.20 A): 1 out of 6 assignments used, quality = 0.93: HB2 PHE 92 + H GLN 91 OK 93 95 100 98 3.9-4.9 4.0/413=57, 2.4/1149=56, 3168/6.9=21, 3.0/1151=21...(17) HA CYS 69 - H GLN 91 far 7 100 8 - 2.2-16.8 HA CYS 69 - H GLN 391 far 0 100 0 - 5.9-85.5 HD2 ARG 66 - H GLN 91 far 0 68 0 - 6.2-12.5 HD3 ARG 108 - H GLN 91 far 0 57 0 - 6.4-16.0 HD3 ARG 108 - H GLN 391 far 0 57 0 - 9.1-86.2 Violated in 20 structures by 0.29 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 2 out of 14 assignments used, quality = 0.96: QG1 VAL 88 + H GLN 91 OK 94 100 95 99 3.9-5.1 2.1/1160=72, 8205/403=44, 3.2/3155=42, 2769/413=40...(16) QD1 LEU 93 + H GLN 91 OK 28 73 70 55 3.4-6.8 6.7/1158=20, 6.8/1149=18, 1169/413=18, 3300/7.9=9 QD2 LEU 86 - H GLN 91 far 4 81 5 - 5.1-8.7 QG1 VAL 77 - H GLN 391 far 0 99 0 - 6.4-55.8 QG2 VAL 77 - H GLN 391 far 0 71 0 - 7.0-53.7 HB3 LEU 96 - H GLN 91 far 0 98 0 - 7.3-11.1 QD2 LEU 86 - H GLN 391 far 0 81 0 - 7.4-56.5 QD1 LEU 118 - H GLN 91 far 0 81 0 - 8.4-13.8 QG1 VAL 88 - H GLN 391 far 0 100 0 - 9.0-57.5 QD1 LEU 118 - H GLN 391 far 0 81 0 - 9.5-48.2 QG2 VAL 77 - H GLN 91 far 0 71 0 - 9.5-16.1 QG2 ILE 100 - H GLN 91 far 0 97 0 - 9.6-13.5 Violated in 17 structures by 0.28 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.82: QG2 VAL 88 + H GLN 91 OK 82 97 90 94 3.9-6.2 2.1/1159=54, 3.2/3155=42, 294/85=29, 1121/368=19...(13) QG1 VAL 119 - H GLN 91 far 0 99 0 - 8.3-12.0 QG2 VAL 88 - H GLN 391 far 0 97 0 - 8.7-58.0 QG1 VAL 119 - H GLN 391 far 0 99 0 - 9.7-49.2 Violated in 20 structures by 1.07 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 5 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.3-4.1 3.5=100 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 7.3-12.5 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 7.4-14.1 HB3 LEU 62 - HE22 GLN 391 far 0 68 0 - 10.0-86.6 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 2 out of 10 assignments used, quality = 0.99: QB ALA 95 + HE22 GLN 91 OK 99 99 100 100 1.6-4.5 1719=98, 1720/1.7=54, 2.9/446=54, ~416=27...(8) QG ARG 48 + HE22 GLN 91 OK 44 100 53 84 3.5-19.0 3.4/1995=43, ~414=38, ~1996=36, 1064/1.7=28 QG ARG 48 - HE22 GLN 391 far 5 100 5 - 4.6-65.2 HG LEU 45 - HE22 GLN 91 far 0 100 0 - 7.1-26.7 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 7.8-25.6 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 8.4-14.7 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 8.9-21.6 QG ARG 46 - HE22 GLN 391 far 0 63 0 - 9.5-66.2 HG LEU 45 - HE22 GLN 391 far 0 100 0 - 9.9-81.3 Violated in 1 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-4.1 3.5=100 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 7.6-13.9 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 7.8-13.9 HB ILE 100 - HE22 GLN 91 far 0 90 0 - 9.5-16.5 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 4.98 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 90 + H PHE 92 OK 100 100 100 100 2.6-5.3 1157/413=81, 1143/406=60, 6.4=48, 5.4/2935=42...(13) HG2 GLU 113 - H PHE 392 far 0 99 0 - 6.7-87.1 HG2 GLU 113 - H PHE 92 far 0 99 0 - 7.4-11.0 HG3 GLN 64 - H PHE 92 far 0 98 0 - 7.7-16.0 HG3 GLN 64 - H PHE 392 far 0 98 0 - 7.9-91.3 QG GLN 82 - H PHE 392 far 0 63 0 - 8.1-70.9 HG3 GLN 71 - H PHE 92 far 0 73 0 - 8.2-22.4 QG GLN 82 - H PHE 92 far 0 63 0 - 9.9-16.0 HG3 GLN 59 - H PHE 92 far 0 73 0 - 9.9-15.8 Violated in 5 structures by 0.05 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.94: HB VAL 88 + H PHE 92 OK 94 100 95 99 3.3-8.0 2.1/2769=83, 3.0/3158=63, 142/4.5=59, 6.1/2935=39...(8) HB2 LEU 87 - H PHE 92 far 10 100 10 - 3.2-9.5 QB GLN 107 - H PHE 92 far 2 73 3 - 5.8-14.2 Violated in 14 structures by 0.58 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 1 out of 8 assignments used, quality = 0.68: HB3 PRO 112 + H PHE 92 OK 68 98 75 92 3.4-8.5 3796/2769=44, 3751/2317=42, 313/425=36, 3795/2401=26...(10) QB ALA 61 - H PHE 92 far 10 99 10 - 4.8-12.6 HG LEU 96 - H PHE 92 far 4 71 5 - 5.0-9.5 HB3 GLU 113 - H PHE 392 far 2 85 3 - 5.4-85.6 QB ALA 61 - H PHE 392 far 0 99 0 - 6.1-55.4 HB3 PRO 109 - H PHE 92 far 0 95 0 - 8.5-14.6 HB3 GLU 113 - H PHE 92 far 0 85 0 - 9.8-13.1 HB2 LYS 80 - H PHE 92 far 0 68 0 - 9.9-19.0 Violated in 15 structures by 0.94 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 89 + H PHE 92 far 4 89 5 - 4.5-7.9 HB3 LEU 87 + H PHE 92 far 4 71 5 - 2.3-9.1 QD LYS 80 + H PHE 92 far 0 65 0 - 7.3-17.3 HB3 ARG 108 + H PHE 92 far 0 100 0 - 8.9-17.8 HB3 ARG 108 + H PHE 392 far 0 100 0 - 9.3-84.7 Violated in 19 structures by 1.95 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 2 out of 8 assignments used, quality = 0.83: HB3 LEU 65 + H PHE 92 OK 65 90 73 100 4.3-14.9 3.1/2401=70, 3.1/1171=65, 315/425=42, 2364/2769=41...(9) HB3 LEU 89 + H PHE 92 OK 50 100 53 96 4.5-6.5 3.0/2935=56, 1146/406=45, 5.8/1164=33, 5.8/3158=30...(9) HB3 LEU 62 - H PHE 92 poor 20 85 28 84 4.3-10.1 3.1/2317=62, ~3228=31, 2371/1171=17, 8197/2769=16...(6) HB3 LEU 65 - H PHE 392 far 5 90 5 - 4.0-91.0 HB3 LEU 62 - H PHE 392 far 4 85 5 - 4.9-85.6 HB3 LEU 86 - H PHE 92 far 0 100 0 - 7.0-11.0 HB3 LEU 86 - H PHE 392 far 0 100 0 - 9.2-85.8 Violated in 14 structures by 0.44 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 2 out of 13 assignments used, quality = 0.98: QG1 VAL 88 + H PHE 92 OK 95 100 95 100 3.1-5.7 2769=72, 2.1/1165=55, 2262/2317=55, 3796/1166=51...(15) QD1 LEU 93 + H PHE 92 OK 59 73 83 97 3.1-6.6 3.9/428=52, 4.7/421=50, 5.0/430=37, 6.7/429=27...(12) HB3 LEU 96 - H PHE 92 far 10 98 10 - 5.1-9.1 QD2 LEU 86 - H PHE 92 far 2 81 3 - 3.4-9.5 QD1 LEU 118 - H PHE 92 far 0 81 0 - 7.1-13.5 QG1 VAL 77 - H PHE 392 far 0 99 0 - 8.0-54.0 QG2 ILE 100 - H PHE 92 far 0 97 0 - 8.2-11.9 QD2 LEU 86 - H PHE 392 far 0 81 0 - 8.6-55.1 QD1 LEU 118 - H PHE 392 far 0 81 0 - 8.7-49.2 QD1 LEU 93 - H PHE 392 far 0 73 0 - 8.7-57.1 QG2 VAL 77 - H PHE 392 far 0 71 0 - 9.1-52.4 QD2 LEU 118 - H PHE 92 far 0 100 0 - 9.2-12.1 Violated in 6 structures by 0.08 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 2 out of 7 assignments used, quality = 0.96: QD1 LEU 65 + H PHE 92 OK 94 99 95 100 2.2-11.4 2401=71, 3230/3.0=61, 2.1/1171=51, 2395/4.5=38...(19) QD2 LEU 89 + H PHE 92 OK 30 76 43 93 3.9-7.2 3.8/2935=30, 3185/429=28, 3200/4.5=25, 4.8/406=24...(15) QD1 LEU 65 - H PHE 392 far 5 99 5 - 2.0-57.7 QD1 LEU 87 - H PHE 92 far 4 81 5 - 4.6-8.6 QD1 LEU 84 - H PHE 92 far 0 81 0 - 6.4-11.0 QD2 LEU 89 - H PHE 392 far 0 76 0 - 8.8-56.8 Violated in 2 structures by 0.04 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 65 + H PHE 92 OK 95 100 95 100 1.9-13.9 2.1/2401=81, 3229/3.0=66, 2409=64, 1153/413=52...(20) QD2 LEU 65 - H PHE 392 far 5 100 5 - 2.9-58.9 HG2 ARG 44 - H PHE 92 far 0 100 0 - 8.6-17.6 HG2 ARG 44 - H PHE 392 far 0 100 0 - 8.8-78.3 Violated in 3 structures by 0.50 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 62 + H PHE 92 OK 95 100 95 100 2.3-9.7 2317=98, 2361/2401=67, 2262/2769=65, 147/4.5=63...(20) QD2 LEU 62 - H PHE 392 far 5 100 5 - 3.1-55.7 QD1 LEU 73 - H PHE 92 far 0 99 0 - 7.2-12.9 HB3 ARG 44 - H PHE 92 far 0 99 0 - 7.8-19.5 Violated in 7 structures by 0.37 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 1 out of 5 assignments used, quality = 0.87: QD2 LEU 62 + H LEU 93 OK 87 100 88 100 4.0-8.4 147/4.6=65, 2317/421=63, 3238/444=61, 3228/3.6=61...(14) QD2 LEU 62 - H LEU 393 far 5 100 5 - 4.4-57.4 QD1 LEU 73 - H LEU 93 far 0 100 0 - 6.8-14.1 HB3 ARG 44 - H LEU 93 far 0 93 0 - 7.0-21.7 Violated in 12 structures by 0.64 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.35: HG2 GLN 101 + H GLY 94 OK 35 73 60 80 4.2-8.5 3324/1181=38, 3.5/433=33, 3269/1180=24, 1183/432=19...(7) HB2 LEU 87 - H GLY 94 far 2 76 3 - 4.1-11.8 HG2 GLU 67 - H GLY 94 far 2 73 3 - 5.6-17.8 HB VAL 88 - H GLY 94 far 0 65 0 - 7.1-10.3 QG GLU 99 - H GLY 94 far 0 96 0 - 9.9-12.1 Violated in 17 structures by 1.35 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 1 out of 12 assignments used, quality = 0.37: HB2 LEU 89 + H LEU 93 OK 37 100 78 48 3.4-7.2 3.1/3197=21, 369/4.7=20, 3.1/3195=12, 6.4/766=5 HG3 GLU 67 - H LEU 93 far 2 93 3 - 4.5-17.3 HB VAL 119 - H LEU 93 far 0 100 0 - 7.9-11.5 HG3 GLU 114 - H LEU 93 far 0 100 0 - 8.0-14.9 QG GLU 54 - H LEU 93 far 0 100 0 - 8.2-14.3 HG3 GLU 85 - H LEU 93 far 0 98 0 - 8.2-14.1 HG3 GLU 114 - H LEU 393 far 0 100 0 - 8.3-85.0 HG2 PRO 97 - H LEU 93 far 0 90 0 - 8.8-10.8 HG2 PRO 58 - H LEU 93 far 0 99 0 - 8.9-12.2 HG3 GLU 76 - H LEU 93 far 0 90 0 - 9.1-23.8 HB2 GLN 64 - H LEU 393 far 0 92 0 - 9.7-91.6 HG2 PRO 58 - H LEU 393 far 0 99 0 - 9.8-82.7 Violated in 17 structures by 0.87 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.88: HB2 LEU 93 + H GLY 94 OK 88 89 100 99 1.9-3.2 1.8/1178=64, 4.6=47, 4.0/422=44, 3.1/1180=44...(20) HB3 GLN 101 - H GLY 94 far 17 100 18 - 2.9-8.8 HB3 GLU 113 - H GLY 394 far 2 60 3 - 4.9-86.3 HB2 ARG 74 - H GLY 94 far 0 68 0 - 6.8-22.2 HB2 LEU 65 - H GLY 394 far 0 100 0 - 7.0-90.2 HB VAL 104 - H GLY 94 far 0 87 0 - 7.1-11.2 HB2 LEU 65 - H GLY 94 far 0 100 0 - 7.2-16.1 HG LEU 118 - H GLY 394 far 0 95 0 - 9.8-80.1 HG LEU 118 - H GLY 94 far 0 95 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 10 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 3.5-4.5 1725=98, 2.9/431=83, 3274/3.6=55, 2.1/434=52...(22) QG ARG 48 - H GLY 94 far 5 96 5 - 4.9-19.2 QG ARG 48 - H GLY 394 far 2 96 3 - 4.7-61.3 HG12 ILE 100 - H GLY 94 far 0 60 0 - 6.8-10.3 HG LEU 45 - H GLY 94 far 0 98 0 - 7.9-27.2 QG ARG 74 - H GLY 94 far 0 83 0 - 8.4-22.0 QB ALA 43 - H GLY 94 far 0 100 0 - 8.9-20.5 QG ARG 66 - H GLY 94 far 0 92 0 - 9.0-13.2 HG2 LYS 80 - H GLY 94 far 0 90 0 - 9.5-23.4 Violated in 4 structures by 0.01 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.6-3.9 1.8/1176=84, 3283=76, 765/422=57, 3.1/1180=52...(17) HB3 LEU 89 - H GLY 94 far 0 65 0 - 5.8-10.4 HB3 LEU 65 - H GLY 394 far 0 97 0 - 7.8-90.0 HB3 LEU 65 - H GLY 94 far 0 97 0 - 7.8-14.5 HB3 LEU 86 - H GLY 94 far 0 78 0 - 8.9-13.3 Violated in 2 structures by 0.01 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 2 out of 11 assignments used, quality = 0.93: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 2.7-4.8 2.1/1180=71, 3.1/1176=69, 3298=65, 3.1/1178=63...(20) HB3 LEU 96 + H GLY 94 OK 42 100 43 98 4.5-7.3 3.1/1181=48, 3.0/3368=39, 5.7/1725=31, ~3340=26...(17) QD2 LEU 86 - H GLY 94 far 2 63 3 - 4.4-11.4 QG1 VAL 88 - H GLY 94 far 0 97 0 - 6.4-8.3 QG2 ILE 100 - H GLY 94 far 0 87 0 - 6.9-10.5 QD1 LEU 118 - H GLY 94 far 0 93 0 - 6.9-13.9 QD1 LEU 118 - H GLY 394 far 0 93 0 - 8.0-51.2 QG1 VAL 77 - H GLY 394 far 0 92 0 - 9.5-55.6 QD2 LEU 118 - H GLY 94 far 0 100 0 - 9.5-13.5 QD2 LEU 118 - H GLY 394 far 0 100 0 - 9.9-49.8 Violated in 15 structures by 0.14 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 4.0-4.7 3292=72, 3.1/1176=70, 881/3.6=69, 3.1/1178=64...(22) QD1 LEU 89 - H GLY 94 far 4 81 5 - 5.2-9.1 QD1 LEU 45 - H GLY 94 far 0 71 0 - 7.5-23.4 HG LEU 73 - H GLY 94 far 0 100 0 - 8.0-20.1 Violated in 13 structures by 0.16 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + H GLY 94 OK 99 99 100 100 3.2-6.1 3318/1180=75, 3261/3.6=75, 768/422=60, 1113/431=59...(21) Violated in 10 structures by 0.35 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 4 assignments used, quality = 0.00: HB3 ASP 120 + H LEU 96 far 0 95 0 - 9.0-14.8 HG2 GLN 71 + H LEU 96 far 0 68 0 - 9.6-28.5 HG2 GLN 64 + H LEU 96 far 0 99 0 - 9.6-15.7 HA ARG 44 + H LEU 96 far 0 100 0 - 9.9-24.6 Violated in 20 structures by 4.83 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 7 assignments used, quality = 0.92: HG2 GLN 101 + H LEU 96 OK 92 100 93 100 3.2-6.4 434/462=57, 1.8/4101=50, 3324/1188=50, 3337/3.8=48...(17) HB2 PRO 58 - H LEU 96 far 10 78 13 - 5.7-11.3 QG GLN 105 - H LEU 96 far 5 60 8 - 5.6-10.2 HG2 GLU 67 - H LEU 96 far 0 100 0 - 6.8-19.4 HB2 PRO 98 - H LEU 96 far 0 63 0 - 7.4-9.6 HB2 PRO 58 - H LEU 396 far 0 78 0 - 7.7-87.4 HG3 GLU 60 - H LEU 96 far 0 89 0 - 9.4-15.0 Violated in 8 structures by 0.37 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 2 out of 8 assignments used, quality = 0.77: HG3 GLN 101 + H LEU 96 OK 54 76 73 98 4.0-6.2 1.8/1183=69, 3.8/462=48, 4092/1188=38, 4101=33...(15) HB2 GLN 101 + H LEU 96 OK 50 65 78 98 2.6-6.9 3.0/1183=57, 3.0/462=55, 3.0/4101=36, 3506/1188=34...(13) QB GLU 54 - H LEU 96 far 2 96 3 - 5.2-15.8 HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.8-7.2 HB2 GLU 113 - H LEU 396 far 0 95 0 - 8.2-91.5 QB GLU 99 - H LEU 96 far 0 90 0 - 9.1-10.5 QB GLU 54 - H LEU 396 far 0 96 0 - 9.4-65.9 HG LEU 68 - H LEU 96 far 0 97 0 - 9.7-23.9 Violated in 7 structures by 0.13 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.98: HG LEU 96 + H LEU 96 OK 98 100 100 99 1.5-4.6 2.1/1188=56, 2.1/1189=55, 3.0/1186=51, 3.0/1187=46...(11) QB ALA 61 - H LEU 96 far 4 81 5 - 4.7-12.5 QB ALA 61 - H LEU 396 far 0 81 0 - 5.9-59.2 HB3 PRO 109 - H LEU 96 far 0 93 0 - 7.7-16.4 HB2 LEU 122 - H LEU 396 far 0 73 0 - 8.9-81.2 QB ARG 66 - H LEU 96 far 0 97 0 - 9.6-14.8 HB2 LEU 122 - H LEU 96 far 0 73 0 - 9.8-19.1 Violated in 7 structures by 0.20 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.63: HB2 LEU 96 + H LEU 96 OK 63 63 100 100 2.1-3.6 3.8=76, 1.8/1187=64, 3.0/1185=56, 3.1/1188=47...(17) HG12 ILE 100 - H LEU 96 far 2 100 3 - 4.8-7.0 QG ARG 66 - H LEU 96 far 0 85 0 - 8.5-14.5 QB ALA 63 - H LEU 96 far 0 76 0 - 9.9-13.2 Violated in 2 structures by 0.01 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 9 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 2.1-3.5 3.8=96, 1.8/1186=81, 3.0/1185=64, 3.1/1188=55...(22) QD1 ILE 100 - H LEU 96 poor 18 73 25 - 4.1-6.8 QG2 ILE 100 - H LEU 96 far 2 100 3 - 4.1-7.6 QD2 LEU 86 - H LEU 96 far 0 93 0 - 5.8-14.3 QG1 VAL 88 - H LEU 96 far 0 100 0 - 6.5-9.9 QD1 LEU 118 - H LEU 96 far 0 63 0 - 7.2-14.5 QD1 LEU 118 - H LEU 396 far 0 63 0 - 8.0-53.6 QD2 LEU 118 - H LEU 96 far 0 97 0 - 8.6-12.8 QD2 LEU 118 - H LEU 396 far 0 97 0 - 9.7-52.9 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 1.7-4.3 2.1/1185=78, 2.1/1189=69, 3.1/1186=61, 3.1/1187=56...(24) Violated in 10 structures by 0.15 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 1.8-4.4 2.1/1185=79, 2.1/1188=70, 931/3.0=66, 3.1/1186=61...(25) Violated in 14 structures by 0.20 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.80: HA PRO 97 + H GLU 99 OK 80 87 100 92 3.6-4.4 2.5/3444=41, 2.5/3445=39, 2.3/1191=33, 6.5=26...(10) HA HIS 51 - H GLU 99 far 0 76 0 - 9.7-26.2 Violated in 5 structures by 0.05 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 2 out of 7 assignments used, quality = 0.99: QB GLU 99 + H GLU 99 OK 98 98 100 100 2.2-2.9 3.2=100 HB3 PRO 97 + H GLU 99 OK 70 100 90 77 3.9-4.8 2.3/1190=42, 3.8/3444=19, 3.8/3445=18, 6.5=13...(10) HG3 GLN 101 - H GLU 99 poor 20 90 35 62 3.4-7.7 4105/453=21, 1.8/1192=20, 4094/3.6=15, 4102/224=10...(10) HB2 GLN 101 - H GLU 99 far 4 83 5 - 4.6-6.8 QB GLU 54 - H GLU 99 far 0 85 0 - 6.5-16.3 QB GLU 54 - H GLU 399 far 0 85 0 - 6.9-71.9 HB2 GLU 125 - H GLU 99 far 0 78 0 - 9.5-21.3 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 2 out of 3 assignments used, quality = 0.81: QG GLU 99 + H GLU 99 OK 66 68 100 97 1.8-2.7 4.3=77, 1411/3.0=47, 4.7/224=40, 6.9/453=17...(11) HG2 GLN 101 + H GLU 99 OK 43 97 53 83 3.2-7.8 4109/453=36, 3518/1190=32, 4095/3.6=28, 7.4/224=15...(11) HB2 PRO 58 - H GLU 399 far 0 60 0 - 9.3-89.0 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 9 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 98 98 100 100 3.0-3.7 4.0/224=78, 2034/3.0=74, 1613/4.3=69, 1677/453=59...(19) QD1 ILE 100 + H GLU 99 OK 94 97 98 100 2.4-6.3 4.9/224=65, 3489/453=55, 2732/5.8=52, ~2034=45...(16) QD1 LEU 122 - H GLU 99 poor 19 78 43 58 4.3-14.9 3994/224=27, 4005/5.8=21, 4013/7.0=10, 431/7.4=6...(8) QD2 LEU 122 - H GLU 99 poor 19 76 73 34 4.4-14.9 3078/224=11, 425/5.8=9, 4010/7.0=7, 3050/7.4=5...(7) QQG VAL 104 - H GLU 99 poor 17 85 30 68 5.3-7.2 3583/224=29, 3596/1192=21, 1139/453=16, 3597/8.8=12...(8) HB3 LEU 96 - H GLU 99 far 9 60 15 - 4.9-9.1 QD1 LEU 122 - H GLU 399 far 2 78 3 - 5.9-59.7 QD2 LEU 122 - H GLU 399 far 0 76 0 - 6.8-58.9 QD2 LEU 118 - H GLU 99 far 0 73 0 - 8.5-13.5 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 101 + HE21 GLN 101 OK 99 100 100 99 2.1-3.4 3.5=80, 3.0/1197=42, 437/4.5=33, 1.8/1196=33...(21) HB2 PRO 98 - HE21 GLN 101 far 8 63 13 - 4.0-6.5 QG GLN 105 - HE21 GLN 101 far 3 60 5 - 3.1-8.7 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 7.9-13.1 HB2 PRO 58 - HE21 GLN 401 far 0 78 0 - 9.1-89.6 HG2 GLU 114 - HE21 GLN 101 far 0 85 0 - 9.6-17.3 Violated in 4 structures by 0.03 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 2 assignments used, quality = 0.00: QB GLU 90 + HE21 GLN 101 far 0 60 0 - 9.3-13.6 HG2 GLN 59 + HE21 GLN 101 far 0 100 0 - 9.8-16.7 Violated in 20 structures by 5.68 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLN 101 + HE21 GLN 101 OK 98 99 100 99 1.7-4.4 1.8/1197=61, 437/1194=56, 4.5=44, 3.0/475=35...(17) HG3 GLN 101 + HE21 GLN 101 OK 96 97 100 100 2.1-3.5 3.5=91, 1.8/1194=75, 3.0/1197=46, 3.8/475=30...(20) QB GLU 99 - HE21 GLN 101 far 11 87 13 - 4.6-8.7 HB3 PRO 97 - HE21 GLN 101 far 2 60 3 - 4.9-7.1 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 7.2-14.0 QG PRO 126 - HE21 GLN 401 far 0 100 0 - 8.7-53.9 Violated in 0 structures by 0.00 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 3.79 A): 1 out of 8 assignments used, quality = 0.86: HB3 GLN 101 + HE21 GLN 101 OK 86 87 100 100 1.7-4.5 3.0/1194=66, 4.5=61, 3.0/475=45, 1.8/1196=42...(18) HB3 PRO 98 - HE21 GLN 101 far 12 83 15 - 4.7-7.0 HG LEU 93 - HE21 GLN 101 far 9 63 15 - 2.8-8.3 HB VAL 104 - HE21 GLN 101 far 5 100 5 - 4.9-8.9 HB2 ARG 103 - HE21 GLN 101 far 3 65 5 - 4.1-10.6 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 5.9-17.9 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 6.4-14.4 HB3 PRO 126 - HE21 GLN 401 far 0 95 0 - 7.5-72.5 Violated in 8 structures by 0.16 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 2 out of 5 assignments used, quality = 0.97: HB2 LEU 96 + HE21 GLN 101 OK 91 93 98 100 1.8-4.7 1206/1.7=69, 3.1/1201=52, 3.1/1202=46, 3337/1194=42...(18) HG12 ILE 100 + HE21 GLN 101 OK 64 85 78 98 3.3-6.4 5.2/481=36, 4096/1194=35, 3468/1201=33, 3375/3428=32...(16) HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 6.1-18.9 HB3 LEU 122 - HE21 GLN 401 far 0 97 0 - 7.5-83.9 QG ARG 74 - HE21 GLN 101 far 0 63 0 - 10.0-27.6 Violated in 3 structures by 0.02 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.45: HB3 LEU 93 + HE21 GLN 101 OK 45 71 75 85 3.3-8.0 2.9/455=37, 3.1/3291=28, 3320/1201=24, 5.9/455=19...(9) QB ALA 115 - HE21 GLN 101 far 2 97 3 - 6.2-11.9 QB ALA 115 - HE21 GLN 401 far 0 97 0 - 8.7-57.9 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 9.1-14.9 Violated in 14 structures by 0.77 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 4 out of 10 assignments used, quality = 0.98: HB3 LEU 96 + HE21 GLN 101 OK 74 78 95 100 2.4-5.8 3.1/1201=52, ~1206=52, 3.1/1202=46, 1.8/1198=45...(20) QD1 ILE 100 + HE21 GLN 101 OK 70 87 83 98 3.4-6.3 3472/1202=37, 3489/481=35, 2725/4.5=33, 2.1/1198=30...(16) QQG VAL 104 + HE21 GLN 101 OK 61 68 98 92 3.4-5.5 3596/1194=37, 3591/1201=36, 3597/475=24, 3512/1197=24...(14) QG2 ILE 100 + HE21 GLN 101 OK 42 100 43 99 3.2-6.9 1609/1201=54, 1677/481=47, 3465/1202=44, 1616/3428=33...(17) QD1 LEU 122 - HE21 GLN 101 far 5 60 8 - 4.5-13.6 QD1 LEU 122 - HE21 GLN 401 far 0 60 0 - 6.7-54.8 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 7.8-12.6 QD2 LEU 86 - HE21 GLN 101 far 0 99 0 - 8.3-16.9 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 8.4-13.0 QD2 LEU 118 - HE21 GLN 401 far 0 89 0 - 8.9-54.0 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 1.7-4.6 1209/1.7=69, 2.1/1202=68, 3331/475=63, 4092/3.5=63...(29) Violated in 1 structures by 0.01 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 1.6-5.1 2.1/1201=85, ~1209=60, 3413/3428=58, ~1206=57...(27) Violated in 1 structures by 0.01 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 3.4-4.0 3.5=100 HB2 PRO 98 + HE22 GLN 101 OK 27 78 48 73 3.4-7.1 2.3/478=38, ~476=29, ~3436=27, 8.8/482=7...(6) QG GLN 105 - HE22 GLN 101 far 2 76 3 - 3.2-9.5 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 9.3-13.2 Violated in 14 structures by 0.10 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 2 out of 7 assignments used, quality = 1.00: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 3.4-4.1 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 94 95 100 100 3.3-5.0 437/3.5=58, 4.5=57, ~1197=49, 1.8/1205=43...(16) QB GLU 99 - HE22 GLN 101 far 12 100 13 - 4.2-9.4 HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 6.2-7.7 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 6.3-14.2 QG PRO 126 - HE22 GLN 401 far 0 73 0 - 8.3-53.2 QB GLU 54 - HE22 GLN 401 far 0 68 0 - 9.8-68.4 Violated in 2 structures by 0.01 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A): 2 out of 6 assignments used, quality = 0.93: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.2-5.0 4.5=91, 3511/3.5=70, ~1194=53, 3.0/477=51...(17) HB2 LEU 93 + HE22 GLN 101 OK 30 100 33 94 5.0-10.0 ~1199=47, 3258/1209=33, 5.9/3302=26, 5.9/3306=23...(11) HB3 ARG 103 - HE22 GLN 101 far 2 87 3 - 3.9-12.0 HG LEU 122 - HE22 GLN 101 far 0 100 0 - 7.6-16.4 HB3 PRO 112 - HE22 GLN 101 far 0 68 0 - 8.5-16.3 HB2 ARG 74 - HE22 GLN 101 far 0 95 0 - 9.9-29.0 Violated in 5 structures by 0.06 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.74: HB2 LEU 96 + HE22 GLN 101 OK 74 81 93 100 3.1-6.3 3.1/1209=53, 1.8/1208=51, 1198/1.7=49, ~1201=43...(18) HG12 ILE 100 - HE22 GLN 101 poor 19 96 20 - 5.0-7.8 HB3 LEU 122 - HE22 GLN 101 far 0 100 0 - 7.0-19.0 HB3 LEU 122 - HE22 GLN 401 far 0 100 0 - 8.4-83.1 Violated in 13 structures by 0.50 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 0 100 0 - 7.6-13.2 QB ALA 115 + HE22 GLN 401 far 0 100 0 - 9.4-58.1 Violated in 20 structures by 3.92 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 2 out of 9 assignments used, quality = 0.86: HB3 LEU 96 + HE22 GLN 101 OK 79 90 88 100 3.6-7.5 1.8/1206=86, 3.1/1209=59, ~1201=48, ~1202=44...(22) QD1 ILE 100 + HE22 GLN 101 OK 34 73 48 97 4.2-7.7 5.6/482=37, 2725/4.5=35, 6.9/477=29, ~1198=27...(15) QG2 ILE 100 - HE22 GLN 101 far 15 100 15 - 4.5-8.0 QD1 LEU 118 - HE22 GLN 401 far 0 63 0 - 8.0-55.0 QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 8.4-14.0 QD2 LEU 118 - HE22 GLN 101 far 0 97 0 - 8.5-13.7 QD2 LEU 86 - HE22 GLN 101 far 0 93 0 - 8.8-17.5 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 9.1-13.9 QD2 LEU 118 - HE22 GLN 401 far 0 97 0 - 9.8-54.2 Violated in 10 structures by 0.13 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 2.7-5.9 1201/1.7=89, 3.1/1206=78, 4092/3.5=75, 3331/477=64...(27) Violated in 3 structures by 0.07 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 102 + H ALA 102 OK 97 97 100 99 2.0-2.2 2.9=97, 1793/457=24, 3.7/230=16, 4091/4104=16...(15) HB3 LEU 118 - H ALA 402 far 0 97 0 - 7.1-87.3 HB3 LEU 118 - H ALA 102 far 0 97 0 - 7.8-15.0 QB ALA 55 - H ALA 102 far 0 76 0 - 8.7-16.8 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.03 A): 4 out of 9 assignments used, quality = 1.00: QQG VAL 104 + H ALA 102 OK 92 96 98 98 3.3-5.4 3597/3.6=40, 1586/2.9=39, 3593/1210=37, 3591/1212=36...(22) QG2 ILE 100 + H ALA 102 OK 84 90 95 98 4.2-5.5 1677/457=47, 1609/1212=36, 3.2/3497=32, 4.0/230=28...(21) QD1 ILE 100 + H ALA 102 OK 71 100 73 98 3.5-6.2 3489/467=45, 2725/3533=35, 2732/3497=30, 3501/3.6=28...(21) QD1 LEU 122 + H ALA 102 OK 24 92 43 62 4.7-10.4 3994/4.6=16, 4005/3497=14, 4007/7.4=13, 3994/230=11...(15) QD2 LEU 122 - H ALA 102 poor 10 90 28 40 5.0-10.5 4008/7.4=15, 425/3497=6, 3078/4.6=5, 3556/7.1=5...(10) QD1 LEU 122 - H ALA 402 far 0 92 0 - 6.5-56.9 QD2 LEU 122 - H ALA 402 far 0 90 0 - 8.2-56.1 QD2 LEU 86 - H ALA 102 far 0 99 0 - 9.7-19.1 QG1 VAL 88 - H ALA 102 far 0 76 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + H ALA 102 OK 93 93 100 100 3.9-5.2 3331/3.6=78, 4065/1214=70, 1140/467=64, 4092/4104=59...(19) Violated in 1 structures by 0.00 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLN 101 + H ALA 102 OK 98 100 100 98 2.1-4.3 1.8/1214=64, 3533=49, 3535/457=33, 3.0/4104=29...(22) HG3 GLN 101 + H ALA 102 OK 91 100 93 98 1.9-4.8 3.0/1214=47, 4089/3.6=36, 3.0/3533=36, 4104=33...(22) QB GLU 99 - H ALA 102 far 0 97 0 - 5.4-6.4 HB3 PRO 97 - H ALA 102 far 0 78 0 - 6.9-8.5 QG PRO 126 - H ALA 402 far 0 97 0 - 8.4-56.3 QG PRO 126 - H ALA 102 far 0 97 0 - 9.8-18.6 Violated in 7 structures by 0.09 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 8 assignments used, quality = 0.96: HB3 GLN 101 + H ALA 102 OK 96 97 100 99 2.2-4.0 3530=53, 1.8/3533=52, 3531/457=38, 3.0/4104=34...(21) HB VAL 104 - H ALA 102 far 9 71 13 - 4.6-7.2 HB3 ARG 103 - H ALA 102 far 7 73 10 - 4.2-6.5 HB2 LEU 93 - H ALA 102 far 0 97 0 - 5.4-10.9 HG LEU 122 - H ALA 102 far 0 99 0 - 6.4-11.9 HG LEU 118 - H ALA 102 far 0 99 0 - 9.0-14.2 HG LEU 118 - H ALA 402 far 0 99 0 - 9.2-87.6 HG LEU 122 - H ALA 402 far 0 99 0 - 9.8-86.4 Violated in 6 structures by 0.10 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.35 A): 1 out of 10 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 99 1.8-4.0 2.1/1216=77, 3605=74, 460/3.0=54, ~517=18...(16) HG2 GLN 101 - H GLN 105 far 11 89 13 - 4.2-7.1 HG2 GLU 114 - H GLN 105 far 0 100 0 - 5.4-14.0 HG2 GLU 81 - H GLN 105 far 0 68 0 - 6.5-26.4 HG2 GLU 85 - H GLN 105 far 0 100 0 - 7.7-19.5 HB2 PRO 58 - H GLN 405 far 0 100 0 - 8.0-91.3 QG GLN 105 - H GLN 405 far 0 98 0 - 8.9-67.9 HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.1-11.4 HB2 PRO 58 - H GLN 105 far 0 100 0 - 9.4-12.1 HG2 GLU 76 - H GLN 105 far 0 100 0 - 9.6-30.3 Violated in 7 structures by 0.11 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 16 assignments used, quality = 0.96: QB GLN 105 + H GLN 105 OK 96 100 100 96 2.0-2.6 3.2=72, 2.1/1215=48, 3600/3.5=31, 1587/513=27...(9) HG2 PRO 109 - H GLN 105 far 5 99 5 - 3.8-11.2 QB GLU 85 - H GLN 105 far 0 71 0 - 4.9-15.7 HB2 LEU 118 - H GLN 105 far 0 76 0 - 5.2-11.0 QB GLU 114 - H GLN 105 far 0 90 0 - 6.4-11.5 HB2 LEU 118 - H GLN 405 far 0 76 0 - 6.4-85.2 HG3 PRO 97 - H GLN 105 far 0 100 0 - 6.5-10.9 HG2 PRO 109 - H GLN 405 far 0 99 0 - 7.0-88.0 QB GLN 105 - H GLN 405 far 0 100 0 - 7.1-69.4 HB3 PRO 58 - H GLN 405 far 0 76 0 - 8.5-90.5 HB3 PRO 58 - H GLN 105 far 0 76 0 - 8.6-11.7 QB PRO 75 - H GLN 105 far 0 98 0 - 8.7-23.4 QB GLU 114 - H GLN 405 far 0 90 0 - 9.0-68.6 QB GLN 59 - H GLN 105 far 0 96 0 - 9.3-15.1 HB2 PRO 112 - H GLN 105 far 0 100 0 - 9.4-15.2 QG PRO 126 - H GLN 105 far 0 57 0 - 9.7-20.2 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 13 assignments used, quality = 0.00: HG LEU 93 - H GLN 105 poor 20 99 28 72 2.2-8.1 2.1/3295=30, ~3279=22, 3265/1220=21, 2.1/3301=19...(6) HB2 ARG 103 - H GLN 105 far 17 99 18 - 4.3-5.5 HB2 PRO 109 - H GLN 105 far 0 96 0 - 5.7-11.4 HB2 GLU 81 - H GLN 105 far 0 97 0 - 6.5-25.5 QB ARG 123 - H GLN 105 far 0 60 0 - 7.7-14.2 QG PRO 75 - H GLN 105 far 0 90 0 - 8.0-24.5 HB2 PRO 109 - H GLN 405 far 0 96 0 - 8.0-90.5 HB2 GLU 113 - H GLN 105 far 0 93 0 - 8.7-16.6 HB3 PRO 126 - H GLN 105 far 0 81 0 - 9.1-22.7 HB3 PRO 98 - H GLN 105 far 0 93 0 - 9.5-11.3 QB GLU 76 - H GLN 105 far 0 96 0 - 9.7-27.7 QB GLN 82 - H GLN 105 far 0 100 0 - 9.7-20.6 HB3 PRO 126 - H GLN 405 far 0 81 0 - 10.0-72.8 Violated in 20 structures by 1.30 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 102 + H GLN 105 OK 96 97 100 100 4.5-5.1 2.1/513=87, 3.7/495=60, ~1587=45, 5.0/516=42...(14) Violated in 20 structures by 0.41 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 2 out of 12 assignments used, quality = 1.00: QQG VAL 104 + H GLN 105 OK 99 100 100 100 1.6-2.6 3.5=79, 1.9/3577=51, 3.2/637=50, 3601/3.0=47...(18) QD1 ILE 100 + H GLN 105 OK 30 100 50 60 3.5-7.1 726/637=15, 2731/3.6=13, 3488/495=13, 3501/516=12...(10) QD1 LEU 122 - H GLN 105 poor 10 99 23 45 4.2-9.2 726/637=12, 3994/495=12, 452/3.6=9, 456/3577=7...(10) QD1 LEU 122 - H GLN 405 far 2 99 3 - 4.5-54.7 QG2 ILE 100 - H GLN 105 far 0 76 0 - 4.9-7.7 QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.5-10.4 QD2 LEU 122 - H GLN 405 far 0 98 0 - 6.9-53.9 QD2 LEU 86 - H GLN 105 far 0 95 0 - 7.0-17.1 QG2 ILE 100 - H GLN 405 far 0 76 0 - 8.9-54.9 QQG VAL 104 - H GLN 405 far 0 100 0 - 9.0-41.0 QG1 VAL 77 - H GLN 105 far 0 68 0 - 9.6-26.5 QG2 VAL 77 - H GLN 105 far 0 98 0 - 10.0-24.2 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + H GLN 105 OK 99 99 100 100 2.5-5.7 3591/3.5=83, 3359=80, 725/637=67, 3589/3577=64...(12) Violated in 10 structures by 0.18 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 2 out of 8 assignments used, quality = 0.93: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.4 2.3=100 HG2 GLN 101 + HE21 GLN 105 OK 24 97 38 65 2.1-7.8 1228/1.7=16, ~1229=16, 6.1/1223=13, ~4100=11...(9) HG2 GLU 85 - HE21 GLN 105 far 0 99 0 - 5.2-18.8 HB2 PRO 58 - HE21 GLN 105 far 0 98 0 - 5.5-13.9 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 5.7-12.2 HG2 GLU 114 - HE21 GLN 105 far 0 99 0 - 8.4-16.9 HG2 GLU 67 - HE21 GLN 105 far 0 97 0 - 9.6-22.0 HG2 GLU 76 - HE21 GLN 105 far 0 100 0 - 9.8-28.4 Violated in 2 structures by 0.01 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 2 out of 14 assignments used, quality = 0.98: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.8-4.2 4.0=100 HB2 GLN 101 + HE21 GLN 105 OK 28 63 55 80 1.8-8.5 5.6/1223=25, 5.9/496=24, 1229/1.7=22, ~1229=18...(10) HB3 PRO 58 - HE21 GLN 105 far 2 97 3 - 5.4-13.5 HG2 PRO 109 - HE21 GLN 105 far 2 81 3 - 2.8-13.9 QB GLN 59 - HE21 GLN 105 far 0 71 0 - 6.2-17.2 HG2 PRO 109 - HE21 GLN 405 far 0 81 0 - 7.3-83.2 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 7.7-13.3 QB GLU 114 - HE21 GLN 405 far 0 60 0 - 8.2-64.5 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 8.3-13.8 HB2 PRO 112 - HE21 GLN 105 far 0 95 0 - 8.3-15.7 QB PRO 75 - HE21 GLN 105 far 0 100 0 - 9.1-21.9 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 9.2-14.6 QB GLN 105 - HE21 GLN 405 far 0 97 0 - 9.9-67.5 HB2 PRO 112 - HE21 GLN 405 far 0 95 0 - 9.9-88.0 Violated in 2 structures by 0.01 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.71: QB ALA 102 + HE21 GLN 105 OK 71 87 83 99 3.3-7.6 2.1/496=84, ~497=60, ~1588=38, 1218/6.5=37...(11) QB ALA 115 - HE21 GLN 105 poor 17 76 23 - 5.5-9.1 QB ALA 115 - HE21 GLN 405 far 2 76 3 - 3.2-55.9 Violated in 16 structures by 0.69 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 13 assignments used, quality = 0.86: QD1 LEU 93 + HE21 GLN 105 OK 86 89 98 99 2.1-5.1 2.1/1342=64, 1230/1.7=59, 3273/2.3=56, 3297=52...(9) HB3 LEU 96 - HE21 GLN 105 far 10 100 10 - 3.1-10.7 QG1 VAL 88 - HE21 GLN 105 far 2 97 3 - 5.6-12.6 QD1 LEU 118 - HE21 GLN 105 far 2 93 3 - 5.9-10.4 QG2 ILE 100 - HE21 GLN 105 far 2 87 3 - 5.5-10.9 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 6.2-12.0 QD2 LEU 86 - HE21 GLN 105 far 0 63 0 - 6.9-15.4 QG2 ILE 100 - HE21 GLN 405 far 0 87 0 - 7.2-51.0 QD1 LEU 118 - HE21 GLN 405 far 0 93 0 - 7.3-52.7 QD2 LEU 118 - HE21 GLN 405 far 0 100 0 - 7.3-52.0 QG1 VAL 77 - HE21 GLN 105 far 0 92 0 - 7.9-25.5 QG1 VAL 77 - HE21 GLN 405 far 0 92 0 - 9.1-54.3 QD1 LEU 93 - HE21 GLN 405 far 0 89 0 - 9.3-58.4 Violated in 1 structures by 0.04 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 13 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.3-3.8 4.0=100 HG2 PRO 109 - H GLY 106 poor 19 93 20 - 4.0-9.5 QB GLN 105 - H GLY 406 far 2 100 3 - 5.2-68.4 QB GLU 114 - H GLY 106 far 2 78 3 - 5.1-11.6 HB2 LEU 118 - H GLY 406 far 2 60 3 - 4.9-87.3 HB2 LEU 118 - H GLY 106 far 0 60 0 - 6.4-11.1 HG2 PRO 109 - H GLY 406 far 0 93 0 - 7.1-90.0 QB PRO 75 - H GLY 106 far 0 100 0 - 8.0-24.2 HB3 PRO 58 - H GLY 406 far 0 89 0 - 8.1-89.5 QB GLU 114 - H GLY 406 far 0 78 0 - 8.4-68.7 QG PRO 126 - H GLY 106 far 0 73 0 - 8.8-20.5 HG3 PRO 97 - H GLY 106 far 0 99 0 - 8.8-12.9 QB PRO 75 - H GLY 406 far 0 100 0 - 9.3-59.7 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 8 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 2.1-4.8 4.7=100 HG2 GLN 101 - H GLY 106 far 5 100 5 - 6.7-10.1 HG2 GLU 114 - H GLY 106 far 2 95 3 - 4.9-13.5 HG2 GLU 85 - H GLY 106 far 0 95 0 - 7.2-19.0 QG GLN 105 - H GLY 406 far 0 76 0 - 7.2-66.9 HB2 PRO 58 - H GLY 406 far 0 90 0 - 8.0-90.3 HG2 GLU 76 - H GLY 106 far 0 97 0 - 9.7-31.5 HB2 PRO 98 - H GLY 106 far 0 78 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 2 out of 9 assignments used, quality = 0.94: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.5 2.3=100 HG2 GLN 101 + HE22 GLN 105 OK 35 97 45 79 2.8-7.2 1.8/1229=29, 3.0/1229=24, 1221/1.7=18, 4106=17...(10) HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 6.6-14.0 HG2 GLU 85 - HE22 GLN 105 far 0 99 0 - 6.7-18.9 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 6.8-11.5 HG2 GLU 67 - HE22 GLN 105 far 0 97 0 - 8.2-22.1 HG2 GLU 114 - HE22 GLN 105 far 0 99 0 - 8.4-15.3 HB2 PRO 58 - HE22 GLN 405 far 0 98 0 - 9.0-85.9 HG2 GLU 76 - HE22 GLN 105 far 0 100 0 - 9.7-27.4 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 2 out of 7 assignments used, quality = 0.71: HB2 GLN 101 + HE22 GLN 105 OK 47 99 68 70 1.9-8.4 5.9/497=27, 3.0/4100=21, 3.0/1228=20, 1222/1.7=12...(8) HG3 GLN 101 + HE22 GLN 105 OK 45 97 65 71 1.9-7.9 4100=31, 1.8/1228=25, 6.9/497=21, ~1221=15...(7) HB3 PRO 58 - HE22 GLN 105 far 0 97 0 - 6.9-14.6 QB PRO 75 - HE22 GLN 105 far 0 71 0 - 8.0-22.4 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.0-13.7 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 9.0-12.7 HB3 PRO 58 - HE22 GLN 405 far 0 97 0 - 9.6-85.9 Violated in 10 structures by 0.38 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 12 assignments used, quality = 0.89: QD1 LEU 93 + HE22 GLN 105 OK 89 89 100 100 1.7-4.5 1224/1.7=86, 2.1/1231=68, 3273/2.3=61, ~1342=55...(13) HB3 LEU 96 - HE22 GLN 105 poor 16 100 30 54 4.3-10.3 ~3503=12, 390/521=12, 3316/1229=10, ~3505=9...(10) QD1 LEU 118 - HE22 GLN 105 far 5 93 5 - 5.1-11.3 QD2 LEU 118 - HE22 GLN 105 far 2 100 3 - 6.2-11.8 QD2 LEU 86 - HE22 GLN 105 far 0 63 0 - 6.3-14.0 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 6.3-10.7 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 6.4-12.3 QD2 LEU 118 - HE22 GLN 405 far 0 100 0 - 6.7-51.1 QD1 LEU 118 - HE22 GLN 405 far 0 93 0 - 7.2-51.9 QG2 ILE 100 - HE22 GLN 405 far 0 87 0 - 8.7-51.3 QG1 VAL 77 - HE22 GLN 105 far 0 92 0 - 8.7-24.2 QG1 VAL 77 - HE22 GLN 405 far 0 92 0 - 9.6-54.2 Violated in 0 structures by 0.00 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 1.8-5.3 1342/1.7=78, 2.1/1230=70, ~1224=68, ~3297=56...(15) QD1 LEU 89 - HE22 GLN 105 lone 0 93 40 1 3.9-11.3 QD1 LEU 45 - HE22 GLN 105 far 0 87 0 - 8.4-23.5 QD1 LEU 89 - HE22 GLN 405 far 0 93 0 - 8.9-58.0 Violated in 2 structures by 0.02 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.98: QG GLN 107 + H GLN 107 OK 98 99 100 99 1.9-4.1 2.1/1233=76, 4.4=54, 4.5/491=36, 3588/528=25...(17) QG GLN 82 - H GLN 107 far 0 95 0 - 6.7-19.9 HG2 GLU 81 - H GLN 107 far 0 92 0 - 6.7-23.1 QG GLN 107 - H GLN 407 far 0 99 0 - 8.5-70.0 Violated in 10 structures by 0.15 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 7 assignments used, quality = 0.73: QB GLN 107 + H GLN 107 OK 73 73 100 99 2.0-3.3 3.3=94, 2.1/1232=56, 4.0/491=33, 3616/529=15...(12) QB GLN 107 - H GLN 407 far 0 73 0 - 7.4-70.9 QG GLU 125 - H GLN 107 far 0 85 0 - 8.7-18.1 HB2 PRO 126 - H GLN 107 far 0 97 0 - 9.0-23.4 HB VAL 88 - H GLN 107 far 0 100 0 - 9.2-16.2 QG GLU 125 - H GLN 407 far 0 85 0 - 9.4-59.5 HB2 LEU 87 - H GLN 107 far 0 100 0 - 9.4-20.6 Violated in 1 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 14 assignments used, quality = 0.00: HG LEU 93 + H GLN 107 far 14 81 18 - 3.5-11.0 HB VAL 104 + H GLN 107 far 5 97 5 - 3.8-6.4 HB2 PRO 109 + H GLN 107 far 2 92 3 - 4.6-8.1 QG PRO 75 + H GLN 107 far 0 97 0 - 5.6-24.0 HB2 ARG 103 + H GLN 107 far 0 83 0 - 5.8-8.8 QB GLN 82 + H GLN 107 far 0 76 0 - 6.5-18.5 QG PRO 75 + H GLN 407 far 0 97 0 - 6.6-59.5 HB2 PRO 109 + H GLN 407 far 0 92 0 - 6.8-91.4 HB3 GLN 101 + H GLN 107 far 0 71 0 - 7.5-11.2 HB VAL 104 + H GLN 407 far 0 97 0 - 8.6-90.7 QB ARG 123 + H GLN 107 far 0 100 0 - 8.7-15.3 HG LEU 93 + H GLN 407 far 0 81 0 - 8.7-85.9 QB GLU 76 + H GLN 107 far 0 92 0 - 8.7-26.8 HB3 PRO 126 + H GLN 107 far 0 99 0 - 8.9-24.5 Violated in 20 structures by 1.68 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 2 out of 19 assignments used, quality = 0.74: QQG VAL 104 + H GLN 107 OK 66 68 100 96 3.3-4.5 2.3/528=63, 3.5/509=37, 5.6/490=29, 3600/6.2=25...(13) QD2 LEU 118 + H GLN 107 OK 24 89 28 98 3.7-7.3 3933/3.3=55, 3934/1232=49, 3938/528=39, ~3935=35...(13) QD1 LEU 122 - H GLN 107 far 8 60 13 - 4.5-11.4 QD2 LEU 118 - H GLN 407 far 2 89 3 - 3.0-58.6 QD1 LEU 122 - H GLN 407 far 0 60 0 - 5.5-57.2 QD1 ILE 100 - H GLN 107 far 0 87 0 - 5.7-9.8 QG1 VAL 77 - H GLN 107 far 0 100 0 - 6.2-25.9 QD2 LEU 86 - H GLN 107 far 0 99 0 - 6.6-16.8 QG2 VAL 77 - H GLN 107 far 0 96 0 - 6.7-23.6 QQG VAL 104 - H GLN 407 far 0 68 0 - 6.8-41.4 QG2 ILE 100 - H GLN 107 far 0 100 0 - 7.1-10.6 QG2 ILE 100 - H GLN 407 far 0 100 0 - 7.1-57.5 QG1 VAL 88 - H GLN 107 far 0 98 0 - 7.4-12.9 HB3 LEU 96 - H GLN 107 far 0 78 0 - 8.1-13.4 QG1 VAL 77 - H GLN 407 far 0 100 0 - 8.1-50.4 QD2 LEU 86 - H GLN 407 far 0 99 0 - 8.4-47.6 QG2 VAL 77 - H GLN 407 far 0 96 0 - 8.6-48.0 QD1 ILE 100 - H GLN 407 far 0 87 0 - 8.9-59.3 Violated in 8 structures by 0.06 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.1-3.5 2.3=100 QG GLN 107 - HE21 GLN 407 far 0 99 0 - 6.9-68.8 QG GLN 82 - HE21 GLN 107 far 0 95 0 - 7.6-21.7 HG2 GLU 81 - HE21 GLN 107 far 0 92 0 - 9.2-26.4 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 6 assignments used, quality = 0.00: HB2 PRO 126 + HE21 GLN 107 far 0 87 0 - 5.6-20.5 QG GLU 125 + HE21 GLN 107 far 0 68 0 - 6.2-15.6 QG GLU 99 + HE21 GLN 407 far 0 99 0 - 7.4-70.4 HB VAL 88 + HE21 GLN 107 far 0 99 0 - 8.3-19.1 QG GLU 99 + HE21 GLN 107 far 0 99 0 - 8.6-15.5 HB2 PRO 126 + HE21 GLN 407 far 0 87 0 - 9.6-78.0 Violated in 20 structures by 5.60 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 2 out of 14 assignments used, quality = 0.74: HB VAL 104 + HE21 GLN 107 OK 55 97 58 97 3.0-9.7 3.0/489=59, 1243/1.7=44, ~488=39, 1.9/1240=38...(12) HB2 ARG 103 + HE21 GLN 107 OK 42 83 70 72 3.6-10.9 3.0/507=39, 6.2/489=26, 1243/1.7=25, 5.2/1240=17 HB2 PRO 109 - HE21 GLN 107 far 11 92 13 - 1.7-10.5 HG LEU 93 - HE21 GLN 107 far 4 81 5 - 4.4-12.7 HB3 PRO 126 - HE21 GLN 107 far 2 99 3 - 4.9-20.9 HB2 PRO 109 - HE21 GLN 407 far 0 92 0 - 6.0-86.5 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 6.1-13.3 HB VAL 104 - HE21 GLN 407 far 0 97 0 - 6.4-87.8 QG PRO 75 - HE21 GLN 107 far 0 97 0 - 7.3-25.0 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 7.4-13.3 HB2 ARG 103 - HE21 GLN 407 far 0 83 0 - 7.4-91.1 QB GLN 82 - HE21 GLN 107 far 0 76 0 - 8.1-20.2 QB GLU 76 - HE21 GLN 107 far 0 92 0 - 9.1-28.1 QG PRO 75 - HE21 GLN 407 far 0 97 0 - 9.4-55.0 Violated in 15 structures by 0.70 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.70: HB3 LEU 118 + HE21 GLN 107 OK 70 97 73 99 2.2-8.1 3586/489=53, ~3936=52, ~3934=51, 3.1/1240=38...(11) QB ALA 102 - HE21 GLN 107 far 5 97 5 - 5.9-9.0 HB3 LEU 118 - HE21 GLN 407 far 0 97 0 - 6.5-89.1 QB ALA 102 - HE21 GLN 407 far 0 97 0 - 6.5-58.3 Violated in 12 structures by 0.80 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 2 out of 16 assignments used, quality = 0.75: QD2 LEU 118 + HE21 GLN 107 OK 50 89 58 99 2.5-7.2 3934/2.3=60, 3933/3.8=44, ~3936=40, 3.1/1239=37...(17) QQG VAL 104 + HE21 GLN 107 OK 50 68 75 98 1.7-6.4 2.3/489=53, ~488=37, 1.9/1238=34, ~3588=30...(17) QD1 LEU 122 - HE21 GLN 107 lone 7 60 60 19 2.9-9.0 3559/507=7, 452/489=6, 3543/1238=4, 456/1238=3 QD1 ILE 100 - HE21 GLN 107 poor 4 87 25 20 4.1-11.4 2731/489=10, 456/1238=5, 3487/1.7=4, 3543/1238=3 QG2 ILE 100 - HE21 GLN 407 far 2 100 3 - 4.0-59.6 QD1 ILE 100 - HE21 GLN 407 far 2 87 3 - 5.0-58.6 QD2 LEU 118 - HE21 GLN 407 far 0 89 0 - 5.9-56.5 QQG VAL 104 - HE21 GLN 407 far 0 68 0 - 5.9-38.0 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 6.4-12.5 QG1 VAL 88 - HE21 GLN 107 far 0 98 0 - 7.0-15.7 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 7.4-13.8 QG2 VAL 77 - HE21 GLN 107 far 0 96 0 - 7.5-24.2 QG1 VAL 77 - HE21 GLN 107 far 0 100 0 - 7.9-26.5 QD1 LEU 122 - HE21 GLN 407 far 0 60 0 - 8.1-58.5 HB3 LEU 96 - HE21 GLN 407 far 0 78 0 - 8.5-85.7 QD2 LEU 86 - HE21 GLN 107 far 0 99 0 - 8.8-17.8 Violated in 12 structures by 0.51 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 6 assignments used, quality = 0.00: HB2 PRO 126 + HE22 GLN 107 far 0 87 0 - 5.9-21.6 QG GLU 125 + HE22 GLN 107 far 0 68 0 - 6.9-16.5 HB VAL 88 + HE22 GLN 107 far 0 99 0 - 8.2-19.7 QG GLU 99 + HE22 GLN 107 far 0 99 0 - 8.8-14.8 QG GLU 99 + HE22 GLN 407 far 0 99 0 - 8.9-69.2 HB2 PRO 126 + HE22 GLN 407 far 0 87 0 - 9.3-76.6 Violated in 20 structures by 5.02 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.1-3.4 2.3=100 QG GLN 107 - HE22 GLN 407 far 0 92 0 - 5.9-70.0 QG GLN 82 - HE22 GLN 107 far 0 99 0 - 6.2-21.0 QB GLU 90 - HE22 GLN 107 far 0 87 0 - 7.1-16.4 HG2 GLU 113 - HE22 GLN 107 far 0 96 0 - 9.1-16.1 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 15 assignments used, quality = 0.93: HB VAL 104 + HE22 GLN 107 OK 87 97 90 99 2.5-8.7 3.0/488=66, 1238/1.7=49, ~489=47, 4.4/512=44...(13) HB2 ARG 103 + HE22 GLN 107 OK 49 83 75 79 3.1-10.2 1238/1.7=38, ~507=33, 6.2/488=32, 7.6/512=20 HB2 PRO 109 - HE22 GLN 107 far 16 92 18 - 3.4-9.6 HG LEU 93 - HE22 GLN 107 far 8 81 10 - 3.5-11.8 HB3 PRO 126 - HE22 GLN 107 far 2 99 3 - 5.8-21.3 HB2 PRO 109 - HE22 GLN 407 far 2 92 3 - 4.5-87.8 HB3 GLN 101 - HE22 GLN 107 far 2 71 3 - 5.7-12.8 QB GLN 82 - HE22 GLN 107 far 0 76 0 - 6.7-21.2 HB VAL 104 - HE22 GLN 407 far 0 97 0 - 6.8-88.2 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 7.0-13.7 QG PRO 75 - HE22 GLN 107 far 0 97 0 - 7.3-25.4 HB2 ARG 103 - HE22 GLN 407 far 0 83 0 - 7.8-89.8 QB GLU 76 - HE22 GLN 107 far 0 92 0 - 9.3-29.4 QG PRO 75 - HE22 GLN 407 far 0 97 0 - 9.4-56.1 HG LEU 93 - HE22 GLN 407 far 0 81 0 - 9.9-83.4 Violated in 3 structures by 0.20 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 2 out of 15 assignments used, quality = 0.79: QD1 LEU 118 + HE22 GLN 107 OK 55 63 90 97 1.7-6.1 3936/2.3=44, ~3934=42, 2.1/3914=34, 3935/3.8=33...(14) QD2 LEU 118 + HE22 GLN 107 OK 53 97 55 99 2.0-7.0 3934/2.3=67, 3933/3.8=50, ~3936=42, 3914=37...(14) QD1 ILE 100 - HE22 GLN 107 poor 18 73 25 - 4.5-11.3 QD2 LEU 118 - HE22 GLN 407 far 5 97 5 - 4.5-57.6 QD1 LEU 118 - HE22 GLN 407 far 3 63 5 - 2.6-56.7 QG2 ILE 100 - HE22 GLN 407 far 2 100 3 - 5.0-58.5 QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 6.0-12.2 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 6.2-13.6 QD1 ILE 100 - HE22 GLN 407 far 0 73 0 - 6.3-58.9 QG1 VAL 77 - HE22 GLN 107 far 0 100 0 - 7.0-27.3 QG1 VAL 88 - HE22 GLN 107 far 0 100 0 - 7.5-15.8 QG2 VAL 77 - HE22 GLN 107 far 0 87 0 - 8.3-25.3 QD2 LEU 86 - HE22 GLN 107 far 0 93 0 - 8.4-18.4 HB3 LEU 96 - HE22 GLN 407 far 0 90 0 - 9.8-86.5 QD2 LEU 86 - HE22 GLN 407 far 0 93 0 - 9.8-44.4 Violated in 7 structures by 0.18 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 1.9-4.7 4.5=100 QG GLN 105 - H ARG 108 poor 18 71 25 - 4.8-9.3 QG GLN 82 - H ARG 108 far 6 83 8 - 3.2-18.9 HG2 GLU 81 - H ARG 108 far 2 99 3 - 3.6-20.4 QG GLN 105 - H ARG 408 far 2 71 3 - 4.5-67.8 QG GLN 107 - H ARG 408 far 0 95 0 - 7.6-70.4 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 5 assignments used, quality = 0.00: HB VAL 88 + H ARG 108 far 0 99 0 - 6.8-16.9 QG GLU 125 + H ARG 408 far 0 68 0 - 7.2-59.6 QG GLU 125 + H ARG 108 far 0 68 0 - 7.3-19.7 HB2 PRO 126 + H ARG 108 far 0 87 0 - 8.7-26.7 HB2 LEU 87 + H ARG 108 far 0 100 0 - 9.8-20.8 Violated in 20 structures by 6.96 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 2 out of 12 assignments used, quality = 0.89: HG2 PRO 109 + H ARG 108 OK 81 83 100 98 3.5-5.6 2.3/501=91, 6.7=38, 1.8/1249=35, 473/5.9=20...(10) QB GLU 114 + H ARG 108 OK 40 96 50 84 3.9-7.8 3856/5.9=40, 3857/487=20, 3672/4.8=18, 3676/3706=16...(11) QB GLU 85 - H ARG 108 poor 20 100 20 - 2.5-14.4 HB2 LEU 118 - H ARG 108 far 12 100 13 - 4.6-11.2 HB2 LEU 118 - H ARG 408 far 0 100 0 - 6.5-88.8 QG GLU 90 - H ARG 108 far 0 93 0 - 6.7-17.1 HG2 PRO 109 - H ARG 408 far 0 83 0 - 7.1-91.7 HB2 PRO 112 - H ARG 108 far 0 63 0 - 7.2-14.7 HG3 MET 83 - H ARG 108 far 0 73 0 - 7.4-23.8 QB GLU 114 - H ARG 408 far 0 96 0 - 8.5-70.3 QB GLU 85 - H ARG 408 far 0 100 0 - 8.8-64.2 QB GLU 67 - H ARG 108 far 0 100 0 - 9.7-22.1 Violated in 2 structures by 0.04 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 15 assignments used, quality = 0.00: HB2 ARG 74 + H ARG 108 far 5 100 5 - 4.5-26.8 HG LEU 118 + H ARG 108 far 5 93 5 - 4.3-11.1 HG LEU 118 + H ARG 408 far 2 93 3 - 4.4-91.6 HB3 GLU 81 + H ARG 108 far 2 85 3 - 5.3-20.2 HB2 LEU 93 + H ARG 108 far 0 97 0 - 5.6-15.7 HB3 GLU 113 + H ARG 108 far 0 100 0 - 5.7-13.4 HB3 PRO 112 + H ARG 108 far 0 96 0 - 6.0-14.7 HB2 ARG 74 + H ARG 408 far 0 100 0 - 6.8-74.1 HB3 ARG 103 + H ARG 108 far 0 100 0 - 6.9-11.5 HG LEU 122 + H ARG 108 far 0 93 0 - 7.9-15.2 HB2 LEU 93 + H ARG 408 far 0 97 0 - 8.5-84.2 HB3 ARG 103 + H ARG 408 far 0 100 0 - 8.6-88.3 HG LEU 122 + H ARG 408 far 0 93 0 - 9.1-87.6 HB3 GLU 125 + H ARG 108 far 0 92 0 - 9.6-22.1 QB ALA 61 + H ARG 108 far 0 65 0 - 9.9-17.7 Violated in 20 structures by 2.10 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 2 out of 13 assignments used, quality = 0.98: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.2-3.9 3.9=100 HG3 PRO 109 + H ARG 108 OK 55 63 95 92 3.5-5.8 2.3/501=72, 1.8/1247=37, 6.7=22, 1276/2.9=12...(10) HB2 LEU 86 - H ARG 108 far 5 96 5 - 4.9-19.8 HB3 ARG 74 - H ARG 108 far 4 81 5 - 3.8-26.8 HB2 ARG 108 - H ARG 408 far 0 95 0 - 6.1-94.3 HG LEU 86 - H ARG 108 far 0 60 0 - 6.3-19.7 HB3 ARG 74 - H ARG 408 far 0 81 0 - 6.4-75.3 HG2 ARG 78 - H ARG 108 far 0 99 0 - 6.5-24.1 HG3 PRO 109 - H ARG 408 far 0 63 0 - 6.8-91.4 QB LEU 84 - H ARG 108 far 0 81 0 - 7.0-16.9 QE MET 83 - H ARG 108 far 0 100 0 - 7.1-21.0 HG LEU 86 - H ARG 408 far 0 60 0 - 8.3-76.7 QB ARG 48 - H ARG 408 far 0 99 0 - 9.2-58.3 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 8 assignments used, quality = 0.00: QG ARG 74 + H ARG 108 far 7 100 8 - 3.8-23.9 QG ARG 74 + H ARG 408 far 0 100 0 - 7.1-56.1 HB3 LEU 122 + H ARG 408 far 0 90 0 - 7.6-85.8 QG ARG 66 + H ARG 108 far 0 99 0 - 8.1-18.6 HB3 LEU 122 + H ARG 108 far 0 90 0 - 8.6-16.7 HG12 ILE 100 + H ARG 108 far 0 99 0 - 9.1-15.6 QB ALA 95 + H ARG 108 far 0 65 0 - 9.6-15.5 Violated in 20 structures by 4.82 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 2 out of 17 assignments used, quality = 0.93: QD2 LEU 118 + H ARG 108 OK 77 100 78 99 2.7-7.7 3933/4.0=73, 3934/4.5=63, 3939/501=63, 3670/4.8=27...(14) QD1 LEU 118 + H ARG 108 OK 72 81 90 99 1.8-7.9 3935/4.0=61, 3940/501=58, 3936/4.5=51, 3924/5.9=34...(15) QG1 VAL 77 - H ARG 108 far 17 99 18 - 2.7-23.3 QD1 LEU 93 - H ARG 108 poor 14 73 35 55 2.8-12.0 3275/4.8=40, 3279/500=21, 1257/7.8=2, 1265/487=1 QG2 VAL 77 - H ARG 108 far 11 71 15 - 3.9-21.1 QD1 LEU 118 - H ARG 408 far 4 81 5 - 2.8-59.7 QD2 LEU 86 - H ARG 108 far 4 81 5 - 6.0-15.8 QD2 LEU 118 - H ARG 408 far 2 100 3 - 3.3-58.9 QG1 VAL 88 - H ARG 108 far 2 100 3 - 5.4-14.5 QG1 VAL 77 - H ARG 408 far 2 99 3 - 5.7-49.3 QD1 LEU 93 - H ARG 408 far 2 73 3 - 4.8-55.0 QG2 VAL 77 - H ARG 408 far 2 71 3 - 6.1-46.8 QD2 LEU 86 - H ARG 408 far 0 81 0 - 6.6-48.6 QG2 ILE 100 - H ARG 408 far 0 97 0 - 7.9-57.7 HB3 LEU 96 - H ARG 108 far 0 98 0 - 8.3-16.5 QG2 ILE 100 - H ARG 108 far 0 97 0 - 9.4-13.5 Violated in 3 structures by 0.15 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 1 out of 10 assignments used, quality = 0.90: HG2 GLU 114 + H GLY 110 OK 90 95 95 100 2.4-6.7 1.8/1253=90, 3867/560=67, 3868/538=59, 2.5/1254=58...(12) QG GLN 105 - H GLY 110 far 11 76 15 - 4.1-12.1 HG2 GLU 76 - H GLY 110 far 7 97 8 - 5.4-23.6 HG2 GLU 85 - H GLY 110 far 7 95 8 - 3.4-14.0 HG2 GLN 101 - H GLY 110 far 2 100 3 - 6.4-17.1 HG2 GLU 76 - H GLY 410 far 2 97 3 - 3.9-78.4 HG2 GLU 114 - H GLY 410 far 2 95 3 - 5.7-90.2 HG2 GLU 85 - H GLY 410 far 2 95 3 - 6.3-83.8 HB2 PRO 58 - H GLY 110 far 2 90 3 - 5.9-12.6 QG GLN 105 - H GLY 410 far 0 76 0 - 7.9-69.1 Violated in 4 structures by 0.17 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 1 out of 14 assignments used, quality = 0.54: HG3 GLU 114 + H GLY 110 OK 54 60 90 99 2.8-6.1 1.8/1252=67, 2.5/1254=53, 4.9/539=39, 4.9/540=38...(12) HG3 GLU 113 - H GLY 110 far 13 89 15 - 4.3-11.7 HB2 LEU 89 - H GLY 110 far 9 71 13 - 3.7-10.8 HG3 GLU 81 - H GLY 110 far 8 81 10 - 3.9-15.6 HG3 GLU 85 - H GLY 110 far 7 87 8 - 4.4-13.9 HG3 GLU 85 - H GLY 410 far 2 87 3 - 5.1-85.3 HB VAL 119 - H GLY 110 far 2 60 3 - 6.0-13.6 HG3 GLU 114 - H GLY 410 far 0 60 0 - 6.1-91.0 HG2 PRO 58 - H GLY 110 far 0 83 0 - 7.4-13.6 HB2 LEU 89 - H GLY 410 far 0 71 0 - 7.7-86.9 HB2 MET 83 - H GLY 110 far 0 81 0 - 8.2-15.7 HG3 GLU 113 - H GLY 410 far 0 89 0 - 8.7-89.1 HB2 MET 83 - H GLY 410 far 0 81 0 - 9.0-82.2 HG3 GLU 81 - H GLY 410 far 0 81 0 - 9.6-87.1 Violated in 11 structures by 0.53 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 19 assignments used, quality = 0.94: QB GLU 114 + H GLY 110 OK 87 100 88 99 1.7-5.6 3857/538=48, 2.5/1253=47, 3856/560=47, 2.5/1252=39...(18) HG2 PRO 109 + H GLY 110 OK 54 99 60 90 1.7-5.8 3.8/560=54, 5.0=41, 1.8/1256=24, 1260/538=14...(12) QB PRO 75 - H GLY 110 far 13 76 18 - 2.7-17.4 QB GLU 85 - H GLY 110 far 12 97 13 - 2.7-10.6 HB2 LEU 118 - H GLY 110 far 5 98 5 - 4.0-10.4 QB GLU 114 - H GLY 410 far 2 100 3 - 4.3-67.9 QB GLU 85 - H GLY 410 far 2 97 3 - 3.6-65.7 QB GLN 105 - H GLY 110 far 2 89 3 - 5.2-12.1 QB PRO 75 - H GLY 410 far 2 76 3 - 5.2-63.4 QG GLU 90 - H GLY 110 far 2 63 3 - 3.2-14.1 HB2 PRO 112 - H GLY 110 far 0 93 0 - 6.7-10.0 HB2 LEU 118 - H GLY 410 far 0 98 0 - 7.0-84.3 HB2 PRO 112 - H GLY 410 far 0 93 0 - 7.4-86.4 QB GLN 105 - H GLY 410 far 0 89 0 - 7.4-69.5 HG2 PRO 109 - H GLY 410 far 0 99 0 - 7.9-87.1 HG3 PRO 97 - H GLY 110 far 0 96 0 - 9.5-18.2 QB GLN 59 - H GLY 110 far 0 100 0 - 9.6-13.9 QB GLU 67 - H GLY 110 far 0 97 0 - 9.7-17.9 QG GLU 90 - H GLY 410 far 0 63 0 - 10.0-62.7 Violated in 6 structures by 0.04 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 15 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 1.4-4.3 4.0=100 HG LEU 118 - H GLY 110 poor 18 81 23 - 3.9-8.7 HB3 GLU 81 - H GLY 110 far 5 68 8 - 1.9-18.4 HB3 GLU 113 - H GLY 110 far 0 100 0 - 5.7-10.6 HB2 LEU 93 - H GLY 110 far 0 89 0 - 5.7-14.6 HB3 PRO 112 - H GLY 410 far 0 100 0 - 5.8-86.0 HB3 PRO 112 - H GLY 110 far 0 100 0 - 6.3-9.6 HB2 ARG 74 - H GLY 110 far 0 99 0 - 6.4-23.2 QB ALA 61 - H GLY 110 far 0 83 0 - 6.7-14.3 HB3 PRO 109 - H GLY 410 far 0 65 0 - 7.2-88.1 HG LEU 118 - H GLY 410 far 0 81 0 - 7.5-87.0 HG LEU 122 - H GLY 110 far 0 81 0 - 8.1-15.7 HB3 ARG 103 - H GLY 110 far 0 100 0 - 8.5-15.7 HB3 ARG 103 - H GLY 410 far 0 100 0 - 9.1-83.6 HB2 LEU 93 - H GLY 410 far 0 89 0 - 9.7-85.8 Violated in 6 structures by 0.05 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 2 out of 19 assignments used, quality = 0.95: HG3 PRO 109 + H GLY 110 OK 80 81 100 100 1.7-5.7 5.0=86, 3.8/560=81, 1.8/1254=37, 1262/538=37...(13) HB2 ARG 108 + H GLY 110 OK 77 99 85 91 3.5-7.2 6.0/560=45, 7.3=29, 3669/5.6=25, 3668/5.6=23...(11) QD LYS 80 - H GLY 110 far 11 63 18 - 3.0-17.9 HB2 LEU 86 - H GLY 110 far 10 100 10 - 4.5-16.3 QB LEU 84 - H GLY 110 far 7 93 8 - 5.2-12.9 HG2 ARG 78 - H GLY 110 far 5 100 5 - 3.6-21.5 QE MET 83 - H GLY 110 far 5 100 5 - 5.1-16.1 HG3 PRO 109 - H GLY 410 far 2 81 3 - 6.1-88.6 HG2 ARG 70 - H GLY 110 far 2 71 3 - 6.1-22.6 HB3 ARG 74 - H GLY 110 far 2 63 3 - 4.9-22.9 HB2 LEU 86 - H GLY 410 far 0 100 0 - 6.3-80.8 HB2 ARG 108 - H GLY 410 far 0 99 0 - 7.9-90.3 QB LEU 84 - H GLY 410 far 0 93 0 - 8.1-62.7 HB2 LEU 62 - H GLY 110 far 0 89 0 - 8.6-13.1 HG2 ARG 78 - H GLY 410 far 0 100 0 - 9.3-78.5 HG3 ARG 123 - H GLY 110 far 0 89 0 - 9.6-16.9 HB3 ARG 74 - H GLY 410 far 0 63 0 - 9.6-77.4 Violated in 1 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 2 out of 19 assignments used, quality = 0.95: QD2 LEU 118 + H GLY 110 OK 80 100 80 100 2.6-8.3 3689/4.0=53, 3939/5.6=53, 3685/4.0=48, 3879/1252=41...(14) QD1 LEU 118 + H GLY 110 OK 76 81 95 99 1.6-8.2 3924/3693=65, 3940/5.6=47, 3689/4.0=37, 3685/4.0=34...(14) QG1 VAL 88 - H GLY 110 poor 20 100 20 - 4.8-10.3 QD1 LEU 93 - H GLY 110 poor 20 73 35 77 3.3-10.6 3275/5.6=40, 2.1/1258=23, 3033/3043=20, ~3715=17...(8) QG2 VAL 77 - H GLY 110 poor 18 71 25 - 4.3-18.9 QD2 LEU 86 - H GLY 110 far 8 81 10 - 4.5-13.5 QG1 VAL 77 - H GLY 110 poor 7 99 33 21 2.2-21.3 8201/8.8=14, 3629/7.5=8 HB3 LEU 96 - H GLY 110 far 5 98 5 - 5.3-16.2 QD2 LEU 118 - H GLY 410 far 2 100 3 - 4.5-55.2 ?HB3 LEU 73 - H GLY 110 far 2 100 3 - 6.8-19.0 QG1 VAL 77 - H GLY 410 far 2 99 3 - 4.2-49.1 QD2 LEU 86 - H GLY 410 far 2 81 3 - 2.5-50.1 QD1 LEU 93 - H GLY 410 far 2 73 3 - 5.6-56.3 QG2 VAL 77 - H GLY 410 far 2 71 3 - 6.0-47.8 QD1 LEU 118 - H GLY 410 far 0 81 0 - 6.8-55.9 QG2 ILE 100 - H GLY 110 far 0 97 0 - 7.4-15.3 QG1 VAL 88 - H GLY 410 far 0 100 0 - 8.6-53.9 QG2 ILE 100 - H GLY 410 far 0 97 0 - 8.8-53.9 Violated in 5 structures by 0.07 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 2 out of 7 assignments used, quality = 0.86: QD1 LEU 89 + H GLY 110 OK 80 99 85 95 2.0-7.8 3194/538=60, 3713/2.9=50, 3715/2.9=47, 3193/6.4=36...(6) QD2 LEU 93 + H GLY 110 OK 29 97 35 85 2.8-9.6 3276/5.6=43, 3266/5.0=21, 3715/2.9=21, 3713/2.9=19...(11) QD1 LEU 89 - H GLY 410 far 7 99 8 - 4.2-56.4 QD2 LEU 93 - H GLY 410 far 0 97 0 - 7.0-56.9 HG LEU 73 - H GLY 110 far 0 89 0 - 8.0-18.1 Violated in 12 structures by 0.64 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 13 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 2.0-5.0 2.5/3857=79, 3868=76, 1.8/3863=69, 504/555=58...(12) HG2 GLU 85 - H SER 111 far 10 100 10 - 3.4-12.3 HG2 GLU 81 - H SER 111 far 7 68 10 - 2.3-14.7 QG GLN 105 - H SER 111 far 5 98 5 - 4.5-11.9 HG2 GLU 114 - H SER 411 far 2 100 3 - 4.3-89.3 HG2 GLU 76 - H SER 111 far 2 100 3 - 4.5-21.7 HB2 PRO 58 - H SER 111 far 0 100 0 - 6.1-11.7 HG2 GLU 76 - H SER 411 far 0 100 0 - 7.0-78.5 HG2 GLU 85 - H SER 411 far 0 100 0 - 7.0-84.1 HG2 GLN 101 - H SER 111 far 0 89 0 - 8.0-16.5 HG2 GLU 67 - H SER 111 far 0 89 0 - 8.8-18.6 HB2 PRO 58 - H SER 411 far 0 100 0 - 9.7-89.5 QG GLN 105 - H SER 411 far 0 98 0 - 9.7-69.6 Violated in 6 structures by 0.10 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 18 assignments used, quality = 0.96: QB GLU 114 + H SER 111 OK 94 100 95 99 2.2-5.0 3857=66, 2.5/555=37, 2.5/1259=36, 3.4/563=33...(19) HG2 PRO 109 + H SER 111 OK 33 99 38 88 2.4-6.7 2.3/1261=43, 3.8/553=29, 1.8/1262=20, 5.0/538=19...(15) QB GLU 85 - H SER 111 far 10 97 10 - 2.5-9.4 QB PRO 75 - H SER 111 far 9 76 13 - 3.3-16.2 QB GLU 114 - H SER 411 far 2 100 3 - 3.8-67.0 QG GLU 90 - H SER 111 far 2 63 3 - 2.8-12.5 QB GLU 85 - H SER 411 far 0 97 0 - 5.0-66.0 QB GLN 105 - H SER 111 far 0 89 0 - 5.1-11.7 HB2 PRO 112 - H SER 111 far 0 93 0 - 5.1-7.4 HB2 LEU 118 - H SER 111 far 0 98 0 - 6.0-9.4 QB GLN 59 - H SER 111 far 0 100 0 - 6.6-13.1 HB2 PRO 112 - H SER 411 far 0 93 0 - 6.7-86.7 HB2 LEU 118 - H SER 411 far 0 98 0 - 7.3-83.2 HG2 PRO 109 - H SER 411 far 0 99 0 - 7.3-86.0 QB PRO 75 - H SER 411 far 0 76 0 - 7.3-63.5 QB GLU 67 - H SER 111 far 0 97 0 - 7.7-16.4 QB GLN 105 - H SER 411 far 0 89 0 - 9.2-68.5 QG GLU 90 - H SER 411 far 0 63 0 - 9.7-63.1 Violated in 12 structures by 0.25 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 8 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-4.4 2.3/553=67, 3700=47, 4.0/538=45, 1283/566=44...(19) HB2 LYS 80 - H SER 111 far 7 95 8 - 3.7-16.8 HB3 PRO 112 - H SER 111 far 6 78 8 - 4.7-7.1 HB3 PRO 112 - H SER 411 far 0 78 0 - 5.6-86.0 QB ARG 66 - H SER 111 far 0 71 0 - 5.9-12.1 HB3 PRO 109 - H SER 411 far 0 100 0 - 6.1-87.1 HG LEU 96 - H SER 111 far 0 96 0 - 7.1-13.5 QB ALA 61 - H SER 111 far 0 99 0 - 7.6-13.4 Violated in 9 structures by 0.10 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 2 out of 16 assignments used, quality = 0.87: HG3 PRO 109 + H SER 111 OK 78 81 98 100 2.8-5.4 2.3/1261=84, 3.8/553=62, 2.3/3702=46, 5.0/538=45...(17) HB2 ARG 108 + H SER 111 OK 38 99 43 89 4.3-8.3 6.0/553=35, 6.6/1261=29, 3.0/554=24, 1256/538=24...(12) HB2 LEU 86 - H SER 111 far 10 100 10 - 3.8-14.6 QB LEU 84 - H SER 111 poor 9 93 25 41 5.0-10.9 8247/3194=33, 322/3199=5, 2998/1265=4 QD LYS 80 - H SER 111 far 8 63 13 - 2.9-15.9 QE MET 83 - H SER 111 far 2 100 3 - 5.4-14.6 HB2 ARG 108 - H SER 411 far 2 99 3 - 5.8-89.3 HG3 PRO 109 - H SER 411 far 2 81 3 - 5.6-87.6 HB3 ARG 74 - H SER 111 far 2 63 3 - 5.8-21.1 HG2 ARG 78 - H SER 111 far 0 100 0 - 6.2-20.3 HB2 LEU 86 - H SER 411 far 0 100 0 - 6.3-81.1 HG2 ARG 70 - H SER 111 far 0 71 0 - 7.0-19.6 HB2 LEU 62 - H SER 111 far 0 89 0 - 7.0-11.5 HG3 ARG 103 - H SER 111 far 0 68 0 - 8.3-17.1 QB LEU 84 - H SER 411 far 0 93 0 - 9.4-62.9 Violated in 7 structures by 0.16 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 6 assignments used, quality = 0.88: QB ALA 115 + H SER 111 OK 88 90 98 100 1.6-4.5 1284/566=74, 3686/1261=58, 5.0/3857=48, 4.9/555=45...(24) QB ALA 115 - H SER 411 far 2 90 3 - 3.1-58.1 ?HB3 LEU 73 - H SER 111 far 2 74 3 - 5.4-17.2 HG LEU 62 - H SER 111 far 0 63 0 - 6.1-10.1 HG LEU 62 - H SER 411 far 0 63 0 - 8.1-89.1 QB ALA 102 - H SER 111 far 0 71 0 - 8.8-15.1 Violated in 1 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.70: QD1 LEU 89 + H SER 111 OK 70 81 90 96 1.7-5.4 3194=52, 2.1/3199=48, 3193/3.0=42, 3713/3.5=26...(9) QD2 LEU 93 - H SER 111 poor 19 100 30 63 3.7-8.0 3737/3.0=14, 3715/3.5=11, 3753/4.8=11, 3713/3.5=10...(12) QD1 LEU 89 - H SER 411 far 6 81 8 - 4.5-56.7 HG LEU 73 - H SER 111 far 0 100 0 - 5.8-16.6 QD2 LEU 93 - H SER 411 far 0 100 0 - 7.6-57.3 Violated in 14 structures by 0.91 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 3 out of 15 assignments used, quality = 0.98: QD1 LEU 118 + H SER 111 OK 84 93 93 97 3.5-6.8 3924/553=52, 3922/566=31, 3685/1261=27, 3880/3857=26...(17) QD2 LEU 118 + H SER 111 OK 81 100 83 99 4.0-6.7 3879/1259=39, 3685/1261=38, 3880/3857=34, 3917/566=34...(17) QG1 VAL 88 + H SER 111 OK 48 97 53 94 4.1-8.8 3743/5.9=35, 6.5/3194=30, 3777/6.7=29, 6.5/3199=29...(11) QD1 LEU 93 - H SER 111 poor 17 89 43 44 3.6-9.4 2.1/1264=20, ~3737=13, 3275/3708=11, 1257/538=5...(7) QG1 VAL 77 - H SER 111 far 11 92 13 - 3.5-19.8 QD2 LEU 86 - H SER 111 far 8 63 13 - 4.3-12.2 QD2 LEU 118 - H SER 411 far 2 100 3 - 5.3-54.3 ?HB3 LEU 73 - H SER 111 far 2 100 3 - 5.4-17.2 QG1 VAL 77 - H SER 411 far 2 92 3 - 4.8-49.8 QD2 LEU 86 - H SER 411 far 2 63 3 - 2.4-50.3 HB3 LEU 96 - H SER 111 far 0 100 0 - 6.5-15.4 QD1 LEU 118 - H SER 411 far 0 93 0 - 6.7-55.0 QD1 LEU 93 - H SER 411 far 0 89 0 - 7.1-56.7 QG2 ILE 100 - H SER 111 far 0 87 0 - 7.4-14.7 QG1 VAL 88 - H SER 411 far 0 97 0 - 8.2-54.2 Violated in 3 structures by 0.02 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 1.4-3.7 1.8/1267=79, 3.0/1268=69, 3818=68, 3.0/3827=58...(23) HB3 CYS 69 - H GLU 113 far 5 63 8 - 4.0-13.1 HG2 GLN 59 - H GLU 113 far 4 78 5 - 4.9-13.7 QB GLU 90 - H GLU 413 far 2 98 3 - 5.3-63.7 QB GLU 90 - H GLU 113 far 0 98 0 - 5.7-11.2 HG2 GLN 59 - H GLU 413 far 0 78 0 - 6.6-87.5 HG3 GLN 64 - H GLU 113 far 0 100 0 - 9.8-15.2 Violated in 1 structures by 0.01 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 1.7-4.1 1.8/1266=68, 3820=67, 3.0/1268=63, 491/2.9=60...(22) HG3 GLU 81 - H GLU 113 far 7 99 8 - 3.6-14.3 HG3 GLU 81 - H GLU 413 far 0 99 0 - 8.0-88.8 HB2 MET 83 - H GLU 413 far 0 99 0 - 8.1-83.9 HB2 MET 83 - H GLU 113 far 0 99 0 - 8.4-13.9 HG3 GLU 67 - H GLU 113 far 0 65 0 - 9.0-16.8 HG3 GLU 113 - H GLU 413 far 0 100 0 - 9.4-91.0 Violated in 7 structures by 0.09 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 5 assignments used, quality = 0.65: HB2 GLU 113 + H GLU 113 OK 65 65 100 99 2.1-3.3 1.8/3827=53, 4.0=49, 3.0/1267=43, 3.0/1266=40...(22) HB2 GLU 113 - H GLU 413 far 0 65 0 - 8.3-90.7 QG PRO 126 - H GLU 413 far 0 73 0 - 9.4-50.3 HG3 GLN 101 - H GLU 113 far 0 98 0 - 9.8-16.0 HG LEU 68 - H GLU 113 far 0 100 0 - 10.0-16.1 Violated in 2 structures by 0.03 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.12 A): 2 out of 13 assignments used, quality = 1.00: HB3 PRO 112 + H GLU 113 OK 98 100 100 98 2.3-4.5 3.7=61, 3.0/549=39, 3791/1274=21, 3.0/547=20...(25) HB3 GLU 113 + H GLU 113 OK 95 96 100 99 3.3-3.9 1.8/1268=67, 3827=54, 3.0/1267=41, 3.0/1266=38...(21) HB3 PRO 109 - H GLU 113 far 6 83 8 - 2.6-7.7 HB2 LEU 93 - H GLU 413 far 0 73 0 - 5.5-87.8 HG LEU 118 - H GLU 113 far 0 63 0 - 7.0-8.9 HB3 PRO 112 - H GLU 413 far 0 100 0 - 7.2-87.9 QB ALA 61 - H GLU 113 far 0 95 0 - 7.3-11.0 HG LEU 118 - H GLU 413 far 0 63 0 - 7.9-84.7 HB2 LEU 93 - H GLU 113 far 0 73 0 - 8.3-12.1 HB2 ARG 74 - H GLU 113 far 0 92 0 - 8.5-17.9 QB ALA 61 - H GLU 413 far 0 95 0 - 8.7-60.0 HB3 PRO 109 - H GLU 413 far 0 83 0 - 8.8-87.1 HB3 GLU 113 - H GLU 413 far 0 96 0 - 8.9-91.4 Violated in 19 structures by 0.29 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 2 out of 7 assignments used, quality = 0.99: QB ALA 115 + H GLU 113 OK 97 97 100 100 3.6-5.3 2.9/543=71, 3.6/634=56, 4.6/1271=48, 1678/1275=46...(22) HG LEU 62 + H GLU 113 OK 72 100 73 100 2.6-8.2 2.1/1274=77, 2.1/1275=73, ~3837=51, 3742/3.5=38...(18) HG LEU 62 - H GLU 413 far 5 100 5 - 4.0-90.3 QB ALA 115 - H GLU 413 far 2 97 3 - 4.4-57.1 HB3 LEU 93 - H GLU 413 far 0 71 0 - 6.9-87.7 HB3 LEU 93 - H GLU 113 far 0 71 0 - 9.5-13.3 Violated in 1 structures by 0.02 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.92: QB ALA 116 + H GLU 113 OK 92 97 95 100 3.2-6.5 1663=96, 3842/2.9=87, 8301/1274=63, 2.9/634=62...(18) QB ALA 116 - H GLU 413 far 5 97 5 - 3.6-57.0 HB2 LEU 73 - H GLU 113 far 0 100 0 - 8.4-16.4 HG3 GLN 91 - H GLU 113 far 0 81 0 - 9.1-14.1 QG2 THR 56 - H GLU 113 far 0 71 0 - 9.1-14.6 Violated in 6 structures by 0.18 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 12 assignments used, quality = 0.00: QQG VAL 104 - H GLU 113 poor 11 100 43 25 4.7-7.9 1681/1270=11, 3582/543=7, 3584/7.6=5, 1278/536=4 QD2 LEU 86 - H GLU 113 far 5 95 5 - 5.9-12.3 QG1 VAL 77 - H GLU 113 far 3 68 5 - 5.4-18.2 QG2 VAL 77 - H GLU 113 far 2 98 3 - 6.2-15.9 QD2 LEU 86 - H GLU 413 far 2 95 3 - 5.4-51.6 QD1 ILE 100 - H GLU 113 far 0 100 0 - 7.0-11.1 QQG VAL 104 - H GLU 413 far 0 100 0 - 7.5-38.4 QG1 VAL 77 - H GLU 413 far 0 68 0 - 7.8-49.0 QD1 LEU 122 - H GLU 113 far 0 99 0 - 9.0-13.6 QG2 ILE 100 - H GLU 113 far 0 76 0 - 9.0-13.7 QG2 VAL 77 - H GLU 413 far 0 98 0 - 9.8-49.1 Violated in 15 structures by 0.74 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 1 out of 8 assignments used, quality = 0.69: QD1 LEU 65 + H GLU 113 OK 69 93 75 98 4.4-8.9 2361/1275=60, 3744/3.5=50, 3793/3.7=46, 3790/5.0=41...(9) QD1 LEU 84 - H GLU 113 poor 17 63 35 76 4.1-11.7 8317/550=51, 8314/5.0=40, 3776/5.0=10, 3795/3.7=7 QD1 LEU 87 - H GLU 113 far 5 63 8 - 5.8-11.7 QD1 LEU 65 - H GLU 413 far 0 93 0 - 6.7-56.0 QD1 LEU 87 - H GLU 413 far 0 63 0 - 8.1-49.7 HG LEU 73 - H GLU 113 far 0 73 0 - 8.3-15.0 QD1 LEU 84 - H GLU 413 far 0 63 0 - 9.2-52.3 Violated in 16 structures by 1.21 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.95: QD1 LEU 62 + H GLU 113 OK 95 100 95 100 2.6-8.5 3837/2.9=78, 2307=77, 2.1/1275=71, 3791/3.7=63...(24) QD1 LEU 62 - H GLU 413 far 5 100 5 - 2.8-59.4 Violated in 3 structures by 0.23 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 5 assignments used, quality = 0.96: QD2 LEU 62 + H GLU 113 OK 96 98 98 100 1.9-6.1 2.1/1274=80, 8210/3.7=73, 2316=69, 3746/3.5=65...(26) QD2 LEU 62 - H GLU 413 far 5 98 5 - 4.1-57.5 QD1 LEU 73 - H GLU 113 far 2 93 3 - 6.3-11.7 QD1 LEU 73 - H GLU 413 far 0 93 0 - 7.7-50.5 Violated in 1 structures by 0.26 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 13 assignments used, quality = 0.78: HG2 GLU 114 + H GLU 114 OK 78 78 100 100 1.6-4.4 2.5/1277=71, 3869=68, 1.8/3864=60, 504/3.0=43...(17) HG2 GLU 81 - H GLU 114 far 5 100 5 - 3.7-16.3 HG2 GLU 85 - H GLU 114 far 2 78 3 - 3.2-14.5 HG2 GLU 114 - H GLU 414 far 2 78 3 - 3.3-90.0 QG GLN 107 - H GLU 114 far 2 68 3 - 4.6-10.1 HG2 GLU 85 - H GLU 414 far 0 78 0 - 5.0-83.6 HB2 PRO 58 - H GLU 414 far 0 85 0 - 6.2-90.0 HB2 PRO 58 - H GLU 114 far 0 85 0 - 6.5-9.8 HG2 GLU 76 - H GLU 114 far 0 71 0 - 6.7-20.8 QG GLN 107 - H GLU 414 far 0 68 0 - 6.9-65.8 QG GLN 105 - H GLU 114 far 0 96 0 - 8.1-13.6 HG2 GLU 81 - H GLU 414 far 0 100 0 - 8.7-87.1 QG GLN 105 - H GLU 414 far 0 96 0 - 9.1-69.3 Violated in 5 structures by 0.10 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 18 assignments used, quality = 0.89: QB GLU 114 + H GLU 114 OK 89 90 100 98 2.1-2.9 3.4=64, 2.5/1276=44, 2.5/3864=37, 3859/534=33...(19) HG2 PRO 109 - H GLU 114 far 15 99 15 - 2.3-8.7 QB PRO 75 - H GLU 114 far 2 98 3 - 4.1-16.5 QB GLU 114 - H GLU 414 far 2 90 3 - 1.3-67.7 QB GLU 85 - H GLU 414 far 2 71 3 - 3.4-65.6 HB2 LEU 118 - H GLU 414 far 0 76 0 - 4.4-83.8 HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.6-6.4 QB GLU 85 - H GLU 114 far 0 71 0 - 4.7-11.5 QB GLN 59 - H GLU 114 far 0 96 0 - 5.2-10.6 HB2 LEU 118 - H GLU 114 far 0 76 0 - 5.8-9.2 HB2 PRO 112 - H GLU 414 far 0 100 0 - 6.2-86.4 HB3 PRO 58 - H GLU 114 far 0 76 0 - 6.7-10.0 QB GLN 59 - H GLU 414 far 0 96 0 - 7.2-68.9 HB3 PRO 58 - H GLU 414 far 0 76 0 - 7.5-89.9 QB GLN 105 - H GLU 114 far 0 100 0 - 8.2-13.2 QB GLU 67 - H GLU 114 far 0 73 0 - 9.0-15.5 QG PRO 126 - H GLU 414 far 0 57 0 - 9.7-52.0 HG2 PRO 109 - H GLU 414 far 0 99 0 - 9.9-86.6 Violated in 5 structures by 0.01 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 2 out of 17 assignments used, quality = 0.81: QD2 LEU 118 + H GLU 114 OK 70 89 80 99 4.3-7.6 3882/3.0=72, 3879/3869=44, 3917/534=37, 3880/3.4=36...(13) QG1 VAL 88 + H GLU 114 OK 35 98 38 95 5.0-8.1 3743/3803=40, 3794/3807=35, 6.5/1279=29, 3796/6.8=29...(11) QQG VAL 104 - H GLU 114 poor 12 68 35 50 3.7-7.8 1272/536=33, 1681/5.7=15, 3582/534=6, 3584/563=5 QG1 VAL 77 - H GLU 114 far 7 100 8 - 4.8-19.1 QD2 LEU 86 - H GLU 414 far 5 99 5 - 5.3-49.9 QD2 LEU 118 - H GLU 414 far 2 89 3 - 3.9-54.8 QG2 VAL 77 - H GLU 114 far 0 96 0 - 6.2-17.2 QD2 LEU 86 - H GLU 114 far 0 99 0 - 6.5-13.9 QQG VAL 104 - H GLU 414 far 0 68 0 - 6.7-39.8 QD1 ILE 100 - H GLU 114 far 0 87 0 - 6.7-11.1 QG1 VAL 88 - H GLU 414 far 0 98 0 - 6.9-53.9 QG1 VAL 77 - H GLU 414 far 0 100 0 - 8.1-47.8 QD1 LEU 122 - H GLU 114 far 0 60 0 - 8.8-12.1 QG2 ILE 100 - H GLU 114 far 0 100 0 - 9.0-13.4 HB3 LEU 96 - H GLU 114 far 0 78 0 - 9.5-13.4 QG2 ILE 100 - H GLU 414 far 0 100 0 - 9.9-53.2 Violated in 12 structures by 0.24 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.61 A): 1 out of 9 assignments used, quality = 0.44: QD2 LEU 89 + H GLU 114 OK 44 76 60 97 3.7-8.4 1287/534=81, 1680/5.7=46, 3199/563=41, 3744/3803=19...(8) QD1 LEU 84 - H GLU 114 far 10 81 13 - 5.1-12.7 QD2 LEU 89 - H GLU 414 far 2 76 3 - 2.7-56.5 QD1 LEU 65 - H GLU 114 far 0 99 0 - 6.4-10.4 QD1 LEU 87 - H GLU 414 far 0 81 0 - 6.7-48.0 QD1 LEU 65 - H GLU 414 far 0 99 0 - 8.0-53.7 QD1 LEU 87 - H GLU 114 far 0 81 0 - 8.1-12.5 QD1 LEU 84 - H GLU 414 far 0 81 0 - 8.3-50.7 Violated in 18 structures by 1.98 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 2 out of 15 assignments used, quality = 0.98: HB3 GLU 113 + H GLU 114 OK 96 100 100 97 2.4-4.1 4.2=51, 3827/536=40, 3.0/3817=35, 1.8/3828=35...(14) HB3 PRO 109 + H GLU 114 OK 35 65 63 86 2.2-6.6 1283/534=44, 4.0/539=23, ~3856=18, 3700/563=16...(14) HB3 GLU 81 - H GLU 114 far 3 68 5 - 2.9-17.8 HG LEU 118 - H GLU 114 far 0 81 0 - 4.9-6.9 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.2-6.7 HB3 PRO 112 - H GLU 414 far 0 100 0 - 6.3-85.7 HB2 LEU 93 - H GLU 414 far 0 89 0 - 6.3-85.8 HG LEU 118 - H GLU 414 far 0 81 0 - 6.3-86.5 HB3 GLU 113 - H GLU 414 far 0 100 0 - 7.8-91.1 HB3 PRO 109 - H GLU 414 far 0 65 0 - 8.3-87.7 QB ALA 61 - H GLU 114 far 0 83 0 - 8.4-11.1 HB2 ARG 74 - H GLU 114 far 0 99 0 - 8.5-20.0 HB2 LEU 93 - H GLU 114 far 0 89 0 - 8.7-13.6 HB3 GLU 81 - H GLU 414 far 0 68 0 - 9.3-87.2 QB ALA 61 - H GLU 414 far 0 83 0 - 9.7-59.2 Violated in 7 structures by 0.10 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 1 out of 10 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 2.2-4.7 3870=83, 2.5/3859=76, 1276/534=72, 1.8/3865=71...(20) HB2 PRO 58 - H ALA 115 far 5 96 5 - 4.9-9.0 HG2 GLU 81 - H ALA 115 far 2 96 3 - 4.4-17.3 HB2 PRO 58 - H ALA 415 far 2 96 3 - 5.5-90.4 HG2 GLU 85 - H ALA 115 far 2 92 3 - 4.1-14.8 HG2 GLU 114 - H ALA 415 far 2 92 3 - 4.5-90.5 QG GLN 105 - H ALA 415 far 0 100 0 - 6.6-68.5 HG2 GLU 76 - H ALA 115 far 0 87 0 - 7.0-22.5 HG2 GLU 85 - H ALA 415 far 0 92 0 - 7.3-82.7 QG GLN 105 - H ALA 115 far 0 100 0 - 7.8-11.8 Violated in 6 structures by 0.08 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 2 out of 17 assignments used, quality = 0.98: QB GLU 114 + H ALA 115 OK 97 98 100 99 1.4-3.2 3859=65, 1277/534=53, 2.5/1281=38, 2.5/3865=35...(23) HG2 PRO 109 + H ALA 115 OK 39 100 40 98 2.5-7.2 2.3/1283=52, 2.3/3704=27, 3.8/573=25, 1.8/3698=20...(22) HB2 LEU 118 - H ALA 115 far 9 90 10 - 4.3-7.0 QB GLU 114 - H ALA 415 far 2 98 3 - 2.6-68.2 QB GLU 85 - H ALA 115 far 2 87 3 - 4.4-12.4 HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.0-7.2 QB PRO 75 - H ALA 115 far 0 90 0 - 5.2-17.7 HB2 LEU 118 - H ALA 415 far 0 90 0 - 5.4-84.4 QB GLU 85 - H ALA 415 far 0 87 0 - 5.5-64.8 QB GLN 59 - H ALA 115 far 0 100 0 - 6.4-10.7 QB GLN 59 - H ALA 415 far 0 100 0 - 6.7-69.5 QB GLN 105 - H ALA 115 far 0 97 0 - 7.3-11.0 HB2 PRO 112 - H ALA 415 far 0 99 0 - 7.6-85.5 QB GLN 105 - H ALA 415 far 0 97 0 - 7.8-69.5 QB GLU 67 - H ALA 115 far 0 89 0 - 8.8-16.8 HG2 PRO 109 - H ALA 415 far 0 100 0 - 9.0-87.2 HG3 PRO 97 - H ALA 115 far 0 100 0 - 9.4-14.3 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 13 assignments used, quality = 0.89: HB3 PRO 109 + H ALA 115 OK 89 95 95 100 2.0-4.6 2.3/573=44, 3701=43, 3686/2.9=43, 1.8/3704=38...(24) HB3 GLU 113 - H ALA 115 poor 17 85 20 - 4.4-6.6 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.1-7.6 HG LEU 96 - H ALA 115 far 0 71 0 - 6.2-11.9 HB3 GLU 113 - H ALA 415 far 0 85 0 - 6.8-90.2 HB2 LYS 80 - H ALA 115 far 0 68 0 - 7.0-21.0 QB ALA 61 - H ALA 115 far 0 99 0 - 7.1-10.8 HG LEU 96 - H ALA 415 far 0 71 0 - 7.5-88.3 HB3 PRO 109 - H ALA 415 far 0 95 0 - 8.0-88.5 HB3 PRO 112 - H ALA 415 far 0 98 0 - 8.2-84.7 HB3 ARG 103 - H ALA 115 far 0 89 0 - 8.8-13.5 QB ALA 61 - H ALA 415 far 0 99 0 - 9.7-57.9 HB3 ARG 103 - H ALA 415 far 0 89 0 - 9.7-83.6 Violated in 7 structures by 0.14 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 6 assignments used, quality = 0.89: QB ALA 115 + H ALA 115 OK 89 90 100 99 2.0-2.3 2.9=90, 3.6/565=32, 3686/1283=23, 1263/566=19...(21) QB ALA 115 - H ALA 415 far 2 90 3 - 3.4-58.4 HG LEU 62 - H ALA 115 far 0 63 0 - 4.4-8.1 HG LEU 62 - H ALA 415 far 0 63 0 - 7.6-87.3 QB ALA 102 - H ALA 115 far 0 71 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.86: QB ALA 116 + H ALA 115 OK 86 89 98 100 3.8-4.6 2.9/565=68, 4.6/1284=44, 8301/8310=42, 5.3=35...(23) QB ALA 116 - H ALA 415 far 2 89 3 - 1.7-58.5 HB2 LEU 73 - H ALA 115 far 0 99 0 - 8.8-18.4 Violated in 20 structures by 0.56 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A): 2 out of 17 assignments used, quality = 0.98: QD2 LEU 118 + H ALA 115 OK 92 100 93 100 2.8-5.6 3917=56, 3937/3.0=51, 1681/2.9=43, ~3942=42...(28) QD1 LEU 118 + H ALA 115 OK 79 81 98 100 2.6-5.4 3942/3.0=60, 3922=44, 2.1/3917=41, 3924/573=34...(30) QD1 LEU 93 - H ALA 115 far 6 73 8 - 4.2-9.6 QD2 LEU 118 - H ALA 415 far 5 100 5 - 3.6-55.3 QG1 VAL 88 - H ALA 115 far 2 100 3 - 5.4-9.5 QG1 VAL 77 - H ALA 115 far 2 99 3 - 5.4-20.8 QD2 LEU 86 - H ALA 115 far 2 81 3 - 5.2-13.7 QD1 LEU 93 - H ALA 415 far 2 73 3 - 3.5-55.6 QD1 LEU 118 - H ALA 415 far 0 81 0 - 6.2-56.0 QD2 LEU 86 - H ALA 415 far 0 81 0 - 6.4-49.2 QG2 VAL 77 - H ALA 115 far 0 71 0 - 7.2-18.5 QG2 ILE 100 - H ALA 115 far 0 97 0 - 7.3-11.9 HB3 LEU 96 - H ALA 115 far 0 98 0 - 7.7-12.1 QG2 ILE 100 - H ALA 415 far 0 97 0 - 7.8-53.8 QG1 VAL 88 - H ALA 415 far 0 100 0 - 8.2-53.1 HB3 LEU 96 - H ALA 415 far 0 98 0 - 9.4-90.1 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.32: QD2 LEU 89 + H ALA 115 OK 32 76 45 93 2.9-8.3 1680/2.9=72, 1279/534=42, 3199/566=25, 979/565=19...(7) QD2 LEU 89 - H ALA 415 far 4 76 5 - 4.8-55.8 QD1 LEU 84 - H ALA 115 far 0 81 0 - 6.4-13.9 QD1 LEU 65 - H ALA 115 far 0 99 0 - 6.9-9.7 QD1 LEU 87 - H ALA 115 far 0 81 0 - 8.2-13.1 QD1 LEU 87 - H ALA 415 far 0 81 0 - 8.3-47.2 QD1 LEU 65 - H ALA 415 far 0 99 0 - 9.3-52.5 Violated in 20 structures by 2.48 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.95: QD1 LEU 62 + H ALA 115 OK 95 100 95 100 2.9-7.6 8310=99, 8301/1285=76, 978/565=68, 1274/543=51...(19) QD1 LEU 62 - H ALA 415 far 2 100 3 - 4.7-56.6 Violated in 5 structures by 0.20 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.56: HB2 ASP 120 + H ALA 117 OK 56 73 78 98 5.1-6.6 1492/3.0=61, ~3899=57, 1490/1695=55, ~1485=51...(10) QB TYR 52 - H ALA 117 far 0 100 0 - 7.5-10.9 Violated in 20 structures by 1.14 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 2 out of 8 assignments used, quality = 0.93: HB2 PRO 58 + H ALA 117 OK 89 100 90 100 3.7-6.7 2132/1294=76, 2136/3.6=68, 2.3/1291=56, 156/130=34...(11) HG2 GLU 114 + H ALA 117 OK 31 99 33 98 4.5-7.8 4.0/577=71, 6.2/1295=42, 2.5/1292=40, 7.2/575=29...(10) QG GLN 105 - H ALA 117 far 2 100 3 - 5.1-13.8 HG2 GLU 114 - H ALA 417 far 2 99 3 - 5.3-90.8 HG2 GLU 85 - H ALA 117 far 0 99 0 - 8.0-18.8 HG2 GLU 81 - H ALA 117 far 0 85 0 - 8.5-20.7 HB2 PRO 58 - H ALA 417 far 0 100 0 - 9.6-88.2 HG2 GLN 101 - H ALA 117 far 0 73 0 - 10.0-14.3 Violated in 13 structures by 0.33 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 2 out of 13 assignments used, quality = 0.81: HG2 PRO 58 + H ALA 117 OK 71 83 95 91 3.8-5.7 1621/1294=54, 2.3/1290=45, 3890/3.6=25, 2178/533=19...(10) HB VAL 119 + H ALA 117 OK 35 60 60 97 4.6-7.2 2.1/1298=70, 3960/3.6=41, 1621/1294=23, 7.4/1289=20...(13) HG3 GLU 114 - H ALA 117 poor 12 60 20 - 4.7-8.1 HG3 GLU 113 - H ALA 417 far 2 89 3 - 4.0-85.6 HG3 GLU 114 - H ALA 417 far 0 60 0 - 5.9-90.5 HB2 LEU 89 - H ALA 417 far 0 71 0 - 6.5-83.4 HG3 GLU 113 - H ALA 117 far 0 89 0 - 7.1-9.7 HB2 LEU 89 - H ALA 117 far 0 71 0 - 7.2-14.6 HG3 GLU 81 - H ALA 117 far 0 81 0 - 8.1-19.7 HB VAL 119 - H ALA 417 far 0 60 0 - 8.8-89.2 HG3 GLU 85 - H ALA 117 far 0 87 0 - 9.5-19.6 HG3 GLU 85 - H ALA 417 far 0 87 0 - 9.9-81.6 QG GLU 54 - H ALA 117 far 0 76 0 - 9.9-13.5 Violated in 14 structures by 0.16 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 3 out of 14 assignments used, quality = 0.98: QB GLU 114 + H ALA 117 OK 89 96 95 98 4.3-5.7 2.5/577=73, 3860/533=40, 5.0/1295=39, 5.5/575=31...(13) HB2 LEU 118 + H ALA 117 OK 73 100 75 98 3.8-5.7 4.0/574=67, 3.0/1293=56, 5.8/1695=34, 3.1/1297=32...(12) QB GLN 59 + H ALA 117 OK 28 90 35 90 4.0-7.7 8137/1294=73, 5.4/1290=21, 2.5/2216=18, 6.4/1291=15...(8) HB2 LEU 118 - H ALA 417 far 2 100 3 - 4.6-86.8 QB GLU 114 - H ALA 417 far 2 96 3 - 3.6-68.8 HG2 PRO 109 - H ALA 117 far 2 83 3 - 5.5-9.4 HB2 PRO 112 - H ALA 417 far 0 63 0 - 6.4-83.0 QG GLU 90 - H ALA 417 far 0 93 0 - 6.7-59.6 HB2 PRO 112 - H ALA 117 far 0 63 0 - 6.9-9.5 QB GLU 85 - H ALA 417 far 0 100 0 - 7.3-62.4 QG GLU 90 - H ALA 117 far 0 93 0 - 7.4-17.4 QB GLU 85 - H ALA 117 far 0 100 0 - 8.3-16.1 HB2 GLU 60 - H ALA 117 far 0 100 0 - 8.4-12.4 HG3 PRO 97 - H ALA 117 far 0 68 0 - 9.0-12.7 Violated in 16 structures by 0.23 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 12 assignments used, quality = 0.96: HG LEU 118 + H ALA 117 OK 96 99 98 99 2.9-5.2 3912/574=79, 2.1/1297=43, 974/533=35, 888/6.4=27...(15) HB3 GLU 113 - H ALA 417 far 2 98 3 - 1.8-87.6 HG LEU 118 - H ALA 417 far 2 99 3 - 4.6-89.6 HB3 GLU 113 - H ALA 117 far 2 98 3 - 5.6-8.2 HB3 PRO 112 - H ALA 117 far 0 85 0 - 7.1-10.0 HB3 GLU 81 - H ALA 117 far 0 96 0 - 7.3-22.1 HG LEU 122 - H ALA 117 far 0 99 0 - 7.5-10.5 HB2 LEU 93 - H ALA 117 far 0 100 0 - 7.8-15.3 HB3 PRO 112 - H ALA 417 far 0 85 0 - 7.8-82.3 HB3 ARG 103 - H ALA 117 far 0 97 0 - 8.9-13.4 HB2 LEU 93 - H ALA 417 far 0 100 0 - 9.3-82.5 HB2 LEU 65 - H ALA 117 far 0 85 0 - 9.3-15.0 Violated in 4 structures by 0.09 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 116 + H ALA 117 OK 100 100 100 100 1.4-3.2 1659=90, 2.9/533=49, 1624/3.0=36, 4.5/1695=31...(23) QB ALA 116 - H ALA 417 far 0 100 0 - 6.0-56.5 Violated in 1 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.94: QB ALA 115 + H ALA 117 OK 94 100 95 99 3.9-5.4 1691/533=59, 4.6/1294=41, 4.9/577=33, 2.1/576=29...(16) QB ALA 115 - H ALA 417 far 2 100 3 - 2.0-56.4 HG LEU 62 - H ALA 117 far 2 99 3 - 3.0-8.1 HG LEU 62 - H ALA 417 far 0 99 0 - 8.4-85.0 Violated in 20 structures by 0.64 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.3 1695=100, 1694/574=44, 1693/533=26, 4.5/1294=19...(13) QB ALA 117 - H ALA 417 far 0 100 0 - 6.0-57.1 QB ALA 63 - H ALA 117 far 0 71 0 - 6.1-11.4 QG ARG 108 - H ALA 117 far 0 100 0 - 7.4-13.2 QG ARG 108 - H ALA 417 far 0 100 0 - 7.8-70.0 HB2 LEU 96 - H ALA 117 far 0 83 0 - 8.5-11.8 HB2 LEU 96 - H ALA 417 far 0 83 0 - 9.3-87.5 HG3 ARG 70 - H ALA 117 far 0 100 0 - 9.4-20.1 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 16 assignments used, quality = 0.99: QD2 LEU 118 + H ALA 117 OK 96 97 100 100 2.4-5.6 2.1/1293=76, 4.8/574=61, 1681/1295=44, 5.8/1695=40...(18) QD1 LEU 118 + H ALA 117 OK 59 63 95 99 3.2-6.0 2.1/1293=76, 4.8/574=61, 5.8/1695=40, 6.2/1298=29...(16) QD2 LEU 118 - H ALA 417 far 2 97 3 - 4.0-57.3 QD2 LEU 86 - H ALA 417 far 2 93 3 - 4.2-47.0 QD1 LEU 118 - H ALA 417 far 2 63 3 - 5.9-58.0 QD1 ILE 100 - H ALA 117 far 0 73 0 - 6.0-9.2 QD1 ILE 100 - H ALA 417 far 0 73 0 - 6.1-56.9 QG1 VAL 88 - H ALA 417 far 0 100 0 - 6.4-51.0 QG2 ILE 100 - H ALA 417 far 0 100 0 - 6.5-55.7 QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.1-11.4 QD2 LEU 86 - H ALA 117 far 0 93 0 - 7.6-17.0 QG1 VAL 88 - H ALA 117 far 0 100 0 - 7.9-10.9 QG1 VAL 77 - H ALA 117 far 0 100 0 - 8.1-22.9 HB3 LEU 96 - H ALA 117 far 0 90 0 - 8.1-11.6 HB3 LEU 96 - H ALA 417 far 0 90 0 - 9.6-87.9 QG2 VAL 77 - H ALA 117 far 0 87 0 - 10.0-21.5 Violated in 3 structures by 0.07 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.64: QG1 VAL 119 + H ALA 117 OK 64 65 100 98 3.6-5.0 8239/574=51, 3883/3.6=34, 6.7/1289=27, 2.1/1291=25...(16) QG1 VAL 119 - H ALA 417 far 0 65 0 - 6.6-57.2 QG2 VAL 88 - H ALA 117 far 0 98 0 - 7.6-12.2 QG2 VAL 88 - H ALA 417 far 0 98 0 - 8.6-48.6 Violated in 8 structures by 0.05 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + H ALA 117 OK 100 100 100 100 3.5-5.5 1619/1294=95, 978/533=75, 2303=60, 3837/575=49...(12) QD1 LEU 62 - H ALA 417 far 0 100 0 - 9.0-54.6 Violated in 2 structures by 0.02 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 20 assignments used, quality = 0.97: QB ARG 123 + H ARG 123 OK 94 96 100 98 2.1-2.8 3.4=63, 2.5/3565=33, 2.5/3563=31, 4.0/609=26...(18) HG LEU 122 + H ARG 123 OK 54 65 93 89 1.7-4.5 3.7/3985=29, 3.0/1884=24, 3.0/1881=23, 3988/593=20...(16) HG LEU 118 - H LEU 118 poor 19 24 98 80 1.6-3.3 888/3.0=21, ~887=19, 5.1=18, 2.1/3921=17...(12) HB3 GLU 125 - H ARG 123 far 2 68 3 - 3.5-7.7 HB2 PRO 109 - H LEU 118 far 2 22 8 - 3.8-8.2 HB VAL 104 - H LEU 418 far 0 46 0 - 4.4-87.3 HB VAL 104 - H LEU 118 far 0 46 0 - 4.8-9.0 HG LEU 118 - H LEU 418 far 0 24 0 - 5.0-89.6 HG LEU 122 - H LEU 118 far 0 24 0 - 5.7-8.5 HB VAL 104 - H ARG 123 far 0 100 0 - 6.2-12.9 HG LEU 118 - H ARG 123 far 0 65 0 - 6.8-9.3 HB3 PRO 126 - H ARG 123 far 0 83 0 - 7.8-13.8 QB GLU 76 - H LEU 118 far 0 22 0 - 7.8-25.5 QB ARG 123 - H LEU 118 far 0 41 0 - 8.2-9.8 HB2 PRO 109 - H LEU 418 far 0 22 0 - 8.4-89.1 HB3 GLU 81 - H LEU 118 far 0 30 0 - 8.6-23.5 HB2 PRO 109 - H ARG 123 far 0 60 0 - 8.7-15.8 QG PRO 75 - H LEU 118 far 0 27 0 - 9.0-21.7 HB3 GLU 125 - H LEU 118 far 0 26 0 - 9.0-15.3 HB VAL 104 - H ARG 423 far 0 100 0 - 9.4-83.0 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 3 out of 16 assignments used, quality = 1.00: HG2 ARG 123 + H ARG 123 OK 99 100 100 99 1.8-4.1 3565=50, 4034/3.0=46, 1.8/3563=44, 2.5/1300=35...(17) HB2 LEU 122 + H ARG 123 OK 70 73 100 96 2.2-4.1 3.0/3985=43, 4.0/593=35, 4.6=34, 1.8/1881=33...(19) HB ILE 100 + H ARG 123 OK 20 98 48 44 3.6-15.7 4023/612=8, 2.1/1302=8, ~4039=7, 429/4.6=7...(10) HB3 ARG 124 - H ARG 123 poor 18 71 25 - 4.2-6.0 HB2 LEU 122 - H LEU 118 far 0 28 0 - 5.6-8.0 HB ILE 100 - H LEU 118 far 0 43 0 - 5.9-13.6 HG2 ARG 103 - H ARG 123 far 0 98 0 - 6.1-12.1 HB ILE 100 - H ARG 423 far 0 98 0 - 7.4-87.1 HB ILE 100 - H LEU 418 far 0 43 0 - 7.6-88.7 HG2 ARG 103 - H ARG 423 far 0 98 0 - 7.6-86.9 HG3 PRO 112 - H LEU 418 far 0 46 0 - 7.7-79.6 HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.7-10.9 HG LEU 86 - H LEU 418 far 0 35 0 - 8.3-72.8 HG2 ARG 103 - H LEU 118 far 0 43 0 - 8.3-13.7 HB3 ARG 124 - H LEU 118 far 0 27 0 - 9.6-13.7 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.7-12.2 Violated in 11 structures by 0.10 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 4 out of 21 assignments used, quality = 1.00: QD1 LEU 122 + H ARG 123 OK 98 99 100 99 2.2-4.4 3995/593=54, 4014/4.6=43, 4.0/3985=42, 3.1/1881=38...(22) QD2 LEU 122 + H ARG 123 OK 98 98 100 99 1.9-4.2 3991/593=47, 3079/609=47, 4.0/3985=42, 3.1/1884=40...(19) QG2 ILE 100 + H ARG 123 OK 42 76 83 68 2.4-14.6 4039/3.4=21, ~3484=20, 625/4044=13, 1675/593=11...(11) QD1 ILE 100 + H ARG 123 OK 30 100 40 76 3.8-14.3 3484/3.0=41, 2729/612=34, 631/4044=8, ~4039=7...(12) QQG VAL 104 - H LEU 118 poor 15 46 70 47 3.5-6.3 3593/4.0=21, 3595/4.0=12, 3578/3.0=11, 1681/1689=6...(6) QD1 LEU 122 - H LEU 118 poor 11 44 25 - 4.5-6.7 QQG VAL 104 - H ARG 123 far 5 100 5 - 4.6-9.0 QD1 ILE 100 - H LEU 118 far 3 46 8 - 4.7-11.1 QD1 ILE 100 - H ARG 423 far 2 100 3 - 4.1-54.1 QQG VAL 104 - H LEU 418 far 2 46 5 - 3.9-39.7 QG2 ILE 100 - H LEU 418 far 1 29 3 - 4.4-57.2 QD2 LEU 86 - H LEU 418 far 0 40 0 - 5.5-45.4 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.1-9.0 QG2 ILE 100 - H ARG 423 far 0 76 0 - 6.2-56.2 QD1 ILE 100 - H LEU 418 far 0 46 0 - 6.3-55.7 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.3-11.1 QQG VAL 104 - H ARG 423 far 0 100 0 - 7.4-36.4 QD2 LEU 86 - H LEU 118 far 0 40 0 - 8.0-17.3 QG1 VAL 77 - H LEU 118 far 0 26 0 - 8.4-24.5 QD1 LEU 122 - H LEU 418 far 0 44 0 - 9.2-57.0 QD1 LEU 122 - H ARG 423 far 0 99 0 - 9.9-54.3 Violated in 0 structures by 0.00 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 2 out of 26 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.1-3.5 4.0=62, 3.0/3912=48, 3.1/3921=46, 4.6/531=36...(17) QB GLU 114 + H LEU 118 OK 21 100 30 71 3.8-6.3 1292/574=21, 3858=17, 3880/4.8=14, 2.5/3872=14...(9) HG2 PRO 109 - H LEU 118 far 2 95 3 - 4.9-8.7 HG3 PRO 97 - H ARG 123 far 2 34 5 - 4.4-17.2 QB GLU 114 - H LEU 418 far 0 100 0 - 4.9-67.0 QB GLN 105 - H ARG 123 far 0 28 0 - 5.6-14.5 QB GLN 105 - H LEU 118 far 0 73 0 - 5.8-12.6 HG3 PRO 97 - H ARG 423 far 0 34 0 - 5.8-85.7 QB GLN 59 - H LEU 118 far 0 98 0 - 5.8-9.4 HB2 LEU 118 - H LEU 418 far 0 100 0 - 6.2-88.6 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.3-9.1 QG GLU 90 - H LEU 418 far 0 81 0 - 6.5-57.9 QG GLU 90 - H LEU 118 far 0 81 0 - 7.6-17.9 QB GLU 85 - H LEU 418 far 0 100 0 - 7.7-60.7 HG3 PRO 97 - H LEU 118 far 0 85 0 - 8.1-14.8 HB2 PRO 112 - H LEU 418 far 0 81 0 - 8.2-81.0 QB GLN 105 - H LEU 418 far 0 73 0 - 8.4-65.6 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.6-11.7 QB GLU 85 - H LEU 118 far 0 100 0 - 8.9-16.1 HG2 PRO 109 - H ARG 123 far 0 40 0 - 8.9-15.4 QB GLN 59 - H ARG 123 far 0 43 0 - 9.0-13.4 HG3 PRO 97 - H LEU 418 far 0 85 0 - 9.5-90.2 QB GLN 105 - H ARG 423 far 0 28 0 - 9.6-61.8 QB PRO 75 - H LEU 118 far 0 57 0 - 9.6-21.7 HG3 PRO 98 - H ARG 123 far 0 36 0 - 9.6-19.3 HG3 PRO 98 - H ARG 423 far 0 36 0 - 9.9-87.1 Violated in 0 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 11 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 100 2.2-3.0 1694=97, 1695/574=68, 5.8/3921=15, 6.1/531=14...(13) QB ALA 117 - H LEU 418 far 2 100 3 - 4.2-58.5 QG ARG 108 - H LEU 418 far 0 97 0 - 6.7-68.3 QG ARG 108 - H LEU 118 far 0 97 0 - 6.9-12.9 QG ARG 108 - H ARG 123 far 0 42 0 - 7.3-18.6 QB ALA 117 - H ARG 123 far 0 46 0 - 7.6-8.5 HB2 LEU 96 - H ARG 123 far 0 24 0 - 7.8-16.1 HB2 LEU 96 - H LEU 118 far 0 65 0 - 8.2-12.2 QG ARG 108 - H ARG 423 far 0 42 0 - 8.4-64.2 QB ALA 117 - H ARG 423 far 0 46 0 - 8.6-55.5 HB2 LEU 96 - H LEU 418 far 0 65 0 - 8.7-85.9 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 23 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.6-4.0 887/3.0=63, 3916=61, 2.1/3921=57, 2.1/3912=57...(21) QD1 LEU 118 + H LEU 118 OK 80 81 100 100 2.0-4.0 3921=61, 2.1/3912=57, 2.1/3916=44, 3.1/1303=40...(20) QG2 ILE 100 - H ARG 123 poor 15 42 73 48 2.4-14.6 625/4044=14, 4039/3.4=13, 1675/593=11, 3554/4043=8...(10) QD2 LEU 118 - H LEU 418 far 2 100 3 - 4.3-58.7 QG2 ILE 100 - H LEU 418 far 2 97 3 - 4.4-57.2 QD2 LEU 118 - H ARG 123 far 2 46 5 - 4.6-8.5 QD1 LEU 118 - H ARG 123 far 1 32 3 - 4.8-8.5 QD2 LEU 86 - H LEU 418 far 0 81 0 - 5.5-45.4 QD1 LEU 93 - H LEU 418 far 0 73 0 - 5.7-51.9 QD1 LEU 118 - H LEU 418 far 0 81 0 - 6.1-57.9 QD1 LEU 93 - H LEU 118 far 0 73 0 - 6.2-12.4 QG2 ILE 100 - H ARG 423 far 0 42 0 - 6.2-56.2 QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.3-11.1 HB3 LEU 96 - H ARG 123 far 0 43 0 - 7.2-15.5 HB3 LEU 96 - H LEU 118 far 0 98 0 - 7.9-12.4 QD2 LEU 86 - H LEU 118 far 0 81 0 - 8.0-17.3 QG1 VAL 77 - H LEU 118 far 0 99 0 - 8.4-24.5 HB3 LEU 96 - H LEU 418 far 0 98 0 - 8.4-86.3 QG1 VAL 88 - H LEU 418 far 0 100 0 - 8.5-49.3 QG1 VAL 88 - H LEU 118 far 0 100 0 - 8.9-12.2 HB3 LEU 96 - H ARG 423 far 0 43 0 - 9.2-80.0 QD1 LEU 93 - H ARG 123 far 0 28 0 - 9.4-14.9 QD1 LEU 93 - H ARG 423 far 0 28 0 - 9.9-48.2 Violated in 2 structures by 0.01 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 5 assignments used, quality = 0.00: HB2 PHE 92 + H VAL 119 far 0 81 0 - 7.8-12.3 HB3 PHE 92 + H VAL 119 far 0 57 0 - 7.8-13.9 HB3 PHE 92 + H VAL 419 far 0 57 0 - 8.4-80.4 HB2 PHE 92 + H VAL 419 far 0 81 0 - 8.5-81.2 HD2 ARG 66 + H VAL 119 far 0 99 0 - 9.6-17.8 Violated in 20 structures by 2.80 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + H VAL 119 far 0 97 0 - 7.9-9.5 Violated in 20 structures by 4.54 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.25: QG GLN 107 + H VAL 119 OK 25 92 43 64 4.6-7.9 3936/5.0=40, 3934/5.0=40 HG3 GLN 59 - H VAL 119 far 0 100 0 - 6.3-10.2 HG2 GLU 113 - H VAL 419 far 0 96 0 - 7.9-83.1 QG GLN 107 - H VAL 419 far 0 92 0 - 8.2-68.7 QB GLU 90 - H VAL 419 far 0 87 0 - 8.6-57.5 HG2 GLU 113 - H VAL 119 far 0 96 0 - 8.9-12.6 Violated in 20 structures by 1.56 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.19 A): 2 out of 11 assignments used, quality = 0.92: HB VAL 119 + H VAL 119 OK 90 90 100 99 2.5-3.6 3967=74, 2.1/1312=67, 2.1/3979=52, 3968/599=33...(19) HG2 PRO 58 + H VAL 119 OK 21 99 30 72 3.4-6.0 1621/1660=24, 2.3/2171=22, 606/3969=17, 1755/3979=16...(10) HG2 PRO 97 - H VAL 119 far 0 57 0 - 5.5-16.3 HG3 GLU 114 - H VAL 119 far 0 90 0 - 6.5-10.5 HG2 PRO 97 - H VAL 419 far 0 57 0 - 7.2-88.9 HG3 GLU 113 - H VAL 419 far 0 57 0 - 8.0-83.8 HG3 GLU 113 - H VAL 119 far 0 57 0 - 8.4-12.3 QG GLU 54 - H VAL 119 far 0 97 0 - 8.5-12.1 HG3 GLU 114 - H VAL 419 far 0 90 0 - 8.7-88.8 HB2 LEU 89 - H VAL 419 far 0 96 0 - 9.2-81.7 HB2 LEU 89 - H VAL 119 far 0 96 0 - 9.5-15.6 Violated in 8 structures by 0.13 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 6 assignments used, quality = 0.69: HB2 LEU 118 + H VAL 119 OK 69 71 100 98 2.3-4.2 1.8/1311=68, 4.0/531=44, 4.6=41, 3.1/1313=26...(13) HB2 LEU 118 - H VAL 419 far 0 71 0 - 8.1-87.2 QG GLU 90 - H VAL 419 far 0 99 0 - 8.5-58.3 QG GLU 90 - H VAL 119 far 0 99 0 - 8.8-16.9 QB GLU 85 - H VAL 119 far 0 76 0 - 9.3-15.7 QB GLU 85 - H VAL 419 far 0 76 0 - 9.5-60.9 Violated in 13 structures by 0.38 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.72: HB3 LEU 118 + H VAL 119 OK 72 73 100 98 2.5-4.2 1.8/1310=75, 4.0/531=47, 4.6=45, 3.1/1313=28...(12) HB3 LEU 118 - H VAL 419 far 0 73 0 - 7.9-87.8 Violated in 10 structures by 0.23 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.6-2.5 3969=98, 2.1/3967=52, 2.1/3979=47, 3958/3.0=46...(20) QG2 VAL 88 - H VAL 119 far 0 71 0 - 8.0-14.2 QG1 VAL 119 - H VAL 419 far 0 99 0 - 9.3-55.8 QG2 VAL 88 - H VAL 419 far 0 71 0 - 9.4-47.2 Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 2 out of 12 assignments used, quality = 1.00: QD1 LEU 118 + H VAL 119 OK 95 99 98 99 2.5-4.4 3.1/1310=47, 3.1/1311=45, 3921/531=45, 886/3.6=38...(17) QD2 LEU 118 + H VAL 119 OK 93 97 98 98 1.6-4.1 887/3.6=48, 3.1/1310=47, 3.1/1311=45, 3916/531=34...(16) QG2 ILE 100 - H VAL 119 far 7 71 10 - 4.2-11.3 QG2 ILE 100 - H VAL 419 far 2 71 3 - 3.2-56.2 HB3 LEU 96 - H VAL 119 far 0 100 0 - 5.5-12.3 QD1 LEU 93 - H VAL 119 far 0 97 0 - 6.1-11.3 QD1 LEU 93 - H VAL 419 far 0 97 0 - 6.2-52.2 QD2 LEU 118 - H VAL 419 far 0 97 0 - 6.3-57.6 HB3 LEU 96 - H VAL 419 far 0 100 0 - 6.9-86.0 QD1 LEU 118 - H VAL 419 far 0 99 0 - 7.4-58.2 QG1 VAL 88 - H VAL 119 far 0 87 0 - 8.7-13.6 QG1 VAL 77 - H VAL 119 far 0 78 0 - 9.7-24.9 Violated in 5 structures by 0.06 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.68: QD1 LEU 96 + H VAL 119 OK 68 93 73 100 4.1-8.2 3319/1312=82, 1754/3979=76, 2.1/1315=69, 3947/3.0=62...(10) QD1 LEU 96 - H VAL 419 far 5 93 5 - 4.1-54.2 Violated in 20 structures by 0.99 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + H VAL 119 OK 94 99 95 100 4.3-10.3 3949/1312=91, 3351=87, 2.1/1314=83, 1753/3979=81...(9) QD2 LEU 96 - H VAL 419 far 5 99 5 - 3.7-54.8 Violated in 3 structures by 0.28 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 121 far 0 73 0 - 9.9-11.7 Violated in 20 structures by 7.23 A. Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 2 out of 7 assignments used, quality = 1.00: HB VAL 119 + H GLY 121 OK 99 100 100 99 4.3-5.3 3968/597=67, 3.0/621=61, 2.1/1321=59, 1489/1495=33...(14) HG2 PRO 58 + H GLY 121 OK 24 99 33 75 4.2-7.5 805/597=26, 1489/1495=23, 1486/1493=21, 1566=19...(7) HG2 PRO 97 - H GLY 421 far 2 90 3 - 5.9-85.8 HG2 PRO 97 - H GLY 121 far 0 90 0 - 6.8-18.2 HG3 GLU 114 - H GLY 121 far 0 100 0 - 8.3-13.0 QG GLU 54 - H GLY 121 far 0 100 0 - 8.7-12.9 HG3 GLU 114 - H GLY 421 far 0 100 0 - 9.3-85.7 Violated in 12 structures by 0.18 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 3.4-4.7 1324/592=81, 4003/2.5=66, 3.0/1319=62, 4004/619=50...(15) HG LEU 118 + H GLY 121 OK 84 100 85 98 5.0-6.2 888/619=56, 3943/621=43, 3913=40, 3.0/3909=33...(13) HB3 GLU 125 - H GLY 121 far 10 100 10 - 5.0-11.0 HB3 ARG 103 - H GLY 421 far 0 87 0 - 6.2-89.7 HB3 GLU 113 - H GLY 421 far 0 90 0 - 6.5-82.7 HB3 ARG 103 - H GLY 121 far 0 87 0 - 7.4-12.2 HG LEU 118 - H GLY 421 far 0 100 0 - 7.8-86.9 Violated in 3 structures by 0.04 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.88: HB2 LEU 122 + H GLY 121 OK 88 89 100 99 4.1-5.0 1326/592=83, 1882/621=39, 1885=38, ~4003=35...(12) HG LEU 96 - H GLY 121 far 0 98 0 - 7.4-14.9 HB3 PRO 109 - H GLY 121 far 0 81 0 - 7.7-12.0 HG LEU 96 - H GLY 421 far 0 98 0 - 8.3-81.3 QB ALA 61 - H GLY 121 far 0 63 0 - 9.3-11.6 Violated in 17 structures by 0.27 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 4.75 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 117 + H GLY 121 OK 97 100 100 97 4.2-5.5 1490/1495=61, 4.5/619=60, 7.4/621=25, 7.4/1321=24...(10) QB ALA 117 - H GLY 421 far 2 100 3 - 6.2-57.0 QG ARG 108 - H GLY 421 far 2 97 3 - 6.1-65.7 HB2 LEU 96 - H GLY 121 far 0 65 0 - 8.2-15.2 QG ARG 108 - H GLY 121 far 0 97 0 - 8.4-16.6 HB2 LEU 96 - H GLY 421 far 0 65 0 - 8.7-82.4 Violated in 13 structures by 0.14 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.83: QG1 VAL 119 + H GLY 121 OK 83 83 100 100 3.8-5.1 4.1/597=80, 3.2/621=74, 2.1/1317=71, 6.3=52...(16) Violated in 4 structures by 0.01 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 4 out of 14 assignments used, quality = 0.97: QD1 LEU 122 + H GLY 121 OK 77 78 100 99 3.1-5.2 3.1/1319=57, 3995/592=54, ~4003=40, 4006/621=40...(12) QD2 LEU 118 + H GLY 121 OK 59 73 83 98 3.9-5.9 3.9/619=55, 2.1/1318=32, 3917=30, 3.1/3909=30...(14) QD2 LEU 122 + H GLY 121 OK 50 76 68 98 3.7-5.8 3.1/1319=57, 4.8/592=49, ~4003=40, 2.1/1318=38...(13) QD1 ILE 100 + H GLY 121 OK 26 97 48 56 4.2-13.3 2730/621=38, 3.0/1676=11, 2726/1317=9, 3609/2.5=5...(8) QG2 ILE 100 - H GLY 121 poor 16 98 23 72 4.4-12.9 1610/1321=44, 1675/592=21, 1676=16, 3946/621=13...(8) QQG VAL 104 - H GLY 121 poor 14 85 33 52 4.5-7.8 3585/617=32, 3593/3909=11, 3946/621=6, 3578/1857=6...(7) QG2 ILE 100 - H GLY 421 far 2 98 3 - 3.4-56.0 QD1 ILE 100 - H GLY 421 far 2 97 3 - 3.7-53.9 QQG VAL 104 - H GLY 421 far 0 85 0 - 5.7-37.7 HB3 LEU 96 - H GLY 421 far 0 60 0 - 7.4-82.8 QD2 LEU 118 - H GLY 421 far 0 73 0 - 7.5-56.4 QD2 LEU 86 - H GLY 421 far 0 100 0 - 8.2-42.9 HB3 LEU 96 - H GLY 121 far 0 60 0 - 8.3-14.9 QD1 LEU 122 - H GLY 421 far 0 78 0 - 9.2-55.8 Violated in 1 structures by 0.01 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.94: HB3 ASP 120 + H LEU 122 OK 94 95 100 100 5.0-5.8 1493/592=76, 3.0/614=73, 1494/594=64, 6.6/616=36...(7) HB3 ASP 120 - H LEU 422 far 0 95 0 - 9.9-86.6 Violated in 20 structures by 0.82 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 6 assignments used, quality = 0.98: HG LEU 122 + H LEU 122 OK 98 99 100 99 1.8-3.0 2.1/3995=46, 3.0/1326=45, 3988=42, 3.0/1327=41...(18) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.4-8.9 HB3 ARG 103 - H LEU 422 far 0 97 0 - 5.3-88.6 HG LEU 118 - H LEU 122 far 0 99 0 - 5.4-7.4 HB3 ARG 103 - H LEU 122 far 0 97 0 - 5.4-13.5 HB3 GLU 113 - H LEU 422 far 0 98 0 - 8.9-81.5 Violated in 1 structures by 0.03 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.88: HB2 LEU 122 + H LEU 122 OK 88 89 100 99 2.3-2.8 1.8/1327=58, 3.0/1324=46, 3986=44, 4014/3995=41...(17) HG LEU 96 - H LEU 122 far 0 98 0 - 7.5-16.2 HB3 PRO 109 - H LEU 122 far 0 81 0 - 8.1-13.1 HG LEU 96 - H LEU 422 far 0 98 0 - 8.5-81.9 Violated in 2 structures by 0.01 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.6-3.7 1.8/1326=78, 3.0/1324=56, 4.0=51, 3.1/3995=44...(19) HG12 ILE 100 - H LEU 422 far 2 100 3 - 3.2-85.1 HG12 ILE 100 - H LEU 122 far 0 100 0 - 5.8-16.4 Violated in 20 structures by 0.46 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H LEU 122 OK 99 100 100 99 5.0-5.8 3958/616=80, 807/594=57, 2.1/3978=56, 5.6/614=40...(8) Violated in 20 structures by 0.69 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.10 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 1.7-3.8 3995=74, 2.1/1324=68, 4014/1326=58, 3.1/1327=45...(21) QD2 LEU 122 + H LEU 122 OK 98 98 100 100 1.7-4.1 2.1/1324=68, 2.1/3995=55, 3.1/1326=50, 3991=50...(24) QG2 ILE 100 - H LEU 122 poor 17 76 23 - 3.9-13.0 QD1 ILE 100 - H LEU 122 far 12 100 13 - 3.9-14.2 QQG VAL 104 - H LEU 122 far 5 100 5 - 4.1-8.7 QD1 ILE 100 - H LEU 422 far 2 100 3 - 2.5-54.5 QG2 ILE 100 - H LEU 422 far 2 76 3 - 4.4-56.5 QQG VAL 104 - H LEU 422 far 0 100 0 - 6.5-36.8 QD2 LEU 86 - H LEU 422 far 0 95 0 - 9.9-42.0 Violated in 8 structures by 0.03 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + H ARG 124 far 0 87 0 - 7.9-20.3 Violated in 20 structures by 8.71 A. 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): 2 out of 5 assignments used, quality = 0.97: QG GLU 125 + H GLU 125 OK 95 96 100 99 2.2-4.3 4.4=87, 2.5/1334=83, 4.5/606=38, 6.2/605=30...(8) HB2 PRO 126 + H GLU 125 OK 33 100 35 95 4.6-7.1 3.0/606=52, ~4082=34, ~4083=34, 1451/3.0=28...(9) QG GLU 99 - H GLU 125 far 4 78 5 - 4.5-19.3 QG GLU 99 - H GLU 425 far 0 78 0 - 6.9-64.6 QB GLN 107 - H GLU 125 far 0 89 0 - 8.6-17.7 Violated in 1 structures by 0.00 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.9-4.0 3.9=100 QG PRO 126 + H GLU 125 OK 41 100 43 97 4.2-6.1 2.2/606=52, ~4082=40, ~4083=40, 6.0/1334=27...(12) QB GLU 99 - H GLU 125 far 2 87 3 - 4.6-19.2 QB GLU 99 - H GLU 425 far 0 87 0 - 6.2-65.3 HB3 PRO 97 - H GLU 125 far 0 60 0 - 7.9-24.2 HB3 PRO 58 - H GLU 125 far 0 97 0 - 9.7-16.8 Violated in 2 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 = 0.89: HB3 GLU 125 + H GLU 125 OK 89 99 100 90 2.1-3.4 3.9=64, 2.5/1332=32, 4.8/606=22, 5.6/605=22...(7) HG LEU 122 - H GLU 125 far 0 99 0 - 5.0-9.2 HB3 ARG 103 - H GLU 125 far 0 97 0 - 5.8-15.4 Violated in 1 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 2.2-4.6 4.3=100 HB3 ARG 108 - H GLU 425 far 0 60 0 - 8.5-79.0 Violated in 6 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.71: HB3 ARG 124 + H GLU 125 OK 71 71 100 100 2.0-4.4 4.3=90, 3.0/605=79, 4.0/589=53, 4052/5.3=32...(9) HG2 ARG 123 - H GLU 125 far 5 100 5 - 5.1-8.6 HB2 LEU 122 - H GLU 125 far 4 73 5 - 5.4-9.5 HG2 ARG 103 - H GLU 125 far 0 98 0 - 6.3-14.9 HB ILE 100 - H GLU 125 far 0 98 0 - 6.7-19.0 Violated in 8 structures by 0.06 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.90: HB3 GLU 125 + H ARG 124 OK 72 99 98 75 3.3-4.8 1334/589=51, 6.3/1339=20, 6.6=19, 6.6/1338=16 HG LEU 122 + H ARG 124 OK 63 99 68 94 4.0-6.1 2.1/3079=76, 3989/591=38, 897/3.6=21, 2.1/1340=16...(8) HB3 ARG 103 - H ARG 124 far 0 97 0 - 6.3-12.8 HB3 ARG 103 - H ARG 424 far 0 97 0 - 7.9-85.1 HB3 GLN 101 - H ARG 124 far 0 76 0 - 8.9-15.4 HG LEU 118 - H ARG 124 far 0 99 0 - 9.1-12.1 Violated in 11 structures by 0.12 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.94: HB3 ARG 124 + H ARG 124 OK 94 96 100 98 2.4-3.8 4.0=68, 2.5/1339=53, 4.3/589=34, 4052/5.0=31...(11) HG2 ARG 123 - H ARG 124 poor 18 97 23 85 4.0-5.7 4034/3.6=46, 4044/591=39, 5.3=30, 3050/3079=11...(9) HB ILE 100 - H ARG 124 far 2 100 3 - 4.6-16.1 HG2 ARG 103 - H ARG 124 far 0 78 0 - 5.7-12.3 HB ILE 100 - H ARG 424 far 0 100 0 - 9.2-85.8 Violated in 7 structures by 0.05 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.80: QG ARG 124 + H ARG 124 OK 80 81 100 100 2.3-4.1 4.2=81, 2.5/1338=61, 573/3.0=57, 4.3/589=43...(12) HB3 ARG 108 - H ARG 424 far 0 98 0 - 8.6-82.4 HB3 ARG 108 - H ARG 124 far 0 98 0 - 9.0-21.4 Violated in 9 structures by 0.03 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 122 + H ARG 124 OK 99 99 100 100 3.6-6.2 2.1/3079=99, 5.1/609=61, 2.1/1337=45, 3995/7.1=35...(14) QD2 LEU 122 + H ARG 124 OK 98 98 100 100 1.9-4.5 3079=95, 5.1/609=61, 2.1/1337=45, 934/3.6=39...(13) QG2 ILE 100 + H ARG 124 OK 41 76 78 69 2.7-15.1 4039/4.0=30, 625/5.3=18, 4021/3.6=13, 3554/5.3=13...(8) QD1 ILE 100 - H ARG 124 far 12 100 13 - 4.9-14.9 QD1 ILE 100 - H ARG 424 far 2 100 3 - 5.2-53.1 QQG VAL 104 - H ARG 124 far 2 100 3 - 6.2-10.9 QG2 ILE 100 - H ARG 424 far 0 76 0 - 7.5-55.1 QQG VAL 104 - H ARG 424 far 0 100 0 - 8.9-34.0 QD1 LEU 122 - H ARG 424 far 0 99 0 - 9.6-53.0 Violated in 0 structures by 0.00 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 73 + H TRP 72 OK 94 95 100 100 1.7-5.5 1789/315=74, 5.0/291=51, 227/5.4=47, 211/5.7=44...(19) Violated in 10 structures by 0.11 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 1 out of 5 assignments used, quality = 0.90: QD2 LEU 93 + HE21 GLN 105 OK 90 90 100 100 1.9-5.3 2.1/1224=83, 1231/1.7=66, ~1230=49, ~3273=47...(9) QD1 LEU 89 - HE21 GLN 105 lone 0 100 40 1 3.2-12.3 QD1 LEU 45 - HE21 GLN 105 far 0 99 0 - 7.7-22.2 QD1 LEU 89 - HE21 GLN 405 far 0 100 0 - 9.0-57.9 QD1 LEU 45 - HE21 GLN 405 far 0 99 0 - 9.1-43.7 Violated in 2 structures by 0.03 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 3 out of 12 assignments used, quality = 0.96: HB2 LEU 45 + H ARG 44 OK 77 83 95 98 4.2-5.5 4.0/124=56, 1875/3.6=50, 4.6/127=39, 6.9/710=24...(15) HB3 GLU 53 + H GLU 54 OK 70 70 100 100 3.5-4.6 4.6=80, 3.0/721=75, 2.5/2093=31, ~2085=29...(14) HB3 GLU 41 + H ARG 44 OK 43 83 58 91 4.7-6.9 3.0/128=67, 4.6/579=38, 7.2/2177=20, 7.6/1655=17...(8) QB ARG 48 - H ARG 44 far 2 99 3 - 5.6-9.8 HB2 LEU 86 - H ARG 44 far 2 97 3 - 4.4-15.3 QB LEU 84 - H ARG 44 far 0 83 0 - 7.0-14.2 HB2 LEU 62 - H GLU 54 far 0 55 0 - 7.1-12.4 QE MET 83 - H ARG 44 far 0 100 0 - 7.4-14.0 QB LEU 84 - H ARG 344 far 0 83 0 - 7.8-60.1 HG3 ARG 123 - H GLU 54 far 0 55 0 - 8.5-14.7 QE MET 83 - H ARG 344 far 0 100 0 - 9.2-54.6 HB3 ARG 74 - H ARG 44 far 0 78 0 - 9.7-15.4 Violated in 1 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 = 0.81: QG GLU 54 + H GLU 54 OK 81 82 100 98 1.7-2.1 101/3.0=73, 4.4=70, 809/4.6=35, 6.2/721=25...(15) HG2 PRO 40 - H ARG 44 poor 20 100 20 - 4.6-7.8 HG2 PRO 97 - H GLU 54 far 3 63 5 - 4.7-21.7 HG2 PRO 97 - H GLU 354 far 0 63 0 - 5.8-90.6 HB2 GLN 64 - H GLU 54 far 0 65 0 - 5.9-14.0 HG2 PRO 58 - H GLU 54 far 0 81 0 - 7.1-10.1 HB VAL 119 - H GLU 54 far 0 81 0 - 7.4-10.7 HB2 PRO 38 - H ARG 44 far 0 100 0 - 7.8-11.9 HG3 GLU 67 - H ARG 44 far 0 97 0 - 8.7-14.1 Violated in 2 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 2 out of 4 assignments used, quality = 0.68: QE PHE 47 + HE ARG 48 OK 58 71 83 99 2.6-7.7 2.2/1346=71, 1982/2.5=57, ~1981=48, 1988/2.9=42...(7) HH2 TRP 72 + HE ARG 48 OK 25 100 25 100 3.6-13.2 134=100, 1982/2.5=11, 1988/2.9=9 HZ2 TRP 72 - HE ARG 48 far 11 60 18 - 4.0-13.0 H GLU 67 - HE ARG 48 far 5 99 5 - 5.8-14.7 Violated in 11 structures by 0.19 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.24: HZ PHE 47 + HE ARG 48 OK 24 83 35 82 4.0-9.7 2.2/1345=54, ~1982=41, ~1988=32 HD1 TRP 72 - HE ARG 48 far 2 76 3 - 5.5-13.7 H LEU 86 - HE ARG 48 far 0 97 0 - 6.6-16.5 Violated in 18 structures by 1.82 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 7 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.3 2.9=100 HG LEU 45 - HE ARG 48 lone 3 95 30 10 3.8-11.4 ~1943=7, ~47=3 QB ALA 95 - HE ARG 48 far 2 90 3 - 5.4-15.5 QG ARG 46 - HE ARG 48 far 2 85 3 - 5.7-10.6 QB ALA 43 - HE ARG 48 far 0 85 0 - 6.7-10.5 QB ALA 95 - HE ARG 348 far 0 90 0 - 7.9-50.7 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 11 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 1.9-4.3 4.2=100 HB2 LEU 45 - HE ARG 48 poor 20 78 25 - 4.6-10.2 HG LEU 86 - HE ARG 48 far 8 63 13 - 4.4-15.7 HB2 LEU 86 - HE ARG 48 far 5 95 5 - 5.1-14.8 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 7.1-16.0 HB3 ARG 74 - HE ARG 48 far 0 83 0 - 7.8-20.3 QB LEU 84 - HE ARG 48 far 0 78 0 - 7.8-14.9 HB2 ARG 108 - HE ARG 348 far 0 93 0 - 8.3-77.7 QE MET 83 - HE ARG 48 far 0 100 0 - 9.0-15.3 HB2 LEU 62 - HE ARG 348 far 0 71 0 - 9.9-77.5 QB LEU 84 - HE ARG 348 far 0 78 0 - 9.9-63.5 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 3 assignments used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 2.1-5.6 1173/2.5=96, 5.8=76, ~747=55, ~744=55...(7) HD2 PRO 40 - HE ARG 48 far 0 96 0 - 8.8-18.0 HD3 PRO 112 - HE ARG 48 far 0 65 0 - 9.2-15.2 Violated in 2 structures by 0.02 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 5.4-9.2 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.11 A): 1 out of 3 assignments used, quality = 0.83: * QG PRO 38 + HA PRO 38 OK 83 100 100 83 3.5-3.5 3.5=70, 1522/4.8=22, 645/3.6=19, 803/5.3=7 HB2 GLU 41 - HA PRO 38 far 10 99 10 - 2.4-9.8 HG LEU 68 - HA PRO 38 far 0 99 0 - 7.9-17.8 Violated in 20 structures by 0.39 A. Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HA PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 5 from c13no.peaks (4.52, 2.27, 32.81 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HA CYS 49 - HB2 PRO 38 far 2 99 3 - 4.8-22.3 HA LEU 87 - HB2 PRO 38 far 0 68 0 - 9.4-23.6 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 3 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 4.7-10.6 HG LEU 68 - HB2 PRO 38 far 0 99 0 - 9.0-18.7 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): 3 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 51 65 83 95 2.7-12.2 3.9/51=76, 2633/1631=47, ~230=20, ~227=15...(12) HA ARG 44 + HA PRO 40 OK 34 100 38 90 3.6-8.3 4.8/1631=62, 6.3/740=35, 1842/51=30, ~703=17...(6) Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 7.2-22.5 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.3-8.9 HG3 GLU 67 - HA PRO 40 far 0 95 0 - 7.6-15.8 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 3 assignments used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 HA ARG 48 - HA PRO 40 far 2 97 3 - 1.7-14.0 HA GLU 81 - HA PRO 340 far 0 96 0 - 9.7-79.9 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 2 assignments used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 HA VAL 88 - HA PRO 40 far 0 85 0 - 8.5-19.7 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 7 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 67 - QB PRO 40 far 0 95 0 - 5.3-14.0 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 5.4-20.9 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 7.0-9.5 HG3 GLU 85 - QB PRO 40 far 0 99 0 - 7.7-16.0 HB2 GLN 64 - QB PRO 40 far 0 90 0 - 8.1-16.4 HB2 LEU 89 - QB PRO 40 far 0 100 0 - 9.6-18.8 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 HA ARG 48 - QB PRO 40 far 2 97 3 - 3.3-12.7 HA GLU 81 - QB PRO 40 far 0 96 0 - 8.1-16.9 HA GLU 81 - QB PRO 340 far 0 96 0 - 8.1-60.7 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 3 assignments used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 HA VAL 88 - QB PRO 40 far 0 85 0 - 7.1-16.0 HA VAL 88 - QB PRO 340 far 0 85 0 - 9.6-58.9 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 2.3-2.9 3.0=100 QG PRO 38 - HA GLU 41 far 0 99 0 - 5.6-9.7 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 6.1-10.1 HG LEU 68 - HA GLU 41 far 0 96 0 - 6.2-12.4 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 7 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.8 3.0=100 HG LEU 87 - HA GLU 41 far 5 95 5 - 4.7-16.0 HG LEU 86 - HA GLU 41 far 2 97 3 - 5.2-15.9 QE MET 83 - HA GLU 41 far 2 78 3 - 4.9-14.4 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.5-12.8 HB3 ARG 74 - HA GLU 41 far 0 100 0 - 7.6-18.7 HG LEU 84 - HA GLU 41 far 0 76 0 - 9.6-18.2 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.0-4.2 4.0=100 HB2 LEU 87 - HA GLU 41 far 5 97 5 - 4.6-16.3 HB VAL 88 - HA GLU 41 far 0 99 0 - 9.8-18.4 QB GLN 107 - HA GLU 41 far 0 89 0 - 9.8-27.1 Violated in 9 structures by 0.02 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-2.9 3.0=100 HA LEU 87 - HB2 GLU 41 far 0 60 0 - 7.5-18.1 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 7 assignments used, quality = 1.00: * HB3 GLU 41 + HB2 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 5.5-17.6 QE MET 83 - HB2 GLU 41 far 0 78 0 - 6.3-14.5 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 6.9-17.5 HB3 ARG 74 - HB2 GLU 41 far 0 100 0 - 7.1-19.9 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 8.1-14.1 HG2 ARG 78 - HB2 GLU 41 far 0 65 0 - 9.2-23.4 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.59 A): 1 out of 3 assignments used, quality = 0.75: * HG2 GLU 41 + HB2 GLU 41 OK 75 100 100 75 2.2-2.8 3.0=64, 734/736=30 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 6.6-17.5 QB GLN 107 - HB2 GLU 41 far 0 89 0 - 9.0-28.6 Violated in 11 structures by 0.07 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.3-2.8 3.0=100 HA SER 79 - HB3 ARG 74 far 4 70 5 - 3.7-12.1 HB2 SER 79 - HB3 ARG 74 far 4 70 5 - 4.5-12.9 HA PRO 109 - HB3 ARG 74 far 0 92 0 - 6.8-24.4 HA PRO 109 - HB3 ARG 374 far 0 92 0 - 7.2-76.1 HA LEU 87 - HB3 GLU 41 far 0 60 0 - 7.5-18.8 HA GLU 41 - HB3 ARG 74 far 0 93 0 - 7.6-18.7 HA LEU 87 - HB3 ARG 74 far 0 51 0 - 8.8-15.7 HA SER 79 - HB3 GLU 41 far 0 81 0 - 9.0-21.7 HA SER 79 - HB3 ARG 374 far 0 70 0 - 9.8-88.8 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 8 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 QG PRO 38 - HB3 GLU 41 far 5 99 5 - 4.2-9.0 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 4.8-9.7 HB2 GLU 41 - HB3 ARG 74 far 0 93 0 - 7.1-19.9 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 8.2-20.7 HB3 PRO 38 - HB3 ARG 74 far 0 54 0 - 8.4-22.9 HG LEU 68 - HB3 GLU 41 far 0 96 0 - 8.7-13.6 HB2 GLN 101 - HB3 ARG 74 far 0 92 0 - 9.7-28.7 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLN 107 - HB3 ARG 74 far 0 78 0 - 6.7-25.1 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 6.9-18.4 HG2 GLU 41 - HB3 ARG 74 far 0 93 0 - 8.8-21.6 HB2 LEU 87 - HB3 ARG 74 far 0 87 0 - 9.1-16.4 HB VAL 88 - HB3 ARG 74 far 0 91 0 - 9.3-16.9 HB2 LEU 87 - HB3 ARG 374 far 0 87 0 - 9.3-86.5 QB GLN 107 - HB3 ARG 374 far 0 78 0 - 9.5-54.2 QB GLN 107 - HB3 GLU 41 far 0 89 0 - 9.8-29.3 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): 2 out of 4 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 OK 65 96 100 68 3.7-3.9 33=34, 698/3.0=32, 700/6.4=8, ~699=7...(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 9 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 43 + QB ALA 42 OK 60 96 100 63 3.7-3.9 32=32, 3.0/698=27, 6.4/700=7, ~699=6...(8) HA2 GLY 39 - QB ALA 42 poor 18 100 28 66 3.7-6.0 1504=20, 1.8/1510=18, 3.0/646=16, 1556/8.7=11...(8) HA GLU 90 - QB ALA 102 far 0 45 0 - 5.9-14.0 HA LEU 68 - QB ALA 42 far 0 99 0 - 6.4-10.5 HA GLU 90 - QB ALA 42 far 0 78 0 - 6.6-20.6 HA GLU 85 - QB ALA 42 far 0 93 0 - 7.6-18.7 HA GLU 85 - QB ALA 102 far 0 57 0 - 7.9-18.4 HA LEU 96 - QB ALA 102 far 0 64 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 2 out of 13 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 + HA ALA 42 OK 27 94 38 78 2.2-7.4 2.1/1948=52, 3.0/1583=37, 1949/680=13, ~1951=7 HG LEU 45 - HA ALA 43 far 5 99 5 - 4.4-8.3 QB ALA 43 - HA ALA 42 far 0 96 0 - 4.8-5.0 QG ARG 48 - HA ALA 43 far 0 98 0 - 5.9-9.9 QG ARG 48 - HA ALA 42 far 0 92 0 - 6.6-11.2 QG ARG 74 - HA ALA 43 far 0 76 0 - 7.9-13.5 HG2 LYS 80 - HA ALA 43 far 0 95 0 - 8.6-20.8 HG2 LYS 80 - HA ALA 42 far 0 87 0 - 8.9-23.7 QG ARG 66 - HA ALA 43 far 0 87 0 - 9.2-12.7 QG ARG 74 - HA ALA 42 far 0 68 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 2 out of 7 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 OK 37 83 85 53 1.9-6.5 3.7/1528=26, 196/2504=25, ~800=6, 53/223=6 HA2 GLY 39 - QB ALA 43 far 5 92 5 - 3.7-7.3 HA ALA 42 - QB ALA 43 far 0 96 0 - 4.8-5.0 HA GLU 85 - QB ALA 43 far 0 68 0 - 7.3-14.7 HA GLU 90 - QB ALA 43 far 0 97 0 - 7.6-16.1 HA GLU 85 - QB ALA 343 far 0 68 0 - 9.4-52.1 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.3-2.7 3.0=90, 884/883=38, 145/3.0=21, ~147=17...(15) QB ALA 115 - HB2 LEU 62 far 2 91 3 - 4.3-7.4 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 6.4-13.9 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 7.3-55.9 HB3 LEU 93 - HB2 LEU 362 far 0 80 0 - 10.0-87.2 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 11 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 QG ARG 48 - HB2 LEU 45 poor 20 100 20 - 4.1-8.0 QG ARG 66 - HB2 LEU 62 far 13 73 18 - 2.8-7.5 QB ALA 95 - HB2 LEU 62 far 2 100 3 - 4.7-11.4 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.2-6.7 QB ALA 95 - HB2 LEU 362 far 0 100 0 - 7.4-56.4 QG ARG 74 - HB2 LEU 45 far 0 60 0 - 8.6-16.7 HG2 LYS 80 - HB2 LEU 62 far 0 99 0 - 8.9-23.3 HG2 LYS 80 - HB2 LEU 45 far 0 99 0 - 9.4-23.6 QB ALA 95 - HB2 LEU 45 far 0 100 0 - 10.0-20.6 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 poor 15 65 23 - 3.6-6.3 HG2 ARG 70 - HB3 LEU 45 far 0 97 0 - 5.5-18.1 QD LYS 80 - HB3 LEU 45 far 0 93 0 - 9.2-20.6 QE MET 83 - HB3 LEU 45 far 0 87 0 - 9.4-16.2 HB2 LEU 86 - HB3 LEU 45 far 0 98 0 - 9.6-19.3 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 5 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 poor 8 100 25 31 3.2-8.2 748/2.9=16, 1943/3.1=8, ~747=5, ~1944=2...(6) QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.7-7.5 QB ALA 95 - HB3 LEU 45 far 0 100 0 - 9.5-20.2 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 10 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 PRO 112 - HA GLN 59 far 4 47 8 - 3.3-12.2 HB3 GLU 113 - HA GLN 359 far 3 56 5 - 3.7-90.8 HB2 LEU 93 - HA GLN 59 far 1 56 3 - 4.1-15.2 HB3 GLU 113 - HA GLN 59 far 1 56 3 - 4.4-11.2 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 6.6-85.6 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 7.0-14.4 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.5-10.8 HG LEU 118 - HA GLN 59 far 0 53 0 - 7.8-10.1 HB3 GLU 81 - HA GLN 59 far 0 48 0 - 8.6-24.2 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 2.1-2.5 3.3=100 QG ARG 48 - HA ARG 46 far 11 60 18 - 2.7-7.3 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 8 assignments used, quality = 0.99: * QD ARG 46 + HA ARG 46 OK 99 100 100 99 2.1-4.1 4.4=90, 1962/2.9=57, ~664=47, ~1961=40...(9) HB2 PHE 47 - HA ARG 46 far 15 85 18 - 5.5-6.5 HB2 PHE 50 - HA ARG 46 far 12 100 13 - 5.3-10.3 HD2 ARG 108 - HA GLN 59 far 0 46 0 - 8.6-19.4 HD2 ARG 70 - HA ARG 46 far 0 68 0 - 8.8-17.8 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 9.3-12.1 HD2 ARG 70 - HA GLN 59 far 0 33 0 - 9.5-18.1 HD3 PRO 97 - HA GLN 359 far 0 44 0 - 9.7-87.6 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 14 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HA ILE 100 - HB3 ARG 103 poor 20 29 70 - 1.9-5.6 QA GLY 106 - HB3 ARG 103 far 1 30 3 - 4.8-7.2 QA GLY 127 - HB3 ARG 403 far 0 54 0 - 5.2-59.6 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 5.6-18.7 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 7.0-12.2 QA GLY 121 - HB3 ARG 403 far 0 61 0 - 7.1-66.9 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.4-8.1 HA GLN 71 - QB ARG 46 far 0 100 0 - 7.5-11.5 HA GLN 91 - QB ARG 346 far 0 97 0 - 8.5-65.8 HA GLN 91 - QB ARG 46 far 0 97 0 - 8.5-21.5 QA GLY 106 - HB3 ARG 403 far 0 30 0 - 8.6-67.6 HA PRO 112 - HB3 ARG 103 far 0 62 0 - 9.2-17.1 HB3 SER 111 - HB3 ARG 103 far 0 54 0 - 9.7-16.4 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 4 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 48 - QB ARG 46 far 3 60 5 - 4.3-7.7 HG2 LYS 80 - QB ARG 46 far 0 71 0 - 9.7-21.6 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 3 out of 7 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.2 2.2=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 2.0-3.2 3.3=100 HB2 PHE 47 + QB ARG 46 OK 29 85 43 80 4.0-5.2 4.1/677=33, ~662=18, 6.1=17, 2483/2505=15...(12) HB2 PHE 50 - QB ARG 46 far 5 100 5 - 4.6-9.1 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.4-11.1 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 8.0-14.5 HA LEU 73 - QB ARG 46 far 0 85 0 - 9.1-14.4 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PHE 50 + HA PHE 47 OK 88 93 98 97 2.2-6.0 2013/2486=67, 2014/2379=61, 2026/6.8=32, 297/101=29...(10) QD ARG 46 + HA PHE 47 OK 84 85 100 99 2.4-6.3 ~677=66, 6.7=51, 5.3/658=51, 53/5.3=40...(12) Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 7.8-12.0 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 7.9-19.8 HB3 PHE 92 - HA PHE 347 far 0 90 0 - 9.7-85.3 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 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 7.1-13.1 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 7.5-18.9 HB3 PHE 92 - HB2 PHE 347 far 0 90 0 - 10.0-82.8 Violated in 0 structures by 0.00 A. Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 1 out of 6 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 HA3 GLY 57 - HB3 PHE 92 far 2 65 3 - 5.1-14.0 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 7.9-19.8 HA3 GLY 57 - HB3 PHE 392 far 0 65 0 - 8.9-83.2 HA PHE 47 - HB3 PHE 392 far 0 67 0 - 9.7-85.3 HB2 SER 79 - HB3 PHE 92 far 0 54 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 3 out of 10 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 50 + HB3 PHE 47 OK 38 93 58 71 3.7-7.8 297/2.4=27, 2013/2496=21, 59/3.0=14, 2026/7.9=14...(8) QD ARG 46 + HB3 PHE 47 OK 34 85 50 79 2.3-7.3 5.8/675=31, 5.3/662=26, 53/5.9=21, 7.7=17...(10) HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 6.4-20.1 HD2 ARG 108 - HB3 PHE 92 far 0 66 0 - 7.0-16.2 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 7.5-18.9 HD2 ARG 108 - HB3 PHE 392 far 0 66 0 - 7.5-90.2 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 7.7-87.5 HD2 ARG 108 - HB3 PHE 347 far 0 100 0 - 9.8-83.8 HB2 PHE 47 - HB3 PHE 392 far 0 67 0 - 10.0-82.8 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 3 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 92 - HA CYS 49 far 0 57 0 - 8.6-20.4 HB2 PHE 92 - HA CYS 49 far 0 81 0 - 9.5-20.8 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 2.4-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.4-7.9 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 2 assignments used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 38 - HB2 CYS 49 far 0 99 0 - 5.9-21.7 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 - 5.8-9.8 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 2 assignments used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 38 - HB3 CYS 49 far 2 99 3 - 5.5-21.8 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): 2 out of 5 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-2.9 3.0=100 QD ARG 103 + HA GLU 99 OK 41 74 83 67 3.9-7.6 1963/3.6=22, 3551/5.3=20, 7.4/2033=15, 3552=12...(10) HB2 PHE 47 - HA PHE 50 far 5 93 5 - 5.1-8.6 QD ARG 46 - HA PHE 50 far 0 100 0 - 5.4-12.3 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 78 from c13no.peaks (2.61, 4.14, 60.10 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 8.7-13.5 HB3 ASP 37 - HA PHE 50 far 0 71 0 - 9.1-24.7 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.9 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 5.9-8.8 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 6.3-11.6 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 9.6-14.6 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 3 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 5.7-9.0 HD2 PRO 112 - HB3 PHE 50 far 0 99 0 - 9.5-14.9 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 2 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 OK 25 93 45 59 2.9-6.3 2359/2370=14, ~297=12, 2484/2009=12, 4.4/312=11...(9) QD ARG 46 - HB3 PHE 50 far 0 100 0 - 5.7-10.9 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 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 87 from c13no.peaks (4.72, 2.96, 31.29 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 88 from c13no.peaks (2.96, 2.96, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HB2 HIS 51 OK 100 100 - 100 Peak 89 from c13no.peaks (4.10, 4.10, 59.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TYR 52 + HA TYR 52 OK 100 100 - 100 HA GLU 114 + HA GLU 114 OK 59 59 - 100 HA GLN 64 + HA GLN 64 OK 53 53 - 100 Peak 90 from c13no.peaks (2.78, 4.10, 59.08 ppm; 3.59 A): 1 out of 6 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 7.9-10.9 QB TYR 52 - HA GLN 64 far 0 71 0 - 8.0-12.0 HD3 ARG 78 - HA GLU 114 far 0 61 0 - 8.0-21.6 HB2 ASP 37 - HA GLN 64 far 0 67 0 - 9.1-23.6 HB2 ASP 120 - HA GLU 414 far 0 50 0 - 9.6-87.5 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 5 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.4 2.5=100 HD2 PRO 58 - QB TYR 52 far 5 97 5 - 3.5-7.9 HA ALA 63 - QB TYR 52 far 0 100 0 - 6.7-11.5 HA GLN 64 - QB TYR 52 far 0 85 0 - 8.0-12.0 HA GLU 85 - QB TYR 52 far 0 63 0 - 9.4-17.6 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 2.2-3.0 3.0=100 HB VAL 104 - HA ALA 117 far 0 96 0 - 5.0-11.5 HB VAL 104 - HA ALA 417 far 0 96 0 - 5.9-87.5 HG LEU 93 - HA ALA 117 far 0 72 0 - 6.5-16.3 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.0-11.3 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.6-9.5 HB2 LEU 65 - HA GLU 53 far 0 65 0 - 7.7-13.4 QB ARG 123 - HA GLU 53 far 0 100 0 - 8.9-14.8 HB2 ARG 103 - HA ALA 417 far 0 75 0 - 9.0-89.9 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 9.0-13.2 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 9.9-20.5 HB3 GLN 101 - HA ALA 117 far 0 72 0 - 9.9-15.3 QB GLU 76 - HA ALA 117 far 0 85 0 - 10.0-25.4 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 2.1-3.3 3.3=100 HB2 LEU 118 - HA ALA 417 far 0 54 0 - 5.3-88.6 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.5-6.5 QG GLU 90 - HA ALA 417 far 0 94 0 - 6.2-57.9 QG GLU 90 - HA GLU 53 far 0 97 0 - 6.3-17.1 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 6.5-10.5 HB3 GLN 64 - HA GLU 53 far 0 97 0 - 7.0-12.5 HB2 GLU 60 - HA ALA 117 far 0 67 0 - 8.1-12.6 QB GLU 85 - HA ALA 417 far 0 60 0 - 9.7-60.7 QG GLU 90 - HA ALA 117 far 0 94 0 - 9.9-19.9 QG GLU 53 - HA ALA 117 far 0 98 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 1 out of 5 assignments used, quality = 0.99: * HA GLU 53 + QG GLU 53 OK 99 100 100 99 2.1-3.3 3.3=89, 3.0/801=38, 718/4.8=26, ~803=19...(16) HA THR 56 - QG GLU 53 poor 19 83 23 - 4.0-7.3 HA2 GLY 57 - QG GLU 53 far 2 71 3 - 4.3-8.8 HA GLU 60 - QG GLU 53 far 0 97 0 - 5.6-9.8 HA ALA 117 - QG GLU 53 far 0 99 0 - 10.0-14.9 Violated in 4 structures by 0.02 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 5.6-11.2 QB ARG 123 - QG GLU 53 far 0 100 0 - 9.9-15.1 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 6 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 4.9-19.3 HB3 PRO 97 - HA GLU 354 far 0 89 0 - 5.1-91.3 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 6.5-9.8 QB GLU 99 - HA GLU 54 far 0 63 0 - 8.1-17.0 QB GLU 99 - HA GLU 354 far 0 63 0 - 8.2-69.9 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 6 assignments used, quality = 0.98: * QG GLU 54 + HA GLU 54 OK 98 100 100 98 2.5-3.3 3.4=80, 1344/3.0=38, 809/3.6=33, 2190/2183=31...(15) HG2 PRO 97 - HA GLU 354 far 2 83 3 - 4.3-91.4 HG2 PRO 97 - HA GLU 54 far 0 83 0 - 4.9-19.0 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 5.3-7.7 HB VAL 119 - HA GLU 54 far 0 99 0 - 5.8-9.4 HB2 GLN 64 - HA GLU 54 far 0 85 0 - 8.6-13.6 Violated in 2 structures by 0.01 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.1-2.3 2.5=100 HD2 PRO 97 + QB GLU 54 OK 20 95 48 45 3.1-17.8 3423/2193=17, 2188/2.1=16, ~3380=9, 711/3.3=7...(8) HD3 PRO 58 - QB GLU 54 far 5 90 5 - 4.7-6.9 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 5.0-17.6 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 5.4-70.3 HD3 PRO 98 - QB GLU 354 far 0 100 0 - 6.3-71.6 QA GLY 128 - QB GLU 54 far 0 99 0 - 6.7-21.4 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 7.1-18.4 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 6 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 - 4.0-18.2 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 4.2-71.3 HB VAL 119 - QB GLU 54 far 0 99 0 - 5.4-9.2 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 6.5-8.4 HB2 GLN 64 - QB GLU 54 far 0 85 0 - 6.7-14.1 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 115 - HA ALA 55 far 0 63 0 - 8.2-15.7 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 3 out of 3 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 + QB ALA 55 OK 63 97 95 68 3.1-4.1 2119/3.6=21, 112/2106=21, 4.4/826=16, ~2114=15...(8) HA THR 56 + QB ALA 55 OK 34 68 65 76 4.0-4.1 3.0/1707=29, 3.6/826=21, 4.5=19, ~2114=10...(11) Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.95: * HB THR 56 + HA THR 56 OK 95 100 100 95 2.3-2.7 112=80, 2.1/111=38, 2119/3.0=21, 8150/2106=11...(13) HA ALA 55 - HA THR 56 far 0 97 0 - 4.5-4.6 HA ALA 61 - HA THR 56 far 0 68 0 - 5.3-9.5 Violated in 15 structures by 0.15 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 3.1-3.2 3.2=86, 2.1/110=78, 1773/3.0=39, 827/3.6=30...(19) Violated in 20 structures by 0.11 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.3-2.7 110=100, 111/2.1=45, 3.0/2119=26, 2106/8150=14...(13) HA GLU 53 - HB THR 56 far 0 83 0 - 4.8-8.8 HA ALA 55 - HB THR 56 far 0 68 0 - 4.9-5.7 Violated in 7 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 1 assignment used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 115 from c13no.peaks (4.61, 4.61, 66.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HA PRO 58 OK 100 100 - 100 Peak 116 from c13no.peaks (2.39, 4.61, 66.09 ppm; 4.17 A): 1 out of 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 0 95 0 - 5.8-8.7 QG GLN 105 - HA PRO 58 far 0 99 0 - 7.2-14.0 HG2 GLU 114 - HA PRO 58 far 0 100 0 - 8.4-12.9 HG2 GLU 67 - HA PRO 58 far 0 85 0 - 8.6-14.9 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 8.7-12.1 HG2 GLN 101 - HA PRO 358 far 0 85 0 - 8.9-89.3 Violated in 0 structures by 0.00 A. Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 1 out of 11 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 112 - HA PRO 58 far 8 76 10 - 3.6-14.7 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 6.1-86.7 HG3 PRO 97 - HA PRO 358 far 0 71 0 - 6.4-85.7 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 6.5-16.4 HG3 GLN 101 - HA PRO 358 far 0 78 0 - 8.2-88.8 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 8.3-12.4 QB GLN 105 - HA PRO 58 far 0 83 0 - 8.5-14.6 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 9.1-13.0 HB2 GLN 101 - HA PRO 358 far 0 87 0 - 9.3-90.3 HB2 GLU 125 - HA PRO 58 far 0 90 0 - 9.4-20.1 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 GLU 113 - HA PRO 358 far 2 60 3 - 5.9-89.1 HG3 GLU 113 - HA PRO 58 far 2 60 3 - 6.3-12.6 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 1 out of 14 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 112 - HB2 PRO 58 far 2 76 3 - 4.3-12.2 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 4.9-85.3 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 5.3-14.7 HG3 PRO 97 - HB2 PRO 358 far 0 71 0 - 5.7-86.4 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 7.3-12.3 HG3 GLN 101 - HB2 PRO 358 far 0 78 0 - 7.5-87.3 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 7.7-12.5 QB GLN 105 - HB2 PRO 58 far 0 83 0 - 8.1-13.2 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 9.0-89.4 QB GLN 105 - HB2 PRO 358 far 0 83 0 - 9.6-69.6 QB GLU 99 - HB2 PRO 358 far 0 60 0 - 9.6-66.6 QG PRO 126 - HB2 PRO 58 far 0 99 0 - 9.8-18.9 HB2 GLU 125 - HB2 PRO 58 far 0 90 0 - 9.9-18.4 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 2 out of 11 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 OK 81 98 83 100 1.8-6.4 2.1/2131=52, 2.1/2133=40, ~2140=36, 126/1.8=34...(24) QG GLU 54 - HB2 PRO 58 far 0 100 0 - 5.4-9.7 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 5.6-87.6 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 5.8-15.8 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 7.0-11.9 HB2 LEU 89 - HB2 PRO 58 far 0 100 0 - 7.6-13.3 HG3 GLU 114 - HB2 PRO 358 far 0 98 0 - 7.8-90.9 HB2 LEU 89 - HB2 PRO 358 far 0 100 0 - 8.7-85.7 HB2 GLN 64 - HB2 PRO 58 far 0 78 0 - 9.3-12.3 HG3 GLU 67 - HB2 PRO 58 far 0 99 0 - 9.3-16.8 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 1 assignment used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 124 from c13no.peaks (2.39, 2.07, 33.13 ppm; 3.19 A): 1 out of 10 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 5.7-12.9 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 7.1-11.5 HG2 GLU 114 - HB3 PRO 358 far 0 100 0 - 7.8-89.1 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 7.8-10.8 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 7.9-11.0 HG2 GLU 85 - HB3 PRO 58 far 0 100 0 - 8.6-18.5 HG2 GLU 67 - HB3 PRO 58 far 0 85 0 - 9.1-16.4 HG2 GLU 81 - HB3 PRO 58 far 0 73 0 - 9.2-23.5 HG2 GLN 101 - HB3 PRO 358 far 0 85 0 - 9.2-87.7 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): 2 out of 11 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HB3 PRO 58 OK 69 98 73 97 3.0-5.5 2.1/2140=40, 2.1/2139=33, ~2131=26, 122/1.8=25...(21) QG GLU 54 - HB3 PRO 58 far 0 100 0 - 5.0-9.4 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 5.6-16.7 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 7.0-12.5 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 7.3-86.7 HB2 LEU 89 - HB3 PRO 358 far 0 100 0 - 8.0-85.5 HB2 LEU 89 - HB3 PRO 58 far 0 100 0 - 8.3-13.5 HG3 GLU 114 - HB3 PRO 358 far 0 98 0 - 8.9-90.3 HB2 GLN 64 - HB3 PRO 58 far 0 78 0 - 9.3-12.8 HG3 GLU 67 - HB3 PRO 58 far 0 99 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 17 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 PRO 112 - HA GLN 59 far 10 96 10 - 3.6-11.8 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 4.9-86.3 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.5-6.0 QG GLU 90 - HA GLN 59 far 0 57 0 - 6.6-17.5 QB GLU 85 - HA GLN 59 far 0 95 0 - 7.1-17.7 QB GLU 114 - HA GLN 59 far 0 100 0 - 7.1-9.8 QB GLU 67 - HA ARG 46 far 0 52 0 - 7.2-11.4 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 7.4-11.8 QB GLU 67 - HA GLN 59 far 0 96 0 - 7.6-12.7 HG3 PRO 40 - HA ARG 46 far 0 58 0 - 8.1-14.0 QG GLU 90 - HA ARG 46 far 0 27 0 - 8.2-18.2 QB GLU 114 - HA GLN 359 far 0 100 0 - 8.4-68.0 QG GLU 90 - HA ARG 346 far 0 27 0 - 8.5-68.7 HG2 PRO 109 - HA GLN 59 far 0 100 0 - 8.9-14.5 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 9.1-15.6 QB GLU 85 - HA GLN 359 far 0 95 0 - 9.7-65.2 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.0-4.2 3.7=100 HG3 GLN 64 - HA GLN 59 far 0 83 0 - 7.2-10.3 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 8.9-12.3 HB3 CYS 69 - HA GLN 59 far 0 99 0 - 9.7-14.3 Violated in 3 structures by 0.04 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 13 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 HA PRO 112 - QB GLN 59 far 2 73 3 - 3.7-10.6 QA GLY 121 - QB GLN 59 far 0 81 0 - 6.2-11.7 HA GLN 91 - QB GLN 59 far 0 93 0 - 6.3-15.4 QA GLY 127 - QB GLN 59 far 0 96 0 - 6.9-20.9 HA ALA 115 - QB GLN 59 far 0 85 0 - 7.2-9.8 HA PRO 112 - QB GLN 359 far 0 73 0 - 8.0-66.1 HA LEU 89 - QB GLN 59 far 0 83 0 - 8.0-14.7 HA ALA 115 - QB GLN 359 far 0 85 0 - 8.1-69.2 HA LEU 89 - QB GLN 359 far 0 83 0 - 9.0-64.5 HA GLN 105 - QB GLN 59 far 0 87 0 - 9.0-15.7 HA GLN 82 - QB GLN 59 far 0 100 0 - 9.1-22.3 QA GLY 106 - QB GLN 359 far 0 100 0 - 9.7-51.4 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 2 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 6.9-9.9 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): 3 out of 20 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 99 100 100 99 2.2-3.0 3.0=88, 138/2227=40, 3.0/2226=29, 2249/3.6=27...(20) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.5 2.5=100 QB GLN 59 + HA GLU 60 OK 70 90 98 79 3.7-4.1 2212/3.0=33, 5.1=18, ~2220=13, ~2224=13...(13) QB GLN 71 - HA GLU 67 poor 16 79 20 - 3.0-9.6 HG3 PRO 40 - HA GLU 67 far 2 79 3 - 4.1-17.8 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.6-8.0 QG GLU 53 - HA GLU 60 far 0 65 0 - 5.6-9.8 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 5.6-16.0 QG GLU 90 - HA GLU 67 far 0 81 0 - 5.7-15.4 QB GLU 85 - HA GLU 367 far 0 91 0 - 6.1-69.2 HB2 PRO 112 - HA GLU 67 far 0 52 0 - 6.4-18.4 QB GLU 85 - HA GLU 67 far 0 91 0 - 6.4-14.2 HG3 MET 83 - HA GLU 67 far 0 61 0 - 6.6-15.3 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.7-9.4 QB GLU 67 - HA GLU 60 far 0 100 0 - 6.8-12.0 QG GLU 90 - HA GLU 60 far 0 93 0 - 7.7-18.3 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 8.3-89.1 QB GLU 85 - HA GLU 60 far 0 100 0 - 8.4-19.4 QB GLN 59 - HA GLU 67 far 0 78 0 - 9.6-13.9 QB GLU 114 - HA GLU 67 far 0 84 0 - 9.7-16.1 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-3.9 2227=100, 138/3.0=67, 1.8/2226=58, 2245/3.0=46...(17) HG2 GLU 85 - HA GLU 367 far 0 78 0 - 5.0-91.5 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.2-8.7 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 8.0-19.7 HG2 GLU 85 - HA GLU 67 far 0 78 0 - 8.1-18.2 HG2 GLU 76 - HA GLU 67 far 0 72 0 - 8.7-19.5 HG2 GLU 114 - HA GLU 67 far 0 78 0 - 8.8-18.8 Violated in 2 structures by 0.04 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 11 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.2-3.0 3.0=96, 2227/138=43, 2226/3.0=30, 3.6/2249=29...(20) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.5 2.5=100 HA2 GLY 57 - HB2 GLU 60 poor 16 92 33 53 3.6-6.7 2.9/823=14, 5.7/2236=13, ~824=11, 830/4.1=8...(9) HA GLU 60 - HB3 GLN 64 far 0 56 0 - 4.6-8.0 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 6.5-10.5 HA3 GLY 39 - QB GLU 67 far 0 91 0 - 6.6-16.4 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.7-9.4 HA GLU 60 - QB GLU 67 far 0 98 0 - 6.8-12.0 HA GLU 53 - HB3 GLN 64 far 0 52 0 - 7.0-12.5 HA2 GLY 57 - HB3 GLN 64 far 0 47 0 - 7.3-13.0 HA ALA 117 - HB2 GLU 60 far 0 87 0 - 8.1-12.6 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.74 A): 1 out of 12 assignments used, quality = 0.97: * HG2 GLU 60 + HB2 GLU 60 OK 97 100 100 97 2.4-3.0 3.0=76, 2227/3.0=34, 298/1.8=26, 2231/2236=22...(16) HG2 GLU 60 - HB3 GLN 64 far 1 56 3 - 3.5-7.8 HG2 GLU 85 - QB GLU 367 far 0 86 0 - 6.7-71.5 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.8-8.7 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.7-12.0 QG GLN 105 - QB GLU 67 far 0 96 0 - 7.9-18.5 HG2 GLU 85 - QB GLU 67 far 0 86 0 - 8.0-17.8 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 8.1-19.3 HB2 PRO 58 - QB GLU 67 far 0 90 0 - 9.1-13.8 HG2 GLU 76 - QB GLU 67 far 0 80 0 - 9.5-19.0 HB2 PRO 58 - HB3 GLN 64 far 0 49 0 - 9.7-12.3 HG2 GLU 114 - QB GLU 67 far 0 86 0 - 9.8-17.3 Violated in 14 structures by 0.13 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 30 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 80 - HA ARG 108 far 4 55 8 - 1.8-19.6 HB2 ARG 74 - HA ARG 108 far 2 40 5 - 3.8-24.6 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 4.4-10.2 HB3 PRO 109 - HA GLN 407 far 0 94 0 - 5.0-88.0 HB2 LYS 80 - HA GLN 107 far 0 76 0 - 5.3-22.9 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 5.3-8.2 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.6-6.5 HB2 ARG 74 - HA ARG 408 far 0 40 0 - 6.3-76.1 HB3 PRO 112 - HA ARG 108 far 0 63 0 - 6.5-14.1 HB3 PRO 109 - HA ARG 408 far 0 72 0 - 6.5-90.3 HB2 ARG 74 - HA GLN 107 far 0 57 0 - 7.1-29.3 HB3 GLU 113 - HA ARG 108 far 0 46 0 - 7.1-13.7 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 7.3-18.1 HG LEU 96 - HA ARG 108 far 0 57 0 - 7.4-15.5 HB3 PRO 112 - HA GLN 107 far 0 85 0 - 7.4-16.3 HB3 GLU 113 - HA GLN 107 far 0 64 0 - 7.7-15.2 HB3 ARG 103 - HA ARG 408 far 0 49 0 - 8.0-86.0 QB ALA 61 - HA ARG 108 far 0 75 0 - 8.1-17.9 HB3 ARG 103 - HA GLN 407 far 0 69 0 - 8.2-89.6 HG LEU 96 - HA ALA 361 far 0 85 0 - 8.4-90.2 HB3 PRO 112 - HA ARG 408 far 0 63 0 - 8.7-87.1 HG LEU 96 - HA ALA 61 far 0 85 0 - 8.8-15.5 HB3 GLU 113 - HA ALA 61 far 0 71 0 - 9.0-14.6 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.0-12.9 HB2 ARG 74 - HA GLN 407 far 0 57 0 - 9.3-72.1 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 9.4-90.3 HG LEU 96 - HA GLN 407 far 0 78 0 - 9.6-88.0 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 9.8-92.2 HG LEU 96 - HA GLN 107 far 0 78 0 - 10.0-15.1 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 61 poor 18 68 35 74 3.5-7.0 2.1/1600=36, 8150/1601=28, ~894=18, ~1763=14...(8) HB2 SER 111 - QB ALA 61 far 0 99 0 - 6.4-11.8 HA ARG 108 - QB ALA 61 far 0 100 0 - 8.1-17.9 HA ARG 123 - QB ALA 61 far 0 97 0 - 9.9-16.2 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 18 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.3-3.0 2.9=100 HG LEU 89 - HA LEU 62 far 2 81 3 - 3.9-12.6 HG2 ARG 70 - HA LEU 45 far 2 79 3 - 2.9-17.8 QB LEU 84 - HA LEU 62 far 0 100 0 - 5.7-15.5 HB2 LEU 86 - HA LEU 62 far 0 96 0 - 6.4-16.2 HG LEU 89 - HA LEU 362 far 0 81 0 - 6.8-89.8 QD LYS 80 - HA LEU 62 far 0 97 0 - 7.2-20.7 HB2 LEU 86 - HA LEU 45 far 0 75 0 - 7.9-16.7 HG2 ARG 70 - HA LEU 62 far 0 99 0 - 8.0-15.8 QE MET 83 - HA LEU 45 far 0 60 0 - 8.2-14.9 QD LYS 80 - HA LEU 45 far 0 76 0 - 8.5-19.1 HB2 LEU 86 - HA LEU 362 far 0 96 0 - 9.4-84.3 QE MET 83 - HA LEU 62 far 0 81 0 - 9.5-15.4 QB LEU 84 - HA LEU 45 far 0 82 0 - 9.5-15.1 QB LEU 84 - HA LEU 362 far 0 100 0 - 9.6-65.8 HG LEU 89 - HA LEU 45 far 0 60 0 - 9.6-20.4 HG3 PRO 109 - HA LEU 62 far 0 100 0 - 9.7-16.1 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 7 assignments used, quality = 1.00: * HG LEU 62 + HA LEU 62 OK 100 100 100 100 2.6-4.0 2.1/147=63, 884/3.0=57, 4.3=50, 150/3.0=31...(20) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-3.0 2.9=100 QB ALA 115 - HA LEU 62 far 0 96 0 - 5.5-8.3 QB ALA 115 - HA LEU 362 far 0 96 0 - 8.9-54.4 HB3 LEU 93 - HA LEU 362 far 0 73 0 - 9.2-89.6 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.5-4.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.6-3.1 3.9=69, 888/3.0=50, 2.1/145=38, 2311/3.6=35...(35) HB3 ARG 44 - HA LEU 45 poor 20 79 25 - 4.0-5.7 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 5.4-11.8 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 8.3-11.8 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 16 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.7-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.3-3.0 2.9=100 HA GLU 113 + HB2 LEU 62 OK 41 89 53 88 2.1-9.8 3837/3.1=42, 8156/3.1=23, ~1274=18, ~1275=17...(13) HA GLU 113 - HB2 LEU 362 far 2 89 3 - 4.2-90.7 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 5.5-12.5 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 6.0-9.2 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 7.2-87.4 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 7.3-11.7 HA LEU 93 - HB2 LEU 362 far 0 60 0 - 7.9-88.5 HA VAL 104 - HB2 LEU 362 far 0 90 0 - 8.7-84.5 HA2 GLY 94 - HB2 LEU 45 far 0 73 0 - 8.8-27.4 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 9.1-14.4 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 9.4-13.7 HA2 GLY 94 - HB2 LEU 345 far 0 73 0 - 9.8-77.8 HA LEU 84 - HB2 LEU 62 far 0 87 0 - 10.0-14.5 HA3 GLY 94 - HB2 LEU 45 far 0 99 0 - 10.0-28.2 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.3-2.7 3.0=90, 884/883=38, 145/3.0=21, ~147=17...(15) QB ALA 115 - HB2 LEU 62 far 2 96 3 - 4.3-7.4 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 6.4-13.9 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 7.3-55.9 HB3 LEU 93 - HB2 LEU 362 far 0 73 0 - 10.0-87.2 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.6-3.2 3.1=100 HB3 ARG 44 + HB2 LEU 45 OK 24 98 28 90 3.6-6.1 3.6/1818=47, 4.6/685=36, 6.6/1875=20, 6.9=18...(12) QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 6.2-12.2 QD1 LEU 73 - HB2 LEU 362 far 0 100 0 - 8.8-49.6 QD1 LEU 73 - HB2 LEU 62 far 0 100 0 - 8.9-12.6 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 117 - HA ALA 63 far 0 65 0 - 6.3-12.4 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 7.0-14.0 HB3 ARG 78 - HA ALA 363 far 0 81 0 - 8.0-84.5 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 2 out of 16 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLN 64 + QB ALA 63 OK 69 85 100 82 3.6-4.0 3.0/911=33, 2062=24, 3.7/2321=20, 3.6/934=19...(14) HA GLU 114 - QB ALA 117 poor 18 55 68 48 2.3-5.3 577/2.9=26, 2062=15, 3874/983=8, 3872/3.6=5 HD2 PRO 58 - QB ALA 117 far 1 59 3 - 3.6-8.1 HA GLU 114 - QB ALA 417 far 0 55 0 - 5.1-56.9 HA GLU 114 - QB ALA 63 far 0 93 0 - 6.0-12.1 HA ALA 63 - QB ALA 117 far 0 64 0 - 6.3-12.4 HA TYR 52 - QB ALA 63 far 0 100 0 - 6.7-9.3 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 6.7-9.7 HA GLU 85 - QB ALA 63 far 0 63 0 - 6.7-15.1 HA GLU 85 - QB ALA 363 far 0 63 0 - 6.7-57.0 HA GLU 85 - QB ALA 417 far 0 33 0 - 7.8-49.0 HA TYR 52 - QB ALA 117 far 0 64 0 - 9.0-13.0 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 9.3-58.3 HA GLN 64 - QB ALA 117 far 0 48 0 - 9.5-15.7 HA GLU 85 - QB ALA 117 far 0 33 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 63 + QB ALA 63 OK 100 100 - 100 QB ALA 117 + QB ALA 117 OK 35 35 - 100 Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 64 + HA GLN 64 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 53 53 - 100 Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A): 1 out of 14 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 poor 14 60 35 66 1.9-6.3 1.8/2454=29, 2.5/2466=25, 2453=22, 5.2/214=11...(6) QG GLU 54 - HA TYR 52 far 0 53 0 - 4.7-7.2 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 4.8-10.3 QG GLU 54 - HA GLN 64 far 0 85 0 - 6.0-15.2 HB2 LEU 89 - HA GLN 64 far 0 89 0 - 6.4-16.8 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 6.6-85.0 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 6.8-9.5 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 7.0-23.0 HG3 GLU 67 - HA TYR 52 far 0 35 0 - 7.5-14.5 HB2 LEU 89 - HA TYR 52 far 0 56 0 - 7.9-16.4 HB VAL 119 - HA TYR 52 far 0 62 0 - 8.0-10.5 HG3 GLU 85 - HA GLN 64 far 0 73 0 - 9.5-20.7 HB2 LEU 89 - HA TYR 352 far 0 56 0 - 9.7-90.3 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.56 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.4-3.6 3.7=90, 1.8/1339=78, 907/3.0=57, 3.0/1340=38...(19) HG2 GLN 64 - HA TYR 52 far 2 71 3 - 4.8-8.6 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 6.8-16.3 QB PRO 40 - HA GLN 64 far 0 97 0 - 7.2-16.0 HA ARG 44 - HA GLN 64 far 0 99 0 - 8.9-15.1 HB3 ASP 120 - HA TYR 52 far 0 68 0 - 9.3-15.0 Violated in 3 structures by 0.01 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA TYR 52 - HB2 GLN 64 far 6 85 8 - 4.8-10.3 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 5.3-9.0 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.8-6.6 HD2 PRO 112 - HB2 GLN 64 far 0 95 0 - 9.4-14.6 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 2.3-3.0 3.0=100 QB PRO 40 - HB2 GLN 64 far 0 97 0 - 8.1-16.4 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 8.3-17.0 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 8.6-15.0 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 QB ARG 46 - HA LEU 65 far 4 78 5 - 5.0-9.7 HB3 GLU 113 - HA LEU 65 far 0 63 0 - 9.3-14.7 HB2 GLU 53 - HA LEU 65 far 0 65 0 - 9.5-14.1 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 5 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HA LEU 65 far 2 90 3 - 2.1-15.6 HB3 LEU 89 - HA LEU 365 far 0 90 0 - 8.5-91.0 HB3 LEU 86 - HA LEU 65 far 0 97 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.8-3.8 3.7=100 QD2 LEU 68 + HA LEU 65 OK 83 98 93 91 1.6-6.4 2.1/2378=73, 2530/2386=33, 178/3.0=12, 172/3.0=10...(10) QD2 LEU 87 - HA LEU 65 far 6 76 8 - 2.5-11.3 QD2 LEU 87 - HA LEU 365 far 0 76 0 - 9.3-58.0 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.74 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 2.0-4.0 4.0=83, 2.1/793=77, 936/3.0=56, 946/3.6=43...(23) QD1 LEU 87 - HA LEU 65 far 7 93 8 - 4.0-13.2 QD2 LEU 89 - HA LEU 65 far 2 90 3 - 3.9-11.7 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 6.4-14.9 QD1 LEU 87 - HA LEU 365 far 0 93 0 - 7.3-56.1 QD2 LEU 89 - HA LEU 365 far 0 90 0 - 8.2-56.0 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 8.3-12.3 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 8.9-58.6 Violated in 12 structures by 0.11 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.7-3.9 793=100, 2.1/167=64, 937/3.0=49, 2404/2386=35...(20) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 8.7-13.6 Violated in 6 structures by 0.07 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 - 5.1-14.6 HA LEU 89 - HB2 LEU 365 far 2 87 3 - 4.1-90.1 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.2-12.5 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 7 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 2 90 3 - 4.9-12.8 HB3 LEU 89 - HB2 LEU 365 far 0 90 0 - 5.7-92.2 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 6.6-14.5 HB3 LEU 93 - HB2 LEU 365 far 0 83 0 - 9.7-88.7 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 68 + HB2 LEU 65 OK 22 98 25 89 2.8-7.4 ~2485=39, ~2378=39, 166/3.0=29, 178/1.8=17...(12) QD2 LEU 87 - HB2 LEU 65 far 13 76 18 - 2.7-10.7 QD2 LEU 87 - HB2 LEU 365 far 0 76 0 - 7.9-57.2 QG2 VAL 119 - HB2 LEU 65 far 0 99 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 87 - HB2 LEU 65 far 9 93 10 - 2.0-11.5 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 5.5-13.7 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 5.8-11.2 QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 5.9-57.1 QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 6.4-55.2 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 8.0-13.2 QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 8.4-57.8 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 1.9-3.1 3.1=100 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 8.1-14.4 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.28 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 89 - HB3 LEU 65 far 9 87 10 - 4.6-14.9 HA LEU 89 - HB3 LEU 365 far 2 87 3 - 4.8-89.9 HA ALA 116 - HB3 LEU 65 far 0 99 0 - 7.9-12.0 QD PRO 38 - HB3 LEU 65 far 0 97 0 - 10.0-19.9 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 7 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 6.2-10.7 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 7.1-15.1 HB2 LEU 93 - HB3 LEU 365 far 0 90 0 - 8.5-89.6 HB2 GLU 53 - HB3 LEU 65 far 0 65 0 - 8.8-14.1 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 9.0-12.5 HB3 GLU 81 - HB3 LEU 65 far 0 99 0 - 9.1-21.1 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): 2 out of 6 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 68 + HB3 LEU 65 OK 27 98 30 93 2.9-7.8 2530/302=39, ~2485=38, ~2378=38, 166/3.0=29...(11) QD2 LEU 87 - HB3 LEU 65 far 13 76 18 - 3.8-10.0 QD2 LEU 87 - HB3 LEU 365 far 0 76 0 - 7.5-56.0 QG2 VAL 119 - HB3 LEU 65 far 0 99 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 87 - HB3 LEU 65 far 5 93 5 - 3.2-11.8 QD1 LEU 84 - HB3 LEU 65 far 2 93 3 - 5.0-13.5 QD2 LEU 89 - HB3 LEU 65 far 2 90 3 - 5.3-10.4 QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 6.3-56.8 QD1 LEU 87 - HB3 LEU 365 far 0 93 0 - 6.3-54.0 QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 8.0-56.6 QD2 LEU 45 - HB3 LEU 65 far 0 73 0 - 8.5-13.0 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 1.9-3.2 3.1=100 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 8.3-14.9 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 12 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100 QB ARG 66 - HA GLU 113 poor 8 58 35 40 2.2-13.1 8302/8304=15, 185=9, 3147/2430=6, 8209/8156=5...(7) HB3 PRO 109 - HA GLU 113 far 1 34 3 - 4.3-9.2 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 5.9-16.5 HB2 LYS 80 - HA GLU 113 far 0 51 0 - 6.2-20.3 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 6.4-16.4 HB3 PRO 109 - HA ARG 66 far 0 71 0 - 6.8-15.7 HG2 GLN 91 - HA ARG 366 far 0 76 0 - 6.9-90.3 HG LEU 96 - HA GLU 113 far 0 50 0 - 7.3-13.7 HG LEU 96 - HA GLU 413 far 0 50 0 - 7.9-90.6 QB ARG 66 - HA GLU 413 far 0 58 0 - 9.2-65.3 HG LEU 96 - HA ARG 66 far 0 95 0 - 9.6-18.5 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 13 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.3-3.3 3.4=100 QG ARG 66 - HA GLU 113 poor 9 58 45 36 2.1-14.5 2.1/185=10, 2417=9, 2.5/1289=8, 2.5/1290=8...(6) QB ALA 43 - HA ARG 66 far 0 87 0 - 6.2-8.7 QG ARG 74 - HA ARG 66 far 0 100 0 - 6.9-13.1 QB ALA 95 - HA ARG 66 far 0 81 0 - 7.3-16.1 QG ARG 74 - HA GLU 113 far 0 57 0 - 7.5-18.4 QG ARG 48 - HA ARG 66 far 0 65 0 - 8.0-12.6 QB ALA 95 - HA GLU 113 far 0 40 0 - 8.7-12.2 QB ALA 95 - HA ARG 366 far 0 81 0 - 9.4-54.9 QG ARG 66 - HA GLU 413 far 0 58 0 - 9.8-66.0 QB ALA 95 - HA GLU 413 far 0 40 0 - 9.9-56.9 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 11 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 1.9-5.2 5.3=70, 940/3.0=67, 949/3.6=53, ~942=48...(19) HA CYS 69 + HA ARG 66 OK 59 65 95 95 4.2-7.3 3.0/2541=67, 3.0/2546=63, 2.9/8158=24, 6.4/2446=24...(9) HD2 ARG 66 - HA GLU 113 poor 19 58 60 54 2.0-15.7 1290=15, 1.8/1289=14, 3.2/185=11, 2277/8304=10...(8) HB2 PHE 92 - HA ARG 66 far 9 95 10 - 6.1-15.3 HB2 PHE 92 - HA GLU 113 far 1 50 3 - 5.4-9.5 HB2 PHE 92 - HA GLU 413 far 1 50 3 - 6.2-88.1 HE2 LYS 80 - HA GLU 113 far 0 55 0 - 7.5-19.2 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 7.7-18.1 HA CYS 69 - HA GLU 113 far 0 31 0 - 7.9-17.3 HD2 ARG 78 - HA GLU 113 far 0 32 0 - 8.6-18.5 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 8.6-86.1 Violated in 0 structures by 0.00 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 4 out of 11 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100 HA LEU 62 + QB ARG 66 OK 43 85 58 89 2.8-6.9 3.9/8302=43, 211/941=25, 3.9/8209=23, 2417/2.1=13...(16) HD3 PRO 112 + QB ARG 66 OK 29 99 43 70 3.1-11.8 8202/3147=26, 8234/2425=16, 8304/8302=11, ~3780=11...(14) HA GLU 113 + QB ARG 66 OK 27 100 40 69 2.2-13.1 3837/8302=42, 3845/3147=19, 8156/8209=12, 182=7...(7) HA2 GLY 110 - QB ARG 66 far 4 85 5 - 4.1-14.4 HA LYS 80 - QB ARG 66 far 2 97 3 - 3.8-13.3 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 7.0-67.6 HA GLU 113 - QB ARG 366 far 0 100 0 - 9.2-65.3 HD3 PRO 58 - QB ARG 66 far 0 92 0 - 9.4-14.0 HA LYS 80 - QB ARG 366 far 0 97 0 - 9.6-70.0 HA VAL 104 - QB ARG 66 far 0 100 0 - 9.8-18.5 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 9 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-2.1 2.1=100 QG ARG 74 - QB ARG 66 far 0 100 0 - 6.1-13.2 QB ALA 95 - QB ARG 66 far 0 81 0 - 7.0-12.9 QB ALA 43 - QB ARG 66 far 0 87 0 - 7.0-9.2 QG ARG 48 - QB ARG 366 far 0 65 0 - 8.5-44.9 QG ARG 48 - QB ARG 66 far 0 65 0 - 8.6-12.8 QB ALA 95 - QB ARG 366 far 0 81 0 - 9.2-39.2 HG12 ILE 100 - QB ARG 66 far 0 93 0 - 10.0-19.4 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-3.2 3.2=100 HE2 LYS 80 - QB ARG 66 far 2 99 3 - 5.0-16.5 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 5.4-12.4 HA CYS 69 - QB ARG 66 far 0 65 0 - 5.4-7.7 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 8.2-67.3 HD2 ARG 78 - QB ARG 366 far 0 68 0 - 8.5-65.6 HD2 ARG 78 - QB ARG 66 far 0 68 0 - 9.0-15.8 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.32 A): 2 out of 8 assignments used, quality = 0.99: * HG2 GLU 67 + HA GLU 67 OK 98 100 100 98 2.0-4.0 1.8/191=63, 1363=58, 950/3.0=46, 2477/3.6=27...(10) HG3 GLU 60 + HA GLU 60 OK 70 70 100 99 2.7-3.8 3.7=73, 1.8/2227=64, 2239/3.0=33, ~138=31...(16) HG2 GLU 85 - HA GLU 367 far 0 90 0 - 5.0-91.5 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.2-8.7 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 7.3-12.2 HG2 GLU 85 - HA GLU 67 far 0 90 0 - 8.1-18.2 HG2 GLU 76 - HA GLU 67 far 0 95 0 - 8.7-19.5 HG2 GLU 114 - HA GLU 67 far 0 90 0 - 8.8-18.8 Violated in 2 structures by 0.01 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 1 out of 17 assignments used, quality = 0.99: * HG3 GLU 67 + HA GLU 67 OK 99 100 100 99 2.1-3.7 1364=71, 1.8/1363=62, 2468/3.0=47, ~950=33...(11) HG3 GLU 113 - HA GLU 67 far 3 57 5 - 4.6-17.7 QG GLU 54 - HA GLU 60 far 2 86 3 - 5.0-11.6 HB2 GLN 64 - HA GLU 60 far 1 49 3 - 3.3-8.5 HG2 PRO 40 - HA GLU 67 far 0 95 0 - 5.3-17.2 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 5.5-16.5 HG3 GLU 113 - HA GLU 360 far 0 47 0 - 6.4-91.5 HG3 GLU 85 - HA GLU 367 far 0 100 0 - 6.6-92.4 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 6.7-8.6 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 6.9-9.1 HB2 LEU 89 - HA GLU 67 far 0 96 0 - 7.1-17.6 HG3 GLU 76 - HA GLU 67 far 0 57 0 - 7.8-20.8 HB2 LEU 89 - HA GLU 60 far 0 84 0 - 8.1-18.8 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 8.4-12.6 HG3 GLU 114 - HA GLU 67 far 0 90 0 - 8.7-19.2 HG3 GLU 85 - HA GLU 67 far 0 100 0 - 9.2-17.1 HB VAL 119 - HA GLU 60 far 0 78 0 - 9.9-13.6 Violated in 3 structures by 0.01 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 6 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 45 78 85 67 2.1-7.2 3.1/2516=37, 2.5/2488=35, 2506/196=13, 987/3.6=5 QG GLU 90 - HA LEU 68 far 0 76 0 - 6.6-15.2 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 6.8-12.3 HG3 MET 83 - HA LEU 68 far 0 95 0 - 9.3-15.1 QG GLU 90 - HA LEU 368 far 0 76 0 - 9.6-68.9 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.5-4.3 3.7=100 QG PRO 38 - HA LEU 68 far 0 99 0 - 5.6-14.7 HB2 GLU 81 - HA LEU 68 far 0 68 0 - 7.8-19.8 HB2 GLU 41 - HA LEU 68 far 0 96 0 - 8.2-14.8 HB2 GLU 113 - HA LEU 68 far 0 76 0 - 8.7-17.0 HB2 GLU 81 - HA LEU 368 far 0 68 0 - 9.9-90.2 Violated in 4 structures by 0.10 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 2.9-4.0 3.9=81, 2.1/196=78, 971/2.9=55, 2515/3.6=43...(14) Violated in 3 structures by 0.03 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 3 assignments used, quality = 0.99: * QD2 LEU 68 + HA LEU 68 OK 99 100 100 99 1.7-3.6 809=67, 2.1/195=55, 970/2.9=46, 2535/3.6=36...(16) HG LEU 65 - HA LEU 68 far 0 98 0 - 6.8-9.1 Violated in 6 structures by 0.07 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 43 + HB2 LEU 68 OK 59 83 73 98 2.5-7.2 1582/3.1=56, ~2504=50, ~1528=48, ~1633=45...(8) HA ALA 42 - HB2 LEU 68 far 0 99 0 - 7.3-11.2 HA2 GLY 39 - HB2 LEU 68 far 0 100 0 - 7.5-14.2 HA GLU 85 - HB2 LEU 368 far 0 99 0 - 9.0-87.6 HA GLU 85 - HB2 LEU 68 far 0 99 0 - 9.1-15.6 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 5 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 - 6.5-16.0 HB2 GLU 113 - HB2 LEU 68 far 0 76 0 - 8.4-17.8 HB2 GLU 81 - HB2 LEU 68 far 0 68 0 - 8.7-20.7 HB2 GLU 41 - HB2 LEU 68 far 0 96 0 - 9.4-13.8 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 1.9-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 17 98 18 - 4.5-8.1 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 5 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 44 - HA CYS 69 lone 4 99 35 12 3.0-10.6 186/2538=8, ~1826=3, 312/2538=1 HG2 MET 83 - HA CYS 69 far 2 99 3 - 5.0-12.6 HB3 PHE 50 - HA CYS 69 far 2 95 3 - 5.3-10.3 HG2 MET 83 - HA CYS 369 far 0 99 0 - 9.2-90.7 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 112 - HA CYS 69 far 2 63 3 - 5.2-13.1 HG3 GLN 64 - HA CYS 69 far 0 68 0 - 8.8-13.7 HG2 PRO 112 - HA CYS 369 far 0 63 0 - 9.3-83.0 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 6 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 7 65 10 - 4.8-9.5 HB2 PHE 92 - HB2 CYS 69 far 2 93 3 - 5.2-15.4 HD3 ARG 108 - HB2 CYS 69 far 0 60 0 - 7.1-19.7 HD3 ARG 108 - HB2 CYS 369 far 0 60 0 - 8.7-82.9 HB2 PHE 92 - HB2 CYS 369 far 0 93 0 - 9.3-84.0 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 5 63 8 - 3.0-11.9 HG2 PRO 112 - HB2 CYS 369 far 0 63 0 - 7.5-85.2 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 8.6-13.5 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 5 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 8 65 13 - 4.1-8.9 HB2 PHE 92 - HB3 CYS 69 far 2 93 3 - 5.0-16.1 HD3 ARG 108 - HB3 CYS 69 far 0 60 0 - 8.0-19.9 HB2 PHE 92 - HB3 CYS 369 far 0 93 0 - 8.8-84.4 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 5 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 7 99 8 - 4.3-12.1 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 5.1-11.4 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.2-10.3 HG2 MET 83 - HB3 CYS 369 far 0 99 0 - 9.1-90.7 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 2 out of 7 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 QG PRO 75 + HA ARG 70 OK 33 99 40 84 2.4-9.4 2.2/2688=43, 2.2/2687=43, 995/314=15, 2580/3.9=13...(9) QB GLU 76 - HA ARG 70 far 0 96 0 - 5.6-14.1 HB2 PRO 109 - HA ARG 70 far 0 96 0 - 6.2-22.4 QB GLN 82 - HA ARG 70 far 0 83 0 - 6.6-10.9 QB GLN 82 - HA ARG 370 far 0 83 0 - 7.2-68.5 HG LEU 93 - HA ARG 70 far 0 87 0 - 9.1-21.2 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 2.0-3.8 3.9=83, 1.8/1193=71, ~2581=50, 2572/2996=48...(17) ?HB3 LEU 73 - HA ARG 70 poor 18 59 80 38 2.2-7.9 997/314=22, 2678/2688=11, 2682/2687=10 HB2 ARG 44 - HA ARG 70 far 2 68 3 - 5.0-12.9 QG ARG 108 - HA ARG 70 far 0 100 0 - 6.1-21.9 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 6.4-9.0 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 6.8-13.8 QB ALA 63 - HA ARG 70 far 0 81 0 - 8.8-12.0 Violated in 3 structures by 0.03 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.3-4.8 3.0/1193=56, 3.0/213=49, 1.8/1188=45, 2570/2996=41...(18) HA LEU 73 + HA ARG 70 OK 55 99 60 92 4.6-7.0 3.6/314=47, 3.0/319=44, 2.9/1904=28, 2.9/1905=17...(14) QD ARG 46 - HA ARG 70 far 0 68 0 - 7.6-12.5 Violated in 12 structures by 0.14 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 HD3 PRO 109 - QB ARG 70 far 0 89 0 - 7.3-22.0 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 11 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - QB ARG 70 poor 15 59 25 - 4.1-9.1 HB3 LEU 68 - QB ARG 70 far 2 95 3 - 4.8-7.4 HB2 ARG 44 - QB ARG 70 far 2 68 3 - 3.7-12.6 QB ALA 63 - QB ARG 70 far 0 81 0 - 5.9-10.7 QG ARG 108 - QB ARG 70 far 0 100 0 - 5.9-18.7 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 7.3-14.1 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 7.5-11.7 HB3 ARG 78 - QB ARG 370 far 0 100 0 - 9.0-68.3 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 9.0-18.2 QB ALA 117 - QB ARG 70 far 0 99 0 - 9.3-16.6 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 21 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLU 85 - HA GLN 82 poor 19 45 85 50 1.9-5.7 ~1057=15, 4.0/381=14, 3042/3.0=13, 3.3/385=11...(7) QB GLU 114 - HA GLN 82 far 2 32 5 - 3.8-15.1 QB GLU 114 - HA GLN 382 far 1 32 3 - 4.2-61.2 HG3 MET 83 - HA GLN 82 far 0 56 0 - 4.9-7.5 QB GLU 67 - HA GLN 71 far 0 85 0 - 5.5-10.4 QG GLU 90 - HA GLN 71 far 0 100 0 - 5.5-16.7 QB GLU 85 - HA GLN 382 far 0 45 0 - 6.5-69.8 HG3 MET 83 - HA GLN 371 far 0 98 0 - 6.7-89.0 HG3 MET 83 - HA GLN 71 far 0 98 0 - 6.7-12.0 QG GLU 90 - HA GLN 82 far 0 59 0 - 6.7-12.4 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 6.7-8.7 QG GLU 90 - HA GLN 371 far 0 100 0 - 8.4-65.5 QG GLU 90 - HA GLN 382 far 0 59 0 - 8.7-69.2 QB GLU 85 - HA GLN 371 far 0 87 0 - 8.8-63.3 HG3 MET 83 - HA GLN 382 far 0 56 0 - 9.3-86.1 QB GLN 71 - HA GLN 382 far 0 59 0 - 9.3-67.1 QB GLU 67 - HA GLN 82 far 0 44 0 - 9.5-17.1 QB GLU 114 - HA GLN 71 far 0 65 0 - 9.6-20.8 QB GLU 67 - HA GLN 382 far 0 44 0 - 9.7-72.1 HB2 LEU 118 - HA GLN 382 far 0 43 0 - 9.9-76.5 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.4-3.9 1355=100, 271/2.9=59, 1.8/1348=54, 2622/3.6=34...(8) HA ARG 44 - HA GLN 71 far 0 65 0 - 6.6-11.7 HA ARG 44 - HA GLN 82 far 0 32 0 - 9.6-18.1 HG2 GLN 71 - HA GLN 382 far 0 59 0 - 9.8-89.3 Violated in 8 structures by 0.07 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 17 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLN 91 - QB GLN 71 far 2 98 3 - 3.6-19.8 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 6.1-11.5 HA PHE 92 - QB GLN 71 far 0 93 0 - 6.5-22.2 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 6.5-19.2 HA ARG 46 - QB GLN 71 far 0 100 0 - 7.4-11.8 HA PRO 112 - HB3 GLN 64 far 0 91 0 - 8.1-19.0 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 8.2-10.5 HA PHE 92 - HB3 GLN 364 far 0 80 0 - 8.6-93.1 HA GLN 105 - QB GLN 71 far 0 100 0 - 8.6-24.5 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 9.1-16.9 HB3 SER 79 - QB GLN 71 far 0 87 0 - 9.1-15.3 HB3 SER 111 - QB GLN 71 far 0 92 0 - 9.1-18.3 HA GLN 82 - QB GLN 371 far 0 68 0 - 9.3-67.1 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 9.3-15.4 HA PRO 112 - QB GLN 71 far 0 100 0 - 9.6-17.6 QA GLY 106 - QB GLN 71 far 0 65 0 - 9.8-24.8 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLN 71 + QB GLN 71 OK 100 100 - 100 HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.5-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 2 65 3 - 4.5-10.2 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.4-17.5 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 9.1-15.4 HG2 GLN 64 - QB GLN 71 far 0 83 0 - 10.0-15.7 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 6 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-3.0 3.0=100 QB PRO 40 + HA TRP 72 OK 40 65 85 71 1.8-13.2 1567/50=27, 230/3.0=17, 1629/1632=17, 695/693=9...(12) HA ARG 44 - HA TRP 72 far 6 57 10 - 3.2-9.9 HB2 ASP 37 - HA TRP 72 far 3 60 5 - 5.0-20.8 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 6.6-18.8 QB TYR 52 - HA TRP 72 far 0 81 0 - 9.6-19.6 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 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100 Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.82 A): 2 out of 6 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 37 65 83 68 1.8-11.2 1567/3.9=24, 227/3.0=15, ~1552=10, 1629/2635=10...(11) HA ARG 44 - HB2 TRP 72 poor 14 57 25 - 3.1-9.0 HB2 ASP 37 - HB2 TRP 72 far 2 60 3 - 5.1-19.6 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 7.5-20.1 QB TYR 52 - HB2 TRP 72 far 0 81 0 - 8.8-18.9 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.2-3.0 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 3 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-3.0 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 89 92 100 97 2.2-3.0 239=46, 752/3.0=43, 1920/4.1=38, 243/1783=38...(10) QB ALA 116 - HA LEU 373 far 0 97 0 - 9.7-44.9 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 7 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.1-3.9 4.3=93, 2.1/1783=89, 1896/2.9=64, 1936/3.0=62...(39) ?HB3 LEU 73 + HA LEU 73 OK 92 98 100 95 2.2-3.0 754/3.0=44, 1931/1783=41, 8277/4.1=38, 241/2.9=29...(10) QD1 LEU 89 - HA LEU 73 far 4 73 5 - 4.6-13.5 QD2 LEU 93 - HA LEU 73 far 0 99 0 - 6.4-17.4 QD1 LEU 89 - HA LEU 373 far 0 73 0 - 7.5-48.7 QD2 LEU 93 - HA LEU 373 far 0 99 0 - 7.6-45.9 QD1 LEU 45 - HA LEU 73 far 0 63 0 - 7.7-14.2 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 5 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 2.7-4.1 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 27 39 100 67 2.2-3.0 1777/1783=21, 755/3.0=18, 1002/3.6=15, 1915/4.3=14...(11) HB3 ARG 44 - HA LEU 73 far 5 93 5 - 5.6-12.0 QD2 LEU 62 - HA LEU 73 far 0 100 0 - 8.0-14.2 QD1 LEU 73 - HA LEU 373 far 0 100 0 - 8.3-55.9 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 2 assignments used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 1.6-4.1 1783=100, 3068/3061=50, 106/3.0=48, 1781/2.9=48...(37) QD2 LEU 73 - HA LEU 373 far 0 99 0 - 9.7-56.6 Violated in 8 structures by 0.14 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 90 92 100 98 2.2-3.0 235=47, 3.0/752=45, 1783/243=40, 4.1/1920=40...(11) HD2 ARG 70 -?HB3 LEU 73 far 16 89 18 - 4.3-9.7 HD2 ARG 70 - HB2 LEU 73 far 10 99 10 - 2.7-9.6 QD ARG 46 - HB2 LEU 73 far 0 85 0 - 8.2-14.4 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 12 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 91 98 100 93 1.8-1.8 1931/3.1=41, 8277/3.1=41, 236/2.9=39, 754/4.0=37...(10) HG LEU 73 +?HB3 LEU 73 OK 87 92 100 95 2.3-3.0 2.1/1920=44, 1910=44, 2.1/243=40, 1936/752=34...(10) QD1 LEU 89 - HB2 LEU 73 far 2 73 3 - 5.2-12.6 QD1 LEU 89 -?HB3 LEU 73 far 2 62 3 - 5.2-12.4 QD1 LEU 45 - HB2 LEU 73 far 0 63 0 - 6.0-14.1 QD2 LEU 93 - HB2 LEU 73 far 0 99 0 - 7.4-17.1 QD1 LEU 89 - HB2 LEU 373 far 0 73 0 - 9.3-50.2 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 10 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 89 92 100 97 1.9-3.2 1920=46, 2.1/243=41, 2.1/1910=40, 1928/752=38...(12) ?HB3 LEU 73 + HB2 LEU 73 OK 26 39 100 65 1.8-1.8 1777/3.1=21, 237/2.9=16, 1915/3.0=15, 755/4.0=14...(10) HB3 ARG 44 -?HB3 LEU 73 far 10 82 13 - 4.5-12.0 HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 5.6-12.3 QD2 LEU 62 - HB2 LEU 73 far 0 100 0 - 7.5-12.9 QD1 LEU 73 - HB2 LEU 373 far 0 100 0 - 7.7-57.3 QD2 LEU 62 - HB2 LEU 373 far 0 100 0 - 10.0-49.8 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 1.9-3.2 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 87 89 100 97 1.9-3.1 2.1/1920=46, 2.1/1910=43, 106/752=40, 1783/235=39...(11) QD2 LEU 73 - HB2 LEU 373 far 0 99 0 - 8.9-58.0 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 9 assignments used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 PRO 40 - HA PRO 75 far 2 78 3 - 2.4-20.1 HG2 PRO 109 - HA PRO 375 far 0 89 0 - 5.4-77.1 QB GLU 114 - HA PRO 75 far 0 71 0 - 5.5-18.1 QB PRO 75 - HA PRO 375 far 0 100 0 - 6.9-66.5 HB2 PRO 112 - HA PRO 75 far 0 98 0 - 7.5-16.1 HG2 PRO 109 - HA PRO 75 far 0 89 0 - 7.6-24.1 HB3 PRO 38 - HA PRO 75 far 0 98 0 - 8.9-21.8 QB GLN 105 - HA PRO 75 far 0 99 0 - 9.3-24.5 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 2 out of 12 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 76 + HA PRO 75 OK 82 100 95 87 4.0-5.6 5.5=41, 1731/2694=30, ~2719=21, 6.3/2714=16...(11) QB ARG 70 - HA PRO 75 poor 18 99 23 82 4.3-13.6 2573/3007=37, 1010/3.6=20, 2685/3.6=16, 2098/5.9=14...(14) QB GLN 82 - HA PRO 75 far 14 96 15 - 3.9-9.7 HB2 GLU 81 - HA PRO 75 far 11 65 18 - 1.8-14.1 HB2 PRO 109 - HA PRO 375 far 2 100 3 - 5.0-77.5 HB2 PRO 109 - HA PRO 75 far 2 100 3 - 5.3-22.3 HB2 GLU 81 - HA PRO 375 far 0 65 0 - 6.4-89.0 QG PRO 75 - HA PRO 375 far 0 100 0 - 6.8-66.5 QB GLN 82 - HA PRO 375 far 0 96 0 - 8.5-67.0 HG LEU 93 - HA PRO 75 far 0 97 0 - 8.9-22.1 QB ARG 70 - HA PRO 375 far 0 99 0 - 9.8-65.3 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 4 assignments used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA GLN 107 - QB PRO 375 far 0 78 0 - 6.2-58.9 HA GLN 107 - QB PRO 75 far 0 78 0 - 6.4-23.4 HA PRO 75 - QB PRO 375 far 0 100 0 - 6.9-66.5 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 15 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB GLU 76 - QB PRO 75 far 15 100 15 - 3.0-5.5 HB2 GLU 81 - QB PRO 75 far 7 65 10 - 2.6-12.2 HB2 PRO 109 - QB PRO 375 far 2 100 3 - 2.3-59.5 HB2 PRO 109 - QB PRO 75 far 2 100 3 - 3.9-19.7 QB ARG 70 - QB PRO 75 far 2 99 3 - 3.6-11.5 QB GLN 82 - QB PRO 75 far 0 96 0 - 4.2-8.7 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 4.4-69.8 QG PRO 75 - QB PRO 375 far 0 100 0 - 6.0-48.9 HG LEU 93 - QB PRO 75 far 0 97 0 - 7.6-18.2 QB GLN 82 - QB PRO 375 far 0 96 0 - 7.7-49.8 QB GLU 76 - QB PRO 375 far 0 100 0 - 7.9-47.3 HB VAL 104 - QB PRO 75 far 0 81 0 - 9.3-23.5 QB ARG 70 - QB PRO 375 far 0 99 0 - 9.4-45.8 HG LEU 93 - QB PRO 375 far 0 97 0 - 9.6-65.3 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): 2 out of 10 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 QG PRO 75 + HA GLU 76 OK 28 100 43 66 3.9-5.0 2719/3.0=20, ~310=14, ~2705=11, 6.0=11...(11) HB2 GLU 81 - HA GLU 76 far 9 76 13 - 3.0-14.1 HB2 PRO 109 - HA GLU 76 far 5 100 5 - 2.4-26.3 QB GLN 82 - HA GLU 76 far 5 99 5 - 3.3-11.6 HB2 PRO 109 - HA GLU 376 far 0 100 0 - 5.3-77.7 HB2 GLU 113 - HA GLU 76 far 0 68 0 - 5.7-18.6 QB ARG 70 - HA GLU 76 far 0 96 0 - 6.0-14.7 QG PRO 75 - HA GLU 376 far 0 100 0 - 6.1-66.6 QB ARG 70 - HA GLU 376 far 0 96 0 - 9.7-63.2 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 5 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 HA3 GLY 39 - QB GLU 76 far 0 87 0 - 7.4-23.4 HA GLU 67 - QB GLU 76 far 0 85 0 - 8.0-18.1 HA LEU 86 - QB GLU 76 far 0 100 0 - 8.1-16.4 HA LEU 118 - QB GLU 76 far 0 100 0 - 9.4-27.4 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 6 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.4-2.6 3.0=100 HG3 GLU 81 - HA VAL 77 far 3 60 5 - 3.4-14.9 HB2 MET 83 - HA VAL 77 far 0 60 0 - 4.7-12.0 HB2 MET 83 - HA VAL 377 far 0 60 0 - 5.4-85.5 HG3 GLU 41 - HA VAL 77 far 0 100 0 - 7.2-24.7 HG3 GLU 81 - HA VAL 377 far 0 60 0 - 9.7-88.7 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 10 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.0-2.5 672=100, 2763/2.9=37, ~1737=20, ~1016=19...(13) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 2.3-3.2 3.2=84, 2.1/672=63, 1737/2.9=42, 1738/3.6=30...(18) QD2 LEU 86 - HA VAL 77 far 5 95 5 - 4.0-12.9 ?HB3 LEU 73 - HA VAL 77 far 2 100 3 - 4.1-12.1 QD2 LEU 118 - HA VAL 77 far 0 96 0 - 6.7-23.8 QD2 LEU 86 - HA VAL 377 far 0 95 0 - 7.0-52.8 QD1 LEU 118 - HA VAL 77 far 0 60 0 - 7.2-23.7 QG1 VAL 88 - HA VAL 77 far 0 100 0 - 8.2-15.1 QG1 VAL 88 - HA VAL 377 far 0 100 0 - 8.6-53.9 QG2 VAL 77 - HA VAL 377 far 0 89 0 - 9.8-50.6 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 10 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 100 100 100 100 2.3-3.2 3.2=84, 2.1/672=63, 1737/2.9=47, 1738/3.6=34...(18) QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.0-2.5 672=89, 2763/2.9=33, ~1737=20, ~1016=19...(13) QD2 LEU 86 - HA VAL 77 far 5 100 5 - 4.0-12.9 ?HB3 LEU 73 - HA VAL 77 far 2 100 3 - 4.1-12.1 QD2 LEU 118 - HA VAL 77 far 0 60 0 - 6.7-23.8 QD2 LEU 86 - HA VAL 377 far 0 100 0 - 7.0-52.8 QQG VAL 104 - HA VAL 77 far 0 93 0 - 7.9-21.5 QG1 VAL 88 - HA VAL 77 far 0 81 0 - 8.2-15.1 QG1 VAL 88 - HA VAL 377 far 0 81 0 - 8.6-53.9 QG2 VAL 77 - HA VAL 377 far 0 100 0 - 9.8-50.6 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 2.4-2.6 3.0=100 HB2 SER 79 - HB VAL 77 far 8 83 10 - 4.3-10.0 HA SER 79 - HB VAL 77 far 4 83 5 - 4.6-8.4 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 9 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 5 95 5 - 2.6-13.9 ?HB3 LEU 73 - HB VAL 77 far 2 100 3 - 2.3-13.4 QD2 LEU 86 - HB VAL 377 far 0 95 0 - 7.1-53.4 QD2 LEU 118 - HB VAL 77 far 0 96 0 - 7.2-23.7 QG1 VAL 88 - HB VAL 377 far 0 100 0 - 7.4-52.6 QD1 LEU 118 - HB VAL 77 far 0 60 0 - 7.5-23.4 QG1 VAL 88 - HB VAL 77 far 0 100 0 - 8.0-14.8 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 9 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 5 100 5 - 2.6-13.9 ?HB3 LEU 73 - HB VAL 77 far 2 100 3 - 2.3-13.4 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 7.1-53.4 QD2 LEU 118 - HB VAL 77 far 0 60 0 - 7.2-23.7 QG1 VAL 88 - HB VAL 377 far 0 81 0 - 7.4-52.6 QG1 VAL 88 - HB VAL 77 far 0 81 0 - 8.0-14.8 QQG VAL 104 - HB VAL 77 far 0 93 0 - 8.9-21.0 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 8 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 ARG 108 - HA ARG 78 far 5 99 5 - 4.2-25.1 ?HB3 LEU 73 - HA ARG 78 far 3 34 8 - 3.1-12.1 HB3 LEU 87 - HA ARG 378 far 0 95 0 - 7.0-88.1 HB2 ARG 78 - HA ARG 378 far 0 100 0 - 7.0-88.3 HG LEU 89 - HA ARG 78 far 0 60 0 - 7.2-18.6 HB3 LEU 87 - HA ARG 78 far 0 95 0 - 8.6-17.0 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 2 out of 17 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.5-3.6 3.8=82, 2816/3.0=68, 2829/2.9=41, 2830/3.6=35...(15) QE MET 83 + HA ARG 78 OK 33 100 35 96 2.2-8.4 1645/3.0=57, 1642/5.4=24, 277/3.0=18, 1647/2.9=18...(19) HB3 ARG 74 - HA ARG 78 far 6 60 10 - 4.2-11.9 QE MET 83 - HA ARG 378 far 5 100 5 - 1.7-54.3 HB2 ARG 108 - HA ARG 78 far 5 100 5 - 4.0-24.0 ?HB3 LEU 73 - HA ARG 78 far 2 27 8 - 3.1-12.1 QD LYS 80 - HA ARG 378 far 0 65 0 - 5.2-74.0 HB2 LEU 86 - HA ARG 78 far 0 100 0 - 5.7-15.0 QB LEU 84 - HA ARG 378 far 0 95 0 - 5.8-67.6 QD LYS 80 - HA ARG 78 far 0 65 0 - 6.1-10.0 HG2 ARG 70 - HA ARG 78 far 0 73 0 - 6.1-14.7 QB LEU 84 - HA ARG 78 far 0 95 0 - 6.6-11.0 HG3 PRO 109 - HA ARG 78 far 0 83 0 - 7.2-23.5 HB2 LEU 62 - HA ARG 378 far 0 90 0 - 8.4-81.3 HG2 ARG 78 - HA ARG 378 far 0 100 0 - 9.5-85.6 HG2 ARG 70 - HA ARG 378 far 0 73 0 - 9.7-88.4 Violated in 1 structures by 0.00 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-4.9 5.4=72, 1020/2.9=71, 3.0/272=65, 2839/3.6=50...(13) HE2 LYS 80 - HA ARG 78 far 4 87 5 - 5.1-10.4 HE2 LYS 80 - HA ARG 378 far 2 87 3 - 6.3-94.3 HD3 ARG 66 - HA ARG 378 far 2 71 3 - 5.4-86.9 HD2 ARG 66 - HA ARG 378 far 2 68 3 - 5.9-88.0 HD2 ARG 78 - HA ARG 378 far 0 100 0 - 8.2-86.3 Violated in 2 structures by 0.01 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-5.0 5.4=100 HB3 TRP 72 - HA ARG 78 far 0 98 0 - 9.5-15.7 HD3 ARG 78 - HA ARG 378 far 0 100 0 - 9.9-84.8 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 2 assignments used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-2.7 3.0=100 HA ARG 78 - HB2 ARG 378 far 0 100 0 - 7.0-88.3 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 15 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QE MET 83 + HB2 ARG 78 OK 59 100 60 99 2.2-8.9 1645/1.8=82, 1642/3.5=52, 3.3/2780=37, ~2823=26...(17) HB2 ARG 108 - HB2 ARG 78 far 7 100 8 - 4.3-23.7 QE MET 83 - HB2 ARG 378 far 5 100 5 - 3.7-55.2 HB3 ARG 74 - HB2 ARG 78 far 5 60 8 - 4.2-13.5 QD LYS 80 - HB2 ARG 378 far 2 65 3 - 5.1-74.9 ?HB3 LEU 73 - HB2 ARG 78 far 1 27 5 - 2.2-14.1 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 5.7-15.1 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 6.4-15.7 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 6.6-12.0 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 6.7-10.0 QB LEU 84 - HB2 ARG 378 far 0 95 0 - 7.9-67.6 HG3 PRO 109 - HB2 ARG 78 far 0 83 0 - 8.5-22.1 HG2 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.0-86.6 HB2 LEU 62 - HB2 ARG 378 far 0 90 0 - 9.8-81.4 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 6 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.1-4.1 3.5=100 HE2 LYS 80 - HB2 ARG 78 far 11 87 13 - 5.8-10.7 HE2 LYS 80 - HB2 ARG 378 far 4 87 5 - 6.0-95.3 HD3 ARG 66 - HB2 ARG 378 far 0 71 0 - 7.6-87.0 HD2 ARG 66 - HB2 ARG 378 far 0 68 0 - 7.7-88.1 HD2 ARG 78 - HB2 ARG 378 far 0 100 0 - 7.9-86.3 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 3 assignments used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.1-4.1 3.5=100 HB3 TRP 72 - HB2 ARG 78 far 0 98 0 - 8.5-18.0 HD3 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.7-85.9 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 5 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 80 - HA LYS 380 far 5 100 5 - 3.7-97.3 QB ARG 66 - HA LYS 80 far 2 96 3 - 3.8-13.3 HB3 PRO 109 - HA LYS 80 far 0 95 0 - 7.3-19.4 QB ARG 66 - HA LYS 380 far 0 96 0 - 9.6-70.0 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 6 assignments used, quality = 1.00: * HG2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.9-4.2 3.7=100 ?HB3 LEU 73 - HA LYS 80 far 5 45 10 - 3.7-9.4 HG2 LYS 80 - HA LYS 380 far 3 100 3 - 3.2-99.4 QB ALA 43 - HA LYS 80 far 0 95 0 - 8.0-14.5 QB ALA 43 - HA LYS 380 far 0 95 0 - 9.4-53.5 Violated in 6 structures by 0.07 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A): 2 out of 15 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 1.8-4.3 289/3.0=66, 741=61, 2.5/285=42, 2.5/731=40...(17) QB LEU 84 + HA LYS 80 OK 37 93 43 93 1.5-7.7 2.3/2861=43, 3.1/2904=28, 3014/2903=25, ~2860=24...(16) HG2 ARG 70 - HA LYS 80 far 17 100 18 - 2.2-14.5 HG LEU 89 - HA LYS 80 far 10 97 10 - 3.4-16.2 QD LYS 80 - HA LYS 380 far 3 100 3 - 5.1-77.7 ?HB3 LEU 73 - HA LYS 80 far 2 30 8 - 3.7-9.4 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 5.7-9.5 HG2 ARG 78 - HA LYS 380 far 0 65 0 - 6.0-89.7 HB2 ARG 108 - HA LYS 80 far 0 78 0 - 6.2-21.2 HG2 ARG 70 - HA LYS 380 far 0 100 0 - 6.8-93.3 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 7.7-11.3 HB2 LEU 86 - HA LYS 380 far 0 76 0 - 8.2-93.6 HG3 PRO 109 - HA LYS 80 far 0 99 0 - 8.6-20.7 QB LEU 84 - HA LYS 380 far 0 93 0 - 8.9-70.4 Violated in 2 structures by 0.01 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 7 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.9-4.8 727=100, 2.5/741=78, 1.8/731=76, 2868/3.0=74...(19) HE2 LYS 80 - HA LYS 380 far 5 100 5 - 5.0-98.8 HD2 ARG 78 - HA LYS 80 far 4 87 5 - 5.3-10.2 HD2 ARG 78 - HA LYS 380 far 0 87 0 - 6.3-89.0 HD2 ARG 66 - HA LYS 80 far 0 99 0 - 6.6-16.5 HB2 PHE 92 - HA LYS 80 far 0 81 0 - 7.7-17.9 HB3 PHE 92 - HA LYS 80 far 0 57 0 - 8.9-17.9 Violated in 4 structures by 0.01 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 10 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 110 - HB2 LYS 80 far 9 60 15 - 3.8-18.3 HA LYS 80 - HB2 LYS 380 far 5 100 5 - 3.7-97.3 HA LEU 84 - HB2 LYS 80 far 2 65 3 - 5.5-10.2 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.9-16.5 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 6.2-20.3 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 6.2-15.5 HA VAL 104 - HB2 LYS 80 far 0 99 0 - 8.5-24.4 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 9.8-93.9 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 9.8-21.3 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 6 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 80 - HB2 LYS 380 far 3 100 3 - 2.8-99.8 ?HB3 LEU 73 - HB2 LYS 80 far 2 45 5 - 3.7-12.2 QB ALA 43 - HB2 LYS 80 far 0 95 0 - 7.5-15.7 QB ALA 43 - HB2 LYS 380 far 0 95 0 - 9.1-53.8 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 1 out of 15 assignments used, quality = 0.99: * QD LYS 80 + HB2 LYS 80 OK 99 100 100 99 2.0-3.4 3.3=87, 2.5/2868=37, 2.5/2864=36, 741/3.0=32...(13) QB LEU 84 - HB2 LYS 80 far 9 93 10 - 2.8-9.1 HG2 ARG 70 - HB2 LYS 80 far 5 100 5 - 3.4-13.7 HG LEU 89 - HB2 LYS 80 far 5 97 5 - 3.9-18.5 HB2 ARG 108 - HB2 LYS 80 far 2 78 3 - 4.5-20.7 HG2 ARG 78 - HB2 LYS 380 far 2 65 3 - 4.0-91.7 QD LYS 80 - HB2 LYS 380 far 0 100 0 - 4.8-79.6 HG3 PRO 109 - HB2 LYS 80 far 0 99 0 - 6.3-20.8 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 7.0-10.8 HG2 ARG 70 - HB2 LYS 380 far 0 100 0 - 7.1-93.7 QB LEU 84 - HB2 LYS 380 far 0 93 0 - 8.1-72.7 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 9.5-13.6 HB2 LEU 62 - HB2 LYS 80 far 0 97 0 - 9.5-21.2 Violated in 8 structures by 0.06 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 7 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.6-4.6 4.8=100 HD2 ARG 78 - HB2 LYS 80 far 7 87 8 - 6.1-11.0 HE2 LYS 80 - HB2 LYS 380 far 5 100 5 - 4.1-00.6 HD2 ARG 66 - HB2 LYS 80 far 5 99 5 - 5.1-18.2 HD2 ARG 78 - HB2 LYS 380 far 4 87 5 - 4.9-91.7 HB2 PHE 92 - HB2 LYS 80 far 0 81 0 - 8.0-20.2 HB3 PHE 92 - HB2 LYS 80 far 0 57 0 - 8.8-19.8 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 13 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 75 - HA GLU 81 far 8 65 13 - 3.5-12.0 QB GLU 76 - HA GLU 81 far 8 76 10 - 1.9-12.8 HB2 GLU 113 - HA GLU 81 far 7 100 8 - 2.2-16.3 QB GLN 82 - HA GLU 81 far 2 92 3 - 4.6-5.6 HB2 PRO 109 - HA GLU 81 far 2 76 3 - 4.1-19.3 QG PRO 75 - HA GLU 381 far 2 65 3 - 4.7-70.6 QB GLN 82 - HA GLU 381 far 0 92 0 - 4.8-71.2 HB2 GLU 81 - HA GLU 381 far 0 100 0 - 5.4-93.6 HG LEU 93 - HA GLU 81 far 0 89 0 - 7.2-21.5 HB2 GLU 113 - HA GLU 381 far 0 100 0 - 7.7-87.6 QB GLU 76 - HA GLU 381 far 0 76 0 - 9.2-69.0 HG LEU 68 - HA GLU 81 far 0 68 0 - 9.8-19.9 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 10 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 113 - HA GLU 81 far 6 81 8 - 3.5-17.4 HB2 ARG 74 - HA GLU 81 far 2 87 3 - 4.5-16.0 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 4.8-94.2 HB2 LEU 93 - HA GLU 81 far 0 98 0 - 7.1-19.1 HB2 ARG 74 - HA GLU 381 far 0 87 0 - 7.8-85.2 HB3 GLU 113 - HA GLU 381 far 0 81 0 - 8.0-88.2 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 9.0-19.9 HB3 GLN 101 - HA GLU 81 far 0 97 0 - 9.7-27.7 HB VAL 104 - HA GLU 81 far 0 68 0 - 9.9-22.2 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.73 A): 2 out of 11 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-4.2 3.8=91, 1.8/1375=81, 2912/3.0=50, 298/3.0=36...(14) QG GLN 82 + HA GLU 81 OK 39 63 73 86 3.8-6.2 4.3/2918=28, 1052/3.0=22, 6.5=19, 7.2/1375=14...(14) HG2 GLU 85 - HA GLU 81 poor 11 65 45 37 2.0-8.8 1085/2916=18, 8.0/2917=10, 3040/3.6=8, 2906=7 HG2 GLU 114 - HA GLU 81 far 5 65 8 - 4.0-17.2 HG2 GLU 76 - HA GLU 81 far 3 57 5 - 4.6-13.8 HG2 GLU 81 - HA GLU 381 far 3 100 3 - 4.0-95.5 QG GLN 105 - HA GLU 81 far 2 89 3 - 4.1-22.6 QG GLN 82 - HA GLU 381 far 2 63 3 - 3.4-71.0 QG GLN 107 - HA GLU 81 far 0 81 0 - 7.1-19.5 HG2 GLU 85 - HA GLU 381 far 0 65 0 - 8.6-92.8 HG2 GLU 114 - HA GLU 381 far 0 65 0 - 9.8-85.2 Violated in 4 structures by 0.02 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 18 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 110 - HB2 GLU 81 far 7 93 8 - 3.5-17.5 HA GLU 81 - HB2 GLU 113 far 7 67 10 - 2.2-16.3 HA2 GLY 110 - HB2 GLU 113 poor 4 57 35 21 2.7-9.9 3718/4.0=8, 3712/6.1=6, 3714/1.8=4, 3730/8.7=3 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 5.2-12.9 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.3-8.6 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 5.4-93.6 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.5-6.7 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 6.5-9.8 QA GLY 128 - HB3 GLU 60 far 0 96 0 - 6.7-29.0 HA GLU 81 - HB2 GLU 413 far 0 67 0 - 7.7-87.6 HD3 PRO 58 - HB2 GLU 413 far 0 52 0 - 8.1-87.3 HA2 GLY 110 - HB2 GLU 413 far 0 57 0 - 8.7-90.6 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 8.9-92.7 HD3 PRO 112 - HB2 GLU 413 far 0 37 0 - 9.1-87.5 HA ARG 48 - HB2 GLU 113 far 0 67 0 - 9.3-21.7 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 9.5-16.1 HA2 GLY 110 - HB2 GLU 381 far 0 93 0 - 9.6-90.1 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 27 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB2 ARG 74 - HB2 GLU 81 far 4 87 5 - 3.8-17.4 HB3 GLU 81 - HB2 GLU 113 far 3 67 5 - 1.7-18.1 HB3 GLU 81 - HB2 GLU 381 far 3 100 3 - 3.2-94.7 HB3 GLU 113 - HB2 GLU 81 far 2 81 3 - 3.6-17.7 HB2 LEU 93 - HB2 GLU 413 far 2 63 3 - 3.2-87.1 HB2 ARG 74 - HB2 GLU 113 far 0 52 0 - 6.2-19.5 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 6.4-14.5 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 6.6-11.0 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 6.8-14.1 HB2 LEU 93 - HB2 GLU 81 far 0 98 0 - 7.3-20.6 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 7.4-12.7 HB3 GLU 113 - HB2 GLU 381 far 0 81 0 - 7.8-90.1 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 8.1-85.8 HB3 GLU 81 - HB2 GLU 413 far 0 67 0 - 8.4-88.6 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 8.4-89.5 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 8.7-85.9 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 8.7-92.5 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 8.9-15.2 HB2 ARG 74 - HB2 GLU 381 far 0 87 0 - 9.0-83.3 HB2 LEU 93 - HB3 GLU 60 far 0 94 0 - 9.1-19.1 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 9.3-91.9 HB VAL 104 - HB2 GLU 81 far 0 68 0 - 9.4-23.0 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 9.4-15.1 HG LEU 118 - HB2 GLU 81 far 0 100 0 - 9.5-21.7 HB3 GLN 101 - HB2 GLU 81 far 0 97 0 - 9.8-28.8 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 2.82 A): 2 out of 28 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 98 100 100 98 2.2-3.0 2.9=91, 2906/3.0=31, 2912/2921=22, ~2907=19...(8) HG2 GLU 60 + HB3 GLU 60 OK 91 92 100 99 2.3-3.0 3.0=82, 138/1.8=63, 2227/3.0=35, 2245/2251=23...(16) HG2 GLU 114 - HB2 GLU 113 poor 15 37 40 - 2.2-7.1 QG GLN 82 - HB2 GLU 81 poor 10 63 33 48 2.7-6.6 4.4/2922=15, 302/1.8=11, 1052/2921=9, 294/3.0=8...(7) HG2 GLU 81 - HB2 GLU 113 far 7 67 10 - 2.2-17.2 HG2 GLU 114 - HB2 GLU 81 far 5 65 8 - 2.8-17.5 HG2 GLU 81 - HB2 GLU 381 far 3 100 3 - 2.8-94.6 HG2 GLU 85 - HB2 GLU 81 far 2 65 3 - 3.6-9.5 QG GLN 82 - HB2 GLU 381 far 2 63 3 - 2.8-72.2 HG2 GLU 76 - HB2 GLU 81 far 1 57 3 - 3.7-14.5 HG2 GLU 85 - HB2 GLU 113 far 1 37 3 - 4.3-14.5 QG GLN 82 - HB2 GLU 413 far 1 35 3 - 3.3-66.6 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 4.4-15.8 QG GLN 105 - HB2 GLU 81 far 0 89 0 - 4.4-23.6 HG2 GLU 76 - HB2 GLU 113 far 0 31 0 - 4.9-19.0 HG2 GLU 85 - HB2 GLU 413 far 0 37 0 - 5.4-85.0 HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 6.0-89.3 HG2 GLU 114 - HB2 GLU 413 far 0 37 0 - 6.3-89.4 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 6.9-9.1 HG2 GLU 85 - HB2 GLU 381 far 0 65 0 - 7.0-91.0 QG GLN 107 - HB2 GLU 113 far 0 47 0 - 7.0-12.9 QG GLN 107 - HB2 GLU 81 far 0 81 0 - 7.3-21.5 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 7.3-11.1 QG GLN 105 - HB2 GLU 113 far 0 53 0 - 7.9-16.9 HG2 GLU 81 - HB2 GLU 413 far 0 67 0 - 8.4-88.5 HG2 GLU 114 - HB2 GLU 381 far 0 65 0 - 8.6-87.1 QG GLN 105 - HB2 GLU 413 far 0 53 0 - 9.8-70.2 HG2 GLU 60 - HB2 GLU 113 far 0 61 0 - 10.0-17.0 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 19 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 110 - HB3 GLU 113 poor 9 40 23 - 3.5-11.1 HA2 GLY 110 - HB3 GLU 81 far 7 93 8 - 1.9-18.3 HA GLU 81 - HB2 ARG 74 far 4 86 5 - 4.5-16.0 HA GLU 81 - HB3 GLU 113 far 4 47 8 - 3.5-17.4 HA GLU 81 - HB3 GLU 381 far 3 100 3 - 4.8-94.2 HD3 PRO 112 - HB3 GLU 81 far 2 65 3 - 4.3-13.8 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 5.5-22.5 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 6.9-7.5 HA GLU 81 - HB2 ARG 374 far 0 86 0 - 7.8-85.2 HA2 GLY 110 - HB2 ARG 74 far 0 76 0 - 7.9-21.2 HD3 PRO 58 - HB3 GLU 413 far 0 36 0 - 8.0-87.8 HA GLU 81 - HB3 GLU 413 far 0 47 0 - 8.0-88.2 HA2 GLY 110 - HB3 GLU 413 far 0 40 0 - 8.6-91.2 HD3 PRO 112 - HB3 GLU 413 far 0 25 0 - 8.7-88.2 HD3 PRO 112 - HB2 ARG 74 far 0 50 0 - 8.7-17.6 HD3 PRO 58 - HB3 GLU 113 far 0 36 0 - 9.6-13.7 HA ARG 48 - HB3 GLU 113 far 0 47 0 - 9.8-21.7 HA ARG 48 - HB2 ARG 74 far 0 86 0 - 9.8-19.1 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 33 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLU 76 - HB3 GLU 81 far 6 76 8 - 1.5-13.7 HB2 GLU 113 - HB3 GLU 81 far 5 100 5 - 1.7-18.1 HB2 GLU 81 - HB2 ARG 74 far 4 86 5 - 3.8-17.4 QG PRO 75 - HB2 ARG 74 far 3 50 5 - 3.3-6.1 HB2 GLU 81 - HB3 GLU 381 far 3 100 3 - 3.2-94.7 QG PRO 75 - HB3 GLU 113 far 2 25 10 - 2.5-14.5 QB GLN 82 - HB3 GLU 81 far 2 92 3 - 3.7-5.6 HB2 PRO 109 - HB3 GLU 81 far 2 76 3 - 3.2-19.4 QB GLU 76 - HB2 ARG 74 far 1 59 3 - 3.5-8.7 HB2 GLU 81 - HB3 GLU 113 far 1 47 3 - 3.6-17.7 QB GLN 82 - HB3 GLU 413 far 1 39 3 - 2.8-65.0 HG LEU 93 - HB3 GLU 413 far 1 37 3 - 3.7-90.1 HB2 PRO 109 - HB3 GLU 113 far 1 30 3 - 1.9-9.9 QB GLU 76 - HB3 GLU 113 far 1 30 3 - 3.4-18.3 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 4.1-70.5 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 4.2-12.5 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 4.8-69.6 HG LEU 93 - HB2 ARG 74 far 0 71 0 - 5.0-21.7 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 5.1-12.5 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 6.0-16.0 HB2 GLU 113 - HB2 ARG 74 far 0 86 0 - 6.2-19.5 HB2 PRO 109 - HB2 ARG 374 far 0 59 0 - 7.6-73.5 HB2 GLU 81 - HB3 GLU 413 far 0 47 0 - 7.8-90.1 HG LEU 93 - HB3 GLU 81 far 0 89 0 - 8.3-22.7 HB2 PRO 109 - HB2 ARG 74 far 0 59 0 - 8.3-25.1 HB2 GLU 113 - HB3 GLU 381 far 0 100 0 - 8.4-88.6 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 8.7-92.5 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 8.9-15.2 HB2 GLU 81 - HB2 ARG 374 far 0 86 0 - 9.0-83.3 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 9.3-91.9 QB GLU 76 - HB3 GLU 381 far 0 76 0 - 9.5-68.0 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): 2 out of 35 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 2.9=100 QG GLN 82 + HB3 GLU 81 OK 23 63 65 58 2.8-6.3 4.4/2919=19, 2.1/300=15, 1052/2920=12, 294/3.0=10...(9) HG2 GLU 76 - HB2 ARG 74 poor 12 43 28 - 2.8-10.7 HG2 GLU 114 - HB3 GLU 113 poor 7 25 30 - 3.0-7.6 HG2 GLU 81 - HB3 GLU 113 far 4 47 8 - 2.5-17.9 HG2 GLU 114 - HB3 GLU 81 far 3 65 5 - 2.1-18.6 HG2 GLU 76 - HB3 GLU 81 far 3 57 5 - 3.0-15.2 HG2 GLU 81 - HB3 GLU 381 far 3 100 3 - 2.9-95.1 HG2 GLU 81 - HB2 ARG 74 far 2 86 3 - 3.1-16.9 HG2 GLU 85 - HB3 GLU 81 far 2 65 3 - 4.4-9.3 QG GLN 82 - HB3 GLU 381 far 2 63 3 - 2.6-72.0 QG GLN 82 - HB2 ARG 74 far 1 48 3 - 3.7-13.8 QG GLN 105 - HB3 GLU 81 far 0 89 0 - 4.7-23.4 QG GLN 105 - HB2 ARG 74 far 0 71 0 - 4.8-25.8 QG GLN 82 - HB3 GLU 413 far 0 23 0 - 4.8-67.1 HG2 GLU 76 - HB3 GLU 113 far 0 21 0 - 5.2-19.5 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 5.5-89.9 QG GLN 82 - HB3 GLU 113 far 0 23 0 - 5.7-16.6 HG2 GLU 85 - HB3 GLU 413 far 0 25 0 - 5.8-85.6 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 5.9-15.9 QG GLN 107 - HB3 GLU 113 far 0 32 0 - 5.9-12.5 HG2 GLU 114 - HB2 ARG 74 far 0 50 0 - 5.9-22.8 HG2 GLU 114 - HB3 GLU 413 far 0 25 0 - 6.6-90.0 HG2 GLU 85 - HB3 GLU 381 far 0 65 0 - 6.7-91.6 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 6.8-11.7 QG GLN 107 - HB3 GLU 81 far 0 81 0 - 7.1-21.7 QG GLN 107 - HB2 ARG 74 far 0 63 0 - 8.1-27.1 QG GLN 105 - HB3 GLU 413 far 0 37 0 - 8.5-70.6 HG2 GLU 85 - HB2 ARG 74 far 0 50 0 - 8.6-15.7 HG2 GLU 81 - HB3 GLU 413 far 0 47 0 - 9.0-89.0 QG GLN 105 - HB3 GLU 113 far 0 37 0 - 9.3-16.3 HG2 GLU 60 - HB3 GLU 113 far 0 43 0 - 9.5-17.2 HB2 PRO 58 - HB3 GLU 81 far 0 73 0 - 9.8-23.5 QG GLN 105 - HB2 ARG 374 far 0 71 0 - 9.8-58.6 HG2 GLU 114 - HB3 GLU 381 far 0 65 0 - 9.9-86.2 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): 3 out of 36 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 QB ARG 70 + HA GLN 71 OK 39 43 100 91 3.7-4.7 276/2.9=56, 4.9=35, ~285=22, ~273=16...(10) HB2 GLU 81 + HA GLN 82 OK 36 92 43 92 3.7-5.7 2922/3.0=33, ~1062=31, ~2919=22, 6.0=19...(17) HG LEU 93 - HA LEU 89 poor 16 82 45 44 2.2-10.1 2.1/3278=19, ~369=9, 7.9/2935=8, ~853=7...(6) QB GLU 76 - HA GLN 82 far 7 99 8 - 1.5-13.3 HB2 PRO 109 - HA GLN 82 far 5 99 5 - 2.0-16.1 HB2 GLU 113 - HA GLN 82 far 4 87 5 - 4.5-15.9 QG PRO 75 - HA GLN 82 far 2 96 3 - 4.7-11.8 HB2 GLU 113 - HA GLN 382 far 2 87 3 - 3.4-85.2 HB2 GLU 113 - HA LEU 389 far 2 66 3 - 4.6-87.6 QG PRO 75 - HA GLN 71 far 1 53 3 - 2.7-12.0 HB2 GLU 81 - HA GLN 371 far 0 49 0 - 5.4-86.4 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 5.6-15.6 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 5.8-10.9 QB GLN 82 - HA LEU 389 far 0 83 0 - 5.9-67.0 QB GLU 76 - HA LEU 89 far 0 79 0 - 5.9-18.4 HB2 GLU 81 - HA GLN 382 far 0 92 0 - 6.0-91.3 QG PRO 75 - HA LEU 89 far 0 75 0 - 6.1-16.3 HB2 PRO 109 - HA LEU 389 far 0 79 0 - 6.1-84.3 QB ARG 70 - HA GLN 82 far 0 83 0 - 6.5-12.8 QB GLU 76 - HA GLN 71 far 0 56 0 - 6.6-16.3 HB2 GLU 113 - HA GLN 71 far 0 45 0 - 6.8-19.1 QB ARG 70 - HA LEU 89 far 0 62 0 - 7.2-16.6 HB2 PRO 109 - HA GLN 382 far 0 99 0 - 7.2-79.8 QB ARG 70 - HA GLN 382 far 0 83 0 - 7.3-68.0 HB2 GLU 81 - HA GLN 71 far 0 49 0 - 7.4-17.8 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 7.6-12.4 QB GLN 82 - HA LEU 89 far 0 83 0 - 8.1-13.4 QG PRO 75 - HA LEU 389 far 0 75 0 - 8.2-65.8 QB GLN 82 - HA GLN 371 far 0 59 0 - 8.5-68.0 QB GLN 82 - HA GLN 382 far 0 100 0 - 8.5-69.1 HG LEU 93 - HA GLN 82 far 0 100 0 - 8.5-19.2 QG PRO 75 - HA GLN 382 far 0 96 0 - 9.0-68.2 HG LEU 93 - HA GLN 71 far 0 59 0 - 9.0-22.6 HB2 GLU 81 - HA LEU 389 far 0 71 0 - 9.3-92.2 HB2 PRO 109 - HA GLN 71 far 0 56 0 - 9.9-25.3 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 29 assignments used, quality = 0.97: * QG GLN 82 + HA GLN 82 OK 93 100 100 93 2.1-3.4 3.3=87, 1056/3.0=40, 1052/6.3=4, ~1354=4 HG3 GLN 71 + HA GLN 71 OK 56 59 100 95 2.1-3.7 3.9=52, 272/2.9=43, 1.8/1355=40, 2626/3.6=27...(8) HG2 GLU 81 - HA GLN 82 poor 19 63 30 - 3.1-6.6 QG GLN 107 - HA LEU 89 far 4 80 5 - 3.8-15.1 HG2 GLU 113 - HA LEU 89 far 2 62 3 - 4.5-10.1 QG GLN 82 - HA LEU 389 far 0 83 0 - 4.9-69.2 QB GLU 90 - HA LEU 89 far 0 49 0 - 4.9-5.4 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 5.1-17.6 QG GLN 107 - HA GLN 82 far 0 99 0 - 5.7-18.8 HG2 GLU 113 - HA GLN 382 far 0 83 0 - 6.1-87.3 HG2 GLU 81 - HA GLN 382 far 0 63 0 - 6.4-93.2 QB GLU 90 - HA GLN 71 far 0 33 0 - 6.5-14.7 QG GLN 82 - HA GLN 382 far 0 100 0 - 6.6-69.0 QG GLN 82 - HA LEU 89 far 0 83 0 - 6.6-14.3 HG2 GLU 113 - HA LEU 389 far 0 62 0 - 6.7-89.8 HG2 GLU 81 - HA LEU 89 far 0 45 0 - 6.8-16.4 HG2 GLU 81 - HA GLN 371 far 0 30 0 - 6.9-85.5 QB GLU 90 - HA GLN 82 far 0 68 0 - 6.9-11.5 HG2 GLU 113 - HA GLN 71 far 0 43 0 - 7.8-18.1 QG GLN 82 - HA GLN 371 far 0 59 0 - 8.1-67.3 QB GLU 90 - HA GLN 371 far 0 33 0 - 8.3-64.6 HG2 GLU 81 - HA GLN 71 far 0 30 0 - 8.4-17.3 HG3 GLN 71 - HA GLN 382 far 0 100 0 - 8.6-89.0 QB GLU 90 - HA LEU 389 far 0 49 0 - 8.9-65.8 QG GLN 107 - HA LEU 389 far 0 80 0 - 8.9-61.5 QG GLN 82 - HA GLN 71 far 0 59 0 - 9.6-15.8 HG3 GLN 71 - HA LEU 89 far 0 82 0 - 9.7-21.9 QB GLU 90 - HA GLN 382 far 0 68 0 - 9.8-69.2 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 10.0-17.1 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 14 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 HA LEU 89 - QB GLN 382 far 2 89 3 - 5.9-67.0 HA PRO 112 - QB GLN 382 far 0 65 0 - 6.0-65.5 HA GLN 105 - QB GLN 82 far 0 81 0 - 7.5-19.0 QA GLY 106 - QB GLN 82 far 0 100 0 - 7.6-18.3 HA ALA 115 - QB GLN 382 far 0 90 0 - 7.9-60.6 HA PRO 112 - QB GLN 82 far 0 65 0 - 7.9-14.8 HA ALA 116 - QB GLN 382 far 0 63 0 - 8.0-61.4 HA LEU 89 - QB GLN 82 far 0 89 0 - 8.1-13.4 HA ALA 115 - QB GLN 82 far 0 90 0 - 8.2-18.4 HA GLN 71 - QB GLN 382 far 0 68 0 - 8.5-68.0 HA GLN 82 - QB GLN 382 far 0 100 0 - 8.5-69.1 HA GLN 59 - QB GLN 382 far 0 100 0 - 8.7-62.7 QD PRO 38 - QB GLN 82 far 0 71 0 - 9.8-20.4 Violated in 0 structures by 0.00 A. Peak 307 from c13no.peaks (2.00, 2.00, 29.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 82 + QB GLN 82 OK 100 100 - 100 Peak 308 from c13no.peaks (2.44, 2.00, 29.65 ppm; 3.33 A): 2 out of 11 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLU 81 + QB GLN 82 OK 25 63 48 83 2.8-7.0 ~2914=21, 2911/3.4=16, ~1058=15, ~1062=15...(15) HG2 GLU 113 - QB GLN 382 far 2 83 3 - 3.7-66.4 HG2 GLU 113 - QB GLN 82 far 2 83 3 - 4.7-16.9 QG GLN 107 - QB GLN 82 far 0 99 0 - 5.1-17.8 HG2 GLU 81 - QB GLN 382 far 0 63 0 - 5.8-71.8 QG GLN 82 - QB GLN 382 far 0 100 0 - 7.1-50.1 QB GLU 90 - QB GLN 82 far 0 68 0 - 7.6-11.5 QB GLU 90 - QB GLN 382 far 0 68 0 - 8.6-51.1 HG3 GLN 71 - QB GLN 382 far 0 100 0 - 9.0-70.6 HG3 GLN 59 - QB GLN 382 far 0 100 0 - 9.7-60.5 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 9 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 77 - HA MET 83 far 11 60 18 - 3.9-12.6 HB2 MET 83 - HA MET 383 far 5 100 5 - 3.8-92.4 HG3 GLU 113 - HA MET 383 far 2 100 3 - 2.9-84.3 HG3 GLU 113 - HA MET 83 far 0 100 0 - 5.6-15.0 HG3 GLU 81 - HA MET 83 far 0 100 0 - 6.4-8.9 HB VAL 77 - HA MET 383 far 0 60 0 - 7.5-84.2 HG3 GLU 81 - HA MET 383 far 0 100 0 - 8.7-90.3 HG3 GLU 41 - HA MET 83 far 0 68 0 - 9.9-20.4 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 5 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.0-3.7 3.8=100 HD3 ARG 44 - HA MET 83 far 2 95 3 - 5.4-14.2 HB2 CYS 69 - HA MET 83 far 0 99 0 - 5.9-10.0 HG2 MET 83 - HA MET 383 far 0 100 0 - 6.2-90.5 HB2 CYS 69 - HA MET 383 far 0 99 0 - 7.7-90.2 Violated in 0 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 HA MET 83 - HB2 MET 383 far 5 100 5 - 3.8-92.4 HD2 PRO 109 - HB2 MET 83 far 0 100 0 - 7.7-20.8 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 5 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 CYS 69 - HB2 MET 83 poor 10 99 28 35 3.9-9.4 3002/3004=20, 3005/3000=9, 2563/2968=5, 8125/8124=4 HG2 MET 83 - HB2 MET 383 far 5 100 5 - 3.8-92.2 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 6.4-14.3 HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 6.8-92.0 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): 2 out of 19 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.1-2.4 2.5=100 QE MET 83 + HA LEU 84 OK 30 87 40 88 3.4-6.2 1647/3.0=25, 1636/816=24, 1639=19, 1635/2940=17...(15) ?HB3 LEU 73 - HA LEU 84 poor 15 28 53 - 2.8-9.9 HB2 LEU 86 - HA LEU 84 far 7 98 8 - 4.4-6.6 HG2 ARG 70 - HA LEU 84 far 5 97 5 - 4.3-13.7 HG LEU 89 - HA LEU 84 far 4 73 5 - 4.4-10.7 QD LYS 80 - HA LEU 84 far 0 93 0 - 4.9-9.0 HB2 LEU 86 - HA LEU 384 far 0 98 0 - 5.4-90.6 HG2 ARG 70 - HA LEU 384 far 0 97 0 - 5.7-90.2 QE MET 83 - HA LEU 384 far 0 87 0 - 6.9-56.5 HB2 ARG 108 - HA LEU 84 far 0 99 0 - 7.1-20.2 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 7.8-13.8 HG3 PRO 109 - HA LEU 84 far 0 99 0 - 8.5-18.4 QB ARG 48 - HA LEU 84 far 0 65 0 - 8.6-14.6 HG2 ARG 78 - HA LEU 384 far 0 95 0 - 8.8-88.0 QB ARG 48 - HA LEU 384 far 0 65 0 - 9.7-65.5 QB LEU 84 - HA LEU 384 far 0 100 0 - 9.9-67.5 HB2 LEU 62 - HA LEU 84 far 0 100 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.30 A): 3 out of 9 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 99 100 100 99 2.4-4.3 3.7=73, 321/2.5=61, 2.1/816=49, 3022/3.0=48...(13) HG LEU 87 + HA LEU 84 OK 84 97 88 99 1.6-5.1 2.1/3123=62, 2.1/3124=46, 3128=37, 3.0/3131=28...(20) HG LEU 86 + HA LEU 84 OK 46 95 63 77 2.8-7.4 3075/383=27, 3076/3017=18, 3066/2941=18, 342/9.0=17...(10) HG3 PRO 112 - HA LEU 84 far 7 100 8 - 4.0-9.4 HG LEU 86 - HA LEU 384 far 0 95 0 - 5.1-88.2 HG LEU 87 - HA LEU 384 far 0 97 0 - 6.4-89.7 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 7.3-15.6 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 8.4-11.8 HB3 ARG 74 - HA LEU 384 far 0 81 0 - 9.6-86.8 Violated in 9 structures by 0.08 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 3 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 84 OK 99 100 100 99 1.5-3.9 3123=76, 2.1/3124=40, 2.1/3128=31, 3117/2.5=28...(24) * QD1 LEU 84 + HA LEU 84 OK 99 100 100 99 1.6-3.4 816=67, 3025/3.0=45, 2.1/812=41, 3024/3.6=29...(23) ?HB3 LEU 73 + HA LEU 84 OK 29 95 53 58 2.8-9.9 1080/3.0=13, 1932/2941=10, 1918/2940=10, 2962/6.1=7...(12) QD2 LEU 89 - HA LEU 84 far 5 100 5 - 4.0-8.8 ?HB3 LEU 73 - HA LEU 384 far 2 95 3 - 4.2-87.7 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 5.3-12.5 QD1 LEU 87 - HA LEU 384 far 0 100 0 - 6.3-56.1 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 7.8-55.0 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 8.3-52.4 QD1 LEU 84 - HA LEU 384 far 0 100 0 - 8.7-58.4 QD2 LEU 45 - HA LEU 84 far 0 97 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.4 2.5=100 HA LYS 80 + QB LEU 84 OK 22 65 43 80 1.5-7.7 816/2.3=22, ~2860=18, 387/3.1=17, ~2849=16...(15) HA LEU 62 - QB LEU 84 far 0 87 0 - 5.7-15.5 HA LEU 93 - QB LEU 84 far 0 97 0 - 7.1-14.4 HA LYS 80 - QB LEU 384 far 0 65 0 - 8.9-70.4 HA LEU 45 - QB LEU 84 far 0 100 0 - 9.5-15.1 HA LEU 62 - QB LEU 384 far 0 87 0 - 9.6-65.8 HA LEU 84 - QB LEU 384 far 0 100 0 - 9.9-67.5 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): 2 out of 10 assignments used, quality = 0.97: * HG LEU 84 + QB LEU 84 OK 97 100 100 97 2.1-2.4 2.5=88, 3022/3.1=23, 812/2.5=22, 3021/1087=16...(13) HG LEU 87 + QB LEU 84 OK 21 97 25 87 2.2-6.1 2.1/3114=22, 2.1/3117=19, 3128/2.5=15, ~3123=13...(24) HG3 PRO 112 - QB LEU 84 lone 4 100 30 13 1.8-7.4 3777/2998=9, 3776/2.3=5 HG LEU 86 - QB LEU 84 far 0 95 0 - 4.5-7.9 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 6.0-14.5 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 6.4-11.0 HG LEU 86 - QB LEU 384 far 0 95 0 - 6.4-65.4 HG LEU 87 - QB LEU 384 far 0 97 0 - 7.2-66.7 HB3 ARG 74 - QB LEU 384 far 0 81 0 - 8.8-64.2 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 9.9-68.0 Violated in 1 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 1.9-2.6 2.3=100 QD1 LEU 87 + QB LEU 84 OK 82 100 83 99 1.9-5.1 3123/2.5=45, 3117=43, 2.1/3114=33, 3133/2938=24...(34) QD2 LEU 89 - QB LEU 84 poor 19 100 28 69 1.7-7.0 3.1/2999=30, 2.1/8247=26, 6.3/3138=8, 1944=7...(12) ?HB3 LEU 73 - QB LEU 84 poor 14 95 23 63 1.9-10.1 1932/2938=15, 1080/3.1=11, 318/2.5=11, 1918/2939=9...(14) QD1 LEU 65 - QB LEU 84 far 5 93 5 - 4.0-12.8 QD1 LEU 87 - QB LEU 384 far 0 100 0 - 6.8-37.2 QD1 LEU 65 - QB LEU 384 far 0 93 0 - 7.0-39.4 QD2 LEU 89 - QB LEU 384 far 0 100 0 - 8.2-37.1 QD1 LEU 84 - QB LEU 384 far 0 100 0 - 9.0-39.6 QD2 LEU 45 - QB LEU 84 far 0 97 0 - 9.8-14.3 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 17 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.1-2.4 2.5=100 QG GLU 90 - HA GLU 85 far 16 89 18 - 4.0-8.8 HB2 PRO 112 - HA GLU 85 far 5 71 8 - 3.6-10.8 QB GLU 114 - HA GLU 385 far 2 98 3 - 4.1-61.9 QB GLN 105 - HA GLU 85 far 2 63 3 - 2.6-16.8 QB GLU 114 - HA GLU 85 far 0 98 0 - 4.9-12.9 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 5.2-15.2 QB GLU 67 - HA GLU 85 far 0 100 0 - 5.5-17.4 HG3 MET 83 - HA GLU 85 far 0 65 0 - 6.1-9.4 QG GLU 90 - HA GLU 385 far 0 89 0 - 6.3-68.7 QB GLU 67 - HA GLU 385 far 0 100 0 - 6.8-69.6 QB GLN 59 - HA GLU 85 far 0 95 0 - 8.4-18.0 HB3 GLN 64 - HA GLU 85 far 0 87 0 - 8.6-20.8 HB2 LEU 118 - HA GLU 385 far 0 100 0 - 9.0-77.4 QB GLU 85 - HA GLU 385 far 0 100 0 - 9.1-70.5 HG2 PRO 109 - HA GLU 385 far 0 89 0 - 9.1-80.3 QB GLN 71 - HA GLU 385 far 0 87 0 - 9.5-64.2 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.27 A): 2 out of 11 assignments used, quality = 0.99: * HG3 GLU 85 + HA GLU 85 OK 97 100 100 97 2.2-4.2 1389=72, 1.8/326=70, ~1085=29, 3037/3.0=28...(8) HB2 LEU 89 + HA GLU 85 OK 46 99 83 56 1.6-7.6 1888/5.4=18, 6.4/3151=13, 6.4/3032=10, 1144/409=10...(9) HG3 GLU 67 - HA GLU 85 far 0 100 0 - 5.9-19.0 HG3 GLU 67 - HA GLU 385 far 0 100 0 - 6.7-92.6 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 6.7-13.9 HG3 GLU 76 - HA GLU 85 far 0 71 0 - 7.0-17.0 HG3 GLU 114 - HA GLU 385 far 0 97 0 - 7.0-84.2 HB2 GLN 64 - HA GLU 85 far 0 73 0 - 8.3-19.7 HG3 GLU 85 - HA GLU 385 far 0 100 0 - 9.2-91.8 HB2 GLN 64 - HA GLU 385 far 0 73 0 - 9.9-92.5 HB2 LEU 89 - HA GLU 385 far 0 99 0 - 10.0-90.4 Violated in 2 structures by 0.04 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 1 out of 12 assignments used, quality = 0.97: * HG2 GLU 85 + HA GLU 85 OK 97 100 100 97 2.4-3.9 1390=79, 1.8/1389=60, 1085/3.0=42, ~3037=17...(6) QG GLN 105 - HA GLU 85 far 5 97 5 - 3.5-16.1 HG2 GLU 81 - HA GLU 85 far 0 65 0 - 5.2-11.7 HG2 GLU 114 - HA GLU 385 far 0 100 0 - 6.0-83.6 HG2 GLU 67 - HA GLU 85 far 0 90 0 - 6.1-18.2 HG2 GLU 67 - HA GLU 385 far 0 90 0 - 7.0-92.2 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 7.2-12.8 HG2 GLU 76 - HA GLU 85 far 0 100 0 - 7.4-16.1 HG2 GLU 85 - HA GLU 385 far 0 100 0 - 8.7-90.2 HG2 GLN 101 - HA GLU 85 far 0 90 0 - 8.7-18.0 HB2 PRO 58 - HA GLU 85 far 0 100 0 - 9.3-15.0 HG2 GLU 81 - HA GLU 385 far 0 65 0 - 9.4-93.7 Violated in 17 structures by 0.33 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.4 2.5=100 HA GLU 114 - QB GLU 385 far 2 93 3 - 3.3-63.3 HA ALA 63 - QB GLU 85 far 2 63 3 - 3.8-15.7 HA ALA 63 - QB GLU 385 far 0 63 0 - 6.1-69.6 HA GLU 114 - QB GLU 85 far 0 93 0 - 6.3-13.7 HA LEU 68 - QB GLU 85 far 0 99 0 - 8.3-13.9 HA ALA 43 - QB GLU 85 far 0 68 0 - 8.7-19.1 HA LEU 68 - QB GLU 385 far 0 99 0 - 8.9-66.7 HA GLU 85 - QB GLU 385 far 0 100 0 - 9.1-70.5 HA ALA 42 - QB GLU 85 far 0 93 0 - 9.2-20.8 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 13 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 GLU 81 - QB GLU 85 poor 13 65 20 - 3.4-10.0 QG GLN 105 - QB GLU 85 far 7 97 8 - 2.2-14.2 HG2 GLU 114 - QB GLU 385 far 5 100 5 - 4.0-64.6 HG2 GLU 76 - QB GLU 85 far 2 100 3 - 4.5-14.2 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 5.1-12.4 HG2 GLU 67 - QB GLU 85 far 0 90 0 - 6.5-15.4 HG2 GLU 81 - QB GLU 385 far 0 65 0 - 7.0-72.7 HG2 GLU 85 - QB GLU 385 far 0 100 0 - 7.3-69.6 HG2 GLU 67 - QB GLU 385 far 0 90 0 - 7.6-71.6 HG2 GLN 101 - QB GLU 85 far 0 90 0 - 8.4-18.2 HB2 PRO 58 - QB GLU 85 far 0 100 0 - 8.9-14.8 HG2 GLU 60 - QB GLU 85 far 0 90 0 - 9.9-20.8 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 27 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 103 + HA ARG 103 OK 48 49 100 98 2.0-3.5 3544=63, 1.8/3545=37, 2.5/3552=31, 3562/3.0=28...(17) HB2 ARG 108 - HA LEU 86 far 2 100 3 - 4.1-18.8 QE MET 83 - HA LEU 86 far 0 98 0 - 4.7-9.3 HB2 LEU 62 - HA LEU 86 far 0 96 0 - 5.0-16.4 HB2 LEU 86 - HA LEU 386 far 0 100 0 - 5.0-91.3 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 6.0-17.9 QB LEU 84 - HA LEU 86 far 0 98 0 - 6.2-7.0 HG3 PRO 109 - HA LEU 386 far 0 90 0 - 6.5-78.8 HG3 ARG 123 - HA ARG 403 far 0 62 0 - 6.6-88.3 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 6.7-14.0 QB ARG 48 - HA LEU 86 far 0 87 0 - 6.9-13.5 HB2 LEU 62 - HA LEU 386 far 0 96 0 - 6.9-82.7 QD LYS 80 - HA ARG 103 far 0 45 0 - 7.2-25.7 HG3 PRO 109 - HA ARG 403 far 0 57 0 - 7.4-86.9 HG2 ARG 78 - HA LEU 86 far 0 100 0 - 7.6-16.9 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 7.7-11.8 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 7.7-13.2 QE MET 83 - HA LEU 386 far 0 98 0 - 7.8-57.0 HG2 ARG 70 - HA LEU 86 far 0 83 0 - 8.6-15.7 QB LEU 84 - HA LEU 386 far 0 98 0 - 8.6-68.4 HB2 ARG 108 - HA LEU 386 far 0 100 0 - 8.9-80.8 QD LYS 80 - HA LEU 86 far 0 76 0 - 9.0-12.7 HB2 LEU 45 - HA LEU 86 far 0 98 0 - 9.7-19.4 HB2 ARG 108 - HA ARG 403 far 0 69 0 - 9.8-89.7 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.27 A): 2 out of 14 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.5-4.0 2.1/827=74, 3.7=71, 342/2.9=62, 2.1/825=47...(19) HG2 ARG 103 + HA ARG 103 OK 37 38 100 98 2.2-4.0 1.8/3544=64, 3.9=58, 2.5/3552=32, 2.9/443=26...(16) HG3 PRO 112 - HA LEU 86 far 7 90 8 - 2.9-11.1 HG LEU 87 - HA LEU 386 far 2 100 3 - 4.0-90.2 HG LEU 87 - HA LEU 86 far 0 100 0 - 5.0-7.3 HG3 PRO 112 - HA LEU 386 far 0 90 0 - 5.2-87.8 HB ILE 100 - HA ARG 103 far 0 65 0 - 5.8-7.4 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 6.1-15.7 HB3 GLU 41 - HA LEU 86 far 0 97 0 - 6.3-18.9 HG LEU 86 - HA LEU 386 far 0 100 0 - 6.7-88.8 HG2 ARG 123 - HA ARG 403 far 0 57 0 - 6.8-88.3 QB ARG 48 - HA LEU 86 far 0 76 0 - 6.9-13.5 HG LEU 84 - HA LEU 86 far 0 95 0 - 7.7-9.2 HB3 ARG 74 - HA LEU 86 far 0 99 0 - 9.2-15.4 Violated in 2 structures by 0.01 A. Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 2.0-4.1 4.0=100 ?HB3 LEU 73 - HA LEU 86 far 5 90 5 - 4.9-9.9 QD1 LEU 86 - HA LEU 386 far 0 100 0 - 6.7-57.6 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.10 A): 1 out of 24 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 1.6-4.1 827=100, 2.1/337=43, 2.1/825=42, 3077/3.0=41...(19) QQG VAL 104 - HA ARG 103 poor 19 54 35 - 4.3-5.0 QD1 LEU 122 - HA ARG 103 poor 16 49 53 64 3.6-10.4 4007/4.3=17, 3556/3.0=13, 3994/3.0=11, 3543/3.0=10...(14) QG1 VAL 88 - HA LEU 86 far 9 89 10 - 2.7-7.4 QD2 LEU 122 - HA ARG 103 far 8 47 18 - 3.8-10.2 QD1 ILE 100 - HA ARG 103 far 2 64 3 - 4.6-7.9 QD1 LEU 122 - HA ARG 403 far 1 49 3 - 2.6-57.5 QD2 LEU 122 - HA ARG 403 far 1 47 3 - 4.3-56.7 QG1 VAL 77 - HA LEU 86 far 0 95 0 - 4.7-16.0 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 4.8-13.7 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 5.1-10.2 QD2 LEU 86 - HA LEU 386 far 0 100 0 - 5.9-58.7 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 6.1-7.7 QQG VAL 104 - HA LEU 86 far 0 87 0 - 6.3-12.3 QG1 VAL 88 - HA LEU 386 far 0 89 0 - 6.9-56.9 QG1 VAL 77 - HA LEU 386 far 0 95 0 - 7.2-53.4 QD2 LEU 118 - HA LEU 86 far 0 71 0 - 7.2-16.7 QD2 LEU 118 - HA ARG 403 far 0 42 0 - 7.6-57.8 QQG VAL 104 - HA LEU 386 far 0 87 0 - 8.1-32.8 QD2 LEU 118 - HA LEU 386 far 0 71 0 - 8.2-46.9 QD1 ILE 100 - HA LEU 86 far 0 97 0 - 9.0-16.2 QG2 VAL 77 - HA LEU 386 far 0 100 0 - 9.3-55.6 Violated in 13 structures by 0.26 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.0 2.9=100 HA LEU 86 - HB2 LEU 386 far 3 100 3 - 5.0-91.3 HA GLU 76 - HB2 LEU 86 far 0 100 0 - 8.4-17.5 HA LEU 118 - HB2 LEU 386 far 0 100 0 - 8.6-72.5 HA GLU 67 - HB2 LEU 86 far 0 78 0 - 9.4-15.8 HA3 GLY 39 - HB2 LEU 86 far 0 81 0 - 9.6-20.0 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 2.76 A): 1 out of 11 assignments used, quality = 0.98: * HG LEU 86 + HB2 LEU 86 OK 98 100 100 98 2.3-3.0 3.0=81, 2.1/3055=46, 337/2.9=27, 3075/3.9=24...(16) HG LEU 87 - HB2 LEU 86 far 5 100 5 - 3.0-7.2 HG LEU 87 - HB2 LEU 386 far 2 100 3 - 1.8-92.2 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 4.7-11.8 HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 5.3-19.7 HG LEU 86 - HB2 LEU 386 far 0 100 0 - 5.9-90.2 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 6.6-14.4 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 6.8-9.7 HG3 PRO 112 - HB2 LEU 386 far 0 90 0 - 7.0-86.8 HB3 ARG 74 - HB2 LEU 86 far 0 99 0 - 7.1-14.8 HG LEU 84 - HB2 LEU 386 far 0 95 0 - 8.8-88.2 Violated in 17 structures by 0.17 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 1.9-2.7 3.1=100 ?HB3 LEU 73 - HB2 LEU 86 far 14 90 15 - 3.3-9.3 QD1 LEU 86 - HB2 LEU 386 far 0 100 0 - 6.1-58.7 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 16 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 - HB2 LEU 86 far 15 100 15 - 3.3-9.3 QG2 VAL 77 - HB2 LEU 86 far 7 100 8 - 3.6-12.9 QG1 VAL 77 - HB2 LEU 86 far 7 95 8 - 3.8-15.1 QG1 VAL 88 - HB2 LEU 86 far 7 89 8 - 4.6-8.3 QD2 LEU 86 - HB2 LEU 386 far 3 100 3 - 4.3-59.8 QQG VAL 104 - HB2 LEU 86 far 0 87 0 - 5.3-13.9 QD2 LEU 118 - HB2 LEU 86 far 0 71 0 - 6.0-16.8 QG1 VAL 88 - HB2 LEU 386 far 0 89 0 - 6.8-56.1 QG1 VAL 77 - HB2 LEU 386 far 0 95 0 - 7.2-52.5 QD1 ILE 100 - HB2 LEU 86 far 0 97 0 - 8.3-17.4 QQG VAL 104 - HB2 LEU 386 far 0 87 0 - 8.8-32.0 QD2 LEU 118 - HB2 LEU 386 far 0 71 0 - 9.0-46.1 QG2 VAL 77 - HB2 LEU 386 far 0 100 0 - 9.6-54.8 QD1 LEU 122 - HB2 LEU 86 far 0 81 0 - 9.7-19.6 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 88 + HA LEU 87 OK 72 100 73 100 5.5-6.6 3160/3.6=77, ~1107=53, ~376=45, 6.6=42...(18) HB2 LEU 87 - HA LEU 387 far 0 100 0 - 7.4-89.8 QB GLN 107 - HA LEU 87 far 0 63 0 - 7.9-18.0 HB VAL 88 - HA LEU 387 far 0 100 0 - 8.4-85.3 HG2 GLU 41 - HA LEU 87 far 0 97 0 - 9.3-19.7 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.51 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.8-4.3 3.7=87, 2.1/847=75, 2.1/348=59, 3100/2.9=50...(16) HG LEU 86 + HA LEU 87 OK 53 100 55 97 3.3-6.7 3076/2.9=39, 3075/377=27, ~3082=22, ~3052=21...(19) QB ARG 48 - HA LEU 87 far 7 68 10 - 3.7-13.0 HG LEU 86 - HA LEU 387 far 5 100 5 - 2.3-90.0 HG3 PRO 112 - HA LEU 87 far 2 95 3 - 4.7-9.5 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 5.1-9.2 HG3 PRO 112 - HA LEU 387 far 0 95 0 - 5.5-85.6 HG LEU 87 - HA LEU 387 far 0 100 0 - 5.9-91.4 HG LEU 84 - HA LEU 87 far 0 97 0 - 7.3-9.3 HB3 GLU 41 - HA LEU 87 far 0 95 0 - 7.5-18.8 HB3 ARG 74 - HA LEU 87 far 0 97 0 - 8.8-15.7 QB ARG 48 - HA LEU 387 far 0 68 0 - 8.9-67.6 Violated in 13 structures by 0.23 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 2.1-4.1 4.0=88, 2.1/847=84, 3096/2.9=58, 2.1/347=50...(19) QD1 LEU 84 - HA LEU 87 far 8 100 8 - 4.5-8.1 QD1 LEU 65 - HA LEU 87 far 7 93 8 - 1.9-9.2 QD2 LEU 89 - HA LEU 87 far 2 100 3 - 3.7-8.4 QD2 LEU 89 - HA LEU 387 far 2 100 3 - 5.0-51.7 ?HB3 LEU 73 - HA LEU 87 far 2 95 3 - 2.0-10.3 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 6.2-15.5 QD1 LEU 65 - HA LEU 387 far 0 93 0 - 6.3-54.1 QD1 LEU 87 - HA LEU 387 far 0 100 0 - 6.5-57.6 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 8.1-57.3 Violated in 4 structures by 0.06 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 1.7-4.1 4.0=100 QD2 LEU 87 - HA LEU 387 far 5 100 5 - 4.0-59.6 HG LEU 65 - HA LEU 87 far 4 76 5 - 4.5-12.7 ?HB3 LEU 73 - HA LEU 87 far 2 100 3 - 2.0-10.3 HG LEU 65 - HA LEU 387 far 0 76 0 - 9.1-86.9 QG2 VAL 119 - HA LEU 87 far 0 89 0 - 9.1-15.0 Violated in 3 structures by 0.01 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 41 - HB2 LEU 87 far 3 60 5 - 4.6-16.3 HA LEU 87 - HB2 LEU 387 far 0 100 0 - 7.4-89.8 HA ALA 95 - HB2 LEU 87 far 0 100 0 - 8.2-15.6 HA PRO 38 - HB2 LEU 87 far 0 68 0 - 9.0-25.0 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 13 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 86 + HB2 LEU 87 OK 61 100 63 97 2.5-7.8 2.1/3052=41, 3076/4.0=37, 3075/1092=30, ~3049=27...(20) HG LEU 84 - HB2 LEU 87 far 15 97 15 - 4.7-9.1 QB ARG 48 - HB2 LEU 87 far 7 68 10 - 4.9-14.3 HG LEU 86 - HB2 LEU 387 far 5 100 5 - 2.7-89.1 HG2 GLN 91 - HB2 LEU 87 far 2 60 3 - 5.0-10.6 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 5.4-10.5 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 6.9-18.4 HG LEU 87 - HB2 LEU 387 far 0 100 0 - 7.3-90.6 HG3 PRO 112 - HB2 LEU 387 far 0 95 0 - 8.2-84.3 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 8.8-68.5 HB3 ARG 74 - HB2 LEU 87 far 0 97 0 - 9.1-16.4 HB3 ARG 74 - HB2 LEU 387 far 0 97 0 - 9.3-86.5 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 84 + HB2 LEU 87 OK 23 100 25 93 2.7-6.9 8320/4.0=33, 4.0/3131=27, 2997/3130=21, 2.3/3001=20...(18) ?HB3 LEU 73 - HB2 LEU 87 far 10 95 10 - 4.2-10.5 QD1 LEU 65 - HB2 LEU 87 far 5 93 5 - 3.9-11.2 ?HB3 LEU 73 - HB2 LEU 387 far 2 95 3 - 4.4-88.6 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 5.1-9.3 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 6.5-53.0 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 6.9-16.0 QD1 LEU 87 - HB2 LEU 387 far 0 100 0 - 7.2-57.0 QD2 LEU 89 - HB2 LEU 387 far 0 100 0 - 7.5-51.6 QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 8.5-56.2 QD2 LEU 45 - HB2 LEU 387 far 0 97 0 - 10.0-53.7 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 7 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 ?HB3 LEU 73 - HB2 LEU 87 far 12 100 13 - 4.2-10.5 ?HB3 LEU 73 - HB2 LEU 387 far 5 100 5 - 4.4-88.6 QD2 LEU 87 - HB2 LEU 387 far 5 100 5 - 5.0-58.9 HG LEU 65 - HB2 LEU 87 far 4 76 5 - 5.1-15.2 HG LEU 65 - HB2 LEU 387 far 0 76 0 - 8.9-85.6 QG2 VAL 119 - HB2 LEU 87 far 0 89 0 - 9.2-17.2 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 + HA VAL 88 OK 91 100 93 99 3.7-5.7 4.0/376=47, ~1119=44, 1117/3.0=40, 5.8=36...(19) QB GLN 107 - HA VAL 88 far 0 73 0 - 7.8-16.1 Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 1.9-3.1 3.2=100 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 8.4-14.3 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 3.0-3.9 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 7 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HB VAL 88 far 7 99 8 - 4.8-13.9 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 7.5-13.0 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 9.4-16.9 QG1 VAL 119 - HB VAL 388 far 0 87 0 - 9.6-50.0 QG2 VAL 88 - HB VAL 388 far 0 100 0 - 9.8-56.3 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 21 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 85 + HA GLN 82 OK 45 80 78 72 1.8-6.9 ~1057=33, 5.2/385=26, 3037/3.0=16, 5.8/381=16...(7) HG3 GLU 67 - HA LEU 89 far 5 96 5 - 4.0-17.8 HG3 GLU 114 - HA GLN 82 far 4 82 5 - 3.0-16.3 HG3 GLU 114 - HA GLN 382 far 2 82 3 - 4.9-83.3 HG3 GLU 76 - HA GLN 82 far 2 66 3 - 4.2-15.1 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 5.4-10.7 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 5.6-13.3 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 6.2-12.7 HG3 GLU 76 - HA LEU 89 far 0 87 0 - 7.0-20.7 HG3 GLU 114 - HA LEU 389 far 0 100 0 - 7.3-85.7 HB2 GLN 64 - HA LEU 389 far 0 89 0 - 7.9-91.8 HB2 GLN 64 - HA LEU 89 far 0 89 0 - 8.2-17.5 HG2 PRO 58 - HA LEU 89 far 0 100 0 - 8.4-14.9 HG2 PRO 58 - HA LEU 389 far 0 100 0 - 8.6-83.2 HB2 LEU 89 - HA GLN 382 far 0 83 0 - 8.9-89.5 HG3 GLU 85 - HA GLN 382 far 0 80 0 - 9.0-91.7 HG2 PRO 40 - HA GLN 82 far 0 83 0 - 9.1-18.6 HB VAL 119 - HA LEU 89 far 0 100 0 - 9.3-15.6 HB2 LEU 89 - HA LEU 389 far 0 100 0 - 9.6-91.1 HG3 GLU 85 - HA LEU 389 far 0 99 0 - 10.0-89.4 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 2 out of 27 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-4.2 2.1/856=89, 4.3=73, 2.1/859=72, 1145/3.6=48...(10) QB LEU 84 + HA LEU 89 OK 23 73 38 83 3.5-8.6 2999/3.0=38, 3138/5.4=27, 8247/3.8=25, ~470=14...(11) QB LEU 84 - HA GLN 82 poor 15 54 28 - 3.6-7.1 HB3 ARG 108 - HA GLN 82 far 4 58 8 - 4.1-20.2 HB2 ARG 78 - HA GLN 82 far 4 43 10 - 4.3-11.1 HG LEU 89 - HA GLN 82 far 4 83 5 - 4.2-14.2 HG3 PRO 109 - HA GLN 82 far 3 67 5 - 3.9-16.8 QD LYS 80 - HA LEU 89 far 2 97 3 - 4.5-16.4 HG3 PRO 109 - HA LEU 89 far 2 89 3 - 5.2-11.9 HB2 LEU 62 - HA LEU 389 far 2 81 3 - 5.0-87.4 HB2 LEU 62 - HA LEU 89 far 2 81 3 - 5.1-10.7 QD LYS 80 - HA GLN 82 far 0 77 0 - 5.7-8.9 HB3 ARG 108 - HA LEU 89 far 0 78 0 - 6.1-15.9 HB3 ARG 108 - HA LEU 389 far 0 78 0 - 6.7-85.6 HG3 PRO 109 - HA LEU 389 far 0 89 0 - 6.8-83.3 HG LEU 89 - HA GLN 382 far 0 83 0 - 7.0-87.2 HG2 ARG 70 - HA GLN 82 far 0 74 0 - 7.8-13.0 HG LEU 89 - HA LEU 389 far 0 100 0 - 8.1-89.5 QB LEU 84 - HA GLN 382 far 0 54 0 - 8.2-68.4 HG2 ARG 70 - HA GLN 382 far 0 74 0 - 8.3-88.4 QD LYS 80 - HA GLN 382 far 0 77 0 - 8.6-73.5 HG2 ARG 70 - HA LEU 89 far 0 95 0 - 9.0-18.8 HB2 LEU 62 - HA GLN 82 far 0 60 0 - 9.5-19.5 HG3 PRO 109 - HA GLN 382 far 0 67 0 - 9.5-81.0 Violated in 1 structures by 0.02 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.45 A): 2 out of 13 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 1.7-3.8 859=82, 2.1/856=79, 2.1/363=46, 3196/3.0=42...(9) QD2 LEU 93 + HA LEU 89 OK 48 87 78 72 1.8-8.7 1147/3.6=18, 3266/4.3=18, 3278=16, 369/3.0=16...(9) QD1 LEU 89 - HA GLN 82 lone 3 83 40 10 3.0-11.2 1951/385=6, 859=3 HG LEU 73 - HA GLN 82 far 0 54 0 - 5.3-10.0 QD1 LEU 89 - HA GLN 382 far 0 83 0 - 6.1-56.2 QD1 LEU 89 - HA LEU 389 far 0 100 0 - 7.7-58.0 HG LEU 73 - HA LEU 89 far 0 73 0 - 7.9-15.1 QD2 LEU 93 - HA GLN 82 far 0 66 0 - 8.3-14.3 QD2 LEU 93 - HA LEU 389 far 0 87 0 - 8.4-55.4 HG LEU 73 - HA GLN 382 far 0 54 0 - 8.5-84.4 Violated in 3 structures by 0.03 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 2 out of 18 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.6-3.7 856=100, 3184/3.0=56, 2.1/859=55, 2.1/363=41...(10) QD1 LEU 84 + HA GLN 82 OK 20 82 25 97 2.9-7.3 8318=77, 3024/385=31, 8316/4.7=29, 1074/3.6=20...(17) QD1 LEU 65 - HA LEU 89 far 16 90 18 - 1.3-11.5 QD1 LEU 65 - HA LEU 389 far 5 90 5 - 1.9-56.7 QD2 LEU 89 - HA GLN 382 far 2 83 3 - 4.3-55.1 QD2 LEU 89 - HA GLN 82 far 2 83 3 - 4.5-11.1 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 4.8-10.2 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 5.7-8.1 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 5.8-9.5 QD2 LEU 89 - HA LEU 389 far 0 100 0 - 6.1-57.1 QD1 LEU 87 - HA GLN 382 far 0 82 0 - 6.8-55.8 QD1 LEU 65 - HA GLN 82 far 0 69 0 - 7.8-14.2 QD2 LEU 45 - HA LEU 89 far 0 99 0 - 8.8-18.4 QD1 LEU 84 - HA GLN 382 far 0 82 0 - 9.4-56.1 QD1 LEU 65 - HA GLN 382 far 0 69 0 - 9.8-57.5 Violated in 3 structures by 0.03 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 13 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 82 - HB2 LEU 89 far 11 89 13 - 5.6-13.3 HA ALA 116 - HB2 LEU 389 far 2 97 3 - 5.2-85.0 HA LEU 65 - HB2 LEU 89 far 2 87 3 - 2.6-16.0 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 6.0-11.9 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 6.1-16.2 HA ALA 115 - HB2 LEU 389 far 0 100 0 - 6.5-83.9 QA GLY 106 - HB2 LEU 89 far 0 90 0 - 6.7-15.3 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 7.2-13.9 HA GLN 59 - HB2 LEU 389 far 0 83 0 - 8.4-86.5 HA GLN 82 - HB2 LEU 389 far 0 89 0 - 8.9-89.5 HA LEU 65 - HB2 LEU 389 far 0 87 0 - 9.2-89.7 HA LEU 89 - HB2 LEU 389 far 0 100 0 - 9.6-91.1 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): 2 out of 14 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 + HB2 LEU 89 OK 29 73 45 89 1.6-9.7 2999/1.8=51, 8247/3.1=31, 3138/5.8=26, 7.4/1888=15...(12) HG3 PRO 109 - HB2 LEU 89 far 9 89 10 - 4.3-13.4 HB3 ARG 108 - HB2 LEU 89 far 8 78 10 - 4.9-15.8 QD LYS 80 - HB2 LEU 89 far 5 97 5 - 3.8-15.7 HB2 LEU 62 - HB2 LEU 89 far 2 81 3 - 4.0-13.2 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 5.8-88.0 HG3 PRO 109 - HB2 LEU 389 far 0 89 0 - 5.8-83.9 HB3 ARG 108 - HB2 LEU 389 far 0 78 0 - 7.1-86.3 HG LEU 89 - HB2 LEU 389 far 0 100 0 - 7.9-90.2 HG2 ARG 70 - HB2 LEU 89 far 0 95 0 - 8.7-16.9 HB2 ARG 78 - HB2 LEU 89 far 0 60 0 - 9.7-17.1 Violated in 0 structures by 0.00 A. Peak 369 from c13no.peaks (0.81, 2.27, 42.58 ppm; 3.75 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 93 + HB2 LEU 89 OK 50 87 68 85 2.3-8.5 ~3270=33, 3266/3.0=30, 4.7/1175=28, 1147/1144=22...(9) ?HB3 LEU 73 - HB2 LEU 89 far 2 98 3 - 4.6-14.0 HG LEU 73 - HB2 LEU 89 far 0 73 0 - 5.6-13.6 QD1 LEU 89 - HB2 LEU 389 far 0 100 0 - 6.9-58.6 HG LEU 73 - HB2 LEU 389 far 0 73 0 - 9.4-81.9 QD2 LEU 93 - HB2 LEU 389 far 0 87 0 - 9.5-56.0 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 8 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 89 far 17 100 18 - 4.4-9.1 QD1 LEU 84 - HB2 LEU 89 far 10 100 10 - 4.1-11.2 QD1 LEU 65 - HB2 LEU 89 far 5 90 5 - 3.1-10.1 ?HB3 LEU 73 - HB2 LEU 89 far 2 95 3 - 4.6-14.0 QD1 LEU 65 - HB2 LEU 389 far 2 90 3 - 4.0-57.6 QD2 LEU 89 - HB2 LEU 389 far 0 100 0 - 6.0-57.7 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 8 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLU 113 - HA GLU 390 far 2 99 3 - 3.0-87.5 HG3 GLN 64 - HA GLU 90 far 0 97 0 - 6.1-18.0 HG3 GLN 71 - HA GLU 90 far 0 78 0 - 7.0-18.6 HG2 GLU 113 - HA GLU 90 far 0 99 0 - 7.1-14.1 QG GLN 82 - HA GLU 90 far 0 68 0 - 8.4-15.2 QG GLN 82 - HA GLU 390 far 0 68 0 - 8.7-71.7 HG3 GLN 59 - HA GLU 90 far 0 78 0 - 9.1-20.7 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 14 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-3.4 3.4=100 QB GLU 85 - HA GLU 90 poor 20 89 23 - 3.5-9.0 QB GLU 67 - HA GLU 90 far 2 87 3 - 3.4-14.6 QG GLU 53 - HA GLU 90 far 0 95 0 - 5.4-16.0 QB GLN 59 - HA GLU 90 far 0 57 0 - 6.0-17.6 QB GLU 114 - HA GLU 90 far 0 68 0 - 6.4-14.1 HB2 LEU 118 - HA GLU 390 far 0 85 0 - 6.5-76.7 QB GLU 114 - HA GLU 390 far 0 68 0 - 6.8-61.2 QB GLU 85 - HA GLU 390 far 0 89 0 - 7.8-69.9 QB GLN 71 - HA GLU 90 far 0 100 0 - 8.0-16.5 HG3 MET 83 - HA GLU 90 far 0 97 0 - 8.5-14.4 HB3 GLN 64 - HA GLU 90 far 0 100 0 - 8.5-17.8 HB2 LEU 118 - HA GLU 90 far 0 85 0 - 9.2-17.5 HB2 LEU 68 - HA GLU 90 far 0 76 0 - 9.4-16.6 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 5 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.1-2.5 2.5=100 HA ALA 42 - QB GLU 90 far 2 78 3 - 5.7-21.6 HA ALA 43 - QB GLU 90 far 0 97 0 - 5.9-18.1 HA LEU 96 - QB GLU 90 far 0 60 0 - 6.9-11.9 HA ALA 43 - QB GLU 390 far 0 97 0 - 9.5-64.5 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 21 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 QB GLU 85 - QB GLU 90 poor 13 89 50 28 3.9-7.9 8.2/3204=12, ~409=10, 3033/7.6=9 QG GLU 53 - QB GLU 90 far 2 95 3 - 5.3-15.4 QB GLU 67 - QB GLU 90 far 2 87 3 - 2.0-12.1 QB GLU 114 - QB GLU 90 far 0 68 0 - 5.9-13.1 QB GLU 85 - QB GLU 390 far 0 89 0 - 6.0-49.6 QB GLN 71 - QB GLU 90 far 0 100 0 - 6.0-14.1 QB GLU 114 - QB GLU 390 far 0 68 0 - 6.2-41.9 HB2 LEU 118 - QB GLU 390 far 0 85 0 - 6.4-55.5 HB3 GLN 64 - QB GLU 90 far 0 100 0 - 6.6-14.9 HG3 MET 83 - QB GLU 90 far 0 97 0 - 6.7-12.0 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 6.7-15.1 HB2 LEU 68 - QB GLU 390 far 0 76 0 - 7.2-68.9 QB GLN 59 - QB GLU 90 far 0 57 0 - 7.3-15.8 QB GLN 71 - QB GLU 390 far 0 100 0 - 7.8-47.8 HG3 PRO 40 - QB GLU 90 far 0 60 0 - 8.2-17.7 HB2 GLU 60 - QB GLU 90 far 0 93 0 - 8.4-17.7 HG3 PRO 40 - QB GLU 390 far 0 60 0 - 8.8-60.1 QB GLN 59 - QB GLU 390 far 0 57 0 - 9.4-42.9 HB2 LEU 118 - QB GLU 90 far 0 85 0 - 9.6-16.7 QB GLU 67 - QB GLU 390 far 0 87 0 - 9.9-51.9 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 4 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 2 100 3 - 1.8-9.5 HB3 ARG 108 - HA GLN 91 far 0 71 0 - 8.2-20.3 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 7 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.7-3.8 3.9=100 HG LEU 87 - HA GLN 91 far 2 60 3 - 2.2-11.2 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 6.6-10.7 HG3 PRO 112 - HA GLN 391 far 0 90 0 - 8.2-87.1 QB ARG 66 - HA GLN 91 far 0 76 0 - 8.5-11.2 QB ARG 66 - HA GLN 391 far 0 76 0 - 9.3-67.4 HG LEU 84 - HA GLN 91 far 0 85 0 - 9.4-13.2 Violated in 2 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 2 out of 12 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 76 76 100 100 3.7-4.7 5.6=69, ~413=42, ~420=41, ~1158=38...(14) HA PRO 112 - QB GLN 91 far 5 97 5 - 6.2-9.1 HA GLN 71 - QB GLN 91 far 2 98 3 - 4.8-17.9 HB3 SER 111 - QB GLN 91 far 0 73 0 - 6.5-11.5 HA ARG 46 - QB GLN 91 far 0 97 0 - 7.2-20.9 HA ARG 46 - QB GLN 391 far 0 97 0 - 7.3-67.5 HA GLN 105 - QB GLN 91 far 0 100 0 - 8.1-14.3 HB3 SER 111 - QB GLN 391 far 0 73 0 - 8.8-63.7 HA GLN 59 - QB GLN 91 far 0 93 0 - 8.9-13.2 HA GLN 59 - QB GLN 391 far 0 93 0 - 9.7-61.1 HA GLN 71 - QB GLN 391 far 0 98 0 - 9.8-64.1 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 7 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 112 - QB GLN 91 far 16 90 18 - 4.3-9.3 HG LEU 87 - QB GLN 91 poor 12 60 20 - 3.5-8.6 QB ARG 66 - QB GLN 91 far 0 76 0 - 5.6-11.1 HG LEU 84 - QB GLN 91 far 0 85 0 - 6.1-11.0 QB ARG 66 - QB GLN 391 far 0 76 0 - 6.3-48.9 HG3 PRO 112 - QB GLN 391 far 0 90 0 - 8.4-66.4 Violated in 0 structures by 0.00 A. Peak 383 from c13no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 384 from c13no.peaks (3.10, 3.99, 61.73 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 5.8-13.6 HA CYS 69 - HA PHE 92 far 0 93 0 - 5.9-19.6 HB2 CYS 49 - HA PHE 92 far 0 81 0 - 9.3-23.9 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 9 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.5-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 76 95 88 92 2.4-6.9 108/2.4=37, 3746/3238=35, 685/1.8=28, 111/4.4=21...(11) HA GLN 91 - HB2 PHE 92 poor 19 76 25 - 4.6-6.0 HB3 SER 111 - HB2 PHE 92 lone 3 100 43 8 3.2-9.4 474/473=4, 108/2.4=3 HB3 SER 111 - HB2 PHE 392 far 0 100 0 - 6.6-89.4 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 6.6-10.8 HD2 PRO 75 - HB2 PHE 92 far 0 99 0 - 9.3-19.2 HB3 SER 79 - HB2 PHE 392 far 0 100 0 - 9.6-88.9 HA PRO 112 - HB2 PHE 392 far 0 95 0 - 9.7-89.0 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): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 GLN 101 + HA LEU 93 OK 27 83 55 59 2.0-6.7 4065/3332=29, 4064/3260=14, 4.5/455=13, 3267/881=11...(6) HB3 GLU 113 - HA LEU 393 far 2 96 3 - 4.3-89.0 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 5.4-11.6 HG LEU 118 - HA LEU 393 far 0 100 0 - 6.4-82.5 HG LEU 118 - HA LEU 93 far 0 100 0 - 6.6-12.1 HB2 ARG 74 - HA LEU 93 far 0 98 0 - 7.6-22.8 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 8.6-12.5 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 8.7-16.8 HG LEU 122 - HA LEU 93 far 0 100 0 - 8.9-14.8 HB2 LEU 65 - HA LEU 393 far 0 90 0 - 9.1-87.4 HB3 GLU 113 - HA LEU 93 far 0 96 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 13 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-3.6 874=92, 2.1/881=82, 3285/2.9=60, 3265/3261=38...(17) HB2 PRO 109 - HA LEU 93 far 2 99 3 - 3.4-15.1 HB2 GLU 113 - HA LEU 393 far 0 83 0 - 5.6-89.5 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 7.6-11.6 QB GLU 54 - HA LEU 93 far 0 81 0 - 8.2-13.8 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.2-11.5 QB ARG 123 - HA LEU 93 far 0 76 0 - 8.3-14.2 HB2 PRO 109 - HA LEU 393 far 0 99 0 - 8.8-88.7 HB2 GLU 113 - HA LEU 93 far 0 83 0 - 8.9-14.6 HB2 GLU 81 - HA LEU 93 far 0 89 0 - 9.1-22.1 QG PRO 75 - HA LEU 93 far 0 97 0 - 9.7-20.8 QB GLU 76 - HA LEU 93 far 0 99 0 - 9.8-23.6 QG PRO 75 - HA LEU 393 far 0 97 0 - 9.9-63.3 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 2.1-4.0 3.9=100 HB3 LEU 96 + HA LEU 93 OK 82 92 90 99 2.0-6.1 3.1/3261=62, 3.1/3260=45, 3.0/3330=42, 5.7/3274=27...(18) QD1 LEU 118 - HA LEU 93 far 5 100 5 - 4.3-12.1 QD1 LEU 118 - HA LEU 393 far 2 100 3 - 5.2-52.8 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 6.1-9.6 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 6.7-11.4 QD2 LEU 118 - HA LEU 393 far 0 83 0 - 7.3-51.4 QD1 LEU 93 - HA LEU 393 far 0 100 0 - 9.5-58.0 Violated in 0 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.6-2.4 881=100, 2.1/389=51, 3318/3261=43, 3294/2.9=39...(22) QD1 LEU 89 - HA LEU 93 far 4 87 5 - 3.4-8.7 Violated in 0 structures by 0.00 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.8-3.0 2.9=100 HA2 GLY 94 + HB2 LEU 93 OK 99 100 100 100 3.9-5.1 2.9/1176=61, ~1178=41, 871/1.8=38, ~3283=38...(22) HA LEU 84 - HB2 LEU 93 far 0 97 0 - 7.9-13.6 HA LEU 62 - HB2 LEU 393 far 0 60 0 - 7.9-89.9 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 8.8-11.5 HA LEU 45 - HB2 LEU 393 far 0 97 0 - 9.7-79.2 HA LEU 45 - HB2 LEU 93 far 0 97 0 - 9.7-22.4 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 15 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 2 99 3 - 4.5-15.6 HB2 GLU 113 - HB2 LEU 393 far 2 83 3 - 3.2-87.1 HB2 GLU 81 - HB2 LEU 93 far 0 89 0 - 7.3-20.6 HB2 PRO 109 - HB2 LEU 393 far 0 99 0 - 7.4-85.8 QG PRO 75 - HB2 LEU 93 far 0 97 0 - 7.7-19.9 QG PRO 75 - HB2 LEU 393 far 0 97 0 - 7.8-65.2 QB ARG 70 - HB2 LEU 93 far 0 87 0 - 8.6-18.5 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 8.6-14.0 QB GLU 76 - HB2 LEU 93 far 0 99 0 - 8.7-22.4 HB3 GLU 60 - HB2 LEU 93 far 0 99 0 - 9.1-19.1 HB3 PRO 98 - HB2 LEU 93 far 0 99 0 - 9.3-14.0 HB2 GLU 113 - HB2 LEU 93 far 0 83 0 - 9.4-15.1 QB GLN 82 - HB2 LEU 393 far 0 100 0 - 9.7-66.6 QB GLU 54 - HB2 LEU 93 far 0 81 0 - 10.0-14.6 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 9 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.9-2.6 3.1=100 HB3 LEU 96 - HB2 LEU 93 far 5 92 5 - 4.8-8.8 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 5.4-8.4 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 5.4-12.3 QD1 LEU 118 - HB2 LEU 393 far 0 100 0 - 6.3-51.1 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 7.9-13.0 QD2 LEU 118 - HB2 LEU 393 far 0 83 0 - 8.2-50.4 QG1 VAL 88 - HB2 LEU 393 far 0 63 0 - 9.0-56.9 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 6 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 89 - HB2 LEU 93 far 15 87 18 - 3.1-8.4 HG LEU 73 - HB2 LEU 93 far 0 99 0 - 7.3-18.5 QD1 LEU 45 - HB2 LEU 93 far 0 78 0 - 8.2-22.3 QD1 LEU 89 - HB2 LEU 393 far 0 87 0 - 9.4-57.8 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - HA ALA 95 far 0 99 0 - 6.0-20.7 QG ARG 48 - HA ALA 395 far 0 99 0 - 6.1-59.7 QG ARG 66 - HA ALA 95 far 0 81 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 87 - QB ALA 95 far 0 100 0 - 4.8-10.6 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): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 101 + HA PRO 98 OK 45 71 70 91 1.6-5.7 3.8/3433=26, 3.5/476=26, 3.5/478=25, 4095=25...(12) QG GLN 105 - HA PRO 98 far 0 100 0 - 5.9-9.3 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 9 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 93 - HA PRO 98 far 0 99 0 - 6.3-11.8 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.5-9.8 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.4-9.4 QB ARG 123 - HA PRO 98 far 0 92 0 - 7.6-13.0 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.1-14.0 HB2 PRO 109 - HA PRO 98 far 0 100 0 - 8.4-19.4 HB3 PRO 126 - HA PRO 398 far 0 99 0 - 9.3-75.0 QB GLU 54 - HA PRO 398 far 0 60 0 - 9.4-69.1 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 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 3 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 12 97 13 - 3.9-5.7 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 6.5-8.8 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 7 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 7.7-13.5 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 8.1-15.1 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 8.8-12.1 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 8.8-14.6 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.9-11.4 QB GLU 54 - HB2 PRO 398 far 0 60 0 - 9.7-69.6 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 4 structures by 0.02 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 2 out of 10 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 + HB3 PRO 98 OK 58 97 88 68 3.9-5.5 5.5=24, 416/6.3=15, ~3444=15, ~3445=14...(8) HD2 PRO 112 - HB VAL 104 far 0 39 0 - 5.2-12.9 HA ALA 102 - HB VAL 104 far 0 37 0 - 5.2-7.6 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.5-6.6 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 6.3-8.6 HA PRO 98 - HB VAL 104 far 0 74 0 - 6.5-9.8 HA GLU 99 - HB VAL 104 far 0 69 0 - 7.7-10.5 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 9.3-11.1 HA LEU 86 - HB VAL 104 far 0 37 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 411 from c13no.peaks (2.40, 1.99, 32.61 ppm; 2.74 A): 1 out of 13 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - HB3 PRO 98 far 9 71 13 - 3.6-8.4 QG GLN 105 - HB VAL 104 far 2 74 3 - 3.6-7.1 HG2 GLU 114 - HB VAL 104 far 2 70 3 - 2.1-12.7 HG2 GLN 101 - HB VAL 104 far 1 45 3 - 3.9-7.6 HB2 PRO 58 - HB VAL 404 far 0 72 0 - 4.5-89.3 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 6.5-9.3 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 7.8-11.3 HG2 GLU 81 - HB VAL 104 far 0 58 0 - 8.4-23.1 HG2 GLU 85 - HB VAL 104 far 0 70 0 - 8.4-18.5 QG GLN 105 - HB VAL 404 far 0 74 0 - 8.6-66.2 HB2 PRO 98 - HB VAL 104 far 0 74 0 - 8.8-12.1 HG2 GLU 114 - HB VAL 404 far 0 70 0 - 9.7-89.7 Violated in 0 structures by 0.00 A. Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HA ALA 116 - HB VAL 404 far 1 41 3 - 3.3-88.3 HA ALA 116 - HB VAL 104 far 0 41 0 - 6.0-9.2 HD2 PRO 98 - HB VAL 104 far 0 74 0 - 8.9-12.1 Violated in 16 structures by 0.09 A. Peak 414 from c13no.peaks (4.15, 4.15, 59.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 99 + HA GLU 99 OK 100 100 - 100 HA PHE 50 + HA PHE 50 OK 80 80 - 100 Peak 415 from c13no.peaks (2.04, 4.15, 59.94 ppm; 2.80 A): 1 out of 11 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HG LEU 68 - HA PHE 50 far 2 84 3 - 3.9-11.6 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 4.8-8.4 QG PRO 126 - HA GLU 399 far 0 78 0 - 5.8-60.2 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.9-7.7 QG PRO 38 - HA PHE 50 far 0 86 0 - 6.4-19.7 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.7-7.1 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 8.1-19.5 QB GLU 54 - HA GLU 99 far 0 63 0 - 8.6-15.7 QB GLU 54 - HA GLU 399 far 0 63 0 - 8.8-72.6 QG PRO 126 - HA GLU 99 far 0 78 0 - 8.8-20.2 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 7 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.9-3.4 1411=100, 3450/3.6=34, 1613/2034=25, 1192/3.0=18...(11) HB2 PRO 126 - HA GLU 399 far 0 68 0 - 6.2-80.4 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 8.4-13.1 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 8.9-22.7 HB VAL 88 - HA PHE 350 far 0 74 0 - 9.4-89.3 HB2 LEU 87 - HA PHE 50 far 0 79 0 - 9.6-20.5 HB VAL 88 - HA PHE 50 far 0 74 0 - 9.6-20.8 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 6 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 poor 11 45 25 - 3.9-5.3 HA ARG 74 - HB2 GLU 113 far 0 43 0 - 4.6-18.2 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.6 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.3-8.6 HD2 PRO 112 - HB2 GLU 413 far 0 45 0 - 8.8-88.6 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 9 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 PRO 126 - QB GLU 399 far 0 68 0 - 5.3-62.1 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 5.6-11.7 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 6.3-21.1 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 7.1-85.1 HB2 LEU 87 - HB2 GLU 413 far 0 53 0 - 8.8-79.5 HB2 LEU 87 - HB2 GLU 113 far 0 53 0 - 8.9-14.6 HB2 PRO 126 - HB2 GLU 413 far 0 33 0 - 9.6-69.5 HG3 GLU 60 - HB2 GLU 413 far 0 48 0 - 9.9-93.5 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): 3 out of 5 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.2-2.3 3.0=100 HG2 ARG 103 + HA ILE 100 OK 79 87 93 98 2.1-5.0 3548=63, 2.5/3551=46, 1.8/3549=41, 4.8/737=33...(20) HG2 ARG 123 + HA ILE 100 OK 30 99 38 80 3.2-11.4 625/3.2=25, 1.8/3549=23, 3548=19, 631/2732=11...(16) HB3 ARG 124 - HA ILE 100 far 0 90 0 - 6.4-15.1 HG2 ARG 123 - HA ILE 400 far 0 99 0 - 6.8-87.9 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 3 out of 6 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.3-2.9 3.2=90, 3.0/2732=42, 3.2/424=37, 3.2/3482=32...(34) QD1 ILE 100 + HA ILE 100 OK 82 83 100 99 1.9-4.1 2732=57, 2.1/424=48, 3.0/1617=46, 2.1/3482=40...(31) QQG VAL 104 + HA ILE 100 OK 30 63 55 87 2.3-5.4 3.2/737=33, 1.9/3455=23, 5.4/3551=12, 5.8/3548=11...(21) HB3 LEU 96 - HA ILE 100 far 0 83 0 - 4.7-8.7 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 5.1-9.8 QD2 LEU 118 - HA ILE 400 far 0 92 0 - 6.4-57.2 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.6-4.2 3.9=100 HB3 LEU 122 + HA ILE 100 OK 46 99 70 66 3.2-15.4 3.1/4005=31, 429/3.0=17, 3.1/425=12, ~3994=12...(10) HB3 LEU 122 - HA ILE 400 far 0 99 0 - 7.0-89.6 Violated in 4 structures by 0.02 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 2.7-4.2 2734=87, 2.1/2732=73, 1.8/3482=64, 3.2/1617=60...(27) Violated in 8 structures by 0.19 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 5 out of 7 assignments used, quality = 1.00: * QD1 ILE 100 + HA ILE 100 OK 100 100 100 100 1.9-4.1 2732=68, 2.1/424=48, 3.0/1617=46, 2.1/3482=40...(32) QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.3-2.9 3.2=90, 3.0/2732=42, 3.2/424=37, 3.2/3482=32...(32) QD1 LEU 122 + HA ILE 100 OK 66 97 90 76 1.9-12.8 4005=26, 4007/3551=17, 3994/3.0=13, 4013/3.9=11...(21) QD2 LEU 122 + HA ILE 100 OK 60 96 90 70 1.8-13.2 2.1/4005=23, 4008/3551=22, 3.1/423=11, ~3994=8...(16) QQG VAL 104 + HA ILE 100 OK 48 99 55 89 2.3-5.4 3.2/737=33, 1.9/3455=23, 3583/3.0=13, 3597/5.4=13...(23) QD1 LEU 122 - HA ILE 400 far 0 97 0 - 4.8-59.0 QD2 LEU 122 - HA ILE 400 far 0 96 0 - 5.9-58.8 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 3 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 SER 111 - HB ILE 100 far 0 89 0 - 7.6-16.0 HA PHE 92 - HB ILE 100 far 0 87 0 - 8.2-12.4 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 3 out of 7 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 82 83 100 99 2.0-3.2 3.2=78, 2732/3.0=32, ~1611=24, 3472/3464=19...(29) QQG VAL 104 + HB ILE 100 OK 35 63 68 83 2.0-5.2 3591/3463=16, ~3480=15, 2.3/3483=12, 3592/3464=12...(22) QD2 LEU 118 - HB ILE 100 far 9 92 10 - 3.8-10.3 HB3 LEU 96 - HB ILE 100 far 4 83 5 - 2.1-7.9 QD2 LEU 118 - HB ILE 400 far 0 92 0 - 7.2-57.3 QD2 LEU 86 - HB ILE 100 far 0 97 0 - 9.7-19.6 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 122 + HB ILE 100 OK 32 99 58 57 2.1-16.8 423/3.0=13, 3.1/431=10, 3.1/3050=9, ~4005=9...(16) HB3 LEU 122 - HB ILE 400 far 0 99 0 - 5.9-89.5 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 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 5 out of 8 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.0-3.2 3.2=78, 2732/3.0=38, ~1611=24, 3472/3464=23...(28) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HB ILE 100 OK 63 97 93 70 1.7-13.5 4005/3.0=18, 4013/2.9=15, 2.1/3050=10, 3994/4.0=10...(23) QQG VAL 104 + HB ILE 100 OK 58 99 68 88 2.0-5.2 3591/3463=25, 3592/3464=19, ~3480=15, 2.3/3483=12...(24) QD2 LEU 122 + HB ILE 100 OK 54 96 88 64 1.8-14.4 3050=15, 4010/2.9=11, 4008/3459=9, 3.1/429=9...(19) QD1 LEU 122 - HB ILE 400 far 2 97 3 - 4.4-57.9 QD2 LEU 122 - HB ILE 400 far 0 96 0 - 6.2-58.7 QD2 LEU 86 - HB ILE 100 far 0 97 0 - 9.7-19.6 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 2.2-2.9 3.0=100 HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.2-4.2 4089=62, 1.8/434=58, 4105/2.9=37, ~437=28...(32) HB3 PRO 97 - HA GLN 101 far 0 78 0 - 6.7-8.0 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 7.2-11.1 QB GLU 99 - HA GLN 101 far 0 97 0 - 7.3-7.8 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 7.6-89.8 Violated in 0 structures by 0.00 A. Peak 434 from c13no.peaks (2.37, 3.56, 60.67 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.3-3.9 3.8=86, 1.8/4089=68, 437/3.0=68, 3511/3.0=65...(31) QG GLU 99 - HA GLN 101 far 0 65 0 - 6.1-6.8 HG2 GLU 114 - HA GLN 101 far 0 71 0 - 6.2-14.2 HB2 PRO 58 - HA GLN 401 far 0 63 0 - 6.3-90.2 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 6.8-10.5 HG2 GLU 67 - HA GLN 101 far 0 98 0 - 9.8-21.7 Violated in 6 structures by 0.03 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 2.86 A): 1 out of 8 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 100 2.3-3.0 3.0=87, 3511/1.8=63, 434/3.0=34, 4109/4.0=23...(22) QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.0-7.4 QG GLU 99 - HB2 GLU 125 far 0 49 0 - 6.3-18.6 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 7.3-12.3 HG2 GLU 114 - HB2 GLN 101 far 0 71 0 - 8.0-16.4 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 9.0-89.4 QG GLU 99 - HB2 GLU 425 far 0 49 0 - 9.6-66.6 HB2 PRO 58 - HB2 GLU 125 far 0 46 0 - 9.9-18.4 Violated in 4 structures by 0.02 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 118 - HA ALA 402 far 0 83 0 - 8.5-85.8 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 - QB ALA 102 poor 18 60 30 - 3.2-5.1 HA GLU 99 - QB ALA 102 poor 17 85 50 40 3.0-5.1 2033/2.9=19, 3.6/1794=9, 5.4/3448=9, 2032/5.3=8 HA PHE 50 - QB ALA 42 far 0 63 0 - 7.6-14.0 HA ARG 74 - QB ALA 42 far 0 67 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 2.99 A): 1 out of 21 assignments used, quality = 0.99: * HB2 ARG 103 + HA ARG 103 OK 99 100 100 99 2.5-3.0 3.0=99 QG PRO 75 - HA LEU 86 far 0 65 0 - 4.8-15.2 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 5.3-21.6 HB2 PRO 109 - HA LEU 386 far 0 68 0 - 5.3-77.6 HB2 GLU 113 - HA LEU 386 far 0 49 0 - 5.5-83.0 QB GLN 82 - HA LEU 86 far 0 69 0 - 5.8-9.1 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 6.2-15.5 HG LEU 93 - HA ARG 103 far 0 100 0 - 6.6-11.9 HG LEU 93 - HA LEU 86 far 0 69 0 - 7.0-11.9 HB2 PRO 109 - HA LEU 86 far 0 68 0 - 7.3-16.9 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 7.7-12.7 QB ARG 123 - HA ARG 103 far 0 78 0 - 7.8-13.5 QB ARG 70 - HA LEU 86 far 0 55 0 - 7.8-13.1 QB ARG 123 - HA ARG 403 far 0 78 0 - 8.1-66.5 QB GLU 76 - HA LEU 86 far 0 68 0 - 8.1-16.4 HB3 PRO 126 - HA ARG 403 far 0 93 0 - 8.3-76.2 HB2 PRO 109 - HA ARG 403 far 0 100 0 - 8.7-88.1 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 9.0-13.3 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 9.3-11.1 QB GLN 82 - HA LEU 386 far 0 69 0 - 9.5-67.2 HB2 GLU 81 - HA ARG 103 far 0 87 0 - 9.9-28.3 Violated in 14 structures by 0.01 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 24 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 PRO 112 - HA LEU 86 far 3 67 5 - 1.4-12.9 HB3 GLU 113 - HA LEU 386 far 2 69 3 - 4.1-83.6 HG LEU 122 - HA ARG 403 far 0 85 0 - 5.4-87.9 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 5.9-16.5 HB3 PRO 109 - HA LEU 386 far 0 34 0 - 6.1-78.3 HG LEU 122 - HA ARG 103 far 0 85 0 - 6.1-11.0 HB3 PRO 112 - HA LEU 386 far 0 67 0 - 6.3-86.6 QB ALA 61 - HA LEU 86 far 0 47 0 - 6.9-15.7 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 7.0-11.4 HB3 GLU 113 - HA LEU 86 far 0 69 0 - 7.3-16.3 HG LEU 118 - HA ARG 403 far 0 85 0 - 7.6-89.6 HG LEU 118 - HA ARG 103 far 0 85 0 - 7.7-12.9 HG LEU 118 - HA LEU 386 far 0 52 0 - 8.0-77.0 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 8.3-13.3 HG LEU 118 - HA LEU 86 far 0 52 0 - 8.3-18.4 HB2 LEU 93 - HA ARG 103 far 0 92 0 - 8.3-13.2 HB3 PRO 109 - HA ARG 403 far 0 60 0 - 8.5-86.4 HB2 LEU 93 - HA LEU 386 far 0 58 0 - 9.1-85.6 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 9.2-16.0 HB3 PRO 109 - HA ARG 103 far 0 60 0 - 9.2-14.2 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 9.6-15.9 HB2 ARG 74 - HA LEU 86 far 0 67 0 - 9.9-15.8 HB3 GLU 81 - HA ARG 103 far 0 73 0 - 9.9-28.2 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 9 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 2.7-4.1 4.3=76, 2.5/3544=74, 3.3/443=69, 2.5/3545=45...(17) HD2 ARG 108 - HA LEU 86 far 2 38 5 - 3.9-18.1 HA LEU 73 - HA LEU 86 far 0 65 0 - 5.7-11.7 HB2 PHE 47 - HA LEU 86 far 0 34 0 - 7.7-14.3 HD2 ARG 108 - HA LEU 386 far 0 38 0 - 8.4-83.3 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.1-10.8 QD ARG 46 - HA LEU 86 far 0 64 0 - 9.1-17.7 HD2 ARG 70 - HA LEU 86 far 0 57 0 - 9.6-15.7 QD ARG 124 - HA ARG 103 far 0 76 0 - 9.9-15.6 Violated in 14 structures by 0.07 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 5.9-12.5 HA LEU 118 - HB2 ARG 403 far 0 97 0 - 6.4-88.5 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.4-9.4 HA2 GLY 57 - HB2 ARG 403 far 0 68 0 - 9.9-90.2 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 2.59 A): 2 out of 6 assignments used, quality = 0.92: * HG2 ARG 103 + HB2 ARG 103 OK 90 100 100 90 2.3-2.9 2.9=68, 3.9/443=24, ~3544=15, 4.8/3569=13...(13) HB ILE 100 + HB2 ARG 103 OK 23 87 48 55 2.9-5.2 3459/3.3=8, 3495/4.0=8, 3.0/3455=6, ~3548=6...(18) HB2 LEU 122 - HB2 ARG 103 far 7 92 8 - 3.7-14.8 HG2 ARG 123 - HB2 ARG 103 far 2 97 3 - 3.9-12.7 HG2 ARG 123 - HB2 ARG 403 far 0 97 0 - 5.9-88.5 HB2 LEU 122 - HB2 ARG 403 far 0 92 0 - 6.6-88.2 Violated in 11 structures by 0.08 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 1.9-3.2 3.3=100 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 6.7-9.5 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 8.6-14.0 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 11 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 109 - HA VAL 104 far 9 71 13 - 4.3-10.3 HB2 PRO 109 - HA VAL 404 far 2 71 3 - 4.6-89.7 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 6.7-8.3 QB ARG 123 - HA VAL 104 far 0 99 0 - 8.2-12.0 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 8.3-20.5 QB ARG 123 - HA VAL 404 far 0 99 0 - 8.4-65.8 QG PRO 75 - HA VAL 104 far 0 81 0 - 8.5-24.0 HB3 GLU 81 - HA VAL 104 far 0 68 0 - 9.1-24.8 QG PRO 75 - HA VAL 404 far 0 81 0 - 9.5-57.7 HB3 PRO 126 - HA VAL 404 far 0 90 0 - 9.8-74.0 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 3 out of 11 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 1.9-2.5 2.3=100 QD1 ILE 100 + HA VAL 104 OK 39 99 55 72 2.9-6.5 2.1/3480=27, 2731=15, 726/3.0=12, 456/3.0=12...(14) QD1 LEU 122 + HA VAL 104 OK 33 100 83 40 1.9-11.2 726/3.0=10, 456/3.0=8, 3994/3572=7, 4007/7.3=5...(12) QD2 LEU 122 - HA VAL 104 far 10 100 10 - 3.6-11.9 QD1 LEU 122 - HA VAL 404 far 2 100 3 - 3.8-56.9 QG2 ILE 100 - HA VAL 104 far 2 63 3 - 4.2-7.4 QD2 LEU 122 - HA VAL 404 far 0 100 0 - 6.4-55.1 QD2 LEU 86 - HA VAL 104 far 0 87 0 - 6.9-17.2 QQG VAL 104 - HA VAL 404 far 0 100 0 - 9.6-40.0 QD2 LEU 86 - HA VAL 404 far 0 87 0 - 9.7-45.9 QG2 VAL 77 - HA VAL 104 far 0 93 0 - 9.9-23.8 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 12 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.3-3.0 3.0=100 HA2 GLY 110 - HB VAL 104 far 4 78 5 - 2.4-12.9 HD3 PRO 112 - HB VAL 104 far 0 98 0 - 5.1-12.9 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 5.6-9.4 HA GLU 113 - HB VAL 104 far 0 100 0 - 6.1-12.9 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 6.5-11.9 HD3 PRO 58 - HB VAL 404 far 0 87 0 - 7.0-90.1 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 7.3-11.4 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 7.5-13.1 HA GLU 113 - HB VAL 404 far 0 100 0 - 7.7-85.8 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.1-8.7 HA LEU 62 - HB VAL 404 far 0 90 0 - 9.1-84.1 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 3 out of 16 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QD1 ILE 100 + HB VAL 104 OK 47 99 83 58 1.6-5.1 ~3480=14, 2732/3455=13, 726/728=12, 2731/3.0=11...(10) QD1 LEU 122 + HB VAL 104 OK 31 100 85 36 2.0-11.0 726/728=10, 452/3.0=8, 4005/3455=6, 4015=6...(8) QD2 LEU 122 - HB VAL 104 far 12 100 13 - 3.9-12.1 QG2 ILE 100 - HB VAL 104 far 3 63 5 - 2.1-6.8 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 5.1-8.5 QD1 LEU 122 - HB VAL 404 far 0 100 0 - 5.7-55.7 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 5.8-6.7 QD2 LEU 86 - HB VAL 104 far 0 87 0 - 6.2-16.5 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 7.0-14.6 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 7.0-14.7 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.1-9.2 QD2 LEU 122 - HB VAL 404 far 0 100 0 - 8.3-54.9 QD1 LEU 122 - HB3 PRO 398 far 0 74 0 - 8.9-58.5 QD2 LEU 122 - HB3 PRO 398 far 0 73 0 - 9.3-57.7 QQG VAL 104 - HB VAL 404 far 0 100 0 - 9.5-40.4 Violated in 0 structures by 0.00 A. Peak 458 from c13no.peaks (3.97, 3.97, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 Peak 459 from c13no.peaks (2.09, 3.97, 59.38 ppm; 2.91 A): 1 out of 18 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 12 97 13 - 1.6-9.8 QB GLU 85 - HA GLN 105 far 3 63 5 - 2.9-14.2 HB2 LEU 118 - HA GLN 405 far 0 68 0 - 5.5-84.8 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 6.0-12.4 QB GLN 105 - HA GLN 405 far 0 100 0 - 6.0-70.1 QB GLU 114 - HA GLN 105 far 0 85 0 - 6.0-11.2 QB PRO 75 - HA GLN 105 far 0 99 0 - 6.3-21.3 HG2 PRO 109 - HA GLN 405 far 0 97 0 - 7.0-87.6 QB GLU 114 - HA GLN 405 far 0 85 0 - 7.3-68.3 HB3 PRO 58 - HA GLN 105 far 0 83 0 - 7.4-12.6 HB2 PRO 112 - HA GLN 105 far 0 100 0 - 8.3-13.8 QB GLU 67 - HA GLN 105 far 0 65 0 - 8.4-20.7 HG3 PRO 97 - HA GLN 105 far 0 100 0 - 8.7-13.0 QB GLN 59 - HA GLN 105 far 0 92 0 - 9.0-15.7 HB3 PRO 58 - HA GLN 405 far 0 83 0 - 9.3-91.1 QB PRO 75 - HA GLN 405 far 0 99 0 - 9.6-62.3 QB GLU 85 - HA GLN 405 far 0 63 0 - 10.0-65.1 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 11 assignments used, quality = 0.98: * QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.0-3.3 3.3=89, 1215/3.0=48, ~1216=25, 2.3/517=23...(10) HG2 GLN 101 - HA GLN 105 far 3 68 5 - 4.1-9.7 HG2 GLU 85 - HA GLN 105 far 0 97 0 - 4.9-18.2 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 5.2-12.7 HG2 GLU 81 - HA GLN 105 far 0 89 0 - 5.2-24.8 HG2 GLU 76 - HA GLN 105 far 0 95 0 - 6.7-29.0 QG GLN 105 - HA GLN 405 far 0 100 0 - 7.5-69.0 HB2 PRO 58 - HA GLN 105 far 0 99 0 - 7.7-12.9 HG2 GLU 67 - HA GLN 105 far 0 68 0 - 8.0-23.7 HB2 PRO 58 - HA GLN 405 far 0 99 0 - 9.3-91.2 HG2 GLU 114 - HA GLN 405 far 0 97 0 - 9.4-90.7 Violated in 3 structures by 0.02 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 2 out of 17 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.1-2.5 2.5=100 QA GLY 106 + QB GLN 105 OK 58 78 100 74 3.4-4.5 4.5=31, 5.2/1216=20, 3606/2.1=19, 5.9/3600=15...(8) QA GLY 106 - QB GLN 405 far 4 78 5 - 3.3-49.8 HB3 SER 111 - QB GLN 105 far 2 83 3 - 3.8-13.3 HA PRO 112 - QB GLN 105 far 0 99 0 - 5.6-13.0 QA GLY 121 - QB GLN 105 far 0 100 0 - 5.7-13.9 HA GLN 105 - QB GLN 405 far 0 100 0 - 6.0-70.1 HA GLN 91 - QB GLN 105 far 0 100 0 - 6.5-14.4 HA PHE 92 - QB GLN 105 far 0 85 0 - 6.6-13.0 HA GLN 82 - QB GLN 105 far 0 81 0 - 7.6-20.7 QA GLY 127 - QB GLN 105 far 0 99 0 - 7.8-21.2 HD2 PRO 75 - QB GLN 105 far 0 68 0 - 7.8-25.0 HA GLN 71 - QB GLN 105 far 0 100 0 - 8.1-26.8 QA GLY 121 - QB GLN 405 far 0 100 0 - 8.8-43.6 HD2 PRO 75 - QB GLN 405 far 0 68 0 - 9.1-59.8 HB3 SER 79 - QB GLN 105 far 0 76 0 - 9.2-23.6 QA GLY 127 - QB GLN 405 far 0 99 0 - 9.7-37.5 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 12 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLN 101 - QB GLN 105 far 7 68 10 - 3.4-7.8 HG2 GLU 81 - QB GLN 105 far 4 89 5 - 4.0-23.9 HG2 GLU 85 - QB GLN 105 far 0 97 0 - 5.1-18.6 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 6.3-13.5 HG2 GLU 76 - QB GLN 105 far 0 95 0 - 6.9-27.8 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 7.3-11.8 QG GLN 105 - QB GLN 405 far 0 100 0 - 7.5-51.4 HB2 PRO 58 - QB GLN 105 far 0 99 0 - 8.1-13.2 HG2 GLU 67 - QB GLN 105 far 0 68 0 - 9.4-22.9 HB2 PRO 58 - QB GLN 405 far 0 99 0 - 9.6-69.6 HG2 GLU 114 - QB GLN 405 far 0 97 0 - 9.6-69.0 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): 3 out of 29 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLN 64 + HA ALA 61 OK 35 84 50 83 3.6-5.7 264/71=30, 3.0/2349=28, 2330=27, 1.8/2332=18...(8) QB GLN 107 + HA ARG 108 OK 34 61 78 72 3.6-4.9 4.8=28, 3616/3.8=22, ~491=13, 1233/5.9=10...(12) HG3 GLU 114 - HA ARG 108 far 1 30 3 - 4.6-9.2 HB VAL 119 - HA ARG 108 far 0 30 0 - 4.8-15.3 QB GLN 107 - HA ARG 408 far 0 61 0 - 5.2-69.2 HG3 GLU 76 - HA GLN 107 far 0 92 0 - 5.6-29.4 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 5.8-11.5 HG3 GLU 76 - HA ARG 108 far 0 51 0 - 6.3-25.6 HB VAL 119 - HA GLN 107 far 0 60 0 - 6.6-14.5 HB VAL 88 - HA ALA 61 far 0 67 0 - 6.8-17.9 QG GLU 125 - HA ARG 408 far 0 60 0 - 7.0-57.5 HB VAL 88 - HA ARG 108 far 0 37 0 - 7.0-16.4 QB GLN 107 - HA GLN 407 far 0 100 0 - 7.5-71.8 HB VAL 88 - HA GLN 107 far 0 73 0 - 7.5-18.3 HB2 LEU 87 - HA ARG 108 far 0 31 0 - 7.7-21.0 HG3 GLU 76 - HA ARG 408 far 0 51 0 - 8.0-79.1 HB VAL 88 - HA ALA 361 far 0 67 0 - 8.0-87.9 HG3 GLU 76 - HA GLN 407 far 0 92 0 - 8.1-74.0 QG GLU 125 - HA GLN 107 far 0 100 0 - 8.2-19.2 HG3 GLU 114 - HA GLN 407 far 0 60 0 - 8.3-89.1 HG3 GLU 114 - HA ARG 408 far 0 30 0 - 8.7-93.1 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 8.7-25.7 QG GLU 125 - HA ARG 108 far 0 60 0 - 8.9-21.9 HG2 PRO 97 - HA ARG 108 far 0 51 0 - 9.0-17.5 HG2 PRO 97 - HA ALA 361 far 0 85 0 - 9.0-84.6 HB VAL 119 - HA ALA 61 far 0 54 0 - 9.2-13.1 HB2 PRO 126 - HA ARG 108 far 0 53 0 - 9.4-28.3 HB VAL 119 - HA GLN 407 far 0 60 0 - 9.6-90.0 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 14 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-3.5 3.4=100 QG GLN 107 - HA ARG 108 far 8 61 13 - 3.5-6.3 QG GLN 82 - HA ARG 108 far 3 58 5 - 4.1-17.8 QG GLN 82 - HA GLN 107 far 2 99 3 - 4.7-19.3 HG2 GLU 81 - HA ARG 108 far 1 42 3 - 3.2-18.6 QG GLN 107 - HA ARG 408 far 0 61 0 - 6.4-68.3 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 6.8-14.3 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 6.9-9.9 QG GLN 107 - HA GLN 407 far 0 100 0 - 6.9-71.5 HG2 GLU 81 - HA GLN 107 far 0 81 0 - 7.0-22.4 HG2 GLU 113 - HA ARG 108 far 0 33 0 - 7.4-15.2 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 9.1-92.7 HG3 GLN 59 - HA ARG 108 far 0 55 0 - 9.3-18.3 HG2 GLU 113 - HA GLN 107 far 0 65 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-2.5 2.5=100 HA ARG 108 + QB GLN 107 OK 85 96 100 89 3.6-4.9 4.8=46, 3.8/3616=33, ~491=20, 5.9/1233=17...(13) HB2 SER 111 - QB GLN 107 far 9 87 10 - 4.4-11.1 HA ARG 108 - QB GLN 407 far 0 96 0 - 5.2-69.2 HA LEU 122 - QB GLN 107 far 0 89 0 - 6.6-12.6 HA LEU 122 - QB GLN 407 far 0 89 0 - 7.0-65.7 HA GLN 107 - QB GLN 407 far 0 100 0 - 7.5-71.8 HA PRO 75 - QB GLN 107 far 0 78 0 - 7.8-22.2 HB2 SER 111 - QB GLN 407 far 0 87 0 - 8.7-65.8 HA ARG 123 - QB GLN 107 far 0 100 0 - 9.7-15.4 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 7 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 1.9-2.0 2.1=100 QG GLN 82 - QB GLN 107 far 2 99 3 - 3.1-18.0 HG2 GLU 81 - QB GLN 107 far 2 81 3 - 4.4-20.6 QG GLN 107 - QB GLN 407 far 0 100 0 - 6.6-52.9 HG2 GLU 113 - QB GLN 107 far 0 65 0 - 7.1-12.4 HG3 GLN 71 - QB GLN 107 far 0 97 0 - 9.8-25.2 HG3 GLN 59 - QB GLN 107 far 0 97 0 - 10.0-15.2 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 18 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QG PRO 75 - HA PRO 109 poor 20 100 20 - 2.3-20.1 QB GLU 76 - HA PRO 109 far 13 100 13 - 3.4-23.0 QB GLN 82 - HA PRO 109 far 10 99 10 - 2.8-14.4 HB2 GLU 81 - HA PRO 109 far 6 76 8 - 3.1-19.1 HB2 GLU 113 - HA PRO 109 far 3 68 5 - 1.7-9.6 QG PRO 75 - HA PRO 409 far 2 100 3 - 2.9-61.1 HG LEU 93 - HA PRO 109 far 2 99 3 - 2.7-13.8 QB ARG 70 - HA PRO 109 far 2 96 3 - 4.5-18.9 QB GLU 76 - HA PRO 409 far 0 100 0 - 5.4-58.9 QB GLN 82 - HA PRO 409 far 0 99 0 - 5.8-61.6 HB VAL 104 - HA PRO 109 far 0 71 0 - 6.4-10.9 HG LEU 93 - HA PRO 409 far 0 99 0 - 6.9-87.8 HB VAL 104 - HA PRO 409 far 0 71 0 - 7.4-88.9 HB2 PRO 109 - HA PRO 409 far 0 100 0 - 8.7-89.1 HB2 ARG 103 - HA PRO 409 far 0 100 0 - 9.2-86.1 HB2 GLU 113 - HA PRO 409 far 0 68 0 - 9.3-88.4 HB2 ARG 103 - HA PRO 109 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A): 2 out of 17 assignments used, quality = 1.00: * HG2 PRO 109 + HA PRO 109 OK 97 100 100 97 3.9-4.0 3.8=89, 5.0/560=33, 6.4/3711=18, 3931/3924=13...(8) QB GLU 114 + HA PRO 109 OK 86 99 88 99 1.3-5.3 3856=65, 3857/553=44, 2.5/3867=44, 2.5/3862=41...(15) QB PRO 75 - HA PRO 109 far 16 89 18 - 2.6-18.9 QB GLU 85 - HA PRO 109 far 9 89 10 - 2.6-11.8 HB2 PRO 112 - HA PRO 109 far 5 99 5 - 4.9-10.7 QB GLU 114 - HA PRO 409 far 2 99 3 - 4.3-69.6 HB2 LEU 118 - HA PRO 109 far 2 92 3 - 4.0-11.0 HB2 LEU 118 - HA PRO 409 far 2 92 3 - 5.1-86.1 QB PRO 75 - HA PRO 409 far 2 89 3 - 3.9-61.4 QB GLU 85 - HA PRO 409 far 2 89 3 - 4.5-63.8 QB GLN 105 - HA PRO 109 far 0 97 0 - 6.9-11.3 QB GLN 105 - HA PRO 409 far 0 97 0 - 7.4-69.1 HG2 PRO 109 - HA PRO 409 far 0 100 0 - 7.7-88.9 QB GLN 59 - HA PRO 109 far 0 100 0 - 9.0-13.4 HB2 PRO 112 - HA PRO 409 far 0 99 0 - 9.1-88.5 QB GLU 67 - HA PRO 109 far 0 90 0 - 9.5-18.6 HG3 PRO 97 - HA PRO 109 far 0 99 0 - 9.7-17.8 Violated in 1 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HA MET 83 - HA PRO 109 far 5 100 5 - 5.4-16.3 HA MET 83 - HA PRO 409 far 2 100 3 - 6.3-78.3 HD2 PRO 109 - HA PRO 409 far 0 100 0 - 7.2-89.9 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 7 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.7 2.3=100 HB2 SER 79 - HB2 PRO 109 far 0 89 0 - 5.6-19.6 HA SER 79 - HB2 PRO 109 far 0 89 0 - 7.7-20.4 HA PRO 109 - HB2 PRO 409 far 0 100 0 - 8.7-89.1 HB2 SER 79 - HB2 PRO 409 far 0 89 0 - 9.2-80.4 HA SER 79 - HB2 PRO 409 far 0 89 0 - 10.0-80.5 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 2.54 A): 2 out of 26 assignments used, quality = 1.00: * HG2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 + HB2 PRO 109 OK 50 99 70 73 1.6-4.4 3856/2.3=21, 3680/2.3=13, 1254/4.0=11, 4.0/3704=11...(13) HB2 LEU 118 - HB2 PRO 109 far 5 92 5 - 2.0-9.5 QB PRO 75 - HB2 PRO 409 far 2 89 3 - 2.3-59.5 QB PRO 75 - HB2 PRO 109 far 2 89 3 - 3.9-19.7 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 4.2-11.7 QB GLU 85 - HB2 PRO 409 far 0 89 0 - 4.4-62.0 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 4.5-13.1 QB GLU 114 - HB2 PRO 409 far 0 99 0 - 4.9-68.5 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 5.8-11.4 HB2 LEU 118 - HB2 PRO 409 far 0 92 0 - 6.6-87.2 QB GLN 105 - HB2 PRO 409 far 0 97 0 - 7.7-68.0 QB GLN 59 - HB3 PRO 126 far 0 97 0 - 7.8-22.3 QB GLU 67 - HB2 PRO 109 far 0 90 0 - 8.7-19.5 HG3 PRO 97 - HB3 PRO 426 far 0 97 0 - 8.8-76.6 HG2 PRO 109 - HB2 PRO 409 far 0 100 0 - 8.9-90.0 HB2 PRO 112 - HB2 PRO 409 far 0 99 0 - 8.9-87.0 QB GLN 105 - HB3 PRO 126 far 0 93 0 - 9.1-22.6 HG3 PRO 98 - HB3 PRO 426 far 0 97 0 - 9.1-78.0 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 9.2-19.1 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 9.3-13.1 HG2 PRO 109 - HB3 PRO 126 far 0 98 0 - 9.5-24.6 HG3 PRO 97 - HB2 PRO 109 far 0 99 0 - 9.5-17.3 HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 9.7-22.4 QB GLU 114 - HB3 PRO 426 far 0 95 0 - 9.9-52.0 HG3 PRO 98 - HB3 PRO 126 far 0 97 0 - 10.0-25.8 Violated in 2 structures by 0.03 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.9 3.0=100 HA MET 83 - HB2 PRO 109 far 0 100 0 - 6.7-18.1 HA MET 83 - HB2 PRO 409 far 0 100 0 - 7.1-76.2 HD2 PRO 109 - HB2 PRO 409 far 0 100 0 - 8.8-91.0 HD2 PRO 109 - HB3 PRO 126 far 0 98 0 - 9.8-24.4 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 13 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 104 - HA3 GLY 110 far 12 78 15 - 3.5-13.6 HD3 PRO 112 - HA3 GLY 110 far 5 95 5 - 3.2-7.3 HD3 PRO 112 - HA3 GLY 410 far 2 95 3 - 2.9-86.8 HA LYS 80 - HA3 GLY 110 far 2 60 3 - 4.1-18.0 HA GLU 81 - HA3 GLY 110 far 0 93 0 - 4.6-16.6 HA2 GLY 110 - HA3 GLY 410 far 0 100 0 - 4.8-89.9 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 4.8-10.7 HA ARG 66 - HA3 GLY 110 far 0 85 0 - 6.5-15.2 HD2 PRO 97 - HA3 GLY 110 far 0 100 0 - 7.3-19.8 HA GLU 113 - HA3 GLY 410 far 0 81 0 - 7.7-91.1 HA VAL 104 - HA3 GLY 410 far 0 78 0 - 7.8-84.5 HD3 PRO 58 - HA3 GLY 110 far 0 100 0 - 9.7-16.7 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 4 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 11 60 18 - 3.8-6.2 HA3 GLY 110 - HA2 GLY 410 far 0 100 0 - 4.8-89.9 HB2 SER 111 - HA2 GLY 410 far 0 60 0 - 5.4-91.8 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 19 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 58 - HA PRO 112 poor 15 76 43 48 3.7-11.7 159/111=16, 2266/3746=13, 8254/108=11, 8303/3745=9...(6) HG2 PRO 109 - HA PRO 112 far 10 99 10 - 3.6-10.5 QB GLN 59 - HA PRO 112 far 5 96 5 - 3.7-10.6 QB GLU 114 - HA PRO 112 far 5 90 5 - 5.0-7.2 QB GLU 85 - HA PRO 112 far 4 71 5 - 3.8-10.6 QB GLU 114 - HA PRO 412 far 2 90 3 - 3.2-64.7 QB GLN 105 - HA PRO 112 far 0 100 0 - 5.6-13.0 QB PRO 75 - HA PRO 112 far 0 98 0 - 6.0-16.2 HB3 PRO 58 - HA PRO 412 far 0 76 0 - 6.4-86.6 QB GLU 67 - HA PRO 112 far 0 73 0 - 7.2-17.9 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 7.4-11.7 HB2 GLU 60 - HA PRO 112 far 0 63 0 - 7.5-16.6 HB2 LEU 118 - HA PRO 412 far 0 76 0 - 7.6-80.4 HG3 PRO 97 - HA PRO 112 far 0 100 0 - 8.0-14.4 QB GLN 59 - HA PRO 412 far 0 96 0 - 8.0-66.1 QB GLU 85 - HA PRO 412 far 0 71 0 - 8.3-67.9 HB2 PRO 112 - HA PRO 412 far 0 100 0 - 8.5-89.1 HG2 PRO 109 - HA PRO 412 far 0 99 0 - 9.6-86.6 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 4 assignments used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 CYS 69 - HA PRO 112 far 0 63 0 - 6.4-13.0 HG2 PRO 112 - HA PRO 412 far 0 100 0 - 8.1-89.2 HB3 CYS 69 - HA PRO 412 far 0 63 0 - 9.4-82.8 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 19 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA PHE 92 - HB2 PRO 112 far 12 95 13 - 3.6-9.2 HB3 SER 111 - HB2 PRO 112 far 9 93 10 - 4.5-6.9 HA GLN 59 - HB2 PRO 112 far 7 73 10 - 3.6-11.8 HB3 SER 111 - HB2 PRO 412 far 2 93 3 - 4.6-89.5 HA GLN 59 - HB2 PRO 412 far 2 73 3 - 4.9-86.3 HD2 PRO 75 - HB2 PRO 112 far 0 83 0 - 5.4-16.9 HB3 SER 79 - HB2 PRO 412 far 0 89 0 - 6.1-89.7 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 6.2-15.6 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 6.5-19.8 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 7.2-11.5 HA GLN 82 - HB2 PRO 412 far 0 65 0 - 7.3-88.6 HA GLN 91 - HB3 PRO 38 far 0 81 0 - 8.0-29.9 HA GLN 105 - HB2 PRO 112 far 0 99 0 - 8.3-13.8 HA PRO 112 - HB2 PRO 412 far 0 100 0 - 8.5-89.1 HB3 SER 79 - HB2 PRO 112 far 0 89 0 - 9.1-17.3 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 9.1-15.6 HA GLN 71 - HB2 PRO 112 far 0 100 0 - 9.2-19.0 HA GLN 91 - HB2 PRO 412 far 0 97 0 - 9.8-85.9 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 5 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 CYS 69 - HB2 PRO 112 far 3 63 5 - 4.6-12.4 HB3 CYS 69 - HB2 PRO 412 far 0 63 0 - 7.6-85.1 HB3 CYS 69 - HB3 PRO 38 far 0 48 0 - 8.6-18.3 HG2 PRO 112 - HB2 PRO 412 far 0 100 0 - 9.6-91.5 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 22 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HA ARG 66 far 4 58 8 - 4.1-11.0 HB2 GLU 81 - HA GLU 113 far 2 100 3 - 4.6-17.4 QB GLN 82 - HA GLU 413 far 2 87 3 - 4.2-64.7 HG LEU 93 - HA GLU 413 far 2 83 3 - 4.6-90.0 HB2 PRO 109 - HA GLU 113 far 2 68 3 - 3.8-9.9 HG LEU 68 - HA ARG 66 far 0 37 0 - 5.2-8.7 QB GLU 76 - HA GLU 113 far 0 68 0 - 5.5-19.3 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 5.6-19.6 QB GLU 76 - HA ARG 66 far 0 32 0 - 5.6-15.5 HB2 GLU 113 - HA GLU 413 far 0 100 0 - 6.6-92.0 HB2 PRO 109 - HA ARG 66 far 0 32 0 - 6.7-17.1 QB GLN 82 - HA ARG 66 far 0 44 0 - 6.9-13.7 QB GLN 82 - HA GLU 113 far 0 87 0 - 7.0-16.4 QB GLN 82 - HA ARG 366 far 0 44 0 - 7.1-70.9 HB3 GLU 60 - HA GLU 113 far 0 96 0 - 8.2-16.1 HG LEU 93 - HA GLU 113 far 0 83 0 - 8.3-13.7 HB2 PRO 109 - HA GLU 413 far 0 68 0 - 9.2-88.6 HB2 GLU 81 - HA ARG 366 far 0 57 0 - 9.4-92.2 HB3 GLU 60 - HA GLU 413 far 0 96 0 - 9.6-91.5 HB2 GLU 81 - HA GLU 413 far 0 100 0 - 9.8-89.8 HG LEU 68 - HA GLU 113 far 0 76 0 - 9.9-17.5 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 16 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.6-4.1 1431=95, 1.8/492=63, 3851/3.0=60, 1267/2.9=49...(19) HG3 GLU 113 - HA ARG 66 far 7 58 13 - 3.7-13.8 HG3 GLU 81 - HA GLU 113 far 2 100 3 - 4.7-16.4 HG3 PRO 58 - HA GLU 413 far 2 60 3 - 4.3-87.0 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 5.0-7.5 HB2 MET 83 - HA ARG 66 far 0 57 0 - 5.1-10.7 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 5.8-10.0 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 7.4-17.5 HB2 MET 83 - HA GLU 413 far 0 100 0 - 7.9-83.6 HG3 GLU 67 - HA GLU 113 far 0 57 0 - 8.3-18.3 HB2 MET 83 - HA ARG 366 far 0 57 0 - 8.5-90.6 HG3 GLU 113 - HA GLU 413 far 0 100 0 - 9.0-90.9 HG3 GLU 81 - HA GLU 413 far 0 100 0 - 9.6-88.6 HB2 MET 83 - HA GLU 113 far 0 100 0 - 9.6-15.1 HG3 GLU 81 - HA ARG 366 far 0 57 0 - 9.7-91.6 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 9.9-86.1 Violated in 14 structures by 0.24 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 21 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.0-3.6 3.9=85, 1.8/491=81, 1266/2.9=50, 3817/3.6=40...(23) HG3 GLN 59 - HA GLU 113 far 14 90 15 - 3.5-12.4 HG2 GLU 113 - HA ARG 66 far 10 58 18 - 2.7-12.5 QG GLN 82 - HA GLU 413 far 0 83 0 - 5.7-66.9 QB GLU 90 - HA ARG 66 far 0 56 0 - 5.9-9.4 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 6.1-10.3 QG GLN 82 - HA ARG 66 far 0 41 0 - 6.9-15.4 QG GLN 82 - HA GLU 113 far 0 83 0 - 6.9-17.7 QG GLN 82 - HA ARG 366 far 0 41 0 - 7.0-72.5 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 7.0-88.1 QB GLU 90 - HA ARG 366 far 0 56 0 - 7.1-69.8 QB GLU 90 - HA GLU 413 far 0 99 0 - 7.2-63.5 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 7.2-9.9 QB GLU 90 - HA GLU 113 far 0 99 0 - 7.6-13.3 QG GLN 107 - HA GLU 113 far 0 65 0 - 7.6-12.5 HG3 GLN 71 - HA GLU 113 far 0 90 0 - 8.0-20.1 HG2 GLU 113 - HA GLU 413 far 0 100 0 - 8.7-90.1 QG GLN 107 - HA ARG 66 far 0 31 0 - 8.8-18.3 HG3 GLN 64 - HA GLU 113 far 0 89 0 - 9.1-15.7 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 9.4-85.5 QG GLN 107 - HA GLU 413 far 0 65 0 - 9.7-65.1 Violated in 1 structures by 0.01 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 33 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 110 - HB2 GLU 113 poor 8 81 35 27 2.7-9.9 6.6/3771=8, 3718/4.0=7, 571/4.2=6, 3712/6.1=5...(6) HA ARG 66 - HB2 GLU 113 far 7 100 8 - 4.1-11.0 HA2 GLY 110 - HB2 GLU 81 far 4 47 8 - 3.5-17.5 HA GLU 113 - HB2 GLU 81 far 2 67 3 - 4.6-17.4 HD2 PRO 126 - QB GLU 399 far 0 36 0 - 4.9-63.5 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 5.2-12.9 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 5.4-19.2 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 5.4-11.4 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.4-6.6 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 5.5-90.2 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.5-6.7 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 5.6-19.6 HA LYS 80 - HB2 GLU 113 far 0 99 0 - 5.8-18.8 HA LYS 80 - HB2 GLU 381 far 0 64 0 - 6.2-91.4 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 6.4-7.9 HA GLU 113 - HB2 GLU 413 far 0 100 0 - 6.6-92.0 HA VAL 104 - HB2 GLU 113 far 0 100 0 - 7.9-14.3 HA3 GLY 94 - HB2 GLU 413 far 0 97 0 - 7.9-89.2 HD3 PRO 58 - HB2 GLU 413 far 0 89 0 - 8.1-87.3 HA2 GLY 110 - HB2 GLU 413 far 0 81 0 - 8.7-90.6 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 8.8-68.6 HA VAL 104 - HB2 GLU 81 far 0 67 0 - 8.9-24.4 HA3 GLY 94 - QB GLU 99 far 0 54 0 - 8.9-13.5 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 8.9-92.7 HA LEU 62 - HB2 GLU 81 far 0 53 0 - 9.0-22.5 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.1-10.6 HA LYS 80 - HB2 GLU 413 far 0 99 0 - 9.1-85.4 HD3 PRO 112 - HB2 GLU 413 far 0 99 0 - 9.1-87.5 HA ARG 66 - HB2 GLU 381 far 0 67 0 - 9.4-92.2 HD3 PRO 58 - QB GLU 99 far 0 46 0 - 9.6-15.2 HA2 GLY 110 - HB2 GLU 381 far 0 47 0 - 9.6-90.1 HA GLU 113 - HB2 GLU 381 far 0 67 0 - 9.8-89.8 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; 2.83 A): 2 out of 18 assignments used, quality = 0.99: * HG3 GLU 113 + HB2 GLU 113 OK 97 100 100 97 2.2-3.0 3851=86, 491/3.0=36, 1267/3829=24, 3819/4.2=18...(8) HG3 GLU 81 + HB2 GLU 81 OK 65 66 100 98 2.2-3.0 2.9=92, 2907/3.0=36, 2913/4.0=20, ~2906=17...(8) HG3 GLU 113 - HB2 GLU 81 far 8 67 13 - 1.9-16.9 HG3 GLU 81 - HB2 GLU 113 far 7 100 8 - 1.7-15.7 HG3 GLU 81 - HB2 GLU 381 far 0 66 0 - 4.4-94.3 HB2 MET 83 - HB2 GLU 413 far 0 100 0 - 6.1-83.4 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 6.1-9.0 HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 6.7-86.9 HG3 GLU 81 - HB2 GLU 413 far 0 100 0 - 6.7-88.3 HB2 MET 83 - HB2 GLU 381 far 0 66 0 - 6.9-89.4 HG3 GLU 67 - HB2 GLU 113 far 0 57 0 - 7.4-16.7 HB2 MET 83 - HB2 GLU 113 far 0 100 0 - 7.6-15.9 HG3 GLU 113 - HB2 GLU 381 far 0 67 0 - 8.0-92.3 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 8.6-11.9 HG3 GLU 67 - HB2 GLU 81 far 0 31 0 - 9.2-22.9 HG3 GLU 113 - HB2 GLU 413 far 0 100 0 - 9.3-90.5 HG3 PRO 58 - QB GLU 399 far 0 28 0 - 9.7-68.2 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 1 out of 22 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-2.9 3.0=100 QG GLN 82 - HB2 GLU 81 poor 10 49 43 49 2.7-6.6 1056/4.6=26, ~300=9, 7.1=8, 3.3/304=6...(7) HG2 GLU 113 - HB2 GLU 81 far 3 67 5 - 2.9-17.2 QG GLN 82 - HB2 GLU 413 far 2 83 3 - 3.3-66.6 QG GLN 82 - HB2 GLU 113 far 2 83 3 - 4.4-15.8 HG3 GLN 71 - HB2 GLU 381 far 1 55 3 - 4.5-89.4 QG GLN 82 - HB2 GLU 381 far 1 49 3 - 2.8-72.2 QB GLU 90 - HB2 GLU 413 far 0 99 0 - 4.8-63.1 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 5.5-14.0 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 6.0-88.0 QB GLU 90 - HB2 GLU 81 far 0 65 0 - 6.6-14.0 HG3 GLN 71 - HB2 GLU 81 far 0 55 0 - 6.9-19.4 QG GLN 107 - HB2 GLU 113 far 0 65 0 - 7.0-12.9 HG3 GLN 71 - HB2 GLU 113 far 0 90 0 - 7.1-18.7 QG GLN 107 - HB2 GLU 81 far 0 37 0 - 7.3-21.5 QG GLN 107 - QB GLU 399 far 0 31 0 - 7.4-50.4 QB GLU 90 - HB2 GLU 113 far 0 99 0 - 7.8-13.3 QG GLN 107 - QB GLU 99 far 0 31 0 - 8.8-15.4 HG2 GLU 113 - HB2 GLU 381 far 0 67 0 - 9.1-91.7 HG3 GLN 64 - HB2 GLU 413 far 0 89 0 - 9.1-91.2 HG3 GLN 64 - HB2 GLU 113 far 0 89 0 - 9.5-16.4 HG2 GLU 113 - HB2 GLU 413 far 0 100 0 - 9.8-89.7 Violated in 0 structures by 0.00 A. Peak 501 from c13no.peaks (4.09, 4.09, 59.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HA GLU 114 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 59 59 - 100 Peak 502 from c13no.peaks (2.27, 4.09, 59.29 ppm; 3.23 A): 1 out of 22 assignments used, quality = 0.99: * HG3 GLU 114 + HA GLU 114 OK 99 100 100 99 2.7-4.1 1.8/504=67, 1446=66, 3864/3.0=41, 3865/3.6=30...(13) HB2 LEU 89 - HA GLU 414 far 2 100 3 - 3.2-84.3 QG GLU 54 - HA TYR 52 far 2 67 3 - 4.7-7.2 QB GLN 107 - HA GLU 114 far 2 60 3 - 4.0-8.6 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 4.8-10.3 HG3 GLU 85 - HA GLU 414 far 0 97 0 - 5.6-82.6 HG3 GLU 114 - HA GLU 414 far 0 100 0 - 5.9-91.4 HG3 GLU 76 - HA GLU 114 far 0 93 0 - 6.0-24.1 HG3 GLU 85 - HA GLU 114 far 0 97 0 - 6.6-17.1 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 6.6-85.0 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 6.8-9.5 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 7.0-23.0 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 7.2-9.1 QB GLN 107 - HA GLU 414 far 0 60 0 - 7.4-69.3 HG3 GLU 67 - HA TYR 52 far 0 56 0 - 7.5-14.5 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.6-10.4 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 7.9-13.5 HB2 LEU 89 - HA TYR 52 far 0 68 0 - 7.9-16.4 HB VAL 119 - HA TYR 52 far 0 69 0 - 8.0-10.5 HG2 PRO 58 - HA GLU 414 far 0 98 0 - 8.2-91.0 HB VAL 119 - HA GLU 414 far 0 100 0 - 8.4-89.6 HB2 LEU 89 - HA TYR 352 far 0 68 0 - 9.7-90.3 Violated in 10 structures by 0.25 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 26 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.2-2.4 2.5=100 HG2 PRO 109 - HA GLU 114 far 7 99 8 - 4.0-7.9 QB GLU 114 - HA GLU 414 far 3 100 3 - 3.4-69.6 HB2 LEU 118 - HA GLU 414 far 2 99 3 - 2.0-86.7 HB2 LEU 118 - HA GLU 114 far 2 99 3 - 4.2-8.5 QB GLU 85 - HA GLU 414 far 2 98 3 - 3.3-63.3 HB2 PRO 112 - HA GLU 414 far 2 90 3 - 4.1-84.0 QG GLU 90 - HA TYR 52 far 1 39 3 - 2.5-14.1 HB3 GLN 64 - HA TYR 52 far 1 38 3 - 4.6-10.3 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 4.7-9.7 QB GLN 59 - HA GLU 114 far 0 100 0 - 5.4-10.3 QB PRO 75 - HA GLU 114 far 0 71 0 - 5.4-17.5 HB2 PRO 112 - HA TYR 52 far 0 56 0 - 5.4-16.4 QB GLU 85 - HA GLU 114 far 0 98 0 - 6.3-13.7 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 6.6-21.7 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.1-8.4 QG GLU 90 - HA GLU 414 far 0 68 0 - 7.3-60.4 QG GLU 90 - HA GLU 114 far 0 68 0 - 7.3-16.7 QB GLN 59 - HA TYR 52 far 0 68 0 - 7.5-9.9 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 7.8-83.9 QB GLN 105 - HA GLU 114 far 0 85 0 - 7.9-14.2 QB GLN 59 - HA GLU 414 far 0 100 0 - 8.3-70.5 QB GLU 67 - HA TYR 52 far 0 65 0 - 8.8-11.7 QB GLN 71 - HA TYR 52 far 0 38 0 - 9.4-17.1 QB GLN 105 - HA TYR 52 far 0 52 0 - 9.7-15.8 QB GLU 67 - HA GLU 114 far 0 99 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.34 A): 1 out of 16 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 2.6-4.1 1444=91, 1.8/502=74, 3869/3.0=50, 3870/3.6=33...(10) HG2 GLU 81 - HA GLU 114 far 2 65 3 - 4.7-19.2 HG2 GLU 60 - HA TYR 52 far 1 56 3 - 3.9-9.9 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 5.2-8.5 HG2 GLU 85 - HA GLU 114 far 0 100 0 - 5.6-16.4 HG2 GLU 114 - HA GLU 414 far 0 100 0 - 5.7-91.7 HG2 GLU 85 - HA GLU 414 far 0 100 0 - 5.7-81.1 HG2 GLU 76 - HA GLU 114 far 0 100 0 - 6.2-22.9 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 6.3-9.7 QG GLN 105 - HA GLU 114 far 0 97 0 - 7.9-14.6 HG2 GLU 67 - HA TYR 52 far 0 56 0 - 7.9-14.1 HB2 PRO 58 - HA GLU 414 far 0 100 0 - 8.3-89.6 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 8.7-16.2 HG2 GLN 101 - HA TYR 352 far 0 56 0 - 9.0-90.2 HG2 GLU 81 - HA GLU 414 far 0 65 0 - 9.6-84.5 QG GLN 105 - HA GLU 414 far 0 97 0 - 9.8-67.1 Violated in 18 structures by 0.42 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.2-2.4 2.5=100 HA GLU 114 - QB GLU 414 far 3 100 3 - 3.4-69.6 HA GLU 85 - QB GLU 414 far 2 93 3 - 4.1-61.9 HA GLU 85 - QB GLU 114 far 0 93 0 - 4.9-12.9 HA ALA 63 - QB GLU 114 far 0 93 0 - 7.8-13.5 HD2 PRO 58 - QB GLU 114 far 0 100 0 - 9.5-11.8 HD2 PRO 58 - QB GLU 414 far 0 100 0 - 9.5-68.8 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 14 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 107 - QB GLU 114 far 5 60 8 - 1.9-6.1 HG3 GLU 114 - QB GLU 414 far 3 100 3 - 3.6-70.0 HB2 LEU 89 - QB GLU 414 far 2 100 3 - 3.7-63.8 HG3 GLU 85 - QB GLU 114 far 2 97 3 - 4.0-14.9 HG3 GLU 85 - QB GLU 414 far 2 97 3 - 4.5-62.3 HG3 GLU 76 - QB GLU 114 far 2 93 3 - 4.5-21.7 QB GLN 107 - QB GLU 414 far 0 60 0 - 5.0-50.0 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 5.4-11.5 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 7.1-9.5 HB VAL 119 - QB GLU 114 far 0 100 0 - 7.3-9.9 HG2 PRO 58 - QB GLU 414 far 0 98 0 - 7.4-69.2 HB VAL 119 - QB GLU 414 far 0 100 0 - 8.7-68.0 HG3 GLU 76 - QB GLU 414 far 0 93 0 - 9.8-56.9 Violated in 0 structures by 0.00 A. Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 114 + QB GLU 114 OK 100 100 - 100 Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A): 1 out of 11 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLU 81 - QB GLU 114 far 3 65 5 - 2.8-16.1 HG2 GLU 85 - QB GLU 114 far 3 100 3 - 3.1-14.7 HG2 GLU 114 - QB GLU 414 far 3 100 3 - 3.6-70.3 HG2 GLU 85 - QB GLU 414 far 3 100 3 - 4.0-61.0 HG2 GLU 76 - QB GLU 114 far 2 100 3 - 4.5-21.0 HB2 PRO 58 - QB GLU 414 far 0 100 0 - 6.9-68.6 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 7.0-9.8 QG GLN 105 - QB GLU 114 far 0 97 0 - 7.5-12.3 HG2 GLU 81 - QB GLU 414 far 0 65 0 - 7.6-64.1 QG GLN 105 - QB GLU 414 far 0 97 0 - 7.9-48.4 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): 3 out of 8 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + HA ALA 116 OK 91 95 100 96 3.7-3.9 515=47, 1691/3.0=44, 1295/3.6=33, ~1285=20...(20) HG LEU 62 + HA ALA 116 OK 45 88 53 96 2.8-5.3 ~1619=31, ~8301=30, ~8208=29, ~1618=29...(20) QB ALA 115 - HA ALA 416 far 2 95 3 - 3.7-57.8 QB ALA 115 - HA ALA 415 far 0 100 0 - 5.0-56.7 HG LEU 62 - HA ALA 115 far 0 96 0 - 5.9-9.3 QB ALA 55 - HA ALA 116 far 0 56 0 - 9.6-12.0 HG LEU 62 - HA ALA 415 far 0 96 0 - 9.8-85.0 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 2 out of 13 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 + QB ALA 115 OK 88 96 100 92 3.7-3.9 3.0/1691=39, 514=31, 3.6/1295=28, ~1285=17...(20) HA LEU 89 - QB ALA 115 far 10 100 10 - 3.2-8.0 HA ALA 116 - QB ALA 415 far 2 96 3 - 3.7-57.8 QA GLY 106 - QB ALA 115 far 2 92 3 - 4.1-8.8 HA LEU 89 - QB ALA 415 far 0 100 0 - 4.6-54.5 HA ALA 115 - QB ALA 415 far 0 100 0 - 5.0-56.7 HA GLN 82 - QB ALA 115 far 0 90 0 - 5.5-14.3 HA GLN 59 - QB ALA 115 far 0 85 0 - 5.7-7.7 HA GLN 59 - QB ALA 415 far 0 85 0 - 5.7-57.8 QA GLY 106 - QB ALA 415 far 0 92 0 - 5.8-39.1 HA GLN 82 - QB ALA 415 far 0 90 0 - 7.6-52.5 HA LEU 65 - QB ALA 115 far 0 85 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 415 far 2 95 3 - 3.6-56.7 QB ALA 116 - HA ALA 115 far 2 95 3 - 4.5-5.0 QB ALA 116 - HA ALA 416 far 0 100 0 - 6.0-57.8 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 11 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 89 - QB ALA 416 far 2 97 3 - 3.9-54.4 HA ALA 115 - QB ALA 416 far 2 96 3 - 3.6-56.7 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.5-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.8-10.5 HA ALA 116 - QB ALA 416 far 0 100 0 - 6.0-57.8 HA GLN 82 - QB ALA 416 far 0 63 0 - 7.2-52.2 HA GLN 82 - QB ALA 116 far 0 63 0 - 7.8-17.1 QA GLY 106 - QB ALA 116 far 0 65 0 - 7.8-11.9 QA GLY 106 - QB ALA 416 far 0 65 0 - 8.1-39.8 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 116 + QB ALA 116 OK 100 100 - 100 Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 117 + HA ALA 117 OK 100 100 - 100 HA GLU 53 + HA GLU 53 OK 96 96 - 100 Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A): 1 out of 10 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 6.5-17.7 QB ALA 63 - HA ALA 117 far 0 65 0 - 6.7-12.7 QB ALA 117 - HA ALA 417 far 0 100 0 - 6.8-58.6 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 7.4-13.8 QG ARG 108 - HA ALA 417 far 0 99 0 - 8.5-68.3 HB2 LEU 96 - HA GLU 353 far 0 75 0 - 8.7-93.2 QB ALA 63 - HA GLU 53 far 0 62 0 - 9.2-11.8 QG ARG 108 - HA ALA 117 far 0 99 0 - 9.3-15.4 HB2 LEU 96 - HA ALA 417 far 0 78 0 - 9.9-85.6 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 2 out of 9 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 + QB ALA 63 OK 26 49 100 53 2.0-3.2 389/2.9=29, 2225=16, 3.0/863=8, 2247/3.6=8...(6) HA GLU 67 - QB ALA 63 far 0 31 0 - 5.1-8.8 HA GLU 60 - QB ALA 117 far 0 87 0 - 5.8-11.3 HA ALA 117 - QB ALA 63 far 0 64 0 - 6.7-12.7 HA ALA 117 - QB ALA 417 far 0 100 0 - 6.8-58.6 HA THR 56 - QB ALA 63 far 0 57 0 - 7.1-9.7 HA THR 56 - QB ALA 117 far 0 96 0 - 8.9-13.1 HA GLU 53 - QB ALA 63 far 0 61 0 - 9.2-11.8 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 14 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 418 far 2 99 3 - 4.5-64.7 HG2 PRO 109 - HA LEU 118 far 2 92 3 - 4.5-9.8 QB GLN 105 - HA LEU 118 far 0 68 0 - 5.3-13.0 QB GLU 114 - HA LEU 118 far 0 99 0 - 5.6-8.4 QG GLU 90 - HA LEU 418 far 0 85 0 - 6.0-55.6 QB GLN 59 - HA LEU 118 far 0 97 0 - 6.7-11.6 HB2 LEU 118 - HA LEU 418 far 0 100 0 - 7.3-89.8 QB GLN 105 - HA LEU 418 far 0 68 0 - 8.0-63.3 HG3 PRO 97 - HA LEU 118 far 0 81 0 - 8.4-16.0 HG3 PRO 97 - HA LEU 418 far 0 81 0 - 8.8-87.3 QB GLU 85 - HA LEU 418 far 0 100 0 - 9.2-58.3 HG2 PRO 109 - HA LEU 418 far 0 92 0 - 9.2-86.9 QG GLU 90 - HA LEU 118 far 0 85 0 - 9.4-18.8 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 4 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 LEU 118 - HA LEU 418 far 0 100 0 - 7.2-89.2 QB ALA 102 - HA LEU 418 far 0 83 0 - 8.5-54.5 QB ALA 102 - HA LEU 118 far 0 83 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.46 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.3-3.8 2.1/887=83, 888=68, 2.1/886=62, 3912/3.0=51...(13) HG LEU 122 + HA LEU 118 OK 29 100 35 83 3.2-7.0 4004=47, 4017/3.0=42, 4002/5.3=22, 1318/619=18...(6) HB3 GLU 113 - HA LEU 418 far 2 90 3 - 4.5-82.9 HG LEU 118 - HA LEU 418 far 0 100 0 - 5.3-87.0 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 5.8-11.7 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 6.7-13.0 HB3 ARG 103 - HA LEU 418 far 0 87 0 - 7.1-89.6 HB2 LEU 93 - HA LEU 418 far 0 100 0 - 8.0-77.9 Violated in 19 structures by 0.13 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 118 + HA LEU 118 OK 98 100 100 98 1.9-4.1 2.1/887=68, 886=57, 2.1/888=39, 3921/3.0=37...(10) QD2 LEU 118 + HA LEU 118 OK 88 89 100 99 2.1-3.7 887=89, 2.1/886=47, 2.1/888=39, 3916/3.0=25...(12) QD2 LEU 118 - HA LEU 418 far 0 89 0 - 4.7-56.5 QD1 LEU 93 - HA LEU 418 far 0 100 0 - 5.4-49.7 QD1 LEU 118 - HA LEU 418 far 0 100 0 - 5.6-55.7 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 7.7-13.4 HB3 LEU 96 - HA LEU 418 far 0 96 0 - 8.3-83.5 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 9.0-14.1 QG1 VAL 77 - HA LEU 118 far 0 60 0 - 10.0-26.8 Violated in 10 structures by 0.10 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 2 out of 13 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.1-3.7 887=100, 2.1/886=47, 2.1/888=39, 3916/3.0=28...(12) QD1 LEU 118 + HA LEU 118 OK 87 89 100 98 1.9-4.1 2.1/887=68, 886=50, 2.1/888=39, 3921/3.0=33...(11) QG2 ILE 100 - HA LEU 418 far 2 92 3 - 3.7-56.7 QD2 LEU 118 - HA LEU 418 far 0 100 0 - 4.7-56.5 QD1 LEU 93 - HA LEU 418 far 0 83 0 - 5.4-49.7 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.6-11.1 QD1 LEU 118 - HA LEU 418 far 0 89 0 - 5.6-55.7 QD2 LEU 86 - HA LEU 418 far 0 71 0 - 7.1-43.2 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 7.7-13.4 HB3 LEU 96 - HA LEU 418 far 0 100 0 - 8.3-83.5 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 9.0-14.1 QD2 LEU 86 - HA LEU 118 far 0 71 0 - 9.6-19.1 QG1 VAL 77 - HA LEU 118 far 0 96 0 - 10.0-26.8 Violated in 10 structures by 0.10 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 86 - HB2 LEU 418 far 0 100 0 - 6.1-74.4 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 6.4-12.7 HA LEU 118 - HB2 LEU 418 far 0 100 0 - 7.3-89.8 HA GLU 76 - HB2 LEU 118 far 0 100 0 - 8.1-29.2 HA ARG 103 - HB2 LEU 418 far 0 97 0 - 8.2-88.8 HA2 GLY 57 - HB2 LEU 118 far 0 90 0 - 9.9-13.2 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 4 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 418 far 0 83 0 - 7.7-55.7 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 7.7-12.2 HB3 LEU 118 - HB2 LEU 418 far 0 100 0 - 8.9-89.9 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 2 out of 15 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 122 + HB2 LEU 118 OK 23 100 25 91 3.1-8.4 4017/1.8=71, 4004/3.0=52, 4002/6.0=26, 1318/3907=11 HB3 ARG 103 - HB2 LEU 118 far 9 87 10 - 3.9-13.7 HB3 GLU 113 - HB2 LEU 418 far 2 90 3 - 4.1-83.7 HB3 ARG 103 - HB2 LEU 418 far 0 87 0 - 7.0-89.7 HG LEU 118 - HB2 LEU 418 far 0 100 0 - 7.4-87.6 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.0-13.9 HB2 LEU 93 - HB2 LEU 418 far 0 100 0 - 8.0-78.6 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 8.2-15.0 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 8.3-12.4 HB3 GLN 101 - HB2 LEU 418 far 0 90 0 - 8.4-83.9 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 9.1-15.6 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 9.5-13.0 HB3 PRO 112 - HB2 LEU 418 far 0 68 0 - 9.5-78.6 HB3 GLU 81 - HB2 LEU 118 far 0 100 0 - 9.7-24.4 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 11 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-3.1 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-3.2 3.1=100 QD1 LEU 93 - HB2 LEU 418 far 5 100 5 - 4.5-50.3 QD2 LEU 118 - HB2 LEU 418 far 2 89 3 - 4.9-57.1 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 5.8-12.2 HB3 LEU 96 - HB2 LEU 418 far 0 96 0 - 6.0-84.9 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 6.8-14.6 QD1 LEU 118 - HB2 LEU 418 far 0 100 0 - 7.3-56.2 QG1 VAL 77 - HB2 LEU 118 far 0 60 0 - 8.7-26.2 QG1 VAL 88 - HB2 LEU 418 far 0 71 0 - 8.9-47.7 QG1 VAL 88 - HB2 LEU 118 far 0 71 0 - 9.4-13.8 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 15 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-3.1 3.1=100 QD1 LEU 93 - HB2 LEU 418 far 4 83 5 - 4.5-50.3 QD2 LEU 118 - HB2 LEU 418 far 3 100 3 - 4.9-57.1 QG2 ILE 100 - HB2 LEU 418 far 2 92 3 - 2.5-58.1 QG2 ILE 100 - HB2 LEU 118 far 2 92 3 - 4.8-11.0 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 5.8-12.2 HB3 LEU 96 - HB2 LEU 418 far 0 100 0 - 6.0-84.9 QD2 LEU 86 - HB2 LEU 418 far 0 71 0 - 6.6-43.8 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 6.8-14.6 QD1 LEU 118 - HB2 LEU 418 far 0 89 0 - 7.3-56.2 QD2 LEU 86 - HB2 LEU 118 far 0 71 0 - 8.0-18.1 QG1 VAL 77 - HB2 LEU 118 far 0 96 0 - 8.7-26.2 QG1 VAL 88 - HB2 LEU 418 far 0 99 0 - 8.9-47.7 QG1 VAL 88 - HB2 LEU 118 far 0 99 0 - 9.4-13.8 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 11 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 HA GLU 76 -?HB3 LEU 73 far 3 55 5 - 4.1-10.6 HA LEU 86 -?HB3 LEU 73 far 3 55 5 - 4.9-9.9 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.1-12.8 HA ARG 103 - HB3 LEU 418 far 0 97 0 - 7.0-89.5 HA LEU 118 - HB3 LEU 418 far 0 100 0 - 7.2-89.2 HA LEU 86 - HB3 LEU 418 far 0 100 0 - 7.6-75.0 HA GLU 76 - HB3 LEU 118 far 0 100 0 - 9.0-30.2 Violated in 0 structures by 0.00 A. Peak 538 from c13no.peaks (2.12, 1.47, 43.00 ppm; 3.34 A): 2 out of 29 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 109 + HB3 LEU 118 OK 29 92 40 78 3.1-8.7 ~3940=21, ~3939=19, 3931/3.1=18, ~3681=14...(11) HG3 MET 83 -?HB3 LEU 73 poor 19 26 73 - 1.7-7.3 QB GLU 114 - HB3 LEU 118 far 5 99 5 - 4.4-8.2 HG3 PRO 40 -?HB3 LEU 73 far 1 51 3 - 4.0-15.4 QB GLU 114 - HB3 LEU 418 far 0 99 0 - 5.1-65.9 QB GLN 105 - HB3 LEU 418 far 0 68 0 - 5.8-64.5 QG GLU 90 - HB3 LEU 418 far 0 85 0 - 7.1-56.8 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 7.2-11.0 HG3 PRO 97 - HB3 LEU 118 far 0 81 0 - 7.2-14.7 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 8.2-12.2 QB GLU 85 - HB3 LEU 418 far 0 100 0 - 8.3-59.6 HG3 PRO 97 - HB3 LEU 418 far 0 81 0 - 8.3-89.1 QG GLU 90 - HB3 LEU 118 far 0 85 0 - 8.4-17.8 HB2 LEU 118 - HB3 LEU 418 far 0 100 0 - 8.9-89.9 HG2 PRO 109 - HB3 LEU 418 far 0 92 0 - 9.1-88.2 HB2 PRO 112 - HB3 LEU 118 far 0 76 0 - 9.3-13.1 QB GLU 85 - HB3 LEU 118 far 0 100 0 - 9.5-16.1 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 22 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 122 + HB3 LEU 118 OK 47 100 53 90 3.9-7.3 4017=63, 4004/3.0=50, 4002/6.0=25, 534/1.8=14...(6) HB2 ARG 74 -?HB3 LEU 73 poor 14 48 30 - 3.6-7.4 HB3 ARG 103 - HB3 LEU 118 poor 9 87 25 40 3.8-13.3 6.2/3586=21, 5.2/3593=15, 4.7/3909=10 HB3 GLU 113 - HB3 LEU 418 far 2 90 3 - 5.4-84.3 HB3 ARG 103 - HB3 LEU 418 far 0 87 0 - 5.5-89.2 HG LEU 118 - HB3 LEU 418 far 0 100 0 - 7.2-88.3 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 7.4-13.3 HB2 LEU 93 - HB3 LEU 418 far 0 100 0 - 7.5-79.3 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 8.5-16.5 HB3 GLN 101 - HB3 LEU 418 far 0 90 0 - 8.7-84.3 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 9.2-15.2 HB3 GLU 113 - HB3 LEU 118 far 0 90 0 - 9.3-12.4 HB3 PRO 112 - HB3 LEU 118 far 0 68 0 - 9.5-13.4 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 18 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-2.7 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.1-3.2 3.1=100 QD1 LEU 93 - HB3 LEU 418 far 2 100 3 - 4.5-50.9 QG1 VAL 88 -?HB3 LEU 73 far 2 32 5 - 4.4-11.2 QG1 VAL 77 -?HB3 LEU 73 far 1 26 5 - 3.9-10.8 QD2 LEU 118 - HB3 LEU 418 far 0 89 0 - 5.4-57.7 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 6.6-11.7 HB3 LEU 96 - HB3 LEU 418 far 0 96 0 - 6.8-84.1 QD1 LEU 118 - HB3 LEU 418 far 0 100 0 - 7.3-56.8 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 8.4-14.6 QG1 VAL 77 - HB3 LEU 118 far 0 60 0 - 9.2-26.5 QG1 VAL 88 - HB3 LEU 118 far 0 71 0 - 9.3-14.5 QG1 VAL 88 - HB3 LEU 418 far 0 71 0 - 9.7-48.2 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 25 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-2.7 3.1=100 QD2 LEU 86 -?HB3 LEU 73 poor 16 32 50 - 1.7-6.9 QG2 VAL 77 -?HB3 LEU 73 poor 5 26 20 - 2.0-10.5 QG1 VAL 88 -?HB3 LEU 73 far 3 52 5 - 4.4-11.2 QG1 VAL 77 -?HB3 LEU 73 far 2 49 5 - 3.9-10.8 QG2 ILE 100 - HB3 LEU 418 far 2 92 3 - 2.7-58.5 QG2 ILE 100 - HB3 LEU 118 far 2 92 3 - 4.7-9.5 QD1 LEU 93 - HB3 LEU 418 far 2 83 3 - 4.5-50.9 QD2 LEU 118 - HB3 LEU 418 far 0 100 0 - 5.4-57.7 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 6.6-11.7 HB3 LEU 96 - HB3 LEU 418 far 0 100 0 - 6.8-84.1 QD1 LEU 118 - HB3 LEU 418 far 0 89 0 - 7.3-56.8 QD2 LEU 86 - HB3 LEU 418 far 0 71 0 - 7.8-44.3 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 8.4-14.6 QD2 LEU 86 - HB3 LEU 118 far 0 71 0 - 8.5-17.8 QG1 VAL 77 - HB3 LEU 118 far 0 96 0 - 9.2-26.5 QG1 VAL 88 - HB3 LEU 118 far 0 99 0 - 9.3-14.5 QG1 VAL 88 - HB3 LEU 418 far 0 99 0 - 9.7-48.2 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): 2 out of 9 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 97 + HA VAL 119 OK 36 93 53 74 3.3-16.7 3411/3948=25, 6.7/3947=18, 2726/2730=15, 8188/3.2=14...(9) HG2 PRO 58 - HA VAL 119 poor 20 98 20 - 4.3-7.5 HG2 PRO 97 - HA VAL 419 far 2 93 3 - 4.6-89.0 QB GLN 107 - HA VAL 119 far 0 60 0 - 5.5-11.1 QG GLU 54 - HA VAL 119 far 0 99 0 - 7.3-11.3 QB GLN 107 - HA VAL 419 far 0 60 0 - 7.6-70.3 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 8.4-12.9 HB2 LEU 89 - HA VAL 119 far 0 100 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.1-2.8 3.2=100 QG2 VAL 88 - HA VAL 119 far 0 87 0 - 9.1-16.1 QG1 VAL 119 - HA VAL 419 far 0 100 0 - 9.9-55.1 Violated in 0 structures by 0.00 A. Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 1.9-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 88 - HB VAL 119 far 0 87 0 - 8.1-15.2 QG1 VAL 119 - HB VAL 419 far 0 100 0 - 9.3-56.5 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.6-3.0 3.0=100 QB TYR 52 - HA ASP 120 far 0 83 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 5.5-14.0 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.2-2.4 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 6.0-13.9 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 2 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 120 far 0 83 0 - 7.5-12.2 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 6 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.3-2.6 3.0=100 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.2-7.0 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 5.9-15.4 HG2 ARG 103 - HA LEU 422 far 0 92 0 - 8.9-86.9 HG LEU 96 - HA LEU 422 far 0 68 0 - 9.5-81.5 HG LEU 96 - HA LEU 122 far 0 68 0 - 9.8-19.0 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.19 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.6-3.7 3.7=65, 1324/2.9=55, 2.1/934=43, 2.1/933=40...(21) HB3 GLU 125 - HA LEU 122 lone 2 100 38 6 3.0-8.2 1337/6.9=5 HB3 ARG 103 - HA LEU 122 far 2 87 3 - 4.1-15.5 HG LEU 118 - HA LEU 122 far 0 100 0 - 6.6-9.6 HB3 ARG 103 - HA LEU 422 far 0 87 0 - 7.0-86.3 Violated in 20 structures by 0.56 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 122 + HA LEU 122 OK 99 100 100 99 3.2-4.1 2.1/563=50, 4014/3.0=48, 933=39, 3995/2.9=37...(24) QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 2.0-3.6 934=58, 2.1/563=50, 4012/3.0=34, 2.1/933=32...(25) QD1 ILE 100 - HA LEU 422 far 2 97 3 - 2.1-54.2 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.1-10.9 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 5.4-13.7 QQG VAL 104 - HA LEU 422 far 0 100 0 - 7.6-35.0 Violated in 20 structures by 0.42 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 122 + HA LEU 122 OK 99 100 100 99 3.2-4.1 2.1/563=50, 4014/3.0=48, 933=39, 3995/2.9=37...(24) * QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 2.0-3.6 934=58, 2.1/563=50, 4012/3.0=34, 2.1/933=32...(25) QD1 ILE 100 - HA LEU 422 far 2 96 3 - 2.1-54.2 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.1-10.9 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 5.4-13.7 QQG VAL 104 - HA LEU 422 far 0 100 0 - 7.6-35.0 Violated in 20 structures by 0.42 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.3-2.6 3.0=100 HA ARG 123 - HB2 LEU 122 far 7 90 8 - 4.0-5.7 HA ARG 108 - HB2 LEU 122 far 0 100 0 - 6.5-17.1 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 6.8-13.6 HA3 GLY 110 - HB2 LEU 122 far 0 57 0 - 7.4-17.4 HA GLN 107 - HB2 LEU 422 far 0 89 0 - 7.9-88.2 HA ARG 108 - HB2 LEU 422 far 0 100 0 - 8.5-84.5 Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 25 87 43 68 3.1-15.0 4011/3.1=17, ~4008=15, 3556/3.1=14, 4000/1.8=13...(16) HG LEU 118 - HB2 LEU 122 far 3 100 3 - 4.5-8.0 HB3 ARG 103 - HB2 LEU 422 far 2 87 3 - 4.9-88.5 HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 5.1-9.5 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.9-16.1 HB3 GLN 101 - HB2 LEU 422 far 0 90 0 - 9.4-83.1 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.4 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.8-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 poor 12 100 33 35 3.2-9.9 3585/3986=19, 3.2/1885=5, ~456=4, 5.2/568=4...(8) QD1 ILE 100 - HB2 LEU 122 poor 11 97 23 50 3.2-12.5 2730/1882=20, ~4013=7, 2729/7.6=7, ~429=5...(14) QD1 ILE 100 - HB2 LEU 422 far 2 97 3 - 1.9-55.9 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 6.4-36.8 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 6 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.4 3.1=100 * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.8-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 poor 11 100 33 35 3.2-9.9 3585/3986=19, 3.2/1885=5, ~456=4, 5.2/568=4...(8) QD1 ILE 100 - HB2 LEU 122 poor 11 96 23 49 3.2-12.5 2730/1882=19, ~4013=7, 2729/7.6=7, ~429=5...(14) QD1 ILE 100 - HB2 LEU 422 far 2 96 3 - 1.9-55.9 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 6.4-36.8 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 8.1-15.0 HG LEU 96 - HA ARG 124 far 0 76 0 - 9.7-20.5 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * QG ARG 124 + HA ARG 124 OK 99 100 100 99 2.1-3.3 3.4=95, 2.1/1247=42, 4.3/605=34, 1339/3.0=34...(8) Violated in 1 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.4-4.2 1247=100, 2.1/573=94, 4051/3.0=89, 4052/3.0=88...(8) QD ARG 103 - HA ARG 124 far 2 76 3 - 5.4-14.7 QD ARG 103 - HA ARG 424 far 0 76 0 - 9.8-64.3 HD3 PRO 97 - HA ARG 124 far 0 92 0 - 9.9-20.9 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 - 8.1-15.0 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 3 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 - 6.3-14.1 QG ARG 124 - HB3 ARG 403 far 0 46 0 - 8.3-64.5 Violated in 0 structures by 0.00 A. Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 6 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.8 3.0=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.0-3.2 3.3=100 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 6.8-13.2 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.4-11.1 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 8.0-13.7 QD ARG 74 - HB3 ARG 103 far 0 25 0 - 9.9-30.1 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 125 - HA PRO 126 poor 17 99 35 50 3.9-6.0 2.5/1059=15, 6.3=15, 1332/5.8=13, ~1451=9...(6) QG GLU 99 - HA PRO 126 far 0 68 0 - 5.2-18.9 QB GLN 107 - HA PRO 126 far 0 95 0 - 5.3-19.9 QG GLU 99 - HA PRO 426 far 0 68 0 - 6.1-62.9 HG2 PRO 97 - HA PRO 426 far 0 63 0 - 7.8-78.7 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 9.0-21.5 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 2 out of 7 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 OK 23 90 38 68 4.9-6.5 ~3152=28, 4077/2.3=21, 7.1=20, ~3704=18 HA VAL 104 - HA PRO 126 far 0 71 0 - 6.6-19.1 HD3 PRO 98 - HA PRO 126 far 0 95 0 - 8.6-23.6 HD2 PRO 97 - HA PRO 126 far 0 100 0 - 9.0-21.7 HA VAL 104 - HA PRO 426 far 0 71 0 - 9.6-76.6 HD3 PRO 58 - HA PRO 126 far 0 99 0 - 9.7-19.7 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 12 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 109 - HB VAL 88 far 2 61 3 - 4.2-14.8 HB2 SER 79 - HB VAL 388 far 0 90 0 - 7.1-90.1 HA SER 79 - HB VAL 388 far 0 90 0 - 7.2-90.1 HB2 SER 79 - HB VAL 88 far 0 90 0 - 7.4-16.4 HA PHE 47 - HB VAL 88 far 0 90 0 - 7.4-17.8 HA PHE 47 - HB VAL 388 far 0 90 0 - 7.5-85.5 HA SER 79 - HB VAL 88 far 0 90 0 - 8.6-15.1 HA VAL 77 - HB VAL 88 far 0 86 0 - 9.3-18.1 HA PRO 109 - HB VAL 388 far 0 61 0 - 9.7-85.8 HA GLU 41 - HB VAL 88 far 0 51 0 - 9.8-18.4 HA3 GLY 57 - HB2 PRO 126 far 0 93 0 - 9.8-21.0 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 14 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 poor 13 49 28 - 2.3-8.4 QB PRO 75 - HB VAL 88 far 0 71 0 - 4.8-12.9 HG LEU 68 - HB VAL 88 far 0 54 0 - 5.1-19.3 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.4 QB GLU 99 - HB2 PRO 426 far 0 78 0 - 5.3-62.1 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 6.3-21.1 HB3 PRO 58 - HB VAL 88 far 0 91 0 - 7.1-14.5 QB GLN 105 - HB VAL 88 far 0 56 0 - 7.3-15.7 HG LEU 68 - HB VAL 388 far 0 54 0 - 7.8-84.6 HB2 GLN 101 - HB VAL 88 far 0 88 0 - 8.0-16.9 QB GLN 105 - HB2 PRO 126 far 0 65 0 - 8.5-22.0 HB3 PRO 58 - HB VAL 388 far 0 91 0 - 9.7-82.0 HG3 GLN 101 - HB VAL 88 far 0 82 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 3.76 A): 3 out of 17 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.0-4.0 3.0=100 HA ARG 66 + HB VAL 88 OK 63 68 93 100 1.5-14.3 2429/2.1=60, ~3147=40, ~8199=39, 2430/2.1=39...(21) HD3 PRO 112 + HB VAL 88 OK 60 80 75 99 2.0-6.3 ~3149=41, ~3777=40, ~3789=35, ~3778=34...(17) QA GLY 128 - HB2 PRO 126 far 11 90 13 - 3.9-6.3 HA2 GLY 110 - HB VAL 88 far 5 93 5 - 2.8-13.3 HA GLU 81 - HB VAL 88 far 4 88 5 - 5.0-12.5 HA ARG 66 - HB VAL 388 far 3 68 5 - 3.6-87.7 HA GLU 113 - HB VAL 88 far 0 64 0 - 5.3-12.0 HA ARG 48 - HB VAL 388 far 0 86 0 - 6.7-83.9 HA ARG 48 - HB VAL 88 far 0 86 0 - 7.4-15.2 HA2 GLY 110 - HB VAL 388 far 0 93 0 - 7.8-85.2 HD3 PRO 112 - HB VAL 388 far 0 80 0 - 8.0-87.9 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 8.2-20.9 HA VAL 104 - HB2 PRO 426 far 0 71 0 - 9.3-75.3 HA GLU 113 - HB VAL 388 far 0 64 0 - 9.4-85.2 HA VAL 104 - HB VAL 88 far 0 61 0 - 9.5-16.9 HD3 PRO 98 - HB2 PRO 126 far 0 95 0 - 9.8-26.1 Violated in 2 structures by 0.01 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 16 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 63 98 68 96 1.8-5.3 2.3/2139=28, 2.3/2133=25, 1755/2.1=24, ~2140=21...(21) HG2 PRO 97 - QG1 VAL 119 poor 16 93 28 64 3.2-13.8 3411/1744=18, 3386/3953=14, 3429/8240=12, 8188/2.1=11...(9) QB GLN 107 - QG1 VAL 119 far 5 60 8 - 3.8-8.7 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 5.0-8.5 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 5.2-56.3 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 5.4-9.5 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 6.5-11.3 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 7.3-40.0 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 7.5-52.9 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 8.1-58.8 HG3 GLU 85 - QG1 VAL 119 far 0 97 0 - 8.5-15.4 HG3 GLU 76 - QG1 VAL 119 far 0 93 0 - 8.6-23.2 HG3 GLU 67 - QG1 VAL 119 far 0 90 0 - 8.6-16.4 HG2 PRO 58 - QG1 VAL 419 far 0 98 0 - 8.8-57.7 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 9.3-56.5 Violated in 0 structures by 0.00 A. Peak 608 from c13no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 614 from c13no.peaks (0.91, 0.91, 23.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 118 + QD2 LEU 118 OK 100 100 - 100 Peak 615 from c13no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 616 from c13no.peaks (1.93, 1.93, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 118 + HG LEU 118 OK 100 100 - 100 Peak 620 from c13no.peaks (0.87, 0.87, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QQG VAL 104 + QQG VAL 104 OK 100 100 - 100 Peak 621 from c13no.peaks (1.58, 1.58, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 100 + HG12 ILE 100 OK 100 100 - 100 Peak 622 from c13no.peaks (1.17, 1.17, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HG13 ILE 100 OK 100 100 - 100 Peak 623 from c13no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from c13no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 625 from c13no.peaks (1.81, 0.90, 19.22 ppm; 2.93 A): 2 out of 9 assignments used, quality = 1.00: * HB ILE 100 + QG2 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 123 + QG2 ILE 100 OK 57 99 83 70 1.9-12.1 2.5/4039=17, ~2729=14, 1.8/3554=14, 3555=10...(18) HG2 ARG 103 - QG2 ILE 100 far 4 87 5 - 3.8-6.7 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 4.6-15.3 HG2 ARG 123 - QG2 ILE 400 far 0 99 0 - 6.3-56.7 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 8.4-20.5 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 8.5-55.0 HG3 PRO 112 - QG2 ILE 100 far 0 99 0 - 9.7-15.3 HG LEU 84 - QG2 ILE 100 far 0 100 0 - 10.0-19.9 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 2.3-3.0 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 5 99 5 - 4.5-13.0 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 4.8-9.0 HG2 ARG 123 - HG12 ILE 400 far 0 99 0 - 7.7-85.3 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 8.1-17.6 HG3 PRO 112 - HG12 ILE 100 far 0 99 0 - 9.0-16.3 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 7 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 poor 16 99 23 73 4.0-12.1 ~2729=30, 625/3.2=22, 631/2.1=14, ~4026=9...(13) HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.0-8.4 HG2 ARG 123 - HG13 ILE 400 far 0 99 0 - 7.5-85.2 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 8.0-16.5 HG3 PRO 112 - HG13 ILE 100 far 0 99 0 - 9.0-15.7 HB3 ARG 124 - HG13 ILE 400 far 0 90 0 - 9.7-81.1 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 13 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.0-3.2 3.2=92, 3.0/2732=43, ~1611=27, 3464/3472=26...(30) HG2 ARG 123 + QD1 ILE 100 OK 22 99 28 83 2.7-12.1 2.5/2729=43, 3.7/3484=25, 625/3.0=19, 1.8/3554=9...(16) HG2 ARG 103 - QD1 ILE 100 far 9 87 10 - 2.5-7.5 HG2 ARG 123 - QD1 ILE 400 far 0 99 0 - 6.4-54.6 HG3 PRO 112 - QD1 ILE 100 far 0 99 0 - 6.9-12.9 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 6.9-15.7 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 7.2-57.5 HB3 ARG 124 - QD1 ILE 400 far 0 90 0 - 7.7-51.3 HG2 GLN 91 - QD1 ILE 100 far 0 76 0 - 8.5-12.0 HG LEU 86 - QD1 ILE 100 far 0 98 0 - 8.6-18.2 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 9.1-19.8 HG LEU 84 - QD1 ILE 100 far 0 100 0 - 9.8-17.2 HG LEU 87 - QD1 ILE 100 far 0 99 0 - 9.8-17.2 Violated in 1 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 14 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 1.9-3.2 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 5.2-7.5 QG1 VAL 77 - HA VAL 388 far 0 100 0 - 5.8-54.2 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 6.0-8.6 QD2 LEU 86 - HA VAL 388 far 0 89 0 - 6.7-56.3 QG2 VAL 77 - HA VAL 388 far 0 81 0 - 6.9-53.7 HB3 LEU 96 - HA VAL 88 far 0 95 0 - 7.4-14.2 QD1 ILE 100 - HA VAL 88 far 0 65 0 - 9.1-12.8 QD1 LEU 118 - HA VAL 88 far 0 71 0 - 9.3-14.4 QG2 VAL 77 - HA VAL 88 far 0 81 0 - 9.6-14.4 QD1 LEU 93 - HA VAL 388 far 0 63 0 - 9.8-55.0 QG1 VAL 77 - HA VAL 88 far 0 100 0 - 9.9-16.2 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 2.2-3.0 3.0=100 HB3 CYS 49 - HA HIS 51 far 10 98 10 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.3-3.9 434=97, 4089/1.8=68, 3.0/437=65, 3.0/3511=65...(31) HA GLN 101 + QG GLN 105 OK 27 71 50 77 2.4-6.8 516/1215=30, 5.0/4097=15, 5.4/1588=14, 3597/5.3=14...(11) Violated in 2 structures by 0.02 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 5 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 2.3-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 10 83 13 - 3.7-6.6 HB2 SER 79 - QG2 VAL 77 far 8 83 10 - 2.6-8.1 HA SER 79 - QG2 VAL 377 far 0 83 0 - 9.4-57.4 HA VAL 77 - QG2 VAL 377 far 0 100 0 - 9.8-50.6 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 14 assignments used, quality = 0.98: * HA VAL 77 + QG1 VAL 77 OK 98 100 100 98 2.0-2.5 3.2=81, 2.9/2763=36, 265/2.1=32, ~1737=20...(15) HB2 SER 79 - QG1 VAL 77 far 6 83 8 - 3.8-9.7 HA SER 79 - QG1 VAL 77 far 4 83 5 - 4.2-8.0 HB2 SER 79 - QG1 VAL 88 far 0 82 0 - 4.7-12.8 HA SER 79 - QG1 VAL 88 far 0 82 0 - 5.4-13.3 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.3-13.0 HA SER 79 - QG1 VAL 388 far 0 82 0 - 6.5-59.1 HB2 SER 79 - QG1 VAL 388 far 0 82 0 - 6.8-59.1 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 7.3-55.8 HA3 GLY 57 - QG1 VAL 88 far 0 100 0 - 8.1-14.9 HA VAL 77 - QG1 VAL 88 far 0 100 0 - 8.2-15.1 HA SER 79 - QG1 VAL 377 far 0 83 0 - 8.3-55.8 HA VAL 77 - QG1 VAL 388 far 0 100 0 - 8.6-53.9 HB2 SER 79 - QG1 VAL 377 far 0 83 0 - 9.6-55.7 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-3.1 3.2=96, 3.0/1121=48, 88/294=33, 95/316=28...(16) HD3 PRO 40 - QG2 VAL 88 far 0 81 0 - 9.2-18.0 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 4 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-3.2 3.2=100 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 5.8-20.9 HA VAL 88 - QG1 VAL 377 far 0 100 0 - 5.8-54.2 HA VAL 88 - QG1 VAL 77 far 0 100 0 - 9.9-16.2 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 18 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-2.5 2.3=100 HD3 PRO 112 - QQG VAL 104 far 15 98 15 - 2.3-9.3 HA3 GLY 94 - QQG VAL 104 far 5 98 5 - 4.2-8.9 HA2 GLY 110 - QQG VAL 104 lone 1 78 30 6 1.9-10.7 3.5/3584=4, 567/3582=1, 6.4/3595=1 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 4.6-6.4 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 5.2-41.7 HA GLU 113 - QQG VAL 404 far 0 100 0 - 5.6-39.2 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 5.6-8.6 HA GLU 113 - QQG VAL 104 far 0 100 0 - 5.7-9.0 HA LYS 80 - QQG VAL 104 far 0 99 0 - 6.8-17.1 HA LEU 62 - QQG VAL 104 far 0 90 0 - 6.9-10.3 HA LEU 62 - QQG VAL 404 far 0 90 0 - 7.4-36.0 HA2 GLY 110 - QQG VAL 404 far 0 78 0 - 7.8-38.6 HA ARG 66 - QQG VAL 104 far 0 100 0 - 7.8-14.5 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 8.6-15.1 HD3 PRO 112 - QQG VAL 404 far 0 98 0 - 8.8-36.1 HD2 PRO 126 - QQG VAL 404 far 0 71 0 - 9.5-29.8 HA VAL 104 - QQG VAL 404 far 0 100 0 - 9.6-40.0 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 3 out of 15 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.2-3.0 3.0=100 HA PRO 112 + HB3 PHE 92 OK 77 95 93 88 2.7-6.1 108/2.4=37, 385/1.8=32, 3746/3237=26, 3744/3233=21...(9) HA ARG 46 + HB3 PHE 47 OK 37 60 65 95 5.1-6.2 3.6/675=60, 2.9/662=46, 5.9=34, ~658=25...(10) HA GLN 91 - HB3 PHE 92 far 2 76 3 - 5.2-6.2 HB3 SER 111 - HB3 PHE 92 lone 1 100 28 5 3.6-10.2 108/2.4=3, 385/1.8=1 HA GLN 71 - HB3 PHE 47 far 1 57 3 - 4.3-11.6 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 5.7-12.1 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 6.0-19.0 HA GLN 91 - HB3 PHE 347 far 0 43 0 - 6.7-85.9 HB3 SER 111 - HB3 PHE 392 far 0 100 0 - 7.4-88.6 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 8.8-20.2 HD2 PRO 75 - HB3 PHE 92 far 0 99 0 - 9.2-20.0 HB3 SER 79 - HB3 PHE 392 far 0 100 0 - 9.5-89.0 HB3 SER 111 - HB3 PHE 47 far 0 67 0 - 9.6-17.1 HA PHE 92 - HB3 PHE 347 far 0 67 0 - 9.9-82.5 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 3 assignments used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.1-3.9 3.8=100 HA MET 83 - HG3 MET 383 far 3 100 3 - 4.9-90.0 HD2 PRO 109 - HG3 MET 83 far 0 100 0 - 8.1-22.0 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 3 assignments used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-3.7 3.8=100 HA MET 83 - HG2 MET 383 far 0 100 0 - 6.2-90.5 HD2 PRO 109 - HG2 MET 83 far 0 100 0 - 8.1-21.8 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 3 assignments used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 HA MET 83 - HB3 MET 383 far 5 100 5 - 4.1-91.7 HD2 PRO 109 - HB3 MET 83 far 0 100 0 - 7.7-21.0 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 7 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HA MET 83 poor 15 39 38 - 2.6-7.2 HB3 MET 83 - HA MET 383 far 3 100 3 - 4.1-91.7 HB3 LEU 87 - HA MET 383 far 2 68 3 - 4.4-90.0 HB3 LEU 87 - HA MET 83 far 0 68 0 - 6.0-9.7 QB GLN 91 - HA MET 83 far 0 81 0 - 9.4-12.4 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; 2.84 A): 2 out of 4 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 3.1-3.2 111=81, 110/2.1=70, 3.0/1773=33, 3.6/827=25...(19) HA GLU 53 + QG2 THR 56 OK 23 83 33 84 3.9-6.0 3.3/2078=27, 3.0/2081=25, 3.0/2082=22, ~2101=13...(14) HA ALA 55 - QG2 THR 56 far 2 68 3 - 4.3-5.6 HA ALA 117 - QG2 THR 56 far 0 96 0 - 6.9-11.3 Violated in 20 structures by 0.26 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 8 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-4.8 285=100, 741/2.5=78, 731/1.8=76, 3.0/2868=74...(19) HA2 GLY 110 - HE2 LYS 80 far 8 60 13 - 3.5-18.5 HA LYS 80 - HE2 LYS 380 far 5 100 5 - 5.0-98.8 HA LEU 84 - HE2 LYS 80 far 0 65 0 - 7.1-10.8 HD3 PRO 112 - HE2 LYS 80 far 0 90 0 - 7.4-15.7 HA GLU 113 - HE2 LYS 80 far 0 99 0 - 7.5-19.2 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 7.7-18.1 HA VAL 104 - HE2 LYS 80 far 0 99 0 - 8.5-25.5 Violated in 4 structures by 0.01 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HA LYS 80 far 8 63 13 - 3.7-9.4 HB3 LYS 80 - HA LYS 380 far 3 100 3 - 5.1-97.6 HG3 ARG 78 - HA LYS 380 far 0 85 0 - 6.0-90.5 HB2 ARG 44 - HA LYS 80 far 0 100 0 - 6.9-17.3 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 7.1-10.1 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 4 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.1-4.2 3.7=100 ?HB3 LEU 73 - HA LYS 80 far 10 97 10 - 3.7-9.4 HG3 LYS 80 - HA LYS 380 far 3 100 3 - 3.6-99.1 Violated in 2 structures by 0.03 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.1-5.1 1.8/285=82, 2.5/741=80, 2864/3.0=76, 2872/3.0=75...(15) HE3 LYS 80 - HA LYS 380 far 5 100 5 - 4.8-00.3 Violated in 5 structures by 0.05 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 11 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-4.2 3.7=100 HA2 GLY 110 - HG3 LYS 80 far 8 60 13 - 2.6-19.2 HA LEU 84 - HG3 LYS 80 far 5 65 8 - 4.6-10.2 HA LYS 80 - HG3 LYS 380 far 3 100 3 - 3.6-99.1 HD3 PRO 112 - HG3 LYS 80 far 0 90 0 - 5.9-15.4 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 6.1-17.6 HA GLU 113 - HG3 LYS 80 far 0 99 0 - 6.7-20.8 HA VAL 104 - HG3 LYS 80 far 0 99 0 - 7.1-23.2 HA LEU 62 - HG3 LYS 80 far 0 98 0 - 8.6-22.2 HA LEU 45 - HG3 LYS 80 far 0 65 0 - 9.2-22.2 HA LEU 84 - HG3 LYS 380 far 0 65 0 - 9.7-95.7 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 11 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.9-4.2 3.7=100 HA2 GLY 110 - HG2 LYS 80 far 11 60 18 - 2.3-19.4 HA LYS 80 - HG2 LYS 380 far 3 100 3 - 3.2-99.4 HA GLU 113 - HG2 LYS 80 far 2 99 3 - 5.4-21.7 HA ARG 66 - HG2 LYS 80 far 2 97 3 - 4.5-18.2 HD3 PRO 112 - HG2 LYS 80 far 2 90 3 - 5.8-16.4 HA LEU 84 - HG2 LYS 80 far 2 65 3 - 5.0-10.8 HA VAL 104 - HG2 LYS 80 far 0 99 0 - 7.9-24.7 HA LEU 62 - HG2 LYS 80 far 0 98 0 - 8.7-22.6 HA ARG 66 - HG2 LYS 380 far 0 97 0 - 9.9-95.2 HA LEU 45 - HG2 LYS 80 far 0 65 0 - 10.0-23.1 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 9 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 110 - HB3 LYS 80 far 9 60 15 - 3.4-19.4 HA LEU 84 - HB3 LYS 80 far 3 65 5 - 4.3-9.6 HA LYS 80 - HB3 LYS 380 far 3 100 3 - 5.1-97.6 HA GLU 113 - HB3 LYS 80 far 2 99 3 - 5.4-19.7 HA ARG 66 - HB3 LYS 80 far 2 97 3 - 4.1-16.6 HD3 PRO 112 - HB3 LYS 80 far 2 90 3 - 4.8-14.7 HA VAL 104 - HB3 LYS 80 far 0 99 0 - 7.3-25.4 HA LEU 62 - HB3 LYS 80 far 0 98 0 - 8.6-21.1 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 10 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 110 - HB2 LYS 80 far 9 60 15 - 3.8-18.3 HA LYS 80 - HB2 LYS 380 far 5 100 5 - 3.7-97.3 HA LEU 84 - HB2 LYS 80 far 2 65 3 - 5.5-10.2 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.9-16.5 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 6.2-20.3 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 6.2-15.5 HA VAL 104 - HB2 LYS 80 far 0 99 0 - 8.5-24.4 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 9.8-93.9 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 9.8-21.3 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 10 assignments used, quality = 0.99: * HA LYS 80 + QD LYS 80 OK 99 100 100 99 1.8-4.3 4.4=99 HA2 GLY 110 - QD LYS 80 far 11 60 18 - 2.4-18.1 HD3 PRO 112 - QD LYS 80 far 5 90 5 - 4.7-13.3 HA LYS 80 - QD LYS 380 far 3 100 3 - 5.1-77.7 HA ARG 66 - QD LYS 80 far 2 97 3 - 5.4-17.1 HA LEU 84 - QD LYS 80 far 2 65 3 - 4.9-9.0 HA GLU 113 - QD LYS 80 far 0 99 0 - 5.9-18.0 HA VAL 104 - QD LYS 80 far 0 99 0 - 6.4-22.1 HA LEU 62 - QD LYS 80 far 0 98 0 - 7.2-20.7 HA LEU 45 - QD LYS 80 far 0 65 0 - 8.5-19.1 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 8 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-5.1 731=100, 285/1.8=93, 741/2.5=90, 3.0/2864=86...(15) HA2 GLY 110 - HE3 LYS 80 far 9 60 15 - 1.9-20.0 HA LYS 80 - HE3 LYS 380 far 5 100 5 - 4.8-00.3 HA GLU 113 - HE3 LYS 80 far 2 99 3 - 6.3-20.9 HD3 PRO 112 - HE3 LYS 80 far 2 90 3 - 6.6-15.5 HA LEU 84 - HE3 LYS 80 far 2 65 3 - 5.5-10.8 HA VAL 104 - HE3 LYS 80 far 0 99 0 - 7.2-25.6 HA ARG 66 - HE3 LYS 80 far 0 97 0 - 7.7-18.9 Violated in 0 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 62 + HA LEU 62 OK 82 82 100 99 2.6-4.0 884/3.0=57, 4.3=49, 2.1/147=41, 150/3.0=31...(19) QB ALA 115 - HA LEU 62 far 0 71 0 - 5.5-8.3 QB ALA 115 - HA LEU 362 far 0 71 0 - 8.9-54.4 HB3 LEU 93 - HA LEU 362 far 0 60 0 - 9.2-89.6 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 9.4-12.5 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 21 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.7-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 45 65 90 77 1.8-6.1 3.3/1958=33, 4.0/759=29, 2.1/748=19, 6.1/673=13...(11) HG2 ARG 70 - HA LEU 45 far 2 97 3 - 2.9-17.8 HG LEU 89 - HA LEU 62 far 1 54 3 - 3.9-12.6 QB LEU 84 - HA LEU 62 far 0 83 0 - 5.7-15.5 HB2 LEU 86 - HA LEU 62 far 0 79 0 - 6.4-16.2 HG LEU 89 - HA LEU 362 far 0 54 0 - 6.8-89.8 QD LYS 80 - HA LEU 62 far 0 72 0 - 7.2-20.7 HB2 LEU 86 - HA LEU 45 far 0 98 0 - 7.9-16.7 HG2 ARG 70 - HA LEU 62 far 0 76 0 - 8.0-15.8 QE MET 83 - HA LEU 45 far 0 87 0 - 8.2-14.9 QD LYS 80 - HA LEU 45 far 0 93 0 - 8.5-19.1 QB ARG 48 - HA LEU 62 far 0 47 0 - 9.1-12.6 HB2 LEU 86 - HA LEU 362 far 0 79 0 - 9.4-84.3 QE MET 83 - HA LEU 62 far 0 66 0 - 9.5-15.4 QB LEU 84 - HA LEU 45 far 0 100 0 - 9.5-15.1 QB LEU 84 - HA LEU 362 far 0 83 0 - 9.6-65.8 HG LEU 89 - HA LEU 45 far 0 73 0 - 9.6-20.4 HG3 PRO 109 - HA LEU 62 far 0 80 0 - 9.7-16.1 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 14 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.4-3.8 2.1/764=85, 758=77, 2.1/761=66, 1949/3.0=55...(22) QG ARG 48 + HA LEU 45 OK 60 100 78 77 1.7-6.0 747/1958=36, 4.3/759=32, 2.1/747=15, 7.3/673=12...(10) QG ARG 66 - HA LEU 62 poor 16 54 58 50 2.0-7.1 2418/4.8=11, 4.3/2293=9, 2.1/185=6, 6.7/2369=6...(13) QB ALA 95 - HA LEU 62 poor 11 82 25 55 4.0-13.9 160/112=13, 1711/2369=13, 1712/2368=11, 3310/4.9=11...(8) QB ALA 43 - HA LEU 45 far 0 99 0 - 5.3-6.6 QB ALA 95 - HA LEU 362 far 0 82 0 - 5.8-58.1 QB ALA 95 - HA LEU 45 far 0 100 0 - 7.5-19.1 QG ARG 74 - HA LEU 45 far 0 60 0 - 8.5-17.1 QB ALA 95 - HA LEU 345 far 0 100 0 - 8.6-48.5 HG2 LYS 80 - HA LEU 62 far 0 80 0 - 8.7-22.6 QG ARG 48 - HA LEU 62 far 0 82 0 - 9.2-12.2 QB ALA 43 - HA LEU 62 far 0 81 0 - 9.6-12.6 HG2 LYS 80 - HA LEU 45 far 0 99 0 - 10.0-23.1 Violated in 0 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 3.78 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.4-4.1 761=100, 2.1/764=89, 1939/2.9=71, 2.1/758=64...(20) QD1 LEU 89 - HA LEU 62 far 2 82 3 - 4.3-10.0 QD1 LEU 89 - HA LEU 362 far 2 82 3 - 5.2-58.9 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 6.2-57.1 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 6.4-8.9 HG LEU 73 - HA LEU 45 far 0 63 0 - 6.9-14.4 QD2 LEU 93 - HA LEU 345 far 0 78 0 - 9.5-47.6 Violated in 13 structures by 0.10 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 13 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 1.9-3.3 764=100, 2.1/761=49, 1942/2.9=45, 2.1/758=43...(21) QD1 LEU 65 + HA LEU 62 OK 45 54 100 84 1.5-3.6 2361/3.9=22, 906/3.6=22, 2.1/2369=15, 3.1/2356=14...(18) QD2 LEU 89 - HA LEU 62 far 2 79 3 - 4.4-10.7 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 4.7-12.7 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 5.3-13.7 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 6.0-57.8 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 6.9-15.1 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 7.8-11.4 QD2 LEU 89 - HA LEU 45 far 0 99 0 - 7.9-16.3 QD1 LEU 84 - HA LEU 45 far 0 97 0 - 8.0-14.0 QD1 LEU 87 - HA LEU 345 far 0 97 0 - 8.9-54.3 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 9.7-51.1 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 10 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-3.0 2.9=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.7-3.0 3.0=100 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 7.3-11.7 HA LEU 93 - HB2 LEU 362 far 0 96 0 - 7.9-88.5 HA2 GLY 94 - HB2 LEU 45 far 0 99 0 - 8.8-27.4 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 9.1-14.4 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 9.4-13.7 HA2 GLY 94 - HB2 LEU 345 far 0 99 0 - 9.8-77.8 HA LEU 84 - HB2 LEU 62 far 0 100 0 - 10.0-14.5 HA3 GLY 94 - HB2 LEU 45 far 0 71 0 - 10.0-28.2 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 4 assignments used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.0 2.9=100 HA2 GLY 94 - HB3 LEU 45 far 0 99 0 - 8.5-27.1 HA3 GLY 94 - HB3 LEU 45 far 0 71 0 - 9.6-28.1 HA2 GLY 94 - HB3 LEU 345 far 0 99 0 - 9.9-78.0 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 13 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.4-3.8 764/2.1=92, 4.3=80, 761/2.1=76, 3.0/1949=64...(23) HA LYS 80 - QG ARG 74 far 2 32 8 - 1.6-12.0 HA2 GLY 94 - HG LEU 45 far 0 99 0 - 6.8-28.4 HA LEU 84 - QG ARG 74 far 0 60 0 - 7.0-13.1 HA LYS 80 - QG ARG 374 far 0 32 0 - 7.7-69.3 HA3 GLY 94 - HG LEU 45 far 0 71 0 - 7.8-28.3 HA LEU 84 - QG ARG 374 far 0 60 0 - 8.0-66.4 HA LEU 93 - QG ARG 74 far 0 54 0 - 8.1-21.9 HA LEU 45 - QG ARG 74 far 0 60 0 - 8.5-17.1 HA2 GLY 94 - HG LEU 345 far 0 99 0 - 8.5-76.9 HA3 GLY 94 - QG ARG 74 far 0 35 0 - 8.6-23.8 HA2 GLY 94 - QG ARG 74 far 0 58 0 - 8.7-23.5 HA3 GLY 94 - HG LEU 345 far 0 71 0 - 9.6-77.3 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 3.72 A): 1 out of 14 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.4-4.1 749=95, 764/2.1=87, 2.9/1939=70, 758/2.1=63...(20) HA LEU 84 - QD1 LEU 89 poor 14 61 23 - 3.7-8.8 HA LEU 93 - QD1 LEU 89 far 6 56 10 - 3.4-8.7 HA LYS 80 - QD1 LEU 89 far 4 33 13 - 1.8-12.8 HA LEU 62 - QD1 LEU 89 far 1 47 3 - 4.3-10.0 HA LEU 62 - QD1 LEU 389 far 1 47 3 - 5.2-58.9 HA2 GLY 94 - QD1 LEU 45 far 0 99 0 - 6.1-24.9 HA3 GLY 94 - QD1 LEU 45 far 0 71 0 - 7.1-25.1 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 7.1-10.7 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 7.1-11.3 HA2 GLY 94 - QD1 LEU 345 far 0 99 0 - 8.8-46.1 HA LEU 84 - QD1 LEU 389 far 0 61 0 - 9.2-53.4 HA3 GLY 94 - QD1 LEU 345 far 0 71 0 - 9.7-47.3 HA LEU 84 - QD1 LEU 45 far 0 100 0 - 10.0-16.2 Violated in 16 structures by 0.15 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 18 assignments used, quality = 0.99: * HA LEU 45 + QD2 LEU 45 OK 99 100 100 99 1.9-3.3 750=54, 761/2.1=41, 2.9/1942=39, 758/2.1=36...(20) HA LEU 93 - QD2 LEU 89 far 12 94 13 - 3.4-10.7 HA LEU 84 - QD2 LEU 89 far 5 98 5 - 4.0-8.8 HA LYS 80 - QD2 LEU 89 far 5 62 8 - 3.0-12.8 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 4.4-10.7 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 4.8-23.0 HA3 GLY 94 - QD2 LEU 45 far 0 71 0 - 6.0-22.8 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 6.0-57.8 HA2 GLY 94 - QD2 LEU 345 far 0 99 0 - 6.3-48.4 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 6.8-11.0 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 6.9-10.5 HA3 GLY 94 - QD2 LEU 345 far 0 71 0 - 7.4-48.6 HA LEU 45 - QD2 LEU 89 far 0 98 0 - 7.9-16.3 HA LEU 84 - QD2 LEU 389 far 0 98 0 - 8.3-52.4 HA LYS 80 - QD2 LEU 389 far 0 62 0 - 8.5-55.1 HA LEU 93 - QD2 LEU 45 far 0 97 0 - 9.1-22.1 HA LEU 84 - QD2 LEU 45 far 0 100 0 - 9.5-15.2 HA LEU 93 - QD2 LEU 389 far 0 94 0 - 9.8-57.8 Violated in 5 structures by 0.07 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): 3 out of 16 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-2.8 3.0=100 HA GLU 113 + HB3 LEU 62 OK 49 89 58 97 2.0-8.8 3837/3.1=51, 3842/8139=37, 8156/3.1=29, ~1274=23...(16) HD3 PRO 112 + HB3 LEU 62 OK 30 71 43 99 4.6-11.2 ~3747=30, ~3748=28, ~8210=26, ~3750=25...(25) HA ARG 66 - HB3 LEU 62 far 11 85 13 - 4.3-8.8 HA GLU 113 - HB3 LEU 362 far 4 89 5 - 3.9-89.0 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 5.7-88.0 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 6.5-11.2 HA LEU 93 - HB3 LEU 362 far 0 60 0 - 6.5-88.5 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 8.2-13.3 HA VAL 104 - HB3 LEU 362 far 0 90 0 - 8.8-82.7 HA LYS 80 - HB3 LEU 62 far 0 98 0 - 9.2-18.0 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 9.3-13.5 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 9.4-14.0 HA LEU 84 - HB3 LEU 362 far 0 87 0 - 9.4-82.2 HA2 GLY 94 - HB3 LEU 362 far 0 73 0 - 9.6-86.9 HA VAL 104 - HB3 LEU 62 far 0 90 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 62 - HB3 LEU 362 far 0 100 0 - 9.0-57.1 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 2.6-4.0 4.3=100 HA GLU 113 + HG LEU 62 OK 60 89 68 99 1.8-8.4 3837/2.1=74, 8156/2.1=42, ~1274=39, ~1275=37...(15) HD3 PRO 112 + HG LEU 62 OK 25 71 35 100 4.0-10.5 ~3747=50, ~8210=48, ~3748=46, ~3752=44...(26) HA ARG 66 - HG LEU 62 far 11 85 13 - 5.4-8.5 HA GLU 113 - HG LEU 362 far 4 89 5 - 2.4-90.6 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 6.5-87.2 HA LEU 93 - HG LEU 62 far 0 60 0 - 6.6-11.0 HA LEU 93 - HG LEU 362 far 0 60 0 - 7.7-89.4 HA LEU 84 - HG LEU 62 far 0 87 0 - 8.2-15.6 HA VAL 104 - HG LEU 62 far 0 90 0 - 8.7-13.7 HA LYS 80 - HG LEU 62 far 0 98 0 - 8.7-19.6 HA VAL 104 - HG LEU 362 far 0 90 0 - 9.0-84.2 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.62 A): 3 out of 15 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.5-4.1 3.9=77, 147/2.1=71, 3.0/889=51, 145/2.1=40...(26) HA GLU 113 + QD1 LEU 62 OK 84 89 95 100 1.7-8.0 3837=67, 3842/8301=48, 2.9/1274=39, 3.9/3835=30...(25) HD3 PRO 112 + QD1 LEU 62 OK 44 71 63 100 3.3-10.0 3.0/3791=44, 3.0/3792=41, 2.3/3748=38, 2.3/3750=33...(24) HA GLU 113 - QD1 LEU 362 far 4 89 5 - 2.4-59.0 HA ARG 66 - QD1 LEU 62 far 2 85 3 - 4.6-8.3 HD3 PRO 112 - QD1 LEU 362 far 2 71 3 - 4.9-56.8 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 5.9-9.8 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 6.9-10.0 HA LEU 93 - QD1 LEU 362 far 0 60 0 - 7.1-57.6 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 7.9-11.9 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 8.0-11.5 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 8.2-11.4 HA LYS 80 - QD1 LEU 62 far 0 98 0 - 8.7-15.6 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 9.0-52.1 HA VAL 104 - QD1 LEU 362 far 0 90 0 - 9.0-53.7 Violated in 1 structures by 0.01 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 4 out of 17 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.6-3.1 147=73, 3.0/888=41, 145/2.1=31, 3.6/2311=28...(32) HD3 PRO 112 + QD2 LEU 62 OK 59 71 85 99 1.7-7.8 3.0/8210=44, 2.3/3747=39, 3.0/3751=32, 3.6/3746=28...(28) HA GLU 113 + QD2 LEU 62 OK 50 89 58 99 2.0-6.9 3837/2.1=40, 3842/8208=33, 3.9/8211=28, 2.9/1275=25...(26) HA ARG 66 + QD2 LEU 62 OK 24 85 30 93 3.0-5.9 2.5/8209=28, ~8302=25, 2430/2262=23, 3.0/948=22...(20) HA GLU 113 - QD2 LEU 362 far 4 89 5 - 3.3-56.7 HD3 PRO 112 - QD2 LEU 362 far 2 71 3 - 4.3-57.8 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 5.5-56.3 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 5.6-9.1 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 6.2-11.7 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 7.4-10.7 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 7.5-12.1 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 7.6-53.1 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 7.6-10.7 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 7.7-14.5 HA2 GLY 94 - QD2 LEU 362 far 0 73 0 - 8.0-56.3 HA3 GLY 94 - QD2 LEU 362 far 0 99 0 - 8.4-57.6 HA VAL 104 - QD2 LEU 362 far 0 90 0 - 8.6-51.7 Violated in 0 structures by 0.00 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 1 out of 19 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.6-3.2 3.1=100 QB LEU 84 - QD2 LEU 62 far 15 100 15 - 3.9-11.7 HG LEU 89 - QD2 LEU 62 far 12 81 15 - 3.0-8.7 HG LEU 89 - QD2 LEU 362 far 4 81 5 - 3.3-57.7 HB2 LEU 86 - QD2 LEU 62 far 2 96 3 - 3.1-12.6 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 5.3-16.0 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 5.6-10.6 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 6.1-11.6 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 6.4-37.8 HB2 LEU 86 - QD2 LEU 362 far 0 96 0 - 6.5-53.1 HB2 ARG 108 - QD2 LEU 362 far 0 97 0 - 7.9-57.2 QE MET 83 - QD2 LEU 362 far 0 81 0 - 8.1-25.6 QE MET 83 - QD2 LEU 62 far 0 81 0 - 8.2-11.8 HB2 ARG 108 - QD2 LEU 62 far 0 97 0 - 8.5-12.9 HG2 ARG 78 - QD2 LEU 362 far 0 90 0 - 9.4-50.8 HG3 ARG 103 - QD2 LEU 62 far 0 98 0 - 9.7-16.5 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 9.8-55.1 HG3 ARG 123 - QD2 LEU 62 far 0 100 0 - 9.8-12.6 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 2.8-3.8 3.7=100 HA LEU 89 - HG LEU 65 far 15 87 18 - 3.0-15.8 HA LEU 89 - HG LEU 365 far 4 87 5 - 4.6-87.3 HA ALA 116 - HG LEU 65 far 0 99 0 - 8.3-11.6 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 3 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 - 7.4-14.2 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.0-4.0 167=100, 793/2.1=80, 3.0/936=59, 3.6/946=46...(23) HA LEU 89 + QD1 LEU 65 OK 32 87 48 78 1.3-11.5 3177/2361=26, 3.0/1132=25, 3168/8286=24, 3192/2395=16...(10) HA LEU 89 - QD1 LEU 365 far 4 87 5 - 1.9-56.7 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 5.8-8.2 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 7.9-10.3 QD PRO 38 - QD1 LEU 65 far 0 97 0 - 9.9-18.4 Violated in 7 structures by 0.02 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.7-3.9 168=87, 167/2.1=58, 3.0/937=45, 2386/2404=31...(20) HA LEU 89 - QD2 LEU 65 far 9 87 10 - 3.1-13.0 HA LEU 89 - QD2 LEU 365 far 2 87 3 - 3.9-57.0 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 6.1-9.8 QD PRO 38 - QD2 LEU 65 far 0 97 0 - 7.7-18.5 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 8.2-12.5 HD2 PRO 98 - QD2 LEU 65 far 0 83 0 - 9.5-19.5 Violated in 8 structures by 0.14 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-2.9 3.0=100 HA ALA 43 + HB3 LEU 68 OK 69 83 85 98 2.1-8.8 1582/3.1=54, ~2504=48, ~1528=46, ~1633=44...(12) HA ALA 42 - HB3 LEU 68 far 0 99 0 - 6.7-12.6 HA2 GLY 39 - HB3 LEU 68 far 0 100 0 - 7.2-14.7 HA GLU 85 - HB3 LEU 368 far 0 99 0 - 9.5-86.0 HA GLU 85 - HB3 LEU 68 far 0 99 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 3 out of 11 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.5-4.3 3.7=100 HA2 GLY 39 + QG PRO 38 OK 97 99 100 99 3.8-4.8 1504/1526=39, ~640=35, 1503/2.2=34, 5.3/3=33...(16) HA ALA 43 + HG LEU 68 OK 54 83 68 97 2.6-7.1 2.1/1528=67, 1582/2.1=48, ~2504=46, ~1633=40...(7) HA ALA 42 - QG PRO 38 far 5 97 5 - 3.7-9.3 HA ALA 43 - QG PRO 38 far 0 81 0 - 5.5-11.5 HA LEU 68 - QG PRO 38 far 0 99 0 - 5.6-14.7 HA ALA 42 - HG LEU 68 far 0 99 0 - 7.2-10.5 HA2 GLY 39 - HG LEU 68 far 0 100 0 - 7.9-15.3 HA GLU 85 - HG LEU 68 far 0 99 0 - 8.8-16.2 HA GLU 85 - QG PRO 38 far 0 98 0 - 9.3-21.3 HA GLU 85 - HG LEU 368 far 0 99 0 - 9.8-87.1 Violated in 2 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): 2 out of 7 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.9-4.0 3.9=100 HA ALA 43 + QD1 LEU 68 OK 50 83 63 97 3.5-7.8 1582/2.1=55, ~2504=52, ~1528=47, ~1633=47...(10) HA GLU 85 - QD1 LEU 68 far 0 99 0 - 6.5-14.3 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 6.9-10.5 HA GLU 85 - QD1 LEU 368 far 0 99 0 - 7.4-57.7 HA LEU 96 - QD1 LEU 68 far 0 100 0 - 8.3-21.1 HA2 GLY 39 - QD1 LEU 68 far 0 100 0 - 8.5-14.0 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 2 out of 7 assignments used, quality = 0.99: * HA LEU 68 + QD2 LEU 68 OK 98 100 100 98 1.7-3.6 196=73, 195/2.1=43, 2.9/970=37, 3.6/2535=28...(16) HA ALA 43 + QD2 LEU 68 OK 48 83 68 87 2.2-6.2 2.1/2504=49, 1582=26, ~1528=23, 1584/2505=16...(11) HA ALA 42 - QD2 LEU 68 far 0 99 0 - 5.8-9.9 HA GLU 85 - QD2 LEU 368 far 0 99 0 - 6.2-56.2 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 6.4-12.8 HA GLU 85 - QD2 LEU 68 far 0 99 0 - 8.1-14.9 HA LEU 96 - QD2 LEU 68 far 0 100 0 - 8.3-19.9 Violated in 5 structures by 0.09 A. Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.4-4.3 3.7=87, 2.5/321=66, 3.0/3022=54, 816/2.1=53...(13) HA LYS 80 + HG LEU 84 OK 27 65 55 74 1.7-8.0 816/2.1=26, ~2860=22, ~2849=20, 387/3022=17...(9) HA LEU 62 - HG LEU 84 far 0 87 0 - 6.5-18.0 HA LYS 80 - HG LEU 384 far 0 65 0 - 7.9-91.5 HA LEU 93 - HG LEU 84 far 0 97 0 - 8.8-16.9 Violated in 9 structures by 0.21 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 7 assignments used, quality = 0.99: * HA LEU 84 + QD1 LEU 84 OK 98 100 100 98 1.6-3.4 3.0/3025=41, 4.0=40, 812/2.1=37, 3.6/3024=26...(23) HA LYS 80 + QD1 LEU 84 OK 48 65 85 86 1.7-5.4 3.0/2860=23, 3.6/1046=22, 3.0/2849=20, 1639/1636=20...(15) HA LEU 62 - QD1 LEU 84 far 0 87 0 - 6.9-15.1 HA LYS 80 - QD1 LEU 384 far 0 65 0 - 7.5-61.1 HA LEU 45 - QD1 LEU 84 far 0 100 0 - 8.0-14.0 HA LEU 93 - QD1 LEU 84 far 0 97 0 - 8.3-15.2 HA LEU 84 - QD1 LEU 384 far 0 100 0 - 8.7-58.4 Violated in 3 structures by 0.03 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 4 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-2.8 2.9=100 HA LEU 86 - HB3 LEU 386 far 5 100 5 - 4.6-90.1 HA GLU 76 - HB3 LEU 86 far 0 100 0 - 9.2-16.9 HA3 GLY 39 - HB3 LEU 86 far 0 81 0 - 9.5-19.9 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 3.99 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.0-4.1 4.0=98, 827/2.1=93, 2.9/3055=67, 3.0/3080=64...(16) HA GLU 76 - QD1 LEU 86 far 2 100 3 - 5.1-13.8 HA3 GLY 39 - QD1 LEU 86 far 0 81 0 - 6.5-15.6 HA LEU 86 - QD1 LEU 386 far 0 100 0 - 6.7-57.6 HA GLU 67 - QD1 LEU 386 far 0 78 0 - 7.7-57.1 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 8.6-13.0 HA LEU 118 - QD1 LEU 386 far 0 100 0 - 9.4-42.0 Violated in 8 structures by 0.05 A. Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100 QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100 Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 2.87 A): 1 out of 14 assignments used, quality = 0.98: * HA LEU 86 + QD2 LEU 86 OK 98 100 100 98 1.6-4.1 339=68, 337/2.1=37, 825/2.1=35, 3.0/3077=35...(17) HA ARG 103 - QD2 LEU 122 far 9 75 13 - 3.8-10.2 HA LEU 118 - QD2 LEU 122 far 2 78 3 - 4.1-7.6 HA ARG 103 - QD2 LEU 422 far 2 75 3 - 4.3-56.7 HA LEU 86 - QD2 LEU 386 far 0 100 0 - 5.9-58.7 HA GLU 76 - QD2 LEU 86 far 0 100 0 - 6.2-13.8 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 6.2-13.3 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 6.8-13.3 HA LEU 118 - QD2 LEU 386 far 0 100 0 - 7.1-43.2 HA3 GLY 39 - QD2 LEU 86 far 0 81 0 - 8.0-17.4 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 8.6-13.1 HA GLU 67 - QD2 LEU 386 far 0 78 0 - 8.7-58.4 HA PRO 98 - QD2 LEU 422 far 0 40 0 - 9.3-56.0 HA LEU 118 - QD2 LEU 86 far 0 100 0 - 9.6-19.1 Violated in 16 structures by 0.43 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 86 far 16 90 18 - 2.3-7.7 QD1 LEU 86 - HG LEU 386 far 0 100 0 - 7.0-59.5 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.61 A): 2 out of 15 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.5-4.0 3.7=95, 827/2.1=84, 2.9/342=72, 825/2.1=59...(20) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.2-4.0 3.9=78, 3544/1.8=75, 443/2.9=66, 445/2.5=55...(17) HA2 GLY 57 - HG2 ARG 123 far 0 73 0 - 5.5-14.0 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 6.1-15.7 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 6.4-9.8 HA LEU 86 - HG LEU 386 far 0 100 0 - 6.7-88.8 HA ARG 103 - HG2 ARG 423 far 0 87 0 - 6.8-88.3 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 6.8-13.0 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 7.2-9.8 HA GLU 76 - HG LEU 86 far 0 100 0 - 7.4-16.0 HA3 GLY 39 - HG LEU 86 far 0 81 0 - 8.0-18.8 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 8.1-13.3 HA LEU 118 - HG2 ARG 403 far 0 65 0 - 8.2-87.8 HA GLU 67 - HG LEU 86 far 0 78 0 - 9.7-13.9 HA LEU 118 - HG LEU 386 far 0 100 0 - 9.9-70.2 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 4 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.6 3.0=100 HA GLU 41 - HB3 LEU 87 far 3 60 5 - 5.4-17.5 HA LEU 87 - HB3 LEU 387 far 0 100 0 - 6.5-89.7 HA ALA 95 - HB3 LEU 87 far 0 100 0 - 6.7-15.6 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 11 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 84 - HB3 LEU 87 far 10 100 10 - 2.7-7.6 QD1 LEU 65 - HB3 LEU 87 far 9 93 10 - 3.7-10.1 ?HB3 LEU 73 - HB3 LEU 87 far 5 95 5 - 3.6-10.9 ?HB3 LEU 73 - HB3 LEU 387 far 2 95 3 - 4.8-89.5 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 5.6-9.3 QD1 LEU 87 - HB3 LEU 387 far 0 100 0 - 6.1-57.7 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 6.3-16.7 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 6.9-50.9 QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 7.1-56.2 QD1 LEU 65 - HB3 LEU 387 far 0 93 0 - 7.5-53.0 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.6 3.0=100 QB GLN 91 + HA LEU 87 OK 37 100 75 50 2.9-6.3 5.2/3204=28, 6.2/407=25, 3218/4.0=7 HB3 ARG 108 - HA LEU 87 far 0 83 0 - 6.0-21.2 HB3 LEU 87 - HA LEU 387 far 0 100 0 - 6.5-89.7 HB3 MET 83 - HA LEU 87 far 0 68 0 - 6.8-11.1 HB3 MET 83 - HA LEU 387 far 0 68 0 - 6.9-90.7 HB2 ARG 78 - HA LEU 87 far 0 95 0 - 8.2-18.8 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 4 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.8-4.3 3.7=100 HA GLU 41 - HG LEU 87 poor 15 60 25 - 4.7-16.0 HA LEU 87 - HG LEU 387 far 3 100 3 - 5.9-91.4 HA ALA 95 - HG LEU 87 far 0 100 0 - 7.8-17.1 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-4.1 4.0=100 HA GLU 41 - QD1 LEU 87 far 9 60 15 - 3.7-13.4 HA LEU 87 - QD1 LEU 387 far 0 100 0 - 6.5-57.6 HA ALA 95 - QD1 LEU 87 far 0 100 0 - 7.5-14.2 HA PRO 38 - QD1 LEU 87 far 0 68 0 - 8.4-19.9 HA GLU 41 - QD1 LEU 387 far 0 60 0 - 8.8-53.0 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.16 A): 1 out of 6 assignments used, quality = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 1.7-4.1 4.0=50, 348/2.1=48, 2.9/3091=43, 347/2.1=36...(17) HA GLU 41 - QD2 LEU 87 far 5 60 8 - 3.9-11.5 HA LEU 87 - QD2 LEU 387 far 3 100 3 - 4.0-59.6 HA PRO 38 - QD2 LEU 87 far 0 68 0 - 8.2-18.2 HA ALA 95 - QD2 LEU 87 far 0 100 0 - 8.3-14.8 HA GLU 41 - QD2 LEU 387 far 0 60 0 - 10.0-54.0 Violated in 12 structures by 0.23 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 18 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 82 - HB3 LEU 89 far 4 89 5 - 5.7-12.2 HA LEU 65 - HB3 LEU 89 far 4 87 5 - 2.1-15.6 HA ALA 115 - HB3 LEU 89 far 2 100 3 - 4.5-11.8 HA ALA 116 - HB3 LEU 389 far 2 97 3 - 5.2-83.5 QA GLY 106 - HB3 LEU 89 far 0 90 0 - 5.7-16.1 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 5.9-13.6 HA ALA 115 - HB3 LEU 389 far 0 100 0 - 6.8-82.4 HA GLN 59 - HB3 LEU 389 far 0 83 0 - 7.1-85.0 HA GLN 59 - HB3 LEU 89 far 0 83 0 - 7.3-15.1 HA GLN 82 - HB3 LEU 389 far 0 89 0 - 7.8-89.4 HA LEU 65 - HB3 LEU 389 far 0 87 0 - 8.5-91.0 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 2 out of 13 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.9-3.1 3.1=100 QD2 LEU 93 + HB3 LEU 89 OK 43 87 63 79 2.8-9.5 ~3270=32, 3266/3.0=29, 369/1.8=24, 364/3.0=19...(9) HG LEU 73 -?HB3 LEU 73 poor 18 31 100 58 2.3-3.0 2.1/1781=56, 1935/191=4 QD1 LEU 89 - HB3 LEU 389 far 0 100 0 - 5.9-57.4 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 6.8-13.7 QD2 LEU 93 - HB3 LEU 389 far 0 87 0 - 8.1-54.7 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 18 assignments used, quality = 0.97: * HA LEU 89 + QD2 LEU 89 OK 97 100 100 97 1.6-3.7 365=59, 3.0/3184=45, 859/2.1=43, 363/2.1=32...(10) HA ALA 115 - QD2 LEU 89 far 10 100 10 - 3.4-10.1 HA ALA 115 - QD2 LEU 389 far 2 100 3 - 3.6-54.1 HA ALA 116 - QD2 LEU 389 far 2 97 3 - 3.6-54.9 HA ALA 116 - QD2 LEU 89 far 2 97 3 - 4.0-11.7 QA GLY 106 - QD2 LEU 89 far 2 90 3 - 4.4-14.3 HA GLN 82 - QD2 LEU 389 far 2 89 3 - 4.3-55.1 HA LEU 65 - QD2 LEU 89 far 2 87 3 - 3.9-11.7 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 4.5-11.1 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 5.6-12.9 HA LEU 89 - QD2 LEU 389 far 0 100 0 - 6.1-57.1 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 6.5-12.8 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 7.0-56.2 QA GLY 106 - QD2 LEU 389 far 0 90 0 - 8.0-37.0 HA LEU 65 - QD2 LEU 389 far 0 87 0 - 8.2-56.0 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 8.3-12.3 HA LEU 89 - QD2 LEU 45 far 0 98 0 - 8.8-18.4 QA GLY 106 - QD2 LEU 45 far 0 87 0 - 9.5-22.1 Violated in 4 structures by 0.09 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 3.63 A): 1 out of 16 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.7-3.8 856/2.1=85, 3.8=84, 363/2.1=51, 3.0/3196=47...(9) HA ALA 115 - QD1 LEU 89 far 7 100 8 - 3.7-9.1 HA GLN 82 - QD1 LEU 89 lone 4 89 43 10 3.0-11.2 8.0/8247=6, 364=2, 362/3180=1 HA ALA 115 - QD1 LEU 389 far 2 100 3 - 3.9-53.9 HA LEU 65 - QD1 LEU 89 far 2 87 3 - 3.3-13.5 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 5.2-12.2 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 5.3-11.4 HA ALA 116 - QD1 LEU 389 far 0 97 0 - 5.6-54.8 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 5.7-10.5 HA GLN 82 - QD1 LEU 389 far 0 89 0 - 6.1-56.2 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 6.8-12.1 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 7.2-56.1 HA LEU 65 - QD1 LEU 389 far 0 87 0 - 7.4-57.2 HA LEU 89 - QD1 LEU 389 far 0 100 0 - 7.7-58.0 QA GLY 106 - QD1 LEU 389 far 0 90 0 - 7.7-36.8 QA GLY 106 - QD1 LEU 45 far 0 50 0 - 8.9-23.3 Violated in 7 structures by 0.04 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 13 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-4.2 4.3=100 HA GLN 82 - HG LEU 89 far 13 89 15 - 4.2-14.2 HA ALA 115 - HG LEU 389 far 2 100 3 - 5.8-83.1 HA ALA 115 - HG LEU 89 far 2 100 3 - 6.1-11.2 QA GLY 106 - HG LEU 89 far 2 90 3 - 6.0-16.0 HA LEU 65 - HG LEU 89 far 2 87 3 - 4.8-15.3 HA ALA 116 - HG LEU 389 far 0 97 0 - 6.4-84.2 HA GLN 59 - HG LEU 89 far 0 83 0 - 6.4-16.0 HA GLN 82 - HG LEU 389 far 0 89 0 - 7.0-87.2 HA ALA 116 - HG LEU 89 far 0 97 0 - 7.1-13.9 HA LEU 89 - HG LEU 389 far 0 100 0 - 8.1-89.5 HA GLN 59 - HG LEU 389 far 0 83 0 - 8.9-85.7 QA GLY 106 - HG LEU 389 far 0 90 0 - 9.3-62.8 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 16 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 65 - HA LEU 89 far 5 90 5 - 4.6-14.9 HB3 LEU 62 - HA LEU 389 far 4 85 5 - 3.4-88.0 HB3 LEU 62 - HA LEU 89 far 4 85 5 - 3.6-10.3 HB3 LEU 86 - HA GLN 82 far 4 81 5 - 4.6-10.4 HB3 LEU 65 - HA LEU 389 far 2 90 3 - 4.8-89.9 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 5.7-12.2 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 5.9-9.5 HB3 LEU 86 - HA LEU 389 far 0 100 0 - 7.1-83.8 HB3 LEU 89 - HA GLN 382 far 0 83 0 - 7.8-89.4 HB3 LEU 65 - HA GLN 82 far 0 69 0 - 7.9-17.4 HB3 LEU 62 - HA GLN 82 far 0 64 0 - 7.9-18.5 HB3 LEU 62 - HA GLN 382 far 0 64 0 - 9.5-85.3 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-2.8 2.9=100 HA2 GLY 94 + HB3 LEU 93 OK 83 100 85 98 3.7-5.5 2.9/1178=51, ~1176=36, 392/1.8=32, 3305/765=30...(17) HA LEU 62 - HB3 LEU 393 far 0 60 0 - 9.2-89.6 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 9.4-12.5 HA LEU 84 - HB3 LEU 93 far 0 97 0 - 9.6-15.2 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 10 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.5-3.6 389=100, 881/2.1=85, 2.9/3285=63, 3261/3265=40...(17) HA LEU 84 - QG PRO 75 far 9 92 10 - 4.5-11.0 HA2 GLY 94 - HG LEU 93 far 2 100 3 - 5.2-7.1 HA LEU 62 - QG PRO 75 far 0 55 0 - 7.2-15.0 HA LEU 62 - HG LEU 93 far 0 60 0 - 7.8-12.7 HA LEU 84 - QG PRO 375 far 0 92 0 - 7.9-65.7 HA LEU 84 - HG LEU 93 far 0 97 0 - 8.6-15.6 HA LEU 62 - HG LEU 393 far 0 60 0 - 9.5-88.3 HA LEU 93 - QG PRO 75 far 0 97 0 - 9.7-20.8 HA LEU 93 - QG PRO 375 far 0 97 0 - 9.9-63.3 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 5 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-2.8 2.9=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 6.6-11.0 HG LEU 62 - HA LEU 393 far 0 73 0 - 7.7-89.4 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 8.6-15.3 HB3 LEU 65 - HA LEU 393 far 0 83 0 - 9.4-87.2 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 7 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.1-4.0 3.9=100 HA2 GLY 94 - QD1 LEU 93 far 5 100 5 - 4.6-6.1 HA LEU 84 - QD1 LEU 93 far 0 97 0 - 5.9-12.3 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 6.4-10.7 HA LEU 62 - QD1 LEU 393 far 0 60 0 - 6.4-58.0 HA LEU 45 - QD1 LEU 93 far 0 97 0 - 8.6-17.2 HA LEU 93 - QD1 LEU 393 far 0 100 0 - 9.5-58.0 Violated in 2 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 6 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.6-2.4 391=97, 389/2.1=50, 3261/3318=42, 2.9/3294=39...(22) HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 5.0-6.3 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 6.2-57.1 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 6.4-8.9 HA LEU 84 - QD2 LEU 93 far 0 97 0 - 6.9-12.0 HA LEU 45 - QD2 LEU 393 far 0 97 0 - 9.5-47.6 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 3.62 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-4.1 887/2.1=88, 3.9=82, 888/2.1=60, 3.0/3921=55...(13) HA ARG 103 - QD1 LEU 118 far 2 97 3 - 4.5-11.9 HA ARG 103 - QD1 LEU 418 far 0 97 0 - 5.5-57.2 HA GLU 76 - QD1 LEU 118 far 0 100 0 - 5.6-23.3 HA LEU 118 - QD1 LEU 418 far 0 100 0 - 5.6-55.7 HA LEU 86 - QD1 LEU 418 far 0 100 0 - 6.2-47.6 HA LEU 86 - QD1 LEU 118 far 0 100 0 - 6.7-15.9 HA2 GLY 57 - QD1 LEU 118 far 0 90 0 - 9.6-11.7 Violated in 18 structures by 0.39 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 8 assignments used, quality = 0.92: * HA LEU 118 + QD2 LEU 118 OK 92 100 100 92 2.1-3.7 530=42, 886/2.1=39, 528/2.1=32, 3.0/3916=24...(12) HA LEU 118 - QD2 LEU 418 far 0 100 0 - 4.7-56.5 HA ARG 103 - QD2 LEU 118 far 0 97 0 - 5.1-10.2 HA GLU 76 - QD2 LEU 118 far 0 100 0 - 6.8-22.9 HA LEU 86 - QD2 LEU 118 far 0 100 0 - 7.2-16.7 HA2 GLY 57 - QD2 LEU 118 far 0 90 0 - 7.5-11.5 HA ARG 103 - QD2 LEU 418 far 0 97 0 - 7.6-57.8 HA LEU 86 - QD2 LEU 418 far 0 100 0 - 8.2-46.9 Violated in 18 structures by 0.48 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.3-3.8 887/2.1=94, 4.3=79, 886/2.1=77, 3.0/3912=64...(14) HA LEU 118 - HG LEU 418 far 3 100 3 - 5.3-87.0 HA ARG 103 - HG LEU 418 far 0 97 0 - 7.6-89.6 HA ARG 103 - HG LEU 118 far 0 97 0 - 7.7-12.9 HA LEU 86 - HG LEU 418 far 0 100 0 - 8.0-77.0 HA LEU 86 - HG LEU 118 far 0 100 0 - 8.3-18.4 HA GLU 76 - HG LEU 118 far 0 100 0 - 8.6-27.8 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 LEU 118 - QD2 LEU 418 far 0 100 0 - 5.4-57.7 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 6.5-10.6 HG3 ARG 78 - QD2 LEU 118 far 0 95 0 - 6.9-22.1 QB ALA 102 - QD2 LEU 418 far 0 83 0 - 8.0-30.0 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.5 3.0=100 HA ARG 123 + HB3 LEU 122 OK 64 90 75 95 4.2-5.1 3.0/1881=36, 934/3.1=26, ~1884=24, 897/3.0=19...(19) HA GLN 107 - HB3 LEU 122 far 0 89 0 - 6.6-15.4 HA ARG 108 - HB3 LEU 122 far 0 100 0 - 7.8-18.8 HA3 GLY 110 - HB3 LEU 122 far 0 57 0 - 8.6-19.0 HA GLN 107 - HB3 LEU 422 far 0 89 0 - 9.2-87.1 HA ARG 108 - HB3 LEU 422 far 0 100 0 - 9.5-83.5 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 6 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.6-3.7 3.7=100 HA ARG 123 + HG LEU 122 OK 81 90 90 99 3.4-5.7 3.0/3989=56, 934/2.1=40, 5.4/563=36, ~3992=29...(19) HA ARG 108 - HG LEU 122 far 0 100 0 - 7.2-16.7 HA GLN 107 - HG LEU 122 far 0 89 0 - 7.2-14.1 HA3 GLY 110 - HG LEU 122 far 0 57 0 - 8.0-17.8 HB2 SER 111 - HG LEU 122 far 0 100 0 - 8.9-17.8 Violated in 1 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 8 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 QG ARG 108 - HB3 LEU 96 far 2 90 3 - 4.3-16.9 QG ARG 108 - HB3 LEU 396 far 0 90 0 - 6.9-72.2 HB3 LEU 122 - HB3 LEU 396 far 0 71 0 - 7.2-82.5 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 7.9-11.8 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 8.6-17.8 QB ALA 63 - HB3 LEU 96 far 0 100 0 - 9.4-14.2 QB ALA 117 - HB3 LEU 396 far 0 78 0 - 9.8-55.4 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 PRO 58 - HB3 LEU 96 far 4 71 5 - 4.8-10.0 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 8.2-12.0 HA GLU 85 - HB3 LEU 96 far 0 99 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.0-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.9-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 poor 12 85 30 48 4.9-12.2 1665/249=23, 3310/5.7=12, 919/3.0=11, 1664/237=7...(6) HB2 LEU 122 - HB3 LEU 396 far 2 68 3 - 5.8-82.2 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 6.2-16.5 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 6.9-59.0 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 7.7-16.9 QB ARG 66 - HB3 LEU 96 far 0 95 0 - 8.6-16.4 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-2.8 3.1=100 Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 58 - HB2 LEU 96 far 11 71 15 - 4.4-10.5 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 8.1-11.6 HA GLU 85 - HB2 LEU 96 far 0 99 0 - 9.7-15.3 HA GLU 114 - HB2 LEU 396 far 0 81 0 - 9.8-88.9 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 3.3-4.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.3-4.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-2.9 3.0=100 QG2 ILE 100 + HA LEU 96 OK 47 83 58 98 4.2-6.1 3465/931=59, 1609/3.7=58, 1616/3.8=43, 4.4/3367=33...(15) QD1 LEU 93 - HA LEU 96 far 0 92 0 - 6.0-9.2 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 7.1-12.5 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 7.3-13.7 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 7.5-11.2 QD1 LEU 118 - HA LEU 396 far 0 96 0 - 8.3-55.4 QD2 LEU 118 - HA LEU 396 far 0 100 0 - 9.5-55.0 QD1 LEU 93 - HA LEU 396 far 0 92 0 - 9.8-56.5 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.5-3.6 4.3=100 QB ALA 61 + HA LEU 96 OK 23 85 50 55 4.0-13.9 1602/3343=34, 3310/5.0=17, 909/3.0=7, 8144/1760=5...(6) QB ALA 61 - HA LEU 396 far 4 85 5 - 4.8-57.7 HB2 LEU 122 - HA LEU 396 far 0 68 0 - 6.5-83.3 HB3 PRO 109 - HA LEU 96 far 0 96 0 - 7.9-17.5 QB ARG 66 - HA LEU 96 far 0 95 0 - 9.6-16.9 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 920 from c13no.peaks (1.54, 4.07, 53.19 ppm; 4.36 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QG ARG 108 - HA LEU 96 far 2 90 3 - 5.6-18.5 HB3 LEU 122 - HA LEU 396 far 0 71 0 - 7.6-83.6 QB ALA 117 - HA LEU 396 far 0 78 0 - 9.0-55.0 QB ALA 117 - HA LEU 96 far 0 78 0 - 9.3-12.2 QG ARG 108 - HA LEU 396 far 0 90 0 - 9.3-73.0 QB ALA 63 - HA LEU 96 far 0 100 0 - 9.9-13.1 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 10.0-19.9 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.5-3.6 4.3=100 HD2 PRO 58 - HG LEU 96 far 0 71 0 - 6.4-11.1 HA GLU 90 - HG LEU 96 far 0 60 0 - 8.0-11.6 HD2 PRO 58 - HG LEU 396 far 0 71 0 - 8.1-86.3 HA GLU 114 - HG LEU 396 far 0 81 0 - 8.2-86.7 HA GLU 114 - HG LEU 96 far 0 81 0 - 9.6-13.9 HA GLU 85 - HG LEU 96 far 0 99 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 926 from c13no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 927 from c13no.peaks (4.07, 0.54, 26.34 ppm; 4.22 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.3-4.1 3.7=100 HD2 PRO 58 - QD1 LEU 96 far 2 71 3 - 4.7-9.1 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 6.1-8.6 HA GLU 114 - QD1 LEU 396 far 0 81 0 - 6.8-56.1 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 7.2-11.2 HD2 PRO 58 - QD1 LEU 396 far 0 71 0 - 7.4-55.7 HA GLU 85 - QD1 LEU 96 far 0 99 0 - 7.5-11.9 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.4-3.9 3.7=74, 3.0/1189=44, 3.8/3414=32, 3.8/3413=32...(25) HD2 PRO 58 - QD2 LEU 96 far 5 71 8 - 4.2-8.9 HD2 PRO 58 - QD2 LEU 396 far 0 71 0 - 5.9-55.4 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 6.7-9.9 HA GLU 85 - QD2 LEU 96 far 0 99 0 - 7.7-12.8 HA GLU 114 - QD2 LEU 396 far 0 81 0 - 8.0-56.4 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 8.0-10.5 Violated in 10 structures by 0.16 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 3.46 A): 2 out of 10 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.2-4.1 563/2.1=71, 3.0/4014=69, 4.0=62, 2.9/3995=56...(24) HA ARG 123 + QD1 LEU 122 OK 42 90 48 97 2.3-5.3 934/2.1=35, ~3989=24, 897/2.1=24, ~3992=21...(22) HA ARG 108 - QD1 LEU 122 far 2 100 3 - 4.0-15.4 HA GLN 107 - QD1 LEU 122 far 2 89 3 - 4.6-12.9 HA3 GLY 110 - QD1 LEU 122 far 0 57 0 - 5.4-15.0 HB2 SER 111 - QD1 LEU 122 far 0 100 0 - 7.0-14.1 HA GLN 107 - QD1 LEU 422 far 0 89 0 - 7.3-58.5 HA ARG 108 - QD1 LEU 422 far 0 100 0 - 8.6-55.4 HB THR 56 - QD1 LEU 122 far 0 83 0 - 9.3-15.5 HA ALA 61 - QD1 LEU 122 far 0 99 0 - 9.5-14.4 Violated in 19 structures by 0.42 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 122 + QD2 LEU 122 OK 98 100 100 98 2.0-3.6 563/2.1=47, 565=45, 3.0/4012=32, 933/2.1=30...(25) HA ARG 123 + QD2 LEU 122 OK 72 90 93 86 2.1-3.4 3.0/3992=21, 3.6/3079=16, 2.5/4039=16, 897/2.1=14...(19) HB2 SER 111 - QD2 LEU 86 far 2 78 3 - 2.7-10.3 HB2 SER 111 - QD2 LEU 386 far 2 78 3 - 2.9-53.1 HA ARG 108 - QD2 LEU 86 far 2 77 3 - 3.9-14.7 HA3 GLY 110 - QD2 LEU 386 far 1 38 3 - 3.3-50.6 HA3 GLY 110 - QD2 LEU 86 far 1 38 3 - 4.0-13.6 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 5.3-13.0 HA ARG 108 - QD2 LEU 386 far 0 77 0 - 5.5-50.3 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 5.7-15.5 HA GLN 107 - QD2 LEU 386 far 0 63 0 - 7.0-46.1 HA GLN 107 - QD2 LEU 86 far 0 63 0 - 7.4-17.1 HA3 GLY 110 - QD2 LEU 122 far 0 57 0 - 7.6-16.9 HB2 SER 111 - QD2 LEU 122 far 0 100 0 - 8.5-16.5 HA ALA 61 - QD2 LEU 86 far 0 76 0 - 9.1-17.1 HA GLN 107 - QD2 LEU 422 far 0 89 0 - 9.3-56.7 Violated in 1 structures by 0.02 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 8 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 45 - HA2 GLY 94 far 0 71 0 - 6.4-25.6 HA LEU 45 - HA2 GLY 394 far 0 71 0 - 7.2-79.0 HD3 PRO 112 - HA2 GLY 94 far 0 87 0 - 8.5-14.1 HA GLU 113 - HA2 GLY 394 far 0 97 0 - 9.2-86.6 HA LEU 62 - HA2 GLY 394 far 0 99 0 - 9.3-88.9 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 9.6-12.3 HA VAL 104 - HA2 GLY 94 far 0 98 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.5-5.4 HA LEU 45 - HA3 GLY 94 far 0 99 0 - 7.7-25.8 HA LEU 45 - HA3 GLY 394 far 0 99 0 - 8.7-79.7 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 947 from c13no.peaks (4.42, 4.42, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 57 + HA3 GLY 57 OK 100 100 - 100 Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 53 - HA3 GLY 57 far 2 71 3 - 4.2-8.1 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 5.5-7.9 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 126 - HA2 GLY 57 far 0 93 0 - 8.6-22.3 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 6.0-8.4 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 6.1-9.9 HA LEU 68 - HA3 GLY 39 far 0 100 0 - 6.7-16.0 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 4 assignments used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 76 - HA2 GLY 39 far 0 87 0 - 9.5-25.3 HA LEU 86 - HA2 GLY 39 far 0 81 0 - 10.0-21.0 HA GLU 67 - HA2 GLY 39 far 0 100 0 - 10.0-19.2 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 5 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 QB GLU 67 - HA PRO 40 far 2 97 3 - 5.1-12.4 QB PRO 75 - HA PRO 40 far 2 78 3 - 6.4-17.9 QG GLU 90 - HA PRO 40 far 0 60 0 - 8.1-17.8 QG GLU 90 - HA PRO 340 far 0 60 0 - 8.5-61.9 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 3 out of 8 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA TYR 52 + HA PRO 58 OK 93 97 98 98 3.7-5.9 41/42=88, 2068/46=75, 876/875=14, 2070/110=13 HA LEU 96 + HA PRO 58 OK 28 71 83 48 4.1-14.3 ~3333=16, 3.8/979=10, ~3337=10, 919/1605=9...(6) HA ALA 63 - HA PRO 58 far 12 97 13 - 6.1-9.4 HA LEU 96 - HA PRO 358 far 4 71 5 - 5.3-90.0 HA GLU 114 - HA PRO 58 far 0 100 0 - 7.3-11.1 HA GLN 64 - HA PRO 58 far 0 60 0 - 8.7-10.7 HA GLU 114 - HA PRO 358 far 0 100 0 - 9.8-89.4 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 3 out of 14 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 54 + HA PRO 58 OK 59 90 73 90 4.3-6.5 2183/46=61, 2184/42=42, 2185/5.8=26, 1603/1605=11...(9) HD2 PRO 97 + HA PRO 58 OK 24 100 33 75 5.1-16.3 3423/46=45, 3426/42=36, 2134/2.3=14, 2141/2.3=12 HD2 PRO 97 - HA PRO 358 far 2 100 3 - 5.1-88.0 HA GLU 113 - HA PRO 58 far 2 89 3 - 3.7-11.5 HA GLU 113 - HA PRO 358 far 0 89 0 - 6.2-90.8 HA VAL 104 - HA PRO 358 far 0 87 0 - 7.2-87.1 HD3 PRO 112 - HA PRO 58 far 0 98 0 - 7.2-15.8 HA ARG 66 - HA PRO 58 far 0 92 0 - 8.6-12.4 HA2 GLY 110 - HA PRO 58 far 0 100 0 - 8.7-15.3 QA GLY 128 - HA PRO 58 far 0 76 0 - 8.9-24.3 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 9.9-12.4 HA VAL 104 - HA PRO 58 far 0 87 0 - 9.9-13.0 HD3 PRO 112 - HA PRO 358 far 0 98 0 - 9.9-86.6 Violated in 0 structures by 0.00 A. Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A): 2 out of 19 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 2.7-2.7 2.3=100 HD2 PRO 97 - HG3 PRO 58 far 5 100 5 - 3.9-12.7 HA GLU 113 - HG3 PRO 358 far 2 89 3 - 4.3-87.0 HA VAL 104 - HG3 PRO 358 far 0 87 0 - 4.8-89.9 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 5.6-7.9 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 5.8-10.0 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 6.8-26.1 HA3 GLY 94 - HG2 PRO 98 far 0 38 0 - 7.1-11.2 HD2 PRO 97 - HG3 PRO 358 far 0 100 0 - 7.2-90.3 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.9-8.0 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 7.9-11.7 HD3 PRO 112 - HG3 PRO 58 far 0 98 0 - 8.1-14.7 HA3 GLY 94 - HG3 PRO 58 far 0 65 0 - 9.0-15.3 QA GLY 128 - HG3 PRO 58 far 0 76 0 - 9.2-21.9 HD3 PRO 98 - HG3 PRO 58 far 0 83 0 - 9.2-14.9 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 9.4-18.1 HD2 PRO 126 - HG3 PRO 58 far 0 99 0 - 9.4-18.6 HA2 GLY 110 - HG3 PRO 58 far 0 100 0 - 9.6-15.1 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 8 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 5.2-10.8 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 6.3-9.6 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 6.9-10.0 HA LEU 96 - HG3 PRO 358 far 0 71 0 - 7.7-87.9 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 7.8-12.0 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.1-8.7 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 8.4-90.5 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HA GLU 125 - HG3 PRO 58 far 0 81 0 - 9.4-18.5 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): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HD2 PRO 58 OK 65 98 68 99 2.9-7.7 2.1/2145=49, ~2156=39, 2154/1.8=29, ~2140=29...(15) QG GLU 54 - HD2 PRO 58 far 7 100 8 - 4.6-7.3 HG2 PRO 97 - HD2 PRO 58 far 2 76 3 - 5.1-14.2 HG2 PRO 97 - HD2 PRO 358 far 0 76 0 - 7.0-89.9 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 113 - HD2 PRO 358 far 0 60 0 - 6.7-85.4 HG3 GLU 113 - HD2 PRO 58 far 0 60 0 - 9.7-15.1 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): 2 out of 8 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HB3 SER 79 + HA PRO 75 OK 21 100 40 54 2.2-10.4 7.3/2692=24, 7.1/2714=16, 8.8/2694=12, 7.3/2676=10 HB3 SER 111 - HA PRO 75 far 10 99 10 - 3.5-17.7 HA GLN 71 - HA PRO 75 far 0 81 0 - 6.5-13.7 HB3 SER 79 - HA PRO 375 far 0 100 0 - 7.6-92.2 HA PRO 112 - HA PRO 75 far 0 83 0 - 7.8-18.3 HA GLN 105 - HA PRO 75 far 0 68 0 - 9.1-25.3 HD2 PRO 75 - HA PRO 375 far 0 100 0 - 9.8-87.0 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 3 out of 5 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 QD ARG 74 + HA PRO 75 OK 48 89 55 99 2.8-7.1 3.2/2693=62, 2653/4.8=55, 1270/6.0=49, 7.0=42...(12) HD3 ARG 70 + HA PRO 75 OK 29 93 33 95 3.5-14.3 2567/3007=62, 2605/5.9=40, 2590/3.6=32, 2569/3.5=24...(9) HD3 PRO 75 - HA PRO 375 far 0 100 0 - 9.1-87.5 HD3 ARG 70 - HA PRO 375 far 0 93 0 - 9.9-88.8 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 4 assignments used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLN 107 - HD3 PRO 75 far 0 78 0 - 7.9-26.5 HA GLN 107 - HD3 PRO 375 far 0 78 0 - 8.1-75.6 HA PRO 75 - HD3 PRO 375 far 0 100 0 - 9.1-87.5 Violated in 5 structures by 0.06 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLN 107 - HD2 PRO 375 far 0 78 0 - 7.4-75.1 HA GLN 107 - HD2 PRO 75 far 0 78 0 - 7.5-28.2 HA PRO 75 - HD2 PRO 375 far 0 100 0 - 9.8-87.0 Violated in 15 structures by 0.27 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 9 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 HB2 PRO 112 - HD3 PRO 75 far 2 98 3 - 5.8-15.3 HG2 PRO 109 - HD3 PRO 75 far 2 89 3 - 5.7-21.9 HG3 PRO 40 - HD3 PRO 75 far 2 78 3 - 4.2-17.3 QB GLU 114 - HD3 PRO 75 far 2 71 3 - 5.7-17.1 HG2 PRO 109 - HD3 PRO 375 far 0 89 0 - 6.1-76.0 QB GLN 105 - HD3 PRO 75 far 0 99 0 - 8.3-23.4 QB PRO 75 - HD3 PRO 375 far 0 100 0 - 8.4-65.5 HB3 PRO 38 - HD3 PRO 75 far 0 98 0 - 9.3-20.9 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 13 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 56 99 58 99 1.9-10.7 2.5/2688=57, ~2687=37, 2.5/2678=34, 2583=32...(23) QB GLU 76 - HD3 PRO 75 far 7 100 8 - 4.3-7.2 QB GLN 82 - HD3 PRO 75 far 5 96 5 - 4.7-10.7 HB2 GLU 81 - HD3 PRO 75 far 3 65 5 - 4.3-15.3 HB2 PRO 109 - HD3 PRO 375 far 2 100 3 - 5.2-78.3 HB2 PRO 109 - HD3 PRO 75 far 0 100 0 - 6.1-22.0 HG LEU 93 - HD3 PRO 75 far 0 97 0 - 6.3-19.4 HB2 GLU 81 - HD3 PRO 375 far 0 65 0 - 7.0-87.8 QB GLU 76 - HD3 PRO 375 far 0 100 0 - 9.0-66.9 QG PRO 75 - HD3 PRO 375 far 0 100 0 - 9.6-65.4 HG LEU 93 - HD3 PRO 375 far 0 97 0 - 9.9-82.8 QB GLN 82 - HD3 PRO 375 far 0 96 0 - 10.0-68.4 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 3 assignments used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HA ARG 70 - HA PRO 109 far 4 89 5 - 4.8-20.7 HD3 PRO 109 - HA PRO 409 far 3 100 3 - 5.5-91.2 Violated in 0 structures by 0.00 A. Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 2 out of 18 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 ARG 108 + HA PRO 109 OK 80 92 95 91 4.1-6.2 6.0=45, 3668/3.6=29, 7.3/3693=26, 3669/3.6=23...(10) QD LYS 80 - HA PRO 109 far 12 99 13 - 2.5-17.3 QB LEU 84 - HA PRO 109 far 7 99 8 - 2.7-14.0 HG LEU 89 - HA PRO 109 far 7 89 8 - 5.0-12.4 HG2 ARG 70 - HA PRO 109 far 5 100 5 - 4.5-22.2 HG2 ARG 78 - HA PRO 109 far 4 83 5 - 5.3-21.7 QE MET 83 - HA PRO 109 far 4 71 5 - 5.8-17.2 HB2 LEU 86 - HA PRO 109 far 2 90 3 - 5.4-17.2 HB2 LEU 86 - HA PRO 409 far 2 90 3 - 6.0-78.7 HG LEU 89 - HA PRO 409 far 2 89 3 - 4.7-84.0 HG3 PRO 109 - HA PRO 409 far 0 100 0 - 6.2-90.4 HB2 ARG 108 - HA PRO 409 far 0 92 0 - 6.8-92.2 HG2 ARG 78 - HA PRO 409 far 0 83 0 - 7.7-76.3 HB2 LEU 62 - HA PRO 109 far 0 100 0 - 8.7-13.9 QB LEU 84 - HA PRO 409 far 0 99 0 - 9.3-62.4 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 8 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 LYS 80 - HA PRO 109 far 9 95 10 - 3.5-17.9 HB3 PRO 112 - HA PRO 109 far 2 78 3 - 5.0-10.7 QB ARG 66 - HA PRO 109 far 2 71 3 - 4.9-14.3 HG LEU 96 - HA PRO 109 far 0 96 0 - 6.1-15.6 QB ALA 61 - HA PRO 109 far 0 99 0 - 7.2-15.0 HB3 PRO 112 - HA PRO 409 far 0 78 0 - 7.8-88.7 HB3 PRO 109 - HA PRO 409 far 0 100 0 - 8.0-89.9 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 3 out of 18 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 97 99 100 99 4.5-4.9 5.3=47, 3837/3745=41, 3.6/3803=40, 567/3804=30...(19) HA LEU 62 + HA PRO 112 OK 49 71 75 93 3.1-12.6 3.9/3746=47, 3.9/3745=45, 4.3/3742=26, 3.0/1873=21...(13) HA ARG 66 - HA PRO 112 far 7 99 8 - 5.1-14.3 HA2 GLY 110 - HA PRO 412 far 2 95 3 - 3.8-89.6 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 5.7-8.2 HA GLU 81 - HA PRO 112 far 0 65 0 - 5.9-15.6 HA VAL 104 - HA PRO 112 far 0 98 0 - 5.9-12.7 HA LEU 62 - HA PRO 412 far 0 71 0 - 6.2-88.6 HD3 PRO 112 - HA PRO 412 far 0 100 0 - 6.5-88.9 HA LYS 80 - HA PRO 112 far 0 90 0 - 6.6-15.6 HD2 PRO 97 - HA PRO 112 far 0 96 0 - 7.1-13.7 HD3 PRO 58 - HA PRO 112 far 0 98 0 - 7.2-13.8 HA GLU 113 - HA PRO 412 far 0 99 0 - 7.3-89.7 HA ARG 66 - HA PRO 412 far 0 99 0 - 8.9-84.5 HA GLU 54 - HA PRO 112 far 0 71 0 - 9.1-18.6 HD3 PRO 58 - HA PRO 412 far 0 98 0 - 9.2-84.8 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HD2 PRO 112 - HA PRO 412 far 3 100 3 - 5.5-89.9 HA GLN 64 - HA PRO 112 far 0 95 0 - 7.7-18.0 HA ARG 74 - HA PRO 112 far 0 100 0 - 9.2-17.4 HA ALA 102 - HA PRO 112 far 0 100 0 - 9.9-16.3 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 14 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 10 78 13 - 4.3-9.3 QB ALA 61 - HA PRO 112 far 0 92 0 - 5.6-13.2 HG LEU 118 - HA PRO 112 far 0 68 0 - 5.6-9.1 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.0-6.6 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 6.2-10.1 HG LEU 118 - HA PRO 412 far 0 68 0 - 6.4-83.2 HB3 PRO 109 - HA PRO 412 far 0 78 0 - 7.3-88.5 HB3 GLU 113 - HA PRO 412 far 0 97 0 - 7.7-89.9 QB ALA 61 - HA PRO 412 far 0 92 0 - 7.9-58.9 HB2 LEU 93 - HA PRO 412 far 0 78 0 - 8.4-88.6 HB3 PRO 112 - HA PRO 412 far 0 100 0 - 8.4-88.4 HG LEU 122 - HA PRO 112 far 0 68 0 - 9.0-18.2 HB3 ARG 103 - HA PRO 112 far 0 99 0 - 9.2-17.1 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 10 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG LEU 86 - HA PRO 112 far 2 90 3 - 5.0-14.4 HG LEU 84 - HA PRO 112 far 0 100 0 - 5.8-10.9 HG LEU 86 - HA PRO 412 far 0 90 0 - 6.6-80.9 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 6.9-11.0 HG LEU 87 - HA PRO 112 far 0 95 0 - 7.2-13.1 HG3 PRO 112 - HA PRO 412 far 0 100 0 - 7.3-87.8 HB ILE 100 - HA PRO 112 far 0 99 0 - 8.0-14.5 HG LEU 87 - HA PRO 412 far 0 95 0 - 8.4-82.5 HB2 LEU 122 - HA PRO 112 far 0 68 0 - 9.8-17.1 Violated in 17 structures by 0.01 A. Peak 1040 from c13no.peaks (1.91, 1.91, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 112 + HB3 PRO 112 OK 100 100 - 100 Peak 1041 from c13no.peaks (2.10, 1.91, 32.80 ppm; 3.21 A): 1 out of 19 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 4 71 5 - 2.2-10.1 QB GLN 59 - HB3 PRO 112 far 2 96 3 - 4.6-11.8 HB3 PRO 58 - HB3 PRO 112 far 2 76 3 - 4.6-13.7 QB PRO 75 - HB3 PRO 112 far 0 98 0 - 5.3-15.4 QB GLU 114 - HB3 PRO 412 far 0 90 0 - 5.3-62.7 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 5.5-12.1 QB GLN 105 - HB3 PRO 112 far 0 100 0 - 5.9-14.3 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.7-8.6 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 6.9-17.8 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 7.2-84.4 HB2 GLU 60 - HB3 PRO 112 far 0 63 0 - 7.6-17.9 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 7.9-64.1 HG3 PRO 97 - HB3 PRO 112 far 0 100 0 - 8.3-15.1 QB GLU 85 - HB3 PRO 412 far 0 71 0 - 8.8-69.9 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 9.5-13.0 HB2 LEU 118 - HB3 PRO 412 far 0 76 0 - 9.5-78.6 HG2 PRO 109 - HB3 PRO 412 far 0 99 0 - 9.7-84.9 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 9.9-90.7 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 3 out of 15 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 SER 111 + HB3 PRO 112 OK 49 93 53 100 4.8-6.8 3733/3.0=54, ~3734=37, ~3762=34, 1052/2.3=30...(23) HA PHE 92 + HB3 PRO 112 OK 37 95 45 87 3.6-9.2 3.0/1166=52, 3228/3751=30, 3230/3795=25, 3.7/144=24...(9) HA GLN 59 - HB3 PRO 112 far 6 73 8 - 3.3-12.2 HB3 SER 111 - HB3 PRO 412 far 2 93 3 - 4.3-88.8 HD2 PRO 75 - HB3 PRO 112 far 0 83 0 - 5.8-17.8 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 6.4-14.9 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 6.6-85.6 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 6.9-11.2 HA GLN 105 - HB3 PRO 112 far 0 99 0 - 7.0-13.4 HB3 SER 79 - HB3 PRO 412 far 0 89 0 - 7.4-89.7 HB3 SER 79 - HB3 PRO 112 far 0 89 0 - 8.0-17.5 HA GLN 82 - HB3 PRO 412 far 0 65 0 - 8.3-88.7 HA PRO 112 - HB3 PRO 412 far 0 100 0 - 8.4-88.4 QA GLY 106 - HB3 PRO 112 far 0 63 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 2 out of 17 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 SER 111 + HG2 PRO 112 OK 82 93 88 100 3.3-6.1 3733/2.3=67, ~3734=48, 3.0/3767=47, ~3762=43...(20) HA GLN 82 - HG2 PRO 112 far 7 65 10 - 4.2-13.9 HA PHE 92 - HG2 PRO 112 far 2 95 3 - 5.3-10.0 HD2 PRO 75 - HG2 PRO 112 far 2 83 3 - 3.4-15.6 HA GLN 59 - HG2 PRO 112 far 2 73 3 - 5.4-14.3 HB3 SER 79 - HG2 PRO 412 far 0 89 0 - 6.0-90.1 HB3 SER 111 - HG2 PRO 412 far 0 93 0 - 6.5-89.7 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 6.7-12.3 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 6.7-86.4 HA GLN 105 - HG2 PRO 112 far 0 99 0 - 6.7-14.4 HA GLN 82 - HG2 PRO 412 far 0 65 0 - 6.8-89.0 HB3 SER 79 - HG2 PRO 112 far 0 89 0 - 7.8-15.5 HA GLN 71 - HG2 PRO 112 far 0 100 0 - 7.9-17.8 HA PRO 112 - HG2 PRO 412 far 0 100 0 - 8.1-89.2 QA GLY 106 - HG2 PRO 112 far 0 63 0 - 8.9-15.5 HA GLN 91 - HG2 PRO 412 far 0 97 0 - 9.5-86.2 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 HB3 CYS 69 - HG3 PRO 112 poor 13 63 20 - 4.1-10.7 HB3 CYS 69 - HG3 PRO 412 far 0 63 0 - 9.2-86.3 Violated in 0 structures by 0.00 A. Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 3.83 A): 2 out of 17 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=98, 3743/3777=42, 3746/3747=38, 3745/3748=33...(13) HB3 SER 111 + HG3 PRO 112 OK 77 93 83 100 3.4-6.3 3733/2.3=59, ~3734=42, 3.0/3766=39, ~3762=37...(18) HA PHE 92 - HG3 PRO 112 poor 19 95 20 - 4.2-9.6 HA GLN 82 - HG3 PRO 112 far 3 65 5 - 4.5-13.4 HB3 SER 79 - HG3 PRO 412 far 2 89 3 - 4.9-91.0 HD2 PRO 75 - HG3 PRO 112 far 2 83 3 - 3.6-15.7 HA GLN 82 - HG3 PRO 412 far 0 65 0 - 5.3-89.9 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 5.5-84.9 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 5.7-13.7 HB3 SER 111 - HG3 PRO 412 far 0 93 0 - 6.5-88.2 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 6.6-10.7 HA GLN 105 - HG3 PRO 112 far 0 99 0 - 6.9-13.9 HA PRO 112 - HG3 PRO 412 far 0 100 0 - 7.3-87.8 HB3 SER 79 - HG3 PRO 112 far 0 89 0 - 7.9-16.5 HA GLN 91 - HG3 PRO 412 far 0 97 0 - 8.2-87.1 HA GLN 71 - HG3 PRO 112 far 0 100 0 - 9.0-17.6 QA GLY 106 - HG3 PRO 112 far 0 63 0 - 9.5-15.5 Violated in 6 structures by 0.03 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 6 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 103 - HA PRO 126 far 2 93 3 - 3.5-16.5 QB ARG 123 - HA PRO 126 far 0 99 0 - 5.3-10.3 HB2 ARG 103 - HA PRO 426 far 0 93 0 - 6.4-80.1 HB VAL 104 - HA PRO 426 far 0 90 0 - 8.3-76.4 HB VAL 104 - HA PRO 126 far 0 90 0 - 8.4-19.7 Violated in 0 structures by 0.00 A. Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 125 + HA PRO 126 OK 46 98 88 54 4.7-6.2 6.0=29, ~1451=15, 2.5/580=11, ~1453=9 QB GLU 99 - HA PRO 126 far 4 78 5 - 4.7-19.3 QB GLU 99 - HA PRO 426 far 2 78 3 - 4.7-63.7 QB GLN 105 - HA PRO 126 far 0 65 0 - 7.9-21.0 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 14 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 poor 9 90 28 37 3.1-5.8 3933/3689=12, 3616/3.0=12, 3935/3689=6, ~529=6...(8) QB GLN 107 - HB2 PRO 409 far 2 90 3 - 3.8-69.8 HG3 GLU 76 - HB2 PRO 409 far 1 59 3 - 2.1-76.2 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.3-7.2 HG3 GLU 76 - HB2 PRO 109 far 0 59 0 - 4.3-25.7 QG GLU 99 - HB3 PRO 426 far 0 68 0 - 5.6-60.6 HB VAL 88 - HB2 PRO 109 far 0 93 0 - 6.1-14.4 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 7.1-21.0 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 7.2-21.0 HG2 PRO 97 - HB3 PRO 426 far 0 63 0 - 7.7-76.1 HG2 PRO 97 - HB2 PRO 109 far 0 59 0 - 8.2-18.1 HB2 LEU 87 - HB2 PRO 109 far 0 88 0 - 8.5-18.3 HB VAL 88 - HB2 PRO 409 far 0 93 0 - 9.2-84.3 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): 2 out of 7 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 OK 24 90 60 44 3.3-6.2 ~3152=16, 4077/2.2=14, ~3704=10, 7.7=7 HD3 PRO 58 - QG PRO 126 far 0 99 0 - 7.5-17.9 HA2 GLY 110 - QG PRO 426 far 0 100 0 - 8.0-50.6 HA GLU 54 - QG PRO 126 far 0 98 0 - 8.3-20.1 HA VAL 104 - QG PRO 126 far 0 71 0 - 9.2-18.3 HD3 PRO 98 - QG PRO 126 far 0 95 0 - 9.8-23.6 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 18 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 4 87 5 - 2.7-9.6 HG3 GLU 76 - HB2 PRO 112 far 2 71 3 - 3.7-18.4 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 4.6-14.0 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 5.3-9.4 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 5.4-10.5 HG3 GLU 114 - HB2 PRO 412 far 0 86 0 - 5.5-85.9 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 6.2-17.2 HG3 GLU 67 - HB2 PRO 112 far 0 78 0 - 6.3-19.3 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 6.5-13.1 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 7.0-15.1 HB2 LEU 89 - HB2 PRO 412 far 0 87 0 - 7.3-91.8 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 7.4-83.4 QG GLU 54 - HB2 PRO 112 far 0 86 0 - 7.7-18.3 HG2 PRO 97 - HB2 PRO 112 far 0 71 0 - 9.0-15.5 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 9.2-90.0 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 9.3-91.6 HG3 GLU 67 - HB3 PRO 38 far 0 95 0 - 9.4-22.5 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA CYS 49 - HB3 PRO 38 far 2 99 3 - 4.2-20.7 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 5.7-11.2 HA LEU 87 - HB2 PRO 412 far 0 53 0 - 7.8-84.3 HA LEU 87 - HB3 PRO 38 far 0 68 0 - 8.4-23.1 HA ALA 95 - HB2 PRO 112 far 0 57 0 - 8.6-14.7 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 4.1-4.1 3.6=100 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 6.3-7.0 HA GLU 54 - HA PRO 98 far 0 100 0 - 9.5-14.5 QA GLY 128 - HA PRO 98 far 0 100 0 - 9.8-23.1 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 3.28 A): 1 out of 6 assignments used, quality = 0.79: * HG3 PRO 98 + HA PRO 98 OK 79 100 100 79 3.9-3.9 3.8=62, 1563/3438=23, 3403/4.5=12, 3401/5.0=11 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.6-6.9 QB GLN 105 - HA PRO 98 far 0 99 0 - 5.6-9.8 HG2 PRO 109 - HA PRO 98 far 0 100 0 - 8.7-19.7 QB GLN 59 - HA PRO 98 far 0 99 0 - 9.9-17.5 HB3 PRO 58 - HA PRO 98 far 0 65 0 - 10.0-14.7 Violated in 20 structures by 0.57 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 9 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 93 - HA PRO 98 far 0 99 0 - 6.3-11.8 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.5-9.8 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.4-9.4 QB ARG 123 - HA PRO 98 far 0 92 0 - 7.6-13.0 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.1-14.0 HB2 PRO 109 - HA PRO 98 far 0 100 0 - 8.4-19.4 HB3 PRO 126 - HA PRO 398 far 0 99 0 - 9.3-75.0 QB GLU 54 - HA PRO 398 far 0 60 0 - 9.4-69.1 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 Violated in 20 structures by 0.12 A. Peak 1097 from c13no.peaks (5.02, 5.02, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + HA SER 111 OK 100 100 - 100 Peak 1098 from c13no.peaks (4.31, 4.31, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 111 + HB2 SER 111 OK 100 100 - 100 Peak 1099 from c13no.peaks (3.99, 3.99, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 111 + HB3 SER 111 OK 100 100 - 100 Peak 1102 from c13no.peaks (4.00, 4.00, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 79 + HB3 SER 79 OK 100 100 - 100 Peak 1103 from c13no.peaks (4.45, 4.45, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 79 + HB2 SER 79 OK 100 100 - 100 Peak 1106 from c13no.peaks (3.24, 3.24, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HD3 PRO 97 OK 100 100 - 100 Peak 1108 from c13no.peaks (3.82, 3.24, 50.60 ppm; 3.37 A): 1 out of 10 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD3 PRO 97 far 5 95 5 - 4.2-16.8 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 5.0-13.1 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.5-5.9 HD3 PRO 58 - HD3 PRO 397 far 0 100 0 - 5.9-89.9 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 6.3-91.4 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 7.1-9.4 HD3 PRO 112 - HD3 PRO 97 far 0 96 0 - 7.3-15.5 HA2 GLY 110 - HD3 PRO 97 far 0 100 0 - 7.6-18.4 HA GLU 113 - HD3 PRO 97 far 0 83 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 7.9-9.2 QD ARG 124 - HD2 PRO 97 far 0 92 0 - 9.8-20.8 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 7 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 2.1-2.3 2.5=100 HA GLU 54 - HA PRO 97 poor 19 95 20 - 5.6-17.7 HA GLU 54 - HA PRO 397 far 0 95 0 - 7.2-91.9 HD3 PRO 58 - HA PRO 97 far 0 100 0 - 7.6-14.9 QA GLY 128 - HA PRO 97 far 0 83 0 - 8.0-23.9 HD3 PRO 58 - HA PRO 397 far 0 100 0 - 9.2-90.4 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 QD ARG 103 - HA PRO 97 far 0 99 0 - 8.3-10.3 QD ARG 124 - HA PRO 97 far 0 92 0 - 9.8-20.6 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 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): 5 out of 6 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QB GLU 99 + HA PRO 97 OK 96 97 100 99 5.4-6.2 3.2/1190=76, ~3444=47, ~3445=45, 7.5=39...(10) HB2 GLN 101 + HA PRO 97 OK 74 78 98 96 3.9-6.8 3.0/3518=86, 3506/6.4=35, 3507/6.4=31, 1184/5.7=26...(6) HG3 GLN 101 + HA PRO 97 OK 69 87 80 100 3.6-7.1 1.8/3518=98, 4092/6.4=40, 4094/4.5=33, 4101/5.7=31...(10) QB GLU 54 + HA PRO 97 OK 23 89 65 41 4.1-17.1 2.1/1119=23, 102/3.6=14, ~3390=6, ~2189=4 QB GLU 54 - HA PRO 397 far 2 89 3 - 6.1-70.1 Violated in 0 structures by 0.00 A. Peak 1118 from c13no.peaks (2.10, 4.76, 61.93 ppm; 5.50 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.3-4.4 4.6=100 HB3 PRO 58 - HA PRO 97 far 0 71 0 - 7.2-16.4 QB GLN 105 - HA PRO 97 far 0 100 0 - 7.5-12.1 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 7 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 QG GLU 54 + HA PRO 97 OK 42 83 85 59 4.0-15.3 3380/3.6=22, 3344/4.8=18, 2188/3.6=18, 3876/6.1=7...(7) HB VAL 119 - HA PRO 97 far 7 93 8 - 5.9-15.6 QG GLU 54 - HA PRO 397 far 2 83 3 - 4.8-71.3 QG GLU 125 - HA PRO 97 far 0 83 0 - 8.1-20.6 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 8.4-14.4 HB VAL 119 - HA PRO 397 far 0 93 0 - 9.2-88.4 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 3 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 7.0-20.0 HD3 ARG 78 - HA ASP 37 far 0 83 0 - 9.3-27.8 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.99: * HD3 ARG 44 + HA ARG 44 OK 98 100 100 98 2.4-4.8 5.2=65, 706/3.0=53, ~705=38, ~709=32...(13) HB2 CYS 69 + HA ARG 44 OK 28 99 63 45 3.2-9.3 312/1843=10, 6.0/1152=10, 1813/3.0=8, 6.8/2497=7...(10) HB3 PHE 50 - HA ARG 44 far 0 99 0 - 6.8-10.6 HG2 MET 83 - HA ARG 44 far 0 95 0 - 7.4-16.2 Violated in 3 structures by 0.01 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-5.5 5.2=100 QD ARG 74 - HA ARG 44 far 2 96 3 - 5.6-13.8 HD3 ARG 70 - HA ARG 44 far 2 85 3 - 4.5-13.9 HD3 PRO 75 - HA ARG 44 far 0 100 0 - 8.5-14.7 Violated in 2 structures by 0.02 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 73 - HA ARG 44 poor 19 93 48 44 4.2-8.3 1821/4.0=10, 1801/5.2=10, 8.4/1842=9, 195/1843=8...(8) ?HB3 LEU 73 - HA ARG 44 far 2 41 5 - 5.2-11.5 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 68 + HA ARG 44 OK 43 95 75 61 2.7-8.0 3.1/2497=16, 800/5.4=15, 3.1/2507=11, 2524/1843=10...(10) ?HB3 LEU 73 - HA ARG 44 far 3 63 5 - 5.2-11.5 HG3 ARG 70 - HA ARG 44 far 2 68 3 - 4.7-12.9 QG ARG 108 - HA ARG 344 far 0 68 0 - 7.4-59.1 HB3 LYS 80 - HA ARG 44 far 0 100 0 - 8.1-17.0 QB ALA 117 - HA ARG 344 far 0 83 0 - 9.3-41.6 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 2.3-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.1-4.1 4.0=100 QD2 LEU 65 - HA ARG 44 poor 20 99 20 - 5.1-10.7 ?HB3 LEU 73 - HA ARG 44 far 6 84 8 - 5.2-11.5 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 4 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.1-2.5 3.3=100 HA GLN 71 - QG ARG 46 far 0 100 0 - 7.6-12.9 HA GLN 91 - QG ARG 46 far 0 97 0 - 9.1-23.3 HA GLN 91 - QG ARG 346 far 0 97 0 - 9.6-65.8 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.39 A): 2 out of 14 assignments used, quality = 0.93: * HA ARG 46 + QD ARG 46 OK 87 100 100 87 2.1-4.1 53=51, 2.9/1962=35, ~664=27, ~1961=24...(8) HA ILE 100 + QD ARG 103 OK 44 53 98 86 1.8-4.3 3548/2.5=26, 3.2/1614=19, 3.0/1963=19, 3461=17...(18) QA GLY 106 - QD ARG 103 far 3 55 5 - 4.1-8.3 QA GLY 127 - QD ARG 103 far 2 90 3 - 4.1-14.6 QA GLY 127 - QD ARG 403 far 2 90 3 - 4.7-43.6 QA GLY 121 - QD ARG 403 far 0 97 0 - 5.1-47.5 HA GLN 71 - QD ARG 46 far 0 100 0 - 6.0-11.6 QA GLY 121 - QD ARG 103 far 0 97 0 - 6.1-12.7 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.8-9.1 QA GLY 106 - QD ARG 403 far 0 55 0 - 7.6-48.5 HA GLN 91 - QD ARG 46 far 0 97 0 - 8.5-23.6 HB3 SER 111 - QD ARG 103 far 0 90 0 - 8.7-16.0 HA GLN 105 - QD ARG 403 far 0 95 0 - 9.1-64.7 HA PRO 112 - QD ARG 103 far 0 97 0 - 9.5-15.5 Violated in 1 structures by 0.02 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: * QD ARG 48 + HA ARG 48 OK 99 100 100 99 2.1-4.2 1185=91, 744/3.0=50, 2.5/1350=35, ~747=34...(8) Violated in 4 structures by 0.05 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 8 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 87 - HA ARG 48 far 0 68 0 - 6.0-14.6 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 6.7-9.1 HB3 GLU 41 - HA ARG 48 far 0 95 0 - 7.0-14.1 HB2 LEU 86 - HA ARG 48 far 0 87 0 - 7.1-14.6 HG LEU 86 - HA ARG 48 far 0 76 0 - 7.2-12.5 QB LEU 84 - HA ARG 48 far 0 65 0 - 7.9-15.2 QB LEU 84 - HA ARG 348 far 0 65 0 - 8.7-65.2 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 7 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-3.4 3.4=100 QB ALA 95 - HA ARG 48 far 12 99 13 - 4.5-17.8 QB ALA 95 - HA ARG 348 far 5 99 5 - 4.5-51.4 QB ALA 43 - HA ARG 48 far 2 98 3 - 4.2-9.2 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.2-8.2 HG LEU 45 - HA ARG 48 far 0 100 0 - 6.8-9.6 QG ARG 66 - HA ARG 48 far 0 65 0 - 8.7-13.0 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 3 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-3.4 3.4=100 HD2 PRO 40 - QG ARG 48 far 2 97 3 - 6.0-15.8 HD3 PRO 112 - QG ARG 48 far 0 63 0 - 8.7-14.7 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 3 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.5 2.5=100 HD2 PRO 40 - QB ARG 48 far 2 97 3 - 4.5-15.2 HD3 PRO 112 - QB ARG 48 far 0 63 0 - 10.0-16.5 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 2.1-4.2 1173=100, 3.0/744=53, 1350/2.5=38, ~747=36...(8) HD3 PRO 112 - QD ARG 48 far 0 63 0 - 7.2-15.2 HD2 PRO 40 - QD ARG 48 far 0 97 0 - 7.3-15.2 Violated in 2 structures by 0.03 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 70 + HA ARG 70 OK 100 100 100 100 2.2-4.6 3.0/1193=59, 3.0/213=51, 1.8/214=50, 2567/2996=42...(16) HD3 PRO 75 + HA ARG 70 OK 58 93 63 99 1.7-9.4 2688=73, 1.8/2687=64, 2704/314=40, 8315/2996=35...(14) HD2 ARG 44 - HA ARG 70 far 6 85 8 - 4.0-13.5 HD3 ARG 108 - HA ARG 70 far 0 85 0 - 5.6-22.2 Violated in 3 structures by 0.01 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 2 assignments used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.1-3.8 3.9=88, 2.5/2581=88, 213/1.8=64, 2996/2574=53...(15) HD3 PRO 109 - HG2 ARG 70 far 0 63 0 - 6.8-24.8 Violated in 2 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 2 out of 15 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-3.8 1193=96, 2581/2.5=87, 1.8/213=63, 2574/2996=53...(15) QB LEU 84 + HA ARG 70 OK 51 97 58 92 1.8-12.6 2.3/2996=74, 8249/3.0=30, ~2573=24, ~8321=20...(9) QE MET 83 - HA ARG 70 poor 15 60 48 53 2.6-9.0 1636/2996=29, 8128/319=16, 996/314=13, 1897/1904=5...(6) QD LYS 80 - HA ARG 70 far 5 100 5 - 4.5-13.3 QB LEU 84 - HA ARG 370 far 5 97 5 - 4.4-65.2 QE MET 83 - HA ARG 370 far 2 60 3 - 4.4-56.9 QD LYS 80 - HA ARG 370 far 0 100 0 - 5.9-72.5 HB2 ARG 108 - HA ARG 70 far 0 85 0 - 6.3-24.1 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 6.5-11.9 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 6.6-14.1 HB2 LEU 45 - HA ARG 70 far 0 97 0 - 7.5-15.6 HG LEU 89 - HA ARG 70 far 0 95 0 - 7.6-17.9 HG3 PRO 109 - HA ARG 70 far 0 100 0 - 8.3-23.2 HB2 LEU 86 - HA ARG 370 far 0 83 0 - 9.2-89.7 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 9 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 QG ARG 108 - HA ARG 78 far 15 100 15 - 1.6-21.0 ?HB3 LEU 73 - HA ARG 78 far 4 59 8 - 3.1-12.1 QB ALA 63 - HA ARG 378 far 0 81 0 - 7.2-53.3 HG3 ARG 70 - HA ARG 78 far 0 100 0 - 7.3-13.7 HB3 ARG 78 - HA ARG 378 far 0 100 0 - 8.0-87.6 QG ARG 108 - HA ARG 378 far 0 100 0 - 8.1-62.7 HG3 ARG 70 - HA ARG 378 far 0 100 0 - 8.8-88.7 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 6 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-4.2 3.8=100 HB3 LYS 80 - HA ARG 378 far 6 85 8 - 3.0-92.6 ?HB3 LEU 73 - HA ARG 78 far 5 66 8 - 3.1-12.1 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 7.2-10.0 HG3 ARG 78 - HA ARG 378 far 0 100 0 - 9.6-86.2 Violated in 2 structures by 0.01 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 1.9-4.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.2-2.4 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.7-5.6 HA ARG 108 - QB ARG 123 far 0 97 0 - 7.6-19.1 HA GLN 107 - QB ARG 123 far 0 100 0 - 8.8-17.3 HB2 SER 111 - QB ARG 123 far 0 89 0 - 9.0-19.0 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 3 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 QD ARG 123 - HG3 ARG 103 far 2 98 3 - 4.2-11.7 QD ARG 123 - HG3 ARG 403 far 2 98 3 - 4.5-70.3 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 4 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 4.7-11.4 QD ARG 123 - HG2 ARG 403 far 0 97 0 - 5.4-69.0 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 6.3-9.9 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 7 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 5.0-13.8 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 7.1-12.3 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.6-14.6 HB2 ARG 103 - HA ARG 423 far 0 78 0 - 8.5-86.9 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 9.1-14.5 HB3 PRO 98 - HA ARG 123 far 0 92 0 - 9.3-17.4 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.37 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.5-3.8 4034=91, 1.8/1232=72, 2.5/1235=48, 4044/3.0=43...(13) HB3 ARG 124 - HA ARG 123 poor 18 76 38 64 4.0-5.9 1338/3.6=34, 6.5=14, 1336/6.9=12, 7.8/1232=9...(7) HB ILE 100 - HA ARG 123 poor 17 99 28 62 3.4-16.5 3.2/3484=29, 4023/1235=12, ~4039=12, 2.1/4021=8...(11) HB2 LEU 122 - HA ARG 123 far 5 68 8 - 4.0-5.7 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 6.1-12.8 HG2 ARG 103 - HA ARG 423 far 0 97 0 - 8.3-87.6 HB ILE 100 - HA ARG 423 far 0 99 0 - 9.1-87.7 Violated in 8 structures by 0.10 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.4-3.2 4033=80, 1.8/4034=66, 2.5/1235=46, 4043/3.0=41...(14) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 4.9-13.0 HG3 ARG 103 - HA ARG 423 far 0 98 0 - 6.6-88.6 HB2 ARG 108 - HA ARG 123 far 0 97 0 - 9.5-21.2 Violated in 0 structures by 0.00 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-4.3 1232/2.5=77, 4034/2.5=74, 4.4=73, 3.0/612=47...(17) HA LEU 122 - QD ARG 123 far 5 90 5 - 5.4-6.9 HA ARG 108 - QD ARG 123 far 0 97 0 - 7.3-18.3 HB2 SER 111 - QD ARG 123 far 0 89 0 - 7.4-17.8 HA ALA 61 - QD ARG 123 far 0 97 0 - 8.7-15.7 HA GLN 107 - QD ARG 123 far 0 100 0 - 9.8-16.0 Violated in 16 structures by 0.16 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 2 76 3 - 4.5-7.4 HB ILE 100 - HA ARG 124 far 0 90 0 - 6.5-18.4 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.4-4.2 574=94, 573/2.1=92, 3.0/4051=88, 3.0/4052=86...(8) Violated in 0 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 2.4-4.3 4.2=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.0-3.8 3.8=100 HD2 ARG 44 - HA ARG 74 far 0 96 0 - 7.3-14.0 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 5 assignments used, quality = 0.93: * QG ARG 74 + HA ARG 74 OK 93 100 100 93 2.0-3.3 3.4=80, 2.1/2653=40, ~1270=22, 2656/3.8=11...(7) ?HB3 LEU 73 - HA ARG 74 lone 2 50 45 8 3.8-6.1 997/3.0=8 QG ARG 66 - HA ARG 74 far 0 100 0 - 5.0-15.3 QB ALA 43 - HA ARG 74 far 0 76 0 - 7.0-11.1 HG LEU 45 - HA ARG 74 far 0 60 0 - 7.2-19.3 Violated in 2 structures by 0.01 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 11 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-3.4 3.2=100 QE MET 83 - QD ARG 74 far 11 73 15 - 3.2-10.6 HG2 ARG 78 - QD ARG 74 far 2 60 3 - 3.4-11.9 HG LEU 86 - QD ARG 74 far 0 99 0 - 4.9-12.8 HG LEU 84 - QD ARG 74 far 0 81 0 - 5.9-15.9 QE MET 83 - QD ARG 374 far 0 73 0 - 6.2-39.0 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 6.3-19.3 QB ARG 48 - QD ARG 74 far 0 92 0 - 6.5-16.8 HG LEU 87 - QD ARG 74 far 0 97 0 - 7.3-14.4 HG LEU 84 - QD ARG 374 far 0 81 0 - 8.3-62.3 HG3 PRO 112 - QD ARG 74 far 0 73 0 - 8.5-17.7 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 8 assignments used, quality = 0.97: * HB2 ARG 74 + QD ARG 74 OK 97 100 100 97 1.9-3.3 3.2=91, 3.0/2653=33, ~1265=22, 3.9/994=16...(9) HB3 GLU 81 - QD ARG 74 far 2 87 3 - 4.5-16.5 HB3 GLU 113 - QD ARG 74 far 0 100 0 - 5.7-19.7 HB2 LEU 93 - QD ARG 74 far 0 98 0 - 6.2-20.4 HB3 GLN 101 - QD ARG 74 far 0 60 0 - 7.7-27.2 QB ARG 46 - QD ARG 74 far 0 100 0 - 9.1-14.6 HB2 LEU 93 - QD ARG 374 far 0 98 0 - 9.2-58.4 HB3 ARG 103 - QD ARG 74 far 0 100 0 - 9.9-30.1 Violated in 3 structures by 0.03 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 9 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 1.9-4.6 3636=91, 1.8/3635=83, 3641/3.0=67, ~3644=44...(8) HD3 ARG 108 - HA GLN 107 far 5 61 8 - 3.1-8.3 HD3 ARG 108 - HA ARG 408 far 3 100 3 - 4.3-93.3 HD3 ARG 70 - HA ARG 108 far 0 85 0 - 7.0-24.8 HD3 ARG 108 - HA GLN 407 far 0 61 0 - 8.8-88.3 HA CYS 69 - HA ALA 61 far 0 38 0 - 8.9-14.9 HD3 ARG 108 - HA ALA 61 far 0 75 0 - 8.9-24.0 HD3 ARG 70 - HA GLN 107 far 0 45 0 - 9.3-26.7 HA CYS 69 - HA ARG 108 far 0 60 0 - 9.4-23.8 Violated in 8 structures by 0.14 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 10 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 1.8-4.4 3635=100, 1.8/1273=88, 3644/3.0=80, 3642/3.0=77...(9) HD2 ARG 108 - HA GLN 107 far 5 61 8 - 4.7-7.9 HD2 ARG 108 - HA ARG 408 far 3 100 3 - 4.8-92.5 QD ARG 103 - HA GLN 107 far 2 33 5 - 4.3-11.4 HB2 PHE 50 - HA ALA 61 far 0 67 0 - 6.1-9.2 QD ARG 103 - HA ARG 108 far 0 65 0 - 7.9-13.6 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 8.1-13.3 QD ARG 103 - HA GLN 407 far 0 33 0 - 8.3-67.9 QD ARG 103 - HA ARG 408 far 0 65 0 - 8.9-64.7 HD2 ARG 108 - HA GLN 407 far 0 61 0 - 9.0-87.5 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 2 out of 19 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 108 + HA GLN 107 OK 42 61 90 77 4.2-5.8 3647=32, 1.8/3648=29, ~468=14, 3642/8.2=11...(11) HG LEU 89 - HA ARG 108 poor 20 78 25 - 2.7-13.5 HB3 ARG 108 - HA ARG 408 far 5 100 5 - 4.6-93.2 HG LEU 89 - HA GLN 107 far 3 41 8 - 3.4-17.4 HB2 ARG 78 - HA ARG 108 far 2 99 3 - 5.1-23.7 HG LEU 89 - HA ARG 408 far 0 78 0 - 6.2-86.4 HB3 LEU 87 - HA ARG 108 far 0 83 0 - 6.4-21.4 QB GLN 91 - HA ALA 61 far 0 46 0 - 6.6-13.9 HG LEU 89 - HA GLN 407 far 0 41 0 - 6.8-81.4 QB GLN 91 - HA ARG 108 far 0 71 0 - 7.5-16.7 HB3 ARG 108 - HA GLN 407 far 0 61 0 - 7.6-90.9 HG LEU 89 - HA ALA 61 far 0 51 0 - 7.7-17.2 QB GLN 91 - HA ALA 361 far 0 46 0 - 7.9-65.5 QB GLN 91 - HA GLN 107 far 0 36 0 - 8.4-17.6 HB2 ARG 78 - HA GLN 107 far 0 58 0 - 8.7-24.6 HB3 LEU 87 - HA ALA 61 far 0 55 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 3 out of 33 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 109 + HA ARG 108 OK 38 92 48 87 4.3-6.0 ~501=29, 5.7=28, ~3706=25, ~1247=18...(12) HB2 ARG 108 + HA GLN 107 OK 36 61 78 76 4.3-5.8 3648=29, 1.8/3647=25, ~468=12, 3644/8.2=9...(13) HG3 PRO 109 - HA GLN 107 poor 18 51 50 70 3.4-7.0 ~3616=27, ~529=26, 1249/3.6=15, ~3707=8...(9) QD LYS 80 - HA ARG 108 far 12 78 15 - 2.1-20.7 HB3 GLU 53 - HA ALA 61 poor 11 42 50 51 2.7-8.2 ~8142=29, ~1607=18, 2081/1763=15 HB2 LEU 86 - HA ARG 108 far 7 100 8 - 3.1-18.5 HB2 ARG 108 - HA ARG 408 far 3 100 3 - 5.1-92.7 HG3 PRO 109 - HA ARG 408 far 2 92 3 - 4.4-90.8 HG3 ARG 103 - HA GLN 107 far 1 44 3 - 4.9-11.2 QD LYS 80 - HA GLN 107 far 1 41 3 - 3.5-23.0 QE MET 83 - HA ARG 108 far 0 97 0 - 5.5-20.5 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.5-5.8 HG2 ARG 78 - HA ARG 108 far 0 100 0 - 6.1-22.2 HG3 PRO 109 - HA GLN 407 far 0 51 0 - 6.1-88.4 HG2 ARG 70 - HA ARG 108 far 0 85 0 - 6.2-26.2 QB LEU 84 - HA ARG 108 far 0 99 0 - 6.3-16.8 HB2 LEU 86 - HA GLN 107 far 0 61 0 - 6.8-20.8 HG2 ARG 78 - HA GLN 107 far 0 60 0 - 7.4-26.3 QB ARG 48 - HA ARG 408 far 0 85 0 - 7.5-60.2 QB LEU 84 - HA GLN 107 far 0 58 0 - 8.4-18.1 QE MET 83 - HA GLN 107 far 0 56 0 - 8.7-21.0 HB2 ARG 108 - HA GLN 407 far 0 61 0 - 8.8-91.3 HG3 ARG 123 - HA GLN 107 far 0 55 0 - 8.8-18.6 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 9.2-14.2 QB LEU 84 - HA ALA 61 far 0 71 0 - 9.3-19.3 HB2 LEU 86 - HA ARG 408 far 0 100 0 - 9.4-81.2 HG2 ARG 70 - HA GLN 107 far 0 45 0 - 9.4-28.3 HB2 LEU 62 - HA ARG 108 far 0 97 0 - 9.7-17.1 QB ARG 48 - HA ALA 61 far 0 57 0 - 9.7-14.1 HG3 ARG 123 - HA ARG 108 far 0 97 0 - 9.8-20.6 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 2 out of 23 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-3.2 3.4=100 QB ALA 63 + HA ALA 61 OK 41 53 88 89 4.3-5.1 3901/2329=24, 934/207=22, ~178=21, 1697/3.6=20...(13) QG ARG 108 - HA GLN 107 far 9 61 15 - 3.1-6.2 QG ARG 108 - HA ARG 408 far 5 100 5 - 3.4-73.5 HB3 ARG 78 - HA ARG 108 far 3 100 3 - 4.5-23.9 QB ALA 117 - HA GLN 107 far 1 59 3 - 2.9-11.2 HG3 ARG 70 - HA ARG 108 far 0 100 0 - 5.8-25.7 QB ALA 117 - HA ARG 108 far 0 99 0 - 5.9-11.7 QG ARG 108 - HA GLN 407 far 0 61 0 - 6.4-69.0 QB ALA 117 - HA ALA 61 far 0 73 0 - 7.6-13.0 HB3 ARG 78 - HA GLN 107 far 0 61 0 - 8.1-24.1 HB2 LEU 96 - HA ARG 108 far 0 90 0 - 8.3-16.0 QB ALA 117 - HA ARG 408 far 0 99 0 - 8.6-56.5 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 8.7-14.3 HB2 LEU 96 - HA GLN 107 far 0 49 0 - 9.1-15.8 QB ALA 117 - HA GLN 407 far 0 59 0 - 9.1-59.5 HG3 ARG 70 - HA GLN 107 far 0 61 0 - 9.3-27.8 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 9.5-14.7 HB2 ARG 44 - HA ARG 108 far 0 68 0 - 9.8-24.1 QG ARG 108 - HA ALA 61 far 0 75 0 - 9.8-20.4 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 21 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 78 - QG ARG 108 far 10 100 10 - 3.3-19.8 QD LYS 80 - QG ARG 108 far 8 78 10 - 1.9-17.7 QE MET 83 - QG ARG 108 far 5 97 5 - 4.0-18.2 HG3 PRO 109 - QG ARG 108 far 5 92 5 - 4.0-6.6 HB2 LEU 86 - QG ARG 108 far 2 100 3 - 3.4-16.9 HG3 PRO 109 - QG ARG 408 far 2 92 3 - 2.1-70.5 HG2 ARG 70 - QG ARG 108 far 2 85 3 - 4.5-23.3 HB2 ARG 108 - QG ARG 408 far 0 100 0 - 5.6-72.2 QB LEU 84 - QG ARG 108 far 0 99 0 - 6.0-15.2 QB ARG 48 - QG ARG 408 far 0 85 0 - 6.1-43.9 HG3 ARG 103 - QG ARG 108 far 0 83 0 - 6.2-14.8 HG2 ARG 78 - QG ARG 408 far 0 100 0 - 7.2-60.3 HB2 LEU 86 - QG ARG 408 far 0 100 0 - 7.6-62.5 HG3 ARG 123 - QG ARG 108 far 0 97 0 - 8.0-19.9 HB2 LEU 62 - QG ARG 108 far 0 97 0 - 9.2-16.3 QB LEU 84 - QG ARG 408 far 0 99 0 - 9.4-46.0 HB2 LEU 62 - QG ARG 408 far 0 97 0 - 9.9-71.4 HG3 ARG 103 - QG ARG 408 far 0 83 0 - 10.0-65.0 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 11 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 78 - QG ARG 108 far 10 99 10 - 1.9-20.6 HG LEU 89 - QG ARG 108 far 8 78 10 - 2.3-13.0 HB3 LEU 87 - QG ARG 108 far 2 83 3 - 4.6-18.8 HG LEU 89 - QG ARG 408 far 2 78 3 - 4.0-67.1 HB3 ARG 108 - QG ARG 408 far 0 100 0 - 5.9-72.6 QB GLN 91 - QG ARG 108 far 0 71 0 - 6.3-16.0 QB GLN 91 - QG ARG 408 far 0 71 0 - 9.0-46.7 HB2 ARG 78 - QG ARG 408 far 0 99 0 - 9.2-62.8 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): 4 out of 14 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.0-5.1 5.3=91, 3.0/2439=76, ~940=64, ~942=58...(18) HA LEU 62 + HD3 ARG 66 OK 61 85 78 93 1.5-8.1 4.8/2421=40, 3.9/8212=34, 211/2439=30, 2417/2.5=21...(13) HA GLU 113 + HD3 ARG 66 OK 46 100 83 56 1.9-17.2 8156/8212=18, 1290/1.8=16, 1292=16, 185/3.2=12...(6) HD3 PRO 112 + HD3 ARG 66 OK 21 99 43 49 4.3-16.0 185/3.2=13, 8213/8212=13, 2417/2.5=11, 2368/8285=7...(8) HA2 GLY 110 - HD2 ARG 78 far 5 53 10 - 3.5-17.7 HA LYS 80 - HD2 ARG 78 far 5 66 8 - 5.3-10.2 HA LYS 80 - HD3 ARG 66 far 2 97 3 - 5.9-16.1 HA2 GLY 110 - HD3 ARG 66 far 2 85 3 - 5.4-16.4 HA LYS 80 - HD2 ARG 378 far 2 66 3 - 6.3-89.0 HD3 PRO 112 - HD2 ARG 78 far 0 69 0 - 6.8-16.4 HA GLU 113 - HD2 ARG 78 far 0 71 0 - 8.6-18.5 HD3 PRO 58 - HD3 ARG 66 far 0 92 0 - 9.3-15.5 HD3 PRO 112 - HD3 ARG 366 far 0 99 0 - 9.7-91.1 HA VAL 104 - HD3 ARG 66 far 0 100 0 - 9.8-21.4 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 13 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.9-5.2 5.3=96, 3.0/940=76, 3.6/949=63, ~942=60...(19) HA LEU 62 + HD2 ARG 66 OK 54 85 68 95 2.4-8.3 4.8/2422=42, 211/940=30, 3.9/2277=29, 1289/1.8=22...(15) HA GLU 113 + HD2 ARG 66 OK 44 100 70 63 2.0-15.7 3837/2277=29, 1289/1.8=17, 185/3.2=12, 8156/2268=11...(6) HD3 PRO 112 - HD2 ARG 66 poor 17 99 33 52 5.5-14.9 185/3.2=13, 2417/2.5=11, 8234/3150=9, 8213/2268=8...(10) HA2 GLY 110 - HD2 ARG 78 far 5 51 10 - 3.5-17.7 HA LYS 80 - HD2 ARG 78 far 5 63 8 - 5.3-10.2 HA LYS 80 - HD2 ARG 66 far 2 97 3 - 6.6-16.5 HA2 GLY 110 - HD2 ARG 66 far 2 85 3 - 6.1-17.6 HA LYS 80 - HD2 ARG 378 far 2 63 3 - 6.3-89.0 HD3 PRO 112 - HD2 ARG 78 far 0 66 0 - 6.8-16.4 HA GLU 113 - HD2 ARG 78 far 0 68 0 - 8.6-18.5 HD3 PRO 112 - HD2 ARG 366 far 0 99 0 - 8.8-90.4 HD3 PRO 58 - HD2 ARG 66 far 0 92 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 3 out of 8 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 3.0-5.1 5.3=83, 2439/3.0=72, ~940=60, ~942=54...(18) HD3 ARG 66 + HA GLU 113 OK 26 58 83 55 1.9-17.2 1289=18, 1.8/1290=15, 3.2/185=12, 2.5/2417=10...(7) HB3 PHE 47 + HA ARG 66 OK 21 100 33 65 5.6-8.6 2.4/103=38, 4.4/2438=25, 2496/8.7=11, 2508/8.7=10 HB3 PHE 92 - HA ARG 66 poor 16 95 35 49 5.3-16.3 3233/6.3=26, 3236/6.1=11, 3235/3.4=10, 308/2438=7 HB3 PHE 92 - HA GLU 113 far 5 50 10 - 5.8-10.2 HB3 PHE 92 - HA GLU 413 far 0 50 0 - 7.9-87.4 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 8.5-86.3 HD2 ARG 78 - HA GLU 113 far 0 34 0 - 8.6-18.5 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 3 assignments used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.0-4.2 4.0=100 HB2 MET 83 - HA GLU 41 far 0 68 0 - 7.8-17.0 HB VAL 77 - HA GLU 41 far 0 100 0 - 9.8-23.2 Violated in 0 structures by 0.00 A. Peak 1311 from c13no.peaks (2.26, 2.26, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 54 + QG GLU 54 OK 100 100 - 100 HG3 GLU 114 + HG3 GLU 114 OK 98 98 - 100 Peak 1316 from c13no.peaks (2.45, 3.96, 60.16 ppm; 3.59 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-4.2 2203=100, 1.8/2204=72, 2219/2.9=53, 2220/3.6=40...(11) HG2 GLU 113 - HA GLN 59 far 14 90 15 - 3.3-13.4 HG2 GLU 113 - HA GLN 359 far 5 90 5 - 3.4-88.1 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 5.7-14.6 QB GLU 90 - HA GLN 59 far 0 78 0 - 6.9-15.8 QB GLU 90 - HA ARG 46 far 0 39 0 - 8.3-19.2 QG GLN 107 - HA GLN 59 far 0 97 0 - 9.4-14.0 Violated in 5 structures by 0.08 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 13 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 70 + HA GLU 67 OK 37 57 83 80 2.3-5.9 3.2/2593=27, 3.2/2591=24, 989/196=24, 2.5/2596=22...(9) QB GLU 54 - HA GLU 60 far 0 95 0 - 5.0-11.4 QG PRO 75 - HA GLU 67 far 0 74 0 - 5.1-14.5 HB2 GLU 113 - HA GLU 67 far 0 84 0 - 5.5-15.3 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 6.3-20.8 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 7.3-93.0 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 7.4-14.0 HB2 PRO 109 - HA GLU 67 far 0 81 0 - 7.8-21.1 QB GLU 76 - HA GLU 67 far 0 81 0 - 8.0-18.1 HG LEU 93 - HA GLU 60 far 0 99 0 - 8.2-18.5 HG LEU 93 - HA GLU 67 far 0 88 0 - 9.5-18.4 QB GLN 82 - HA GLU 367 far 0 89 0 - 9.6-72.1 Violated in 1 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.32 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 99 100 100 99 2.7-3.8 3.7=73, 1.8/2227=69, 2239/3.0=40, ~138=31...(18) HG2 GLU 67 + HA GLU 67 OK 67 70 100 96 2.0-4.0 4.1=53, 1.8/191=51, 950/3.0=37, ~2468=25...(11) HB2 LEU 87 - HA GLU 67 far 1 54 3 - 4.8-14.3 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 7.3-12.2 HB2 LEU 87 - HA GLU 367 far 0 54 0 - 8.9-88.4 Violated in 2 structures by 0.01 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.6-4.1 1339=100, 159/1.8=66, 3.0/2335=64, 3.0/2334=64...(15) HA TYR 52 - HG3 GLN 64 far 4 85 5 - 4.6-9.5 HA ALA 63 - HG3 GLN 64 far 2 85 3 - 4.7-7.1 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 5.6-9.6 HD2 PRO 58 - HG3 GLN 64 far 0 60 0 - 9.8-13.0 Violated in 15 structures by 0.41 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.4-3.6 159=100, 1339/1.8=80, 3.0/907=59, 1340/3.0=39...(18) HA ALA 63 + HG2 GLN 64 OK 30 85 38 96 4.6-5.7 2.1/2326=56, 3.6/907=50, 3.0/895=35, 5.4/159=27...(13) HA TYR 52 - HG2 GLN 64 far 4 85 5 - 4.8-8.6 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 7.1-9.9 HD2 PRO 58 - HG2 GLN 64 far 0 60 0 - 9.3-11.5 HD2 PRO 112 - HG2 GLN 64 far 0 95 0 - 9.3-14.9 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; 3.35 A): 1 out of 10 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.6-4.1 1336=97, 1.8/159=65, 2335/3.0=63, 2334/3.0=63...(15) HG3 GLN 64 - HA TYR 52 far 4 71 5 - 4.6-9.5 QB GLU 90 - HA TYR 52 far 2 64 3 - 4.3-15.1 HG2 GLU 113 - HA GLN 64 far 0 89 0 - 6.5-15.7 QB GLU 90 - HA GLN 64 far 0 97 0 - 7.2-13.8 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.4-11.6 HG2 GLU 113 - HA TYR 52 far 0 56 0 - 8.5-15.4 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 8.8-11.4 HG2 GLN 59 - HA GLN 64 far 0 83 0 - 9.7-12.7 HG2 GLU 113 - HA GLN 364 far 0 89 0 - 9.8-89.8 Violated in 15 structures by 0.44 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 3 out of 15 assignments used, quality = 1.00: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.2-3.0 3.0=86, 2335/1339=40, 3.0/159=35, 910/3.0=32...(17) QB GLU 67 + HA GLN 64 OK 53 85 85 73 1.9-7.4 2466=28, 2.5/2453=26, 2.5/2454=21, 3.3/214=16...(9) QG GLU 53 + HA TYR 52 OK 25 63 53 74 3.3-5.1 2084=24, 801/3.6=23, 2088/3.7=19, 96/5.3=14...(11) HB2 LEU 68 - HA GLN 64 far 2 78 3 - 4.0-9.4 QG GLU 90 - HA TYR 52 far 2 71 3 - 2.5-14.1 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 4.6-10.3 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 4.7-9.7 QG GLU 53 - HA GLN 64 far 0 96 0 - 6.1-10.6 QB GLU 85 - HA GLN 64 far 0 87 0 - 6.2-16.8 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 6.4-9.6 QB GLN 71 - HA GLN 64 far 0 100 0 - 7.5-15.4 QB GLU 85 - HA GLN 364 far 0 87 0 - 8.7-72.7 QB GLU 67 - HA TYR 52 far 0 53 0 - 8.8-11.7 QG GLU 90 - HA GLN 64 far 0 100 0 - 8.9-15.6 QB GLN 71 - HA TYR 52 far 0 71 0 - 9.4-17.1 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 6 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 89 - HG2 GLN 64 far 2 89 3 - 4.1-17.2 QG GLU 54 - HG2 GLN 64 far 2 85 3 - 3.9-12.5 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 5.1-9.3 HG2 PRO 58 - HG2 GLN 64 far 0 78 0 - 9.0-11.8 HG3 GLU 85 - HG2 GLN 64 far 0 73 0 - 9.6-20.8 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 9 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 60 - HG2 GLN 64 far 2 92 3 - 4.1-7.6 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 4.9-7.4 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 5.1-8.5 QG GLU 90 - HG2 GLN 64 far 0 100 0 - 5.8-16.8 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 6.3-10.8 QB GLU 85 - HG2 GLN 64 far 0 87 0 - 6.6-17.3 QB GLN 71 - HG2 GLN 64 far 0 100 0 - 10.0-15.7 QB GLU 85 - HG2 GLN 364 far 0 87 0 - 10.0-70.5 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 14 assignments used, quality = 0.98: * HG3 GLN 71 + HA GLN 71 OK 96 100 100 96 2.1-3.7 1.8/1355=57, 3.9=50, 2628/2.9=41, 2626/3.6=27...(7) QG GLN 82 + HA GLN 82 OK 53 59 100 91 2.1-3.4 3.3=83, 1056/3.0=43, ~1354=4, 7.1/346=4 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 5.1-17.6 QG GLN 107 - HA GLN 82 far 0 54 0 - 5.7-18.8 HG2 GLU 113 - HA GLN 382 far 0 48 0 - 6.1-87.3 QB GLU 90 - HA GLN 71 far 0 78 0 - 6.5-14.7 QG GLN 82 - HA GLN 382 far 0 59 0 - 6.6-69.0 QB GLU 90 - HA GLN 82 far 0 40 0 - 6.9-11.5 HG2 GLU 113 - HA GLN 71 far 0 90 0 - 7.8-18.1 QG GLN 82 - HA GLN 371 far 0 100 0 - 8.1-67.3 QB GLU 90 - HA GLN 371 far 0 78 0 - 8.3-64.6 HG3 GLN 71 - HA GLN 382 far 0 59 0 - 8.6-89.0 QG GLN 82 - HA GLN 71 far 0 100 0 - 9.6-15.8 QB GLU 90 - HA GLN 382 far 0 40 0 - 9.8-69.2 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 3 out of 23 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 98 100 100 98 2.1-3.7 1348=64, 1355/1.8=61, 2.9/2628=44, 3.6/2626=29...(8) HA GLN 82 + QG GLN 82 OK 65 67 100 96 2.1-3.4 3.3=92, 3.0/1056=46, ~305=7, ~1348=4 HB3 SER 79 + QG GLN 82 OK 20 86 65 36 1.9-7.2 326/2934=31, 2846/7.1=8 HB3 SER 111 - QG GLN 82 far 2 91 3 - 3.8-13.1 HD2 PRO 75 - QG GLN 82 far 2 80 3 - 1.3-11.7 HB3 SER 111 - QG GLN 382 far 0 91 0 - 5.4-68.4 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 5.7-14.6 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 5.8-13.5 HA GLN 91 - HG3 GLN 71 far 0 98 0 - 6.3-21.6 HA PRO 112 - QG GLN 382 far 0 100 0 - 6.3-67.6 HA GLN 82 - QG GLN 382 far 0 67 0 - 6.6-69.0 QA GLY 106 - QG GLN 82 far 0 65 0 - 7.7-19.6 HA GLN 71 - QG GLN 382 far 0 100 0 - 8.1-67.3 HA GLN 105 - QG GLN 82 far 0 99 0 - 8.2-20.7 HB3 SER 79 - QG GLN 382 far 0 86 0 - 8.2-70.6 HA PRO 112 - QG GLN 82 far 0 100 0 - 8.2-16.0 HA GLN 82 - HG3 GLN 371 far 0 68 0 - 8.6-89.0 HD2 PRO 75 - QG GLN 382 far 0 80 0 - 8.8-67.6 HA PHE 92 - HG3 GLN 71 far 0 93 0 - 9.5-25.1 HA GLN 71 - QG GLN 82 far 0 100 0 - 9.6-15.8 HA PHE 92 - QG GLN 382 far 0 93 0 - 9.6-69.3 HB3 SER 79 - HG3 GLN 371 far 0 87 0 - 9.8-87.2 HB3 SER 79 - HG3 GLN 71 far 0 87 0 - 9.8-17.6 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.4-3.9 221=99, 2.9/271=58, 1348/1.8=54, 3.6/2622=34...(9) HA GLN 91 - HG2 GLN 71 far 0 98 0 - 5.5-22.9 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 6.8-13.1 HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 7.1-12.9 HA PHE 92 - HG2 GLN 71 far 0 93 0 - 8.8-25.1 HB3 SER 111 - HG2 GLN 71 far 0 92 0 - 9.6-19.3 HA GLN 82 - HG2 GLN 371 far 0 68 0 - 9.8-89.3 Violated in 9 structures by 0.07 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 10 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 5 60 8 - 3.5-8.9 HG3 GLU 113 - HG2 GLU 67 far 0 57 0 - 4.2-16.5 HB2 LEU 89 - HG2 GLU 67 far 0 96 0 - 4.6-16.9 HG2 PRO 40 - HG2 GLU 67 far 0 95 0 - 6.6-19.0 HG3 GLU 114 - HG2 GLU 67 far 0 90 0 - 9.0-20.4 HG3 GLU 85 - HG2 GLU 367 far 0 100 0 - 9.1-95.2 HB2 PRO 38 - HG2 GLU 67 far 0 95 0 - 9.2-22.9 HG3 GLU 85 - HG2 GLU 67 far 0 100 0 - 9.5-17.9 QG GLU 54 - HG2 GLU 67 far 0 97 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 11 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 8 85 10 - 4.0-8.9 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 4.3-10.4 QG GLU 90 - HG2 GLU 67 far 0 87 0 - 5.1-16.9 HB2 PRO 112 - HG2 GLU 67 far 0 73 0 - 5.1-17.8 HG3 PRO 40 - HG2 GLU 67 far 0 97 0 - 5.4-18.6 QB GLU 85 - HG2 GLU 67 far 0 100 0 - 6.5-15.4 QB GLU 85 - HG2 GLU 367 far 0 100 0 - 7.6-71.6 QB GLN 59 - HG2 GLU 67 far 0 96 0 - 8.6-13.3 QB GLN 105 - HG2 GLU 67 far 0 65 0 - 9.4-22.9 HB2 GLU 60 - HG2 GLU 67 far 0 100 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.0-4.0 4.1=93, 191/1.8=85, 3.0/950=65, 3.6/2477=41...(11) HA GLU 60 - HG2 GLU 67 far 0 97 0 - 7.3-12.2 HA LEU 86 - HG2 GLU 67 far 0 78 0 - 7.6-16.5 HA3 GLY 39 - HG2 GLU 67 far 0 100 0 - 9.0-19.9 HA LEU 86 - HG2 GLU 367 far 0 78 0 - 9.7-92.6 Violated in 1 structures by 0.01 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.1-3.7 191=100, 1363/1.8=77, 3.0/2468=59, ~950=42...(11) HA GLU 60 - HG3 GLU 67 far 0 97 0 - 8.4-12.6 HA LEU 86 - HG3 GLU 67 far 0 78 0 - 8.7-17.3 HA LEU 86 - HG3 GLU 367 far 0 78 0 - 9.7-93.4 HA3 GLY 39 - HG3 GLU 67 far 0 100 0 - 9.9-20.4 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 14 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.2-3.0 3.0=96, 135/138=38, 3.6/2249=28, 3.0/2250=27...(20) HA2 GLY 57 - HB2 GLU 60 poor 16 97 33 51 3.6-6.7 5.7/2465=13, 2.9/823=12, ~824=11, 830/4.1=7...(9) HA GLU 60 - HB3 GLN 64 far 0 62 0 - 4.6-8.0 HA LEU 86 - QB GLU 67 far 0 78 0 - 5.8-15.1 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 6.5-10.5 HA3 GLY 39 - QB GLU 67 far 0 100 0 - 6.6-16.4 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.7-9.4 HA GLU 60 - QB GLU 67 far 0 97 0 - 6.8-12.0 HA GLU 53 - HB3 GLN 64 far 0 48 0 - 7.0-12.5 HA2 GLY 57 - HB3 GLN 64 far 0 67 0 - 7.3-13.0 HA ALA 117 - HB2 GLU 60 far 0 56 0 - 8.1-12.6 HA GLU 76 - QB GLU 67 far 0 85 0 - 9.6-19.0 HA LEU 86 - QB GLU 367 far 0 78 0 - 10.0-70.3 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.43 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.1-3.7 2907=95, 1.8/2906=59, 1051/3.0=42, 2914/3.6=36...(14) HB2 MET 83 - HA GLU 81 far 5 100 5 - 4.8-7.8 HG3 GLU 113 - HA GLU 81 lone 0 100 28 0 2.0-16.1 HG3 GLU 81 - HA GLU 381 far 0 100 0 - 5.7-96.1 HB VAL 77 - HA GLU 81 far 0 60 0 - 6.4-13.9 HB2 MET 83 - HA GLU 381 far 0 100 0 - 6.5-91.2 HG3 GLU 113 - HA GLU 381 far 0 100 0 - 8.2-90.3 HB VAL 77 - HA GLU 381 far 0 60 0 - 9.3-87.3 Violated in 11 structures by 0.09 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 14 assignments used, quality = 0.47: HB2 PHE 92 + HA LEU 89 OK 47 56 95 89 1.7-5.9 4.0/2935=37, 2.4/3192=33, 473/3.0=31, 3185/856=21...(10) HD3 ARG 108 - HA GLN 82 far 10 83 13 - 2.5-17.0 HA CYS 69 - HA LEU 89 far 2 78 3 - 3.2-15.3 HD3 ARG 108 - HA LEU 389 far 2 62 3 - 5.4-88.2 HD3 ARG 108 - HA LEU 89 far 2 62 3 - 5.5-16.2 HA CYS 69 - HA GLN 71 far 0 56 0 - 5.6-6.8 HD3 ARG 108 - HA GLN 71 far 0 43 0 - 7.5-26.0 HA CYS 69 - HA GLN 82 far 0 98 0 - 7.8-15.8 HD3 ARG 108 - HA GLN 382 far 0 83 0 - 8.5-86.3 HA CYS 69 - HA LEU 389 far 0 78 0 - 8.7-81.8 HA CYS 69 - HA GLN 382 far 0 98 0 - 9.3-87.3 HB2 PHE 92 - HA GLN 82 far 0 76 0 - 9.4-15.0 HD3 ARG 108 - HA GLN 371 far 0 43 0 - 9.6-81.3 HB2 PHE 92 - HA GLN 382 far 0 76 0 - 9.9-88.1 Violated in 1 structures by 0.20 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 8 assignments used, quality = 0.99: * HA GLU 85 + HG3 GLU 85 OK 99 100 100 99 2.2-4.2 326/1.8=83, 4.0=77, ~1085=37, 3.0/3037=35...(8) HA GLU 114 - HG3 GLU 385 far 0 93 0 - 5.6-82.6 HA ALA 63 - HG3 GLU 85 far 0 63 0 - 6.3-18.7 HA GLU 114 - HG3 GLU 85 far 0 93 0 - 6.6-17.1 HA LEU 68 - HG3 GLU 385 far 0 99 0 - 8.6-89.7 HA ALA 63 - HG3 GLU 385 far 0 63 0 - 8.8-89.6 HA GLU 85 - HG3 GLU 385 far 0 100 0 - 9.2-91.8 HA ALA 43 - HG3 GLU 85 far 0 68 0 - 9.5-21.3 Violated in 13 structures by 0.12 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 1 out of 16 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.4-3.9 326=100, 1389/1.8=70, 3.0/1085=48, ~3037=21...(6) HA GLU 114 - HG2 GLU 81 far 1 56 3 - 4.7-19.2 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 5.2-11.7 HA GLU 114 - HG2 GLU 85 far 0 93 0 - 5.6-16.4 HA GLU 114 - HG2 GLU 385 far 0 93 0 - 5.7-81.1 HA ALA 63 - HG2 GLU 85 far 0 63 0 - 6.5-18.4 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 7.5-21.5 HA ALA 63 - HG2 GLU 385 far 0 63 0 - 7.6-88.1 HA LEU 68 - HG2 GLU 385 far 0 99 0 - 7.7-88.8 HA ALA 43 - HG2 GLU 85 far 0 68 0 - 7.8-20.8 HA LEU 68 - HG2 GLU 81 far 0 64 0 - 7.9-19.3 HA ALA 42 - HG2 GLU 85 far 0 93 0 - 8.5-22.7 HA GLU 85 - HG2 GLU 385 far 0 100 0 - 8.7-90.2 HA LEU 68 - HG2 GLU 85 far 0 99 0 - 9.2-16.5 HA GLU 85 - HG2 GLU 381 far 0 65 0 - 9.4-93.7 HA GLU 114 - HG2 GLU 381 far 0 56 0 - 9.6-84.5 Violated in 13 structures by 0.14 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 4 assignments used, quality = 0.00: HD2 ARG 44 + HG2 GLN 91 far 2 65 3 - 6.4-17.4 HD2 ARG 44 + HG2 GLN 391 far 0 65 0 - 7.8-81.7 HD2 ARG 70 + HG2 GLN 91 far 0 87 0 - 8.8-23.4 HD3 PRO 97 + HG2 GLN 91 far 0 68 0 - 9.3-12.3 Violated in 20 structures by 4.04 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 9 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.7-3.8 3.9=100 HA PHE 92 + HG2 GLN 91 OK 74 76 100 97 2.9-5.4 3229/8296=51, 3230/3213=47, 6.6=42, 1407/1.8=33...(11) HA PRO 112 - HG2 GLN 91 far 0 97 0 - 6.9-11.0 HA GLN 71 - HG2 GLN 91 far 0 98 0 - 7.2-22.2 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.8-23.9 HA ARG 46 - HG2 GLN 391 far 0 97 0 - 7.9-87.7 HB3 SER 111 - HG2 GLN 91 far 0 73 0 - 8.0-14.3 HA GLN 105 - HG2 GLN 91 far 0 100 0 - 9.1-17.1 HA GLN 59 - HG2 GLN 91 far 0 93 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.34: HB2 HIS 51 + HG3 GLN 91 OK 34 100 53 65 3.3-24.4 ~2045=65 HB2 HIS 51 - HG3 GLN 391 far 0 100 0 - 7.5-89.5 Violated in 13 structures by 1.75 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 7 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.5-3.9 3.9=100 HA PHE 92 + HG3 GLN 91 OK 70 76 95 97 2.8-6.5 3230/3215=49, 3229/3216=46, 6.6=41, 6.3/1155=36...(9) HA GLN 71 - HG3 GLN 91 far 0 98 0 - 6.9-22.4 HA ARG 46 - HG3 GLN 391 far 0 97 0 - 6.9-86.1 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.1-25.4 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 7.1-11.5 HB3 SER 111 - HG3 GLN 91 far 0 73 0 - 8.4-14.6 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 3 assignments used, quality = 0.00: HB3 HIS 51 - HA GLN 91 poor 16 90 33 56 5.3-21.6 2045/3.9=55 HB3 CYS 49 - HA GLN 91 far 0 99 0 - 7.4-23.9 HB3 CYS 49 - HA GLN 391 far 0 99 0 - 8.0-89.5 Violated in 20 structures by 1.47 A. Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 99 + QG GLU 99 OK 100 100 - 100 HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100 Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.9-3.4 416=97, 3.6/3450=34, 2034/1613=26, 3.0/1192=18...(12) HA PRO 98 - QG GLU 99 far 5 97 5 - 4.8-5.4 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.0-8.6 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 8.4-13.1 Violated in 14 structures by 0.01 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 120 + HA GLN 101 far 0 78 0 - 8.7-12.2 HB2 ASP 120 + HA GLN 401 far 0 78 0 - 9.8-84.9 Violated in 20 structures by 5.35 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 28 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.0-3.3 3.3=100 QA GLY 106 - QG GLN 105 poor 20 78 33 77 2.7-5.5 4.5/460=34, 461/2.1=27, 5.2/1215=24, 5.5=23...(7) HA GLN 105 - HG2 GLN 101 far 3 68 5 - 4.1-9.7 QA GLY 106 - QG GLN 405 far 0 78 0 - 5.3-48.5 HB3 SER 111 - QG GLN 105 far 0 83 0 - 5.3-13.6 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 6.0-9.9 HB3 SER 111 - HG2 GLN 101 far 0 50 0 - 6.3-17.1 QA GLY 121 - QG GLN 105 far 0 100 0 - 6.4-13.9 HA GLN 82 - QG GLN 105 far 0 81 0 - 6.6-20.3 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 6.9-11.7 HA PRO 112 - QG GLN 105 far 0 99 0 - 7.0-13.5 HA GLN 91 - QG GLN 105 far 0 100 0 - 7.1-12.6 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 7.3-14.3 HA PHE 92 - QG GLN 105 far 0 85 0 - 7.5-12.0 HA GLN 105 - QG GLN 405 far 0 100 0 - 7.5-69.0 QA GLY 121 - HG2 GLN 401 far 0 68 0 - 7.6-59.9 HD2 PRO 75 - QG GLN 105 far 0 68 0 - 7.7-24.3 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 7.8-11.1 QA GLY 127 - HG2 GLN 101 far 0 66 0 - 8.1-21.9 HB3 SER 79 - QG GLN 105 far 0 76 0 - 8.5-23.4 HA GLN 59 - QG GLN 105 far 0 87 0 - 8.5-16.1 HA GLN 71 - QG GLN 105 far 0 100 0 - 8.7-25.8 HA GLN 59 - HG2 GLN 101 far 0 53 0 - 8.8-15.7 QA GLY 127 - QG GLN 105 far 0 99 0 - 8.9-21.4 QA GLY 106 - HG2 GLN 401 far 0 46 0 - 9.3-69.6 QA GLY 121 - QG GLN 405 far 0 100 0 - 9.6-42.7 HD2 PRO 75 - QG GLN 405 far 0 68 0 - 9.9-60.4 HA PRO 112 - QG GLN 405 far 0 99 0 - 10.0-67.8 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 10 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-3.5 3.4=100 HA ARG 108 - QG GLN 107 far 12 96 13 - 3.5-6.3 HB2 SER 111 - QG GLN 107 far 0 87 0 - 5.0-11.6 HA LEU 122 - QG GLN 107 far 0 89 0 - 5.2-11.1 HA ARG 108 - QG GLN 407 far 0 96 0 - 6.4-68.3 HA GLN 107 - QG GLN 407 far 0 100 0 - 6.9-71.5 HA ARG 123 - QG GLN 107 far 0 100 0 - 7.8-13.9 HB2 SER 111 - QG GLN 407 far 0 87 0 - 8.0-64.8 HA PRO 75 - QG GLN 107 far 0 78 0 - 8.6-24.0 HA LEU 122 - QG GLN 407 far 0 89 0 - 8.9-65.5 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): 2 out of 15 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.0-3.6 492=99, 491/1.8=81, 2.9/1266=50, 3.6/3817=40...(22) HD3 PRO 112 + HG2 GLU 113 OK 34 99 48 72 4.4-7.4 ~3771=29, 5.6/3818=24, 8213/8211=14, 7.2/492=14...(8) HA ARG 66 - HG2 GLU 113 far 17 100 18 - 2.7-12.5 HA LEU 62 - HG2 GLU 113 far 16 89 18 - 3.9-9.9 HA2 GLY 110 - HG2 GLU 113 poor 8 81 33 32 2.3-11.8 3718/1266=8, 571/3817=7, 3712/6.7=6, 493/3.0=5...(7) HA LYS 80 - HG2 GLU 113 far 0 99 0 - 6.1-17.9 HA LEU 62 - HG2 GLU 413 far 0 89 0 - 6.1-90.3 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 8.0-15.8 HA2 GLY 110 - HG2 GLU 413 far 0 81 0 - 8.3-90.2 HA3 GLY 94 - HG2 GLU 413 far 0 97 0 - 8.4-89.5 HA GLU 113 - HG2 GLU 413 far 0 100 0 - 8.7-90.1 HD3 PRO 58 - HG2 GLU 413 far 0 89 0 - 9.1-85.1 HA VAL 104 - HG2 GLU 113 far 0 100 0 - 9.1-14.9 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 9.4-85.5 HA LYS 80 - HG2 GLU 413 far 0 99 0 - 9.8-87.5 Violated in 1 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 1 out of 15 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.6-4.1 491=98, 492/1.8=62, 3.0/3851=59, 2.9/1267=48...(18) HA ARG 66 - HG3 GLU 113 far 12 100 13 - 3.7-13.8 HA2 GLY 110 - HG3 GLU 113 poor 5 81 25 26 1.7-12.4 3718/1267=8, 571/3819=6, 3712/6.7=5, 493/3.0=4...(6) HA LEU 62 - HG3 GLU 113 far 4 89 5 - 4.5-10.8 HD3 PRO 112 - HG3 GLU 113 far 2 99 3 - 4.4-8.1 HA LYS 80 - HG3 GLU 113 far 2 99 3 - 4.4-17.3 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 5.9-91.0 HA2 GLY 110 - HG3 GLU 413 far 0 81 0 - 6.6-90.9 HD3 PRO 58 - HG3 GLU 413 far 0 89 0 - 7.5-85.7 HA3 GLY 94 - HG3 GLU 413 far 0 97 0 - 7.5-90.1 HA LYS 80 - HG3 GLU 413 far 0 99 0 - 8.3-88.1 HA VAL 104 - HG3 GLU 113 far 0 100 0 - 8.5-15.3 HA GLU 113 - HG3 GLU 413 far 0 100 0 - 9.0-90.9 HD3 PRO 58 - HG3 GLU 113 far 0 89 0 - 9.6-15.2 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 9.9-86.1 Violated in 15 structures by 0.26 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 33 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.3-2.8 3.0=100 HA2 GLY 110 - HB3 GLU 113 far 10 81 13 - 3.5-11.1 HA LYS 80 - HB2 ARG 74 far 4 72 5 - 1.2-13.0 HA GLU 113 - HB3 GLU 81 far 2 47 5 - 4.4-18.4 HD3 PRO 112 - HB3 GLU 81 far 1 45 3 - 4.3-13.8 HA LYS 80 - HB3 GLU 381 far 1 45 3 - 4.7-92.0 HA2 GLY 110 - HB3 GLU 81 far 1 32 3 - 1.9-18.3 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 5.3-19.2 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 5.3-12.4 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.4-6.5 HA LYS 80 - HB3 GLU 113 far 0 99 0 - 6.1-19.9 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 6.4-11.4 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 6.8-15.6 HA GLU 113 - HB3 GLU 413 far 0 100 0 - 6.9-92.7 HA3 GLY 94 - HB3 GLU 413 far 0 97 0 - 6.9-87.7 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 6.9-7.5 HA VAL 104 - HB3 GLU 113 far 0 100 0 - 7.1-14.6 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 7.2-88.7 HA3 GLY 94 - HB2 ARG 74 far 0 70 0 - 7.4-24.3 HA2 GLY 110 - HB2 ARG 74 far 0 54 0 - 7.9-21.2 HD3 PRO 58 - HB3 GLU 413 far 0 89 0 - 8.0-87.8 HA LEU 62 - HB3 GLU 81 far 0 37 0 - 8.2-22.7 HA GLU 113 - HB2 ARG 74 far 0 75 0 - 8.3-18.6 HA LYS 80 - HB2 ARG 374 far 0 72 0 - 8.5-88.8 HA2 GLY 110 - HB3 GLU 413 far 0 81 0 - 8.6-91.2 HD3 PRO 112 - HB3 GLU 413 far 0 99 0 - 8.7-88.2 HD3 PRO 112 - HB2 ARG 74 far 0 72 0 - 8.7-17.6 HA VAL 104 - HB3 GLU 81 far 0 47 0 - 9.1-24.8 HA LYS 80 - HB3 GLU 413 far 0 99 0 - 9.3-86.0 HA VAL 104 - HB2 ARG 74 far 0 75 0 - 9.4-28.2 HD3 PRO 58 - HB3 GLU 113 far 0 89 0 - 9.6-13.7 HA VAL 104 - HB3 GLU 413 far 0 100 0 - 9.8-86.0 HA ARG 66 - HB3 GLU 381 far 0 47 0 - 9.9-91.6 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 3.44 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 2.6-4.1 504=100, 502/1.8=77, 3.0/3869=53, 3.6/3870=36...(10) HA GLU 114 - HG2 GLU 414 far 0 100 0 - 5.7-91.7 HA GLU 85 - HG2 GLU 414 far 0 93 0 - 6.0-83.6 HA GLU 85 - HG2 GLU 114 far 0 93 0 - 7.2-12.8 HA ALA 63 - HG2 GLU 114 far 0 93 0 - 7.3-14.4 HA LEU 96 - HG2 GLU 114 far 0 81 0 - 9.6-16.5 HA ALA 63 - HG2 GLU 414 far 0 93 0 - 9.9-84.4 Violated in 16 structures by 0.33 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 2 out of 10 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.7-4.1 502=100, 504/1.8=76, 3.0/3864=48, 3.6/3865=35...(13) HA LEU 96 + QG GLU 54 OK 21 79 65 42 2.5-15.0 3.8/2188=11, 3.8/3380=9, 3344=9, 3343/7.8=7...(7) HA TYR 52 - QG GLU 54 far 7 92 8 - 4.7-7.2 HD2 PRO 58 - QG GLU 54 far 5 99 5 - 4.6-7.3 HA LEU 96 - QG GLU 354 far 0 79 0 - 5.7-69.2 HA GLU 114 - HG3 GLU 414 far 0 100 0 - 5.9-91.4 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 6.7-13.9 HA GLU 85 - HG3 GLU 414 far 0 93 0 - 7.0-84.2 HA ALA 63 - HG3 GLU 114 far 0 93 0 - 7.6-14.9 HA ALA 63 - QG GLU 54 far 0 92 0 - 8.3-15.1 Violated in 6 structures by 0.06 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): 2 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 OK 98 99 100 100 4.8-5.5 3.0/4082=85, 3.0/4083=84, 6.0=36, ~606=29...(11) QB GLN 107 - HA GLU 125 far 0 100 0 - 7.9-19.6 QB GLN 107 - HA GLU 425 far 0 100 0 - 9.5-60.3 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 0 85 0 - 6.0-16.3 HG LEU 122 - HA GLU 125 far 0 100 0 - 6.7-10.8 HG LEU 118 - HA GLU 125 far 0 100 0 - 9.8-17.0 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 5 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.8-4.1 2.2/4082=100, 2.2/4083=100, 5.2=93, ~606=50...(11) QB GLU 99 - HA GLU 125 far 2 95 3 - 6.6-18.9 QB GLU 99 - HA GLU 425 far 0 95 0 - 6.7-65.3 HB3 PRO 97 - HA GLU 125 far 0 73 0 - 9.4-24.3 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 6 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 2 68 3 - 4.7-12.4 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 8.2-12.5 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 8.3-12.4 HA PRO 58 - HB2 GLN 401 far 0 62 0 - 9.3-90.3 HA PRO 58 - HB2 GLU 125 far 0 81 0 - 9.4-20.1 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 1 assignment used, quality = 0.00: HD2 ARG 108 + HA GLU 425 far 0 99 0 - 6.7-74.3 Violated in 20 structures by 133.76 A. 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 3 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 5 68 8 - 4.7-11.8 HA PRO 58 - QG GLU 125 far 0 81 0 - 9.5-19.8 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 5 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HA THR 56 - HB3 GLU 53 far 4 83 5 - 4.6-9.0 HA2 GLY 57 - HB3 GLU 53 far 4 71 5 - 2.6-9.3 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 6.0-11.9 HA ALA 117 - HB3 GLU 53 far 0 99 0 - 9.4-17.4 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 6 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 67 + QB ARG 70 OK 44 64 85 81 2.3-5.9 2593/3.2=26, 2596/2.5=22, 2481/4.0=21, 2591/3.2=19...(10) HA THR 56 - HB2 GLU 53 far 10 83 13 - 4.2-7.6 HA2 GLY 57 - HB2 GLU 53 far 4 71 5 - 3.6-8.9 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 7.1-11.2 HA3 GLY 39 - QB ARG 70 far 0 62 0 - 7.7-13.8 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 10 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 86 - HA ALA 417 far 0 65 0 - 6.6-75.1 HB ILE 100 - HA ALA 117 far 0 70 0 - 7.3-10.6 HB ILE 100 - HA ALA 417 far 0 70 0 - 7.7-88.6 HG LEU 86 - HA ALA 417 far 0 89 0 - 8.0-72.8 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 8.2-13.7 HB2 ARG 108 - HA ALA 117 far 0 62 0 - 8.4-15.3 HB2 ARG 108 - HA ALA 417 far 0 62 0 - 8.6-90.5 HB ILE 100 - HA GLU 353 far 0 73 0 - 8.7-86.9 HB3 GLU 53 - HA ALA 117 far 0 99 0 - 9.4-17.4 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 2.0-2.1 1521=95, 2.0/1522=30, 1497/3.0=24, 1530/3.0=21...(8) Violated in 0 structures by 0.00 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 2.0-3.6 1530=83, 1521/3.0=82, 1497/1.8=74, ~1522=38...(8) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB2 ASP 37 far 0 78 0 - 4.5-15.6 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 3 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 - 5.5-19.8 HD3 ARG 78 - HB3 ASP 37 far 0 93 0 - 9.2-25.7 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.81: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.2 2.0/1476=92, ~1497=71, ~1475=67, ~1529=67...(12) HB3 PRO 38 + HB3 ASP 37 OK 45 99 45 100 5.7-6.9 2.9/1476=81, ~1497=58, ~1529=55, ~1522=52...(12) HB2 GLU 41 - HB3 ASP 37 far 8 81 10 - 2.2-12.2 Violated in 4 structures by 0.02 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 41 + HB3 ASP 37 far 14 95 15 - 2.5-10.9 HG3 GLU 76 + HB3 ASP 37 far 0 85 0 - 7.1-27.5 HB2 LEU 87 + HB3 ASP 37 far 0 73 0 - 9.4-22.0 HB2 GLN 64 + HB3 ASP 37 far 0 83 0 - 9.7-25.2 Violated in 17 structures by 3.19 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.26: HA ALA 117 + HB3 ASP 120 OK 26 97 28 96 3.9-5.6 1492/1.8=71, 3899=53, ~1490=34, 625/1494=32...(6) HA2 GLY 57 - HB3 ASP 120 lone 3 76 48 10 3.9-9.6 5.6/1486=9 HA THR 56 - HB3 ASP 120 far 0 78 0 - 7.3-12.9 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 9.0-14.0 HA GLU 53 - HB3 ASP 120 far 0 100 0 - 9.1-13.5 Violated in 20 structures by 1.67 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 2 out of 5 assignments used, quality = 0.89: HB VAL 119 + HB3 ASP 120 OK 77 81 98 98 3.9-5.1 2.1/1488=53, 4.3/1494=50, 1489/1.8=43, ~1491=37...(9) HG2 PRO 58 + HB3 ASP 120 OK 53 96 85 66 2.2-5.8 1489/1.8=31, 1536=16, 805/1494=16, 1755/1488=13...(8) QG GLU 54 - HB3 ASP 120 far 0 92 0 - 5.6-10.1 HB VAL 119 - HB3 ASP 420 far 0 81 0 - 8.8-86.7 HG3 GLU 113 - HB3 ASP 420 far 0 71 0 - 9.1-82.6 Violated in 6 structures by 0.15 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 117 + HB3 ASP 120 far 10 100 10 - 3.8-6.7 HB2 LEU 96 + HB3 ASP 120 far 0 68 0 - 6.1-12.7 QG ARG 108 + HB3 ASP 420 far 0 97 0 - 8.1-67.5 QB ALA 117 + HB3 ASP 420 far 0 100 0 - 8.3-58.8 QG ARG 108 + HB3 ASP 120 far 0 97 0 - 9.7-18.4 Violated in 20 structures by 1.74 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 119 + HB3 ASP 120 OK 96 96 100 100 2.7-5.2 1491/1.8=76, 806/1494=74, 1761/3.0=72, 2.1/1486=52...(11) QG2 VAL 119 - HB3 ASP 420 far 0 96 0 - 9.1-55.1 Violated in 2 structures by 0.05 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 2 out of 8 assignments used, quality = 0.95: HB VAL 119 + HB2 ASP 120 OK 86 90 98 98 4.1-5.4 3968/1496=51, 2.1/1491=50, 1486/1.8=44, ~1488=39...(9) HG2 PRO 58 + HB2 ASP 120 OK 61 99 93 67 2.2-6.5 1486/1.8=31, 805/1496=18, 1291/1289=16, 1755/1491=15...(7) HG2 PRO 97 - HB2 ASP 120 far 0 57 0 - 6.5-15.1 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 7.1-11.3 HG2 PRO 97 - HB2 ASP 420 far 0 57 0 - 8.1-87.2 HB VAL 119 - HB2 ASP 420 far 0 90 0 - 9.0-86.4 HG3 GLU 113 - HB2 ASP 420 far 0 57 0 - 9.8-82.4 HG3 GLU 114 - HB2 ASP 120 far 0 90 0 - 9.9-14.0 Violated in 7 structures by 0.10 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 117 + HB2 ASP 120 OK 99 100 100 100 4.2-5.3 2.1/1492=88, ~3899=62, ~1485=56, 1320/1495=49...(8) HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 6.8-12.8 QB ALA 117 - HB2 ASP 420 far 0 100 0 - 8.5-58.5 QG ARG 108 - HB2 ASP 420 far 0 97 0 - 9.4-67.3 QG ARG 108 - HB2 ASP 120 far 0 97 0 - 9.5-17.7 Violated in 19 structures by 0.56 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.96: QG2 VAL 119 + HB2 ASP 120 OK 96 96 100 100 2.7-5.4 1488/1.8=83, 1761/3.0=76, 3981/1496=73, 2.1/1489=54...(13) QG2 VAL 119 - HB2 ASP 420 far 0 96 0 - 9.3-54.8 QD2 LEU 87 - HB2 ASP 420 far 0 60 0 - 9.4-44.4 Violated in 6 structures by 0.08 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.95: HA ALA 117 + HB2 ASP 120 OK 95 97 100 98 3.2-4.1 3899/1.8=70, 3900=65, 2.1/1490=50, 625/1496=31...(6) HA2 GLY 57 - HB2 ASP 120 far 8 76 10 - 4.1-9.7 HA THR 56 - HB2 ASP 120 far 0 78 0 - 7.8-13.9 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 9.1-14.0 Violated in 11 structures by 0.15 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.99: H GLY 121 + HB3 ASP 120 OK 99 100 100 99 3.2-4.4 1495/1.8=74, 4.3=71, 597/1494=63, 592/1323=37...(10) H VAL 104 - HB3 ASP 120 far 0 100 0 - 7.2-12.2 H GLY 128 - HB3 ASP 120 far 0 60 0 - 8.3-19.3 H VAL 104 - HB3 ASP 420 far 0 100 0 - 9.0-88.2 H ALA 115 - HB3 ASP 120 far 0 78 0 - 9.3-12.0 Violated in 20 structures by 0.49 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.97: H ASP 120 + HB3 ASP 120 OK 97 99 100 98 2.7-3.0 804/1.8=73, 4.0=53, 597/1493=38, 806/1488=24...(11) H ALA 55 - HB3 ASP 120 far 0 100 0 - 8.5-13.5 Violated in 0 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.99: H GLY 121 + HB2 ASP 120 OK 99 100 100 99 3.0-3.4 1493/1.8=75, 4.3=72, 597/1496=60, 1320/1490=32...(11) H VAL 104 - HB2 ASP 120 far 0 100 0 - 7.7-12.3 H VAL 104 - HB2 ASP 420 far 0 100 0 - 8.1-87.8 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.6-10.8 H ALA 115 - HB2 ASP 420 far 0 78 0 - 8.9-85.3 H GLY 128 - HB2 ASP 120 far 0 60 0 - 9.2-19.1 Violated in 0 structures by 0.00 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.94: H ASP 120 + HB2 ASP 120 OK 94 96 100 99 2.1-2.4 1494/1.8=73, 804=65, 597/1495=39, 3981/1491=24...(12) Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 1.9-3.2 1529=81, 1475/3.0=81, 1530/1.8=68, ~1522=35...(9) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.92: HB3 PRO 38 + HB2 ASP 37 OK 77 99 78 100 5.3-6.1 2.9/1497=74, ~1476=49, ~1530=48, ~1522=44...(14) QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.6-4.6 2.0/1497=87, ~1476=61, ~1530=59, ~1475=58...(14) HB2 GLU 41 - HB2 ASP 37 poor 16 81 20 - 3.8-10.5 QB PRO 75 - HB2 ASP 37 far 0 90 0 - 9.8-20.7 Violated in 2 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; 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 1.9-3.8 1555=96, 1.8/1556=79, 1506/1.8=70, 641/3.0=48...(20) Violated in 4 structures by 0.02 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.1-5.3 2.3/1556=97, 2.3/1501=95, ~1557=71, ~1505=70...(22) HB2 PRO 38 + HA2 GLY 39 OK 95 96 100 100 5.4-6.1 5.4=69, 1.8/1503=57, 1517/1504=50, ~640=44...(13) HG3 GLU 76 - HA2 GLY 39 far 0 100 0 - 9.6-26.3 Violated in 5 structures by 0.03 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 2 out of 3 assignments used, quality = 1.00: HB3 PRO 38 + HA2 GLY 39 OK 100 100 100 100 3.7-4.9 5.4=63, 1509/1.8=46, ~640=41, 1.8/1502=38...(16) HB2 GLU 41 + HA2 GLY 39 OK 44 68 73 89 3.8-7.4 5.7/1504=38, 5.8/1511=33, 736/6.6=25, 8.2/1501=18...(10) QB PRO 75 - HA2 GLY 39 far 0 97 0 - 6.5-20.8 Violated in 0 structures by 0.00 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 42 + HA2 GLY 39 OK 94 100 95 99 3.7-6.0 1510/1.8=72, 646/3.0=57, 1526/5.7=37, 1517/5.4=35...(12) Violated in 15 structures by 0.66 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 1.9-3.7 3.7=85, 1.8/1506=71, 1556/1.8=65, ~1501=47...(18) Violated in 5 structures by 0.03 A. Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HA3 GLY 39 OK 99 99 100 100 1.9-4.0 1554=98, 1501/1.8=74, 1.8/1557=74, ~1556=52...(17) Violated in 5 structures by 0.10 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-5.5 2.9/1505=91, 2.9/1506=91, 1511/1.8=77, 5.5=75...(18) HB3 TRP 72 - HA3 GLY 39 poor 9 87 25 42 4.7-16.5 10/4.8=13, 1552/1557=11, 1550/1554=9, 1538/5.6=7...(6) HA ARG 44 - HA3 GLY 39 far 2 96 3 - 4.1-11.7 Violated in 6 structures by 0.12 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.1-5.7 2.3/1505=95, 2.3/1506=95, ~1556=76, ~1501=72...(19) HB2 PRO 38 + HA3 GLY 39 OK 52 100 53 100 5.5-6.5 5.4=72, 1517/1510=51, 1.8/1509=49, ~640=45...(14) HG3 GLU 76 - HA3 GLY 39 far 0 93 0 - 8.0-26.4 HG3 GLU 67 - HA3 GLY 39 far 0 90 0 - 9.9-20.4 Violated in 6 structures by 0.04 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 2 out of 4 assignments used, quality = 1.00: HB3 PRO 38 + HA3 GLY 39 OK 99 100 100 99 4.0-5.6 5.4=57, 1503/1.8=51, ~640=38, ~1534=32...(16) HG3 PRO 40 + HA3 GLY 39 OK 57 60 95 100 4.1-5.9 2.3/1505=89, 2.3/1506=89, ~1556=67, ~1501=63...(18) HB2 GLU 41 - HA3 GLY 39 poor 19 57 40 85 4.4-7.2 5.7/1510=34, 5.8/1507=28, 1503/1.8=22, 736/6.6=20...(9) QB PRO 75 - HA3 GLY 39 far 0 99 0 - 7.9-20.5 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 2 assignments used, quality = 0.94: QB ALA 42 + HA3 GLY 39 OK 94 100 95 99 3.4-5.9 1504/1.8=83, 646/3.0=62, 1526/5.7=41, 1517/5.4=38...(12) Violated in 17 structures by 0.55 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.5-5.4 2.9/1556=96, 2.9/1501=94, 5.5=81, 1507/1.8=77...(21) HB3 TRP 72 - HA2 GLY 39 poor 20 87 23 - 3.8-16.6 HA ARG 44 - HA2 GLY 39 far 2 96 3 - 3.6-11.4 HD3 ARG 78 - HA2 GLY 39 far 0 65 0 - 9.1-25.3 Violated in 7 structures by 0.04 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.78: H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.3-2.9 3.0=100 H CYS 69 - HA3 GLY 39 far 0 96 0 - 9.3-15.6 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 2 assignments used, quality = 0.78: H GLY 39 + HA2 GLY 39 OK 78 78 100 100 2.4-3.0 3.0=100 H CYS 69 - HA2 GLY 39 far 0 96 0 - 9.6-16.0 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 2 assignments used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.4-3.0 3.0=100 H CYS 69 - HA2 GLY 39 far 0 90 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.75: QB ALA 42 + HB2 PRO 38 OK 75 99 78 97 2.9-9.0 1526/2.2=84, 646/3.9=49, 1504/5.4=36, 1510/5.4=35 Violated in 15 structures by 0.99 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 68 + HB2 PRO 38 far 0 97 0 - 6.5-15.5 Violated in 20 structures by 6.27 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.21 A): 1 out of 13 assignments used, quality = 0.97: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 - HB2 PRO 112 poor 19 87 28 78 3.2-8.3 ~1129=19, ~3813=17, ~3811=17, ~3758=14...(13) HA GLN 59 - HB2 PRO 112 far 7 70 10 - 3.6-11.8 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 4.7-11.0 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 4.9-86.3 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 5.2-15.0 HA ALA 116 - HB2 PRO 412 far 0 78 0 - 5.5-84.6 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 6.2-15.6 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.0-9.3 HA GLN 82 - HB2 PRO 412 far 0 75 0 - 7.3-88.6 HA ALA 115 - HB2 PRO 412 far 0 87 0 - 8.3-83.4 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 8.9-88.7 HA LEU 89 - HB2 PRO 412 far 0 87 0 - 9.3-90.4 Violated in 20 structures by 0.33 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 HA CYS 49 - QD PRO 38 far 2 99 3 - 3.9-19.5 HA LEU 87 - QD PRO 38 far 0 63 0 - 7.7-18.7 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-2.1 1475=100, 1522/2.0=32, 3.0/1497=25, 3.0/1476=23...(8) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 37 + QG PRO 38 OK 99 100 100 100 3.9-4.0 1475/2.0=95, 4.8/3=39, 5.2=38, ~1497=33...(13) Violated in 20 structures by 0.18 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 7 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 - QG PRO 38 far 2 99 3 - 2.4-19.0 HA CYS 49 - HG LEU 68 far 0 98 0 - 5.4-11.4 HA LEU 87 - QG PRO 38 far 0 63 0 - 6.5-18.8 HA LEU 87 - HG LEU 68 far 0 61 0 - 6.8-16.2 HA ALA 95 - HG LEU 68 far 0 66 0 - 7.3-25.3 HA PRO 38 - HG LEU 68 far 0 99 0 - 7.9-17.8 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 6 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 poor 11 90 28 44 1.8-7.8 2485/2.1=34, 166/2.1=13, 966/2528=2 HA LEU 89 - HG LEU 68 far 0 99 0 - 6.7-19.7 QD PRO 38 - HG LEU 68 far 0 99 0 - 8.4-15.0 HA GLN 82 - QG PRO 38 far 0 83 0 - 9.5-22.4 HA LEU 65 - QG PRO 38 far 0 92 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 1 out of 10 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 far 15 97 15 - 2.0-8.2 HG2 PRO 40 - QG PRO 38 far 5 100 5 - 3.2-8.9 HB2 GLN 64 - HG LEU 68 far 0 79 0 - 4.7-11.1 HG2 PRO 40 - HG LEU 68 far 0 99 0 - 6.9-13.2 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 7.4-19.0 HB2 LEU 89 - HG LEU 68 far 0 99 0 - 8.3-19.3 HG3 GLU 85 - QG PRO 38 far 0 100 0 - 8.3-22.5 HG3 GLU 76 - QG PRO 38 far 0 78 0 - 8.8-24.9 HB2 PRO 38 - HG LEU 68 far 0 99 0 - 9.0-18.7 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 4 assignments used, quality = 0.62: QB ALA 42 + QG PRO 38 OK 62 100 75 83 2.0-7.4 1517/2.2=55, 646/4.8=30, 1504/5.7=25, 1510/5.7=24 QB ALA 42 - HG LEU 68 far 0 99 0 - 6.0-9.1 Violated in 13 structures by 0.80 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 11 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-2.9 3.0=100 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 5.4-10.4 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 6.1-12.2 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 6.2-14.4 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.8-11.1 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 7.6-11.5 HB3 ARG 78 - QG PRO 38 far 0 100 0 - 7.6-23.0 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 8.7-18.2 HB3 LYS 80 - QG PRO 338 far 0 65 0 - 9.2-57.0 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 1 out of 17 assignments used, quality = 0.87: QB ALA 43 + HG LEU 68 OK 87 99 95 92 2.5-6.4 1633/2.1=68, ~1582=38, 37/3.7=17, ~809=17...(8) QB ALA 43 - QG PRO 38 far 17 100 18 - 3.9-9.2 QG ARG 48 - HG LEU 68 far 5 98 5 - 2.0-10.8 QG ARG 48 - QG PRO 38 far 2 99 3 - 4.0-15.8 QB ALA 95 - HG LEU 68 far 2 99 3 - 5.2-21.3 QG ARG 66 - HG LEU 68 far 2 79 3 - 5.3-9.1 HG LEU 45 - QG PRO 38 far 0 100 0 - 5.9-12.7 HG LEU 45 - HG LEU 68 far 0 99 0 - 6.1-12.8 QG ARG 74 - QG PRO 38 far 0 68 0 - 6.2-18.5 QB ALA 95 - HG LEU 368 far 0 99 0 - 7.5-51.8 QB ALA 95 - QG PRO 38 far 0 100 0 - 8.0-25.0 HG2 LYS 80 - QG PRO 38 far 0 97 0 - 8.9-23.1 HG2 LYS 80 - QG PRO 338 far 0 97 0 - 9.0-58.8 QG ARG 74 - HG LEU 68 far 0 66 0 - 9.6-15.2 HG2 LYS 80 - HG LEU 68 far 0 96 0 - 9.8-21.3 Violated in 14 structures by 0.39 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 1.9-3.2 1497=100, 3.0/1475=88, 1.8/1476=78, ~1522=41...(9) HB3 TRP 72 - QD PRO 38 far 2 71 3 - 4.5-16.2 HD3 ARG 78 - QD PRO 38 far 0 90 0 - 7.1-24.2 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 5 assignments used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 2.0-3.6 1476=91, 3.0/1475=87, 1.8/1497=83, ~1522=41...(8) HD3 ARG 44 - QD PRO 38 far 2 89 3 - 5.4-14.2 HB3 PHE 50 - QD PRO 38 far 0 97 0 - 7.9-19.3 HG2 MET 83 - QD PRO 38 far 0 57 0 - 8.6-19.5 HB2 CYS 69 - QD PRO 38 far 0 73 0 - 8.9-16.8 Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 5 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 5 100 5 - 2.2-8.6 HG3 GLU 76 - QD PRO 38 far 0 78 0 - 8.2-24.9 HG3 GLU 67 - QD PRO 38 far 0 99 0 - 8.6-18.8 HG3 GLU 85 - QD PRO 38 far 0 100 0 - 9.6-21.7 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 3 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 4.4-9.9 HG LEU 68 - QD PRO 38 far 0 99 0 - 8.4-15.0 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.9 3.0=100 H CYS 69 - HA3 GLY 39 far 0 90 0 - 9.3-15.6 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 2 assignments used, quality = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.6-3.8 5.0=85, 645/2.0=54, 643/1476=49, 642/4.4=48...(13) H CYS 69 - QD PRO 38 far 0 99 0 - 8.6-16.4 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 8 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 poor 8 60 48 30 1.8-11.0 1628/1629=12, 7.6/1567=11, 5.2/227=5, 6.4/230=3 QB GLU 67 - QB PRO 40 far 2 97 3 - 2.9-11.4 QB PRO 75 - QB PRO 40 far 2 76 3 - 4.0-15.6 QG GLU 90 - QB PRO 340 far 0 63 0 - 6.2-44.7 QG GLU 90 - QB PRO 40 far 0 63 0 - 6.2-15.7 HB3 GLN 64 - QB PRO 40 far 0 60 0 - 7.6-17.1 QB GLU 85 - QB PRO 40 far 0 97 0 - 8.2-14.4 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 2 out of 5 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 + HG2 PRO 58 OK 33 81 70 59 2.2-5.8 1.8/1489=23, 1486=20, 1494/805=14, 1488/1755=11...(7) HB3 TRP 72 - HG2 PRO 40 poor 14 73 33 58 1.8-14.5 3.9/221=31, ~230=10, 1538/1.8=9, 10/1547=7...(8) HA ARG 44 - HG2 PRO 40 far 0 99 0 - 6.0-9.8 HG2 GLN 64 - HG2 PRO 58 far 0 93 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 1538 from c13no.peaks (2.74, 2.11, 27.95 ppm; 3.65 A): 1 out of 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 poor 15 73 33 63 2.5-14.8 3.9/222=39, ~230=11, 10/1546=8, ~227=8...(8) HA ARG 44 - HG3 PRO 40 far 0 99 0 - 5.6-10.8 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 9 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 5.7-7.0 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 5.9-10.8 HG3 GLU 67 - HG3 PRO 40 far 0 89 0 - 6.2-17.7 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 6.2-23.2 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 6.5-15.2 QG GLU 54 - HG3 PRO 398 far 0 65 0 - 7.4-73.2 HG3 GLU 85 - HG3 PRO 40 far 0 96 0 - 8.1-18.8 HB VAL 119 - HG3 PRO 98 far 0 68 0 - 8.9-17.0 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 3 assignments used, quality = 0.99: HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 126 - HG2 PRO 58 far 0 64 0 - 8.9-19.1 HA VAL 88 - HG2 PRO 40 far 0 97 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 5.3-7.7 HA ARG 48 - HG2 PRO 40 far 0 90 0 - 5.5-15.4 HA GLU 81 - HG2 PRO 40 far 0 89 0 - 8.2-18.5 QA GLY 128 - HG2 PRO 58 far 0 94 0 - 8.9-21.4 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 2 assignments used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 HA VAL 88 - HG3 PRO 40 far 0 90 0 - 9.6-18.8 Violated in 0 structures by 0.00 A. Peak 1545 from c13no.peaks (3.85, 2.11, 27.95 ppm; 2.95 A): 2 out of 8 assignments used, quality = 1.00: HD2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 57 57 100 100 2.3-2.3 2.3=100 HA ARG 48 - HG3 PRO 40 far 0 90 0 - 5.4-16.3 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 6.4-25.3 HA GLU 81 - HG3 PRO 40 far 0 89 0 - 8.1-19.8 HA GLU 54 - HG3 PRO 98 far 0 51 0 - 9.4-18.3 HA GLU 54 - HG3 PRO 398 far 0 51 0 - 9.9-94.0 HD2 PRO 126 - HG3 PRO 98 far 0 35 0 - 10.0-25.8 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 40 + HG3 PRO 40 OK 98 99 100 99 3.9-4.0 3.8=93, 1547/1.8=71, 51/222=44, 3.5/1562=38 HA HIS 51 - HG3 PRO 98 far 0 44 0 - 9.4-27.4 Violated in 20 structures by 0.26 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-4.0 3.8=99, 1546/1.8=76, 3.5/1566=34, 4.8/1508=19...(6) Violated in 20 structures by 0.02 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 48 - HD3 PRO 40 far 0 90 0 - 4.5-16.5 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 4.60 A): 2 out of 3 assignments used, quality = 0.68: HB2 ASP 37 + HD3 PRO 40 OK 59 76 85 92 2.6-8.1 1552/1.8=60, 642/641=50, 7.8/1501=21, 7.8/1554=21...(7) HB3 TRP 72 + HD3 PRO 40 OK 21 99 38 55 4.0-15.5 1552/1.8=26, ~230=15, ~227=11, 730/1558=7...(9) HD3 ARG 78 - HD3 PRO 40 far 0 100 0 - 7.7-23.2 Violated in 13 structures by 0.37 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 5.1-8.7 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 6.3-25.3 HG3 GLU 67 - HD3 PRO 40 far 0 89 0 - 7.4-18.5 HG3 GLU 85 - HD3 PRO 40 far 0 96 0 - 9.5-19.9 Violated in 0 structures by 0.00 A. Peak 1552 from c13no.peaks (2.77, 3.85, 50.93 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.35: HB2 ASP 37 + HD2 PRO 40 OK 35 76 55 84 3.4-8.1 1550/1.8=50, 642/1561=35, 7.8/1556=16, 7.8/1557=16...(7) HB3 TRP 72 - HD2 PRO 40 poor 15 99 35 43 3.2-15.9 1550/1.8=17, ~230=12, ~227=9, 730/1560=6...(7) QB TYR 52 - HD3 PRO 98 far 2 87 3 - 5.6-20.4 QB TYR 52 - HD3 PRO 398 far 0 87 0 - 6.2-66.7 HD3 ARG 78 - HD2 PRO 40 far 0 100 0 - 7.5-24.3 Violated in 17 structures by 1.20 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 15 assignments used, quality = 0.96: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-3.0 2.3=100 QG GLU 125 + HD2 PRO 126 OK 31 48 88 74 2.1-5.0 4.5=37, 3.4/4083=26, ~4082=23, 4068/2.2=9...(7) HG2 PRO 97 - HD3 PRO 98 far 7 97 8 - 4.3-5.1 HB2 PRO 38 - HD2 PRO 40 far 5 95 5 - 4.1-8.4 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 4.9-15.7 QG GLU 54 - HD3 PRO 398 far 0 85 0 - 5.5-72.7 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 7.2-16.7 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 8.0-24.9 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 8.2-19.9 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 8.3-21.0 HG3 GLU 67 - HD2 PRO 40 far 0 68 0 - 8.7-19.4 HB VAL 119 - HD2 PRO 126 far 0 71 0 - 8.7-16.6 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 9.2-19.8 HG2 PRO 97 - HD2 PRO 426 far 0 75 0 - 9.4-78.6 QB GLN 107 - HD2 PRO 426 far 0 58 0 - 9.9-59.3 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 4 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-4.0 1506=99, 1.8/1501=75, 1557/1.8=74, ~1556=52...(17) HA GLU 67 - HD3 PRO 40 far 0 100 0 - 6.2-17.9 HA LEU 86 - HD3 PRO 40 far 0 73 0 - 8.2-18.3 HA GLU 76 - HD3 PRO 40 far 0 81 0 - 8.5-22.7 Violated in 5 structures by 0.09 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.8 1501=100, 1556/1.8=80, 1.8/1554=72, 3.0/641=49...(19) HA LEU 68 - HD3 PRO 40 far 0 100 0 - 6.7-14.9 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 6.9-9.5 HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.3-8.8 Violated in 3 structures by 0.01 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 7 assignments used, quality = 1.00: HA2 GLY 39 + HD2 PRO 40 OK 100 100 100 100 1.9-3.8 3.7=65, 1.8/1557=63, 1501/1.8=62, ~1506=39...(18) HA ALA 43 - HD2 PRO 40 far 0 85 0 - 5.5-9.7 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 5.9-8.7 HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.5-6.7 HA LEU 68 - HD2 PRO 40 far 0 100 0 - 6.9-15.8 HD2 PRO 58 - HD2 PRO 126 far 0 46 0 - 8.6-19.1 HD2 PRO 58 - HD3 PRO 98 far 0 66 0 - 9.4-14.9 Violated in 6 structures by 0.12 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 9 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 1.9-3.7 3.7=82, 1.8/1556=79, 1554/1.8=69, ~1501=46...(18) HA GLU 53 - HD3 PRO 98 far 0 87 0 - 6.5-22.6 HA GLU 67 - HD2 PRO 40 far 0 99 0 - 6.8-18.9 HA2 GLY 57 - HD2 PRO 126 far 0 71 0 - 7.3-20.5 HA GLU 53 - HD3 PRO 398 far 0 87 0 - 7.9-90.5 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 7.9-14.6 HA GLU 76 - HD2 PRO 40 far 0 71 0 - 8.2-22.1 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 8.4-18.0 HA LEU 86 - HD2 PRO 40 far 0 63 0 - 9.2-18.9 Violated in 5 structures by 0.04 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.92: H GLU 41 + HD3 PRO 40 OK 92 92 100 100 2.6-3.9 1560/1.8=79, 1562/2.3=74, 5.6=59, 1566/2.3=56...(13) H LEU 73 - HD3 PRO 40 far 5 93 5 - 4.7-17.3 H ARG 70 - HD3 PRO 40 far 0 90 0 - 8.5-14.9 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 2.1-4.6 641=98, 3.0/1501=85, 3.0/1554=84, 1561/1.8=79...(19) H CYS 69 - HD3 PRO 40 far 0 100 0 - 9.1-15.1 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 9 assignments used, quality = 0.92: H GLU 41 + HD2 PRO 40 OK 92 92 100 100 2.6-3.9 1558/1.8=79, 1562/2.3=74, 5.6=60, 1566/2.3=57...(13) H ARG 124 - HD2 PRO 126 poor 15 48 30 - 4.0-7.8 H LEU 73 - HD2 PRO 40 far 7 93 8 - 5.4-16.9 H GLY 121 - HD2 PRO 126 far 2 68 3 - 6.1-13.7 H ARG 124 - HD3 PRO 98 far 0 68 0 - 7.4-20.7 H ARG 70 - HD2 PRO 40 far 0 90 0 - 8.4-14.3 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.5-10.5 H GLY 121 - HD3 PRO 398 far 0 91 0 - 9.8-86.3 H VAL 104 - HD2 PRO 126 far 0 68 0 - 9.9-18.9 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 1.5-4.8 641/1.8=93, 4.8=91, 3.0/1556=89, 3.0/1557=85...(20) H CYS 69 - HD2 PRO 40 far 0 100 0 - 8.9-15.8 H GLN 105 - HD3 PRO 98 far 0 94 0 - 9.7-11.9 Violated in 7 structures by 0.06 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 1.7-4.4 5.0=76, 3.5/1546=71, 1558/2.3=70, 1560/2.3=69...(12) H LEU 73 - HG3 PRO 40 far 14 83 18 - 4.4-15.4 H ARG 70 - HG3 PRO 40 far 0 97 0 - 6.3-13.2 H VAL 104 - HG3 PRO 98 far 0 66 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A): 0 out of 4 assignments used, quality = 0.00: H GLN 101 - HG3 PRO 98 poor 18 58 38 82 5.5-6.7 3438/1082=60, 453/5.0=36, 231/7.5=12, 1130/7.2=10 H LEU 68 - HG3 PRO 40 far 2 100 3 - 5.9-14.4 H GLY 127 - HG3 PRO 98 far 0 47 0 - 7.7-24.9 H SER 79 - HG3 PRO 40 far 0 57 0 - 7.8-18.6 Violated in 20 structures by 1.57 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 58 far 0 92 0 - 9.7-12.4 Violated in 20 structures by 6.14 A. Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 2 out of 8 assignments used, quality = 1.00: H GLU 41 + HG2 PRO 40 OK 100 100 100 100 2.0-3.7 1562/1.8=73, 5.0=69, 3.5/1547=67, 1558/2.3=60...(13) H GLY 121 + HG2 PRO 58 OK 24 99 33 75 4.2-7.5 597/805=27, 1495/1489=24, 1493/1486=22, 1317=19...(7) H LEU 73 - HG2 PRO 40 far 10 68 15 - 4.8-14.6 H ALA 115 - HG2 PRO 58 far 2 83 3 - 5.7-9.3 H ALA 115 - HG2 PRO 358 far 2 83 3 - 5.7-88.9 H ARG 70 - HG2 PRO 40 far 0 100 0 - 6.2-12.2 H VAL 104 - HG2 PRO 358 far 0 99 0 - 7.8-90.3 H VAL 104 - HG2 PRO 58 far 0 99 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.87: HD1 TRP 72 + QB PRO 40 OK 87 99 88 100 1.8-12.2 221/2.2=94, 51/2.2=91, 222/2.2=83, 52/5.1=42...(13) HZ PHE 47 - QB PRO 40 far 2 100 3 - 6.1-13.2 H LEU 86 - QB PRO 40 far 0 99 0 - 6.4-14.4 Violated in 7 structures by 0.57 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 2.2-3.6 3.6=100 H ARG 70 - QB PRO 40 far 2 100 3 - 5.3-10.5 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 6 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.2-2.8 3.0=100 QE MET 83 - HG3 GLU 41 far 2 78 3 - 4.2-15.5 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 6.7-14.4 HG LEU 86 - HG3 GLU 41 far 0 97 0 - 8.1-19.1 HG LEU 87 - HG3 GLU 41 far 0 95 0 - 8.7-19.7 HB3 ARG 74 - HG3 GLU 41 far 0 100 0 - 9.6-21.7 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 4 assignments used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.0-4.2 4.0=100 HA SER 79 - HG3 GLU 41 far 0 81 0 - 7.5-22.4 HA LEU 87 - HG3 GLU 41 far 0 60 0 - 8.4-20.4 HB2 SER 79 - HG3 GLU 41 far 0 81 0 - 10.0-22.1 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 2.0-4.2 4.0=100 HA SER 79 - HG2 GLU 41 far 0 81 0 - 8.6-21.6 HA LEU 87 - HG2 GLU 41 far 0 60 0 - 9.3-19.7 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 4 assignments used, quality = 0.99: H ARG 46 + HA ALA 43 OK 96 100 98 99 2.7-4.2 127/3.6=47, 664/1584=45, 668/1582=37, 1872/1875=33...(12) H ARG 46 + HA ALA 42 OK 79 95 90 93 3.6-6.6 669/1948=49, 665/1583=47, 126/680=27, 127/6.8=19...(9) H LEU 87 - HA ALA 43 far 2 76 3 - 4.7-16.5 H LEU 87 - HA ALA 42 far 0 68 0 - 7.1-18.2 Violated in 1 structures by 0.16 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 7 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.8-2.9 2.9=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.7-2.9 3.0=100 H ALA 43 + HA ALA 42 OK 80 83 100 97 3.4-3.6 3.6=73, 698/2.1=59, 129/5.4=15, 1654/5.0=14...(16) HE21 GLN 71 - HA ALA 43 far 5 97 5 - 4.3-11.0 H ALA 42 - HA ALA 43 far 2 100 3 - 4.5-5.4 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 7.1-14.9 H GLU 85 - HA ALA 43 far 0 100 0 - 8.6-19.5 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 = 0.96: H LEU 45 + HA ALA 43 OK 83 87 98 98 3.3-4.9 124/3.6=51, 680=46, 4.0/1875=38, 4.0/1868=36...(13) H LEU 45 + HA ALA 42 OK 75 79 98 98 3.2-4.5 4.0/1583=52, 4.4/1948=51, 680=41, 130/5.4=27...(13) Violated in 2 structures by 0.10 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 3.4-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 64 66 98 99 3.1-5.5 121/3.6=64, 579/2.9=63, 134=43, 1655/5.0=39...(15) 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 7 assignments used, quality = 0.93: QD ARG 46 + HA ALA 43 OK 79 84 98 96 1.9-4.3 2.2/1584=54, ~1627=51, 694/3.0=43, 712/3.6=26...(9) QD ARG 46 + HA ALA 42 OK 66 92 83 87 2.9-7.0 694/3.6=39, 1797/2.1=38, 2.2/1584=23, 682/680=18...(8) HD2 ARG 70 - HA ALA 43 far 0 90 0 - 7.3-14.5 HD2 ARG 70 - HA ALA 42 far 0 97 0 - 7.6-17.7 HB2 PHE 50 - HA ALA 43 far 0 75 0 - 7.6-11.6 HA LEU 73 - HA ALA 42 far 0 100 0 - 7.7-15.0 HA LEU 73 - HA ALA 43 far 0 95 0 - 8.2-13.1 Violated in 1 structures by 0.20 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.89: QD1 LEU 45 + HA ALA 42 OK 89 94 95 100 1.9-5.8 1948=98, 3.1/1583=52, 688/680=19, 1951/2.9=19...(10) QD1 LEU 45 - HA ALA 43 far 7 99 8 - 4.4-6.9 QD1 LEU 89 - HA ALA 43 far 0 97 0 - 9.6-18.4 Violated in 7 structures by 0.32 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 7 assignments used, quality = 0.89: QD2 LEU 68 + HA ALA 43 OK 89 100 90 99 2.2-6.2 2504/2.1=90, ~1528=52, 2505/1584=41, 809=27...(11) QD2 LEU 87 - HA ALA 43 far 8 60 13 - 4.1-13.0 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 5.8-9.9 QD2 LEU 87 - HA ALA 42 far 0 53 0 - 6.1-14.7 HG LEU 65 - HA ALA 43 far 0 99 0 - 9.0-13.1 Violated in 4 structures by 0.30 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 17 assignments used, quality = 0.74: HB2 LEU 45 + HA ALA 42 OK 74 95 90 87 1.8-6.3 3.1/1948=59, 1875/5.4=26, 685/680=20, 665/1576=16...(9) HB2 LEU 45 - HA ALA 43 poor 20 100 20 - 4.5-7.0 HB2 LEU 86 - HA ALA 43 far 2 100 3 - 4.2-17.1 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.7-9.0 QB ARG 48 - HA ALA 42 far 0 71 0 - 6.7-10.0 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 6.9-13.1 HG2 ARG 70 - HA ALA 42 far 0 83 0 - 6.9-16.6 HB2 LEU 86 - HA ALA 42 far 0 95 0 - 7.0-20.4 QD LYS 80 - HA ALA 42 far 0 77 0 - 7.1-20.8 QB LEU 84 - HA ALA 43 far 0 100 0 - 7.6-16.9 QD LYS 80 - HA ALA 43 far 0 85 0 - 8.1-19.1 QE MET 83 - HA ALA 42 far 0 87 0 - 8.3-16.9 QB LEU 84 - HA ALA 343 far 0 100 0 - 8.8-62.2 QE MET 83 - HA ALA 43 far 0 95 0 - 9.2-16.5 HG LEU 89 - HA ALA 43 far 0 60 0 - 9.9-22.0 Violated in 9 structures by 0.56 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 2 out of 3 assignments used, quality = 0.92: QB ARG 46 + HA ALA 43 OK 88 99 98 91 1.7-4.2 1627/2.1=50, 2505/1582=33, 2.2/1580=25, 664/1576=25...(8) QB ARG 46 + HA ALA 42 OK 37 93 50 80 4.1-7.6 1627/5.0=23, 5.9/1583=21, 2.2/1580=21, 664/1576=20...(9) HB2 LEU 65 - HA ALA 43 far 0 93 0 - 8.0-12.5 Violated in 1 structures by 0.21 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 8 assignments used, quality = 0.50: HG2 GLU 41 + HA ALA 42 OK 50 66 95 80 4.5-6.6 ~701=44, 7.1=32, 734/6.2=26, 26/6.4=21 HB2 PRO 38 - HA ALA 42 far 6 63 10 - 5.4-11.2 HG2 GLU 41 - HA ALA 43 far 2 73 3 - 5.1-9.6 HG2 PRO 40 - HA ALA 43 far 2 71 3 - 6.2-9.0 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 7.1-12.5 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.4-8.9 HB2 LEU 89 - HA ALA 43 far 0 68 0 - 9.4-21.2 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 9.5-15.2 Violated in 13 structures by 0.24 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 2 out of 9 assignments used, quality = 0.97: QQG VAL 104 + HA ALA 102 OK 95 100 95 100 3.6-5.8 3.5/513=60, 4.7/1587=50, 3593/2.1=48, 3578/5.4=30...(24) QD1 ILE 100 + HA ALA 102 OK 36 99 40 90 5.1-7.7 3489/6.3=26, 3488/3.6=25, 2725/5.9=23, 3501/5.4=17...(19) QD1 LEU 122 - HA ALA 102 far 0 100 0 - 5.9-9.3 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.0-7.5 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.4-11.1 QD1 LEU 122 - HA ALA 402 far 0 100 0 - 6.4-55.7 QD2 LEU 122 - HA ALA 402 far 0 100 0 - 8.3-55.0 QD2 LEU 86 - HA ALA 102 far 0 89 0 - 9.0-19.1 QQG VAL 104 - HA ALA 402 far 0 100 0 - 9.3-41.9 Violated in 9 structures by 0.14 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 9 assignments used, quality = 0.92: QB GLN 105 + HA ALA 102 OK 92 99 98 95 2.0-4.3 1216/513=47, 2.1/1588=30, 4.0/496=28, 4.0/497=25...(12) HG2 PRO 109 - HA ALA 102 far 0 89 0 - 5.7-14.7 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 7.6-10.8 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 8.2-10.1 QB GLN 59 - HA ALA 102 far 0 81 0 - 8.9-18.0 QB GLN 105 - HA ALA 402 far 0 99 0 - 9.0-71.3 QG PRO 126 - HA ALA 402 far 0 81 0 - 9.4-55.1 QG PRO 126 - HA ALA 102 far 0 81 0 - 9.7-20.6 HB3 PRO 58 - HA ALA 102 far 0 93 0 - 10.0-14.1 Violated in 9 structures by 0.26 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 2 out of 6 assignments used, quality = 0.88: QG GLN 105 + HA ALA 102 OK 76 76 100 100 2.6-4.9 2.1/1587=86, 1215/513=56, 2.3/496=56, 2.3/497=49...(11) HG2 GLN 101 + HA ALA 102 OK 52 100 53 100 2.9-6.5 ~4091=45, ~4104=36, 4097/2.1=36, 434/5.4=33...(19) HB2 PRO 98 - HA ALA 102 far 0 78 0 - 6.5-8.8 HG2 GLU 85 - HA ALA 102 far 0 95 0 - 8.7-22.2 HG2 GLU 114 - HA ALA 102 far 0 95 0 - 9.3-17.8 HB2 PRO 58 - HA ALA 402 far 0 90 0 - 9.9-91.0 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 1 assignment used, quality = 0.00: QD ARG 74 + HA ALA 102 far 2 89 3 - 6.2-28.9 Violated in 20 structures by 17.21 A. Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 109 + HA ALA 102 far 0 73 0 - 7.8-13.9 HD2 PRO 109 + HA ALA 402 far 0 73 0 - 8.8-89.9 Violated in 20 structures by 8.08 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.84: HE21 GLN 105 + HA ALA 102 OK 84 99 85 100 2.2-6.8 496=99, 1.7/497=75, 4.0/1587=75, 1223/2.1=70...(14) Violated in 6 structures by 0.24 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 3.4-3.6 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 2 out of 3 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.9 2.9=100 H GLY 106 + HA ALA 102 OK 33 92 40 90 3.2-6.9 4.0/1587=45, 522=34, 4.6/513=34, 4.7/1588=19...(9) H GLY 106 - HA ALA 402 far 0 92 0 - 8.1-91.4 Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.4-4.4 513=98, 1216/1587=77, 1218/2.1=69, 495/3.6=58...(13) Violated in 1 structures by 0.01 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 2.4-5.4 8215/8145=78, 888/882=75, 2.1/1596=75, 8216/8146=72...(22) QD1 LEU 73 - QB ALA 61 far 0 100 0 - 9.7-13.1 Violated in 8 structures by 0.28 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.87: QD1 LEU 62 + QB ALA 61 OK 87 87 100 100 2.6-5.2 2.1/1595=74, 889/882=71, 6.0=42, 2.1/2282=33...(15) Violated in 14 structures by 0.31 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 2.0-5.2 2.1/1598=91, 281/277=68, 272/266=62, 2.1/1599=56...(15) Violated in 5 structures by 0.05 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QB ALA 61 OK 100 100 100 100 2.6-5.1 2.1/1597=51, 284/277=50, 271/266=49, 8289/8145=48...(16) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 6.4-11.9 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 6.7-13.7 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 7.0-32.2 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 9.0-15.8 QD2 LEU 45 - QB ALA 61 far 0 78 0 - 9.9-14.1 Violated in 11 structures by 0.42 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.71: HG LEU 65 + QB ALA 61 OK 59 83 73 99 3.7-6.8 2.1/1598=81, 2.1/1597=63, 270/266=34, 2375/1595=33...(9) QG2 VAL 119 + QB ALA 61 OK 29 93 35 89 4.7-6.8 3974/233=55, 250/244=52, 3977/158=23, 841/1672=13...(8) QD2 LEU 68 - QB ALA 61 far 0 60 0 - 6.1-10.3 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 7.1-13.0 Violated in 16 structures by 0.61 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 2 out of 4 assignments used, quality = 0.95: QG2 THR 56 + QB ALA 61 OK 93 93 100 100 1.6-4.6 1768=68, 894/2.9=50, 236/233=40, 1763/2.1=37...(19) HB3 LEU 62 + QB ALA 61 OK 27 89 33 93 4.1-5.5 4.0/882=45, 3.1/1596=38, 3.1/1595=38, 5.6=26...(11) HG3 GLN 91 - QB ALA 61 far 2 87 3 - 5.0-14.0 HG3 GLN 91 - QB ALA 361 far 0 87 0 - 6.1-54.2 Violated in 1 structures by 0.05 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.26: QB ALA 55 + QB ALA 61 OK 26 97 28 96 3.9-7.3 2112=80, 235/233=38, 1709/8142=26, 247/244=25...(10) QB ALA 115 - QB ALA 61 far 4 87 5 - 4.3-8.4 QB ALA 115 - QB ALA 361 far 0 87 0 - 7.8-31.3 Violated in 20 structures by 1.96 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 100 1.6-4.5 2.1/1665=98, 3.9/233=78, 262/266=71, 4.0/1672=30...(15) HB3 TRP 72 - QB ALA 61 far 0 100 0 - 8.4-16.7 QB PRO 40 - QB ALA 61 far 0 78 0 - 9.8-16.5 Violated in 1 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 3 out of 15 assignments used, quality = 0.98: HD3 PRO 58 + QB ALA 61 OK 85 95 93 98 4.4-5.9 3.6/1605=69, 2161/1665=48, 2160/233=42, 859/1671=32...(12) HA LEU 62 + QB ALA 61 OK 81 81 100 100 3.7-3.9 3.0/882=84, 4.9=66, 3.9/1596=49, 3.9/1595=49...(17) HA GLU 54 + QB ALA 61 OK 45 60 80 93 3.3-6.3 5.0/1601=47, 2183/233=42, 2184/244=34, 6.5/8142=19...(9) HD2 PRO 97 - QB ALA 61 far 11 90 13 - 4.6-15.7 HD2 PRO 97 - QB ALA 361 far 2 90 3 - 4.6-55.9 HA GLU 113 - QB ALA 61 far 0 100 0 - 6.1-10.6 HA ARG 66 - QB ALA 61 far 0 100 0 - 6.8-9.8 HA2 GLY 110 - QB ALA 61 far 0 89 0 - 7.0-14.5 HA GLU 113 - QB ALA 361 far 0 100 0 - 7.2-60.7 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 7.8-13.6 HA3 GLY 94 - QB ALA 61 far 0 93 0 - 7.9-10.6 HA VAL 104 - QB ALA 361 far 0 100 0 - 8.5-55.3 HA3 GLY 94 - QB ALA 361 far 0 93 0 - 8.9-57.4 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 9.8-57.5 HA VAL 104 - QB ALA 61 far 0 100 0 - 9.9-13.6 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 = 0.92: HA GLN 59 + QB ALA 61 OK 84 96 88 100 4.8-6.3 877/882=75, 3.6/1671=62, 5.3/1605=45, 2196/1596=44...(17) HA PHE 92 + QB ALA 61 OK 49 71 73 95 2.8-13.5 84/266=53, 3230/1598=47, 3240/277=38, 3228/1595=27...(9) HA PRO 112 - QB ALA 61 far 5 96 5 - 5.6-13.2 HA PHE 92 - QB ALA 361 far 4 71 5 - 4.3-57.1 HB3 SER 111 - QB ALA 61 far 0 68 0 - 6.7-11.4 HA GLN 91 - QB ALA 61 far 0 100 0 - 6.9-11.7 HA PRO 112 - QB ALA 361 far 0 96 0 - 7.9-58.9 HA GLN 91 - QB ALA 361 far 0 100 0 - 8.2-53.8 QA GLY 127 - QB ALA 61 far 0 100 0 - 8.8-20.9 HA GLN 105 - QB ALA 61 far 0 99 0 - 9.8-15.1 QA GLY 121 - QB ALA 61 far 0 98 0 - 9.8-12.0 Violated in 18 structures by 0.60 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.95: HA PRO 58 + QB ALA 61 OK 95 100 100 95 2.2-3.7 46/233=52, 42/244=43, 872/2.9=37, 875/882=30...(12) Violated in 2 structures by 0.02 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.59: HG3 GLU 60 + QB ALA 61 OK 59 63 98 96 3.0-4.6 5.1/1671=36, ~2252=30, ~2249=29, 2229/1600=28...(14) HB VAL 88 - QB ALA 61 far 0 100 0 - 5.6-14.8 HB VAL 88 - QB ALA 361 far 0 100 0 - 7.0-55.1 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 7.8-14.7 QG GLU 99 - QB ALA 361 far 0 96 0 - 8.0-35.6 QG GLU 99 - QB ALA 61 far 0 96 0 - 8.0-15.9 QG GLU 125 - QB ALA 61 far 0 78 0 - 9.3-18.6 QB GLN 107 - QB ALA 61 far 0 65 0 - 9.6-14.9 Violated in 11 structures by 0.14 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 3 out of 10 assignments used, quality = 0.96: QG GLU 53 + QB ALA 61 OK 84 96 93 95 1.8-4.6 1710/1601=49, 2.5/8142=37, 2088/244=36, 2078/1600=31...(12) HB2 GLU 60 + QB ALA 61 OK 65 92 73 98 3.5-5.3 2249/2.9=48, 3.0/1606=46, 4.1/1671=36, ~2252=34...(18) HB3 GLN 64 + QB ALA 61 OK 21 100 23 94 3.7-6.7 ~2330=36, 2332/2.1=31, 276/277=28, ~2349=28...(14) QG GLU 90 - QB ALA 61 far 2 100 3 - 2.1-13.0 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 6.8-12.1 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.1-9.3 QB GLU 85 - QB ALA 61 far 0 87 0 - 7.2-14.1 QB GLN 71 - QB ALA 61 far 0 100 0 - 7.8-14.7 QB GLU 114 - QB ALA 61 far 0 65 0 - 8.2-11.7 HB2 LEU 118 - QB ALA 61 far 0 83 0 - 8.9-13.6 Violated in 3 structures by 0.03 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 3 assignments used, quality = 0.00: HG3 PRO 58 + QB ALA 61 far 5 65 8 - 5.5-6.8 HG3 GLU 113 + QB ALA 61 far 0 100 0 - 6.7-11.5 HG3 GLU 113 + QB ALA 361 far 0 100 0 - 6.7-59.6 Violated in 20 structures by 1.92 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.27: QD1 LEU 96 + QG2 ILE 100 OK 27 100 28 99 1.8-5.3 2.1/3465=54, 3463/2.1=28, 3951/1610=24, 3468/3.2=22...(34) QD1 LEU 96 - QG2 ILE 400 far 0 100 0 - 9.5-27.9 Violated in 20 structures by 1.71 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 1 out of 3 assignments used, quality = 0.24: QG1 VAL 119 + QG2 ILE 100 OK 24 63 50 77 2.0-10.3 3951/1609=28, 3949/3465=26, 3953/3.2=21, ~2730=12...(12) QG1 VAL 119 - QG2 ILE 400 far 3 63 5 - 2.9-28.8 QG2 VAL 88 - QG2 ILE 100 far 0 97 0 - 8.4-14.0 Violated in 19 structures by 1.81 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.99: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.0-2.6 3.2=100 HB2 LEU 96 - QG2 ILE 100 poor 20 65 30 - 2.0-6.8 HB3 LEU 122 - QG2 ILE 100 poor 14 100 23 60 2.5-12.5 429/2.1=14, 423/3.2=11, 1327/1675=11, ~4005=7...(19) HB3 LEU 122 - QG2 ILE 400 far 0 100 0 - 6.0-58.2 QB ALA 63 - QG2 ILE 100 far 0 78 0 - 9.2-14.7 QG ARG 66 - QG2 ILE 100 far 0 83 0 - 9.8-18.1 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 4 out of 9 assignments used, quality = 0.99: HB3 PRO 97 + QG2 ILE 100 OK 92 100 93 100 3.0-3.8 3.0/1616=44, ~3393=33, 2.3/3385=30, ~2727=26...(36) QB GLU 99 + QG2 ILE 100 OK 86 92 95 99 3.0-3.7 2.1/1613=55, 2.5/2034=40, 3453/4.0=34, ~3457=28...(20) HB2 GLN 101 + QG2 ILE 100 OK 31 68 48 96 3.5-6.3 4.0/1677=36, 3506/1609=25, ~3460=19, 6.1/1617=19...(27) HG3 GLN 101 + QG2 ILE 100 OK 26 78 35 95 4.1-7.0 4.9/1677=28, 4092/1609=28, 4090/3.2=16, 3.5/1675=15...(27) QB GLU 54 - QG2 ILE 100 far 7 95 8 - 4.1-14.7 QB GLU 54 - QG2 ILE 400 far 2 95 3 - 4.4-42.1 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 6.8-16.7 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 9.3-55.5 HB2 GLU 113 - QG2 ILE 100 far 0 93 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 99 1.7-1.9 3477/3.2=55, 3457/2.1=51, 3475/3.2=49, 3.4/2034=47...(17) QG GLU 125 - QG2 ILE 100 far 0 78 0 - 5.8-13.1 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 5.8-11.4 QB GLN 107 - QG2 ILE 400 far 0 65 0 - 5.8-41.6 HB2 PRO 126 - QG2 ILE 400 far 0 93 0 - 6.7-49.4 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 7.1-16.2 QG GLU 125 - QG2 ILE 400 far 0 78 0 - 8.6-37.5 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 8.8-17.0 Violated in 0 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 97 100 98 100 2.6-3.8 1.8/1616=70, 3378/2.1=63, 3414/3465=50, 4.8/1609=44...(37) QD ARG 103 + QG2 ILE 100 OK 94 100 98 97 3.2-5.0 3551/3.2=41, 3546=32, 3459/2.1=28, 2728/3.0=26...(21) QD ARG 124 - QG2 ILE 100 far 2 87 3 - 5.4-15.1 QD ARG 124 - QG2 ILE 400 far 0 87 0 - 9.2-35.4 Violated in 0 structures by 0.00 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 1 out of 12 assignments used, quality = 0.81: HD2 PRO 97 + QG2 ILE 100 OK 81 81 100 100 3.7-4.2 4.8/1609=48, ~3378=48, 4.8/3465=46, 3375/3.2=43...(37) HD3 PRO 58 - QG2 ILE 100 far 9 87 10 - 5.5-12.9 HA VAL 104 - QG2 ILE 100 far 5 100 5 - 4.2-7.4 HD3 PRO 58 - QG2 ILE 400 far 2 87 3 - 4.1-56.5 HA2 GLY 110 - QG2 ILE 100 far 0 78 0 - 6.3-16.5 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 7.1-11.0 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 7.5-15.3 HD3 PRO 112 - QG2 ILE 100 far 0 98 0 - 8.1-15.5 HD2 PRO 126 - QG2 ILE 400 far 0 71 0 - 8.4-50.7 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 8.5-14.2 HA LEU 62 - QG2 ILE 100 far 0 90 0 - 8.5-15.7 HA LEU 62 - QG2 ILE 400 far 0 90 0 - 9.3-49.6 Violated in 2 structures by 0.00 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.3-2.9 3.2=97, 2732/3.0=44, 2734/3.2=37, 3482/3.2=36...(35) HA PHE 92 - QG2 ILE 100 far 0 60 0 - 6.6-10.6 HB3 SER 111 - QG2 ILE 100 far 0 63 0 - 7.2-14.6 HA GLU 90 - QG2 ILE 100 far 0 90 0 - 8.9-14.1 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 62 + QB ALA 116 OK 99 99 100 100 2.7-4.0 2.1/1619=75, 8208=65, 3.1/8139=48, 8218/8135=35...(32) QD2 LEU 62 - QB ALA 416 far 0 99 0 - 6.3-28.7 QD1 LEU 73 - QB ALA 416 far 0 100 0 - 6.4-23.3 QD1 LEU 73 - QB ALA 116 far 0 100 0 - 8.6-12.1 Violated in 17 structures by 0.24 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 62 + QB ALA 116 OK 99 99 100 100 1.5-2.1 8301=90, 2.1/1618=54, 3.1/8139=38, 3837/3842=29...(33) QD1 LEU 62 - QB ALA 416 far 0 99 0 - 7.0-30.6 Violated in 0 structures by 0.00 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 3 out of 18 assignments used, quality = 1.00: HB3 PRO 58 + QB ALA 116 OK 99 100 100 100 1.9-3.8 2138=67, 1.8/2132=44, 2.3/1621=38, 2.3/1625=33...(26) QB GLN 59 + QB ALA 116 OK 55 57 98 98 2.0-4.6 2.5/1622=50, 2.5/2206=35, 3.2/840=33, 3.9/850=32...(20) HB2 PRO 112 + QB ALA 116 OK 21 87 30 81 3.8-7.7 3752/1618=30, 3792/1619=29, 3.7/1663=25, 4.9/3842=23...(10) HB2 PRO 112 - QB ALA 416 far 4 87 5 - 4.2-54.6 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.0-10.0 QB GLN 105 - QB ALA 116 far 0 92 0 - 6.2-12.1 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 7.3-10.9 QB GLN 59 - QB ALA 416 far 0 57 0 - 7.5-40.9 QB PRO 75 - QB ALA 116 far 0 98 0 - 7.5-15.9 HG3 GLN 101 - QB ALA 416 far 0 65 0 - 8.1-56.2 HG3 PRO 97 - QB ALA 416 far 0 83 0 - 8.2-55.4 QG PRO 126 - QB ALA 116 far 0 96 0 - 8.4-17.3 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 8.5-11.7 HB3 PRO 58 - QB ALA 416 far 0 100 0 - 8.5-58.2 QB GLN 105 - QB ALA 416 far 0 92 0 - 8.8-41.4 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 9.0-12.1 HB2 GLN 101 - QB ALA 416 far 0 76 0 - 9.3-57.8 HB2 GLU 125 - QB ALA 116 far 0 81 0 - 9.4-16.6 Violated in 1 structures by 0.00 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 2 out of 17 assignments used, quality = 0.91: HG2 PRO 58 + QB ALA 116 OK 86 89 98 99 1.8-4.5 2.3/2138=59, 2.3/2132=49, 836/840=37, 3.8/1625=31...(23) HB VAL 119 + QB ALA 116 OK 36 68 58 93 4.1-6.7 3960/2.1=44, 3.8/1660=38, ~1759=26, ~3959=22...(13) HG3 GLU 113 - QB ALA 416 far 4 83 5 - 3.6-56.7 HG3 GLU 113 - QB ALA 116 far 4 83 5 - 4.6-7.4 HB2 LEU 89 - QB ALA 416 far 2 78 3 - 3.3-54.9 HB2 LEU 89 - QB ALA 116 far 2 78 3 - 5.0-12.0 HG3 GLU 114 - QB ALA 416 far 2 68 3 - 4.2-58.9 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.3-7.2 HG3 GLU 81 - QB ALA 116 far 0 73 0 - 6.2-16.8 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 7.4-15.9 QG GLU 54 - QB ALA 116 far 0 83 0 - 7.6-10.3 HG3 GLU 85 - QB ALA 416 far 0 92 0 - 8.1-53.4 HB2 MET 83 - QB ALA 416 far 0 73 0 - 8.4-50.6 HB VAL 119 - QB ALA 416 far 0 68 0 - 8.6-55.6 HG3 GLU 67 - QB ALA 116 far 0 97 0 - 8.7-13.4 HG2 PRO 58 - QB ALA 416 far 0 89 0 - 8.9-56.9 HG3 GLU 81 - QB ALA 416 far 0 73 0 - 10.0-54.8 Violated in 2 structures by 0.06 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 1 out of 10 assignments used, quality = 0.67: HG3 GLN 59 + QB ALA 116 OK 67 71 95 99 1.8-6.3 2.5/8137=71, 1.8/2206=50, 3.5/850=46, 3.5/856=44...(15) QG GLN 105 - QB ALA 116 far 2 73 3 - 4.8-12.1 HG2 GLU 81 - QB ALA 116 far 0 99 0 - 5.8-16.9 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 6.5-9.2 QG GLN 107 - QB ALA 116 far 0 93 0 - 6.6-9.7 QG GLN 82 - QB ALA 416 far 0 81 0 - 6.8-36.9 QG GLN 107 - QB ALA 416 far 0 93 0 - 7.4-38.3 QG GLN 82 - QB ALA 116 far 0 81 0 - 7.5-16.7 QG GLN 105 - QB ALA 416 far 0 73 0 - 8.4-40.6 HG3 GLN 59 - QB ALA 416 far 0 71 0 - 9.7-57.3 Violated in 6 structures by 0.20 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 2 out of 17 assignments used, quality = 0.90: HA GLU 113 + QB ALA 116 OK 83 92 93 98 2.0-5.7 3842=70, 3837/1619=35, 575/1294=32, 2.9/1663=28...(13) HD3 PRO 58 + QB ALA 116 OK 41 100 43 97 3.6-5.6 3.0/2138=42, 2.3/1621=38, 3.0/2132=35, 834/840=27...(18) HA GLU 113 - QB ALA 416 far 5 92 5 - 1.7-58.1 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 4.8-9.0 HA VAL 104 - QB ALA 416 far 0 90 0 - 6.0-55.1 HD3 PRO 112 - QB ALA 416 far 0 99 0 - 6.2-54.4 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 6.4-9.9 HA ARG 66 - QB ALA 116 far 0 95 0 - 6.4-9.9 HA GLU 81 - QB ALA 116 far 0 83 0 - 6.7-17.3 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 6.8-10.7 HD2 PRO 97 - QB ALA 416 far 0 100 0 - 7.1-57.3 HA VAL 104 - QB ALA 116 far 0 90 0 - 7.1-9.5 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.2-9.5 HA2 GLY 110 - QB ALA 416 far 0 99 0 - 7.4-57.1 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 8.6-12.9 HA3 GLY 94 - QB ALA 416 far 0 71 0 - 8.8-54.5 QA GLY 128 - QB ALA 116 far 0 71 0 - 8.9-19.2 Violated in 16 structures by 0.31 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 1 out of 7 assignments used, quality = 0.95: HA ALA 117 + QB ALA 116 OK 95 96 100 99 3.6-4.0 3.0/1294=75, 2075=55, ~1693=36, ~533=29...(13) HA2 GLY 57 - QB ALA 116 far 8 81 10 - 5.1-6.8 HA GLU 60 - QB ALA 116 far 5 99 5 - 5.3-6.8 HA THR 56 - QB ALA 116 far 2 73 3 - 5.2-10.1 HA ALA 117 - QB ALA 416 far 0 96 0 - 7.2-54.9 HA GLU 67 - QB ALA 116 far 0 89 0 - 7.4-12.6 HA GLU 53 - QB ALA 116 far 0 100 0 - 8.9-11.4 Violated in 2 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: HA PRO 58 + QB ALA 116 OK 100 100 100 100 3.2-4.7 2.3/2138=89, 2.3/2132=81, 3.5/840=64, ~2136=52...(20) HA ARG 78 - QB ALA 416 far 0 71 0 - 7.3-49.5 HA GLU 125 - QB ALA 116 far 0 87 0 - 9.6-16.8 HA PRO 58 - QB ALA 416 far 0 100 0 - 9.7-58.8 Violated in 3 structures by 0.01 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 6 assignments used, quality = 0.00: QB ARG 66 + QB ALA 43 far 0 100 0 - 7.0-9.2 HB2 LYS 80 + QB ALA 43 far 0 99 0 - 7.5-15.7 HG2 GLN 91 + QB ALA 43 far 0 63 0 - 7.7-20.3 QB ALA 61 + QB ALA 43 far 0 65 0 - 8.3-12.8 HG2 GLN 91 + QB ALA 343 far 0 63 0 - 9.0-53.0 HB2 LYS 80 + QB ALA 343 far 0 99 0 - 9.1-53.8 Violated in 20 structures by 3.63 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.69: QB ARG 46 + QB ALA 43 OK 69 73 98 96 2.9-4.9 2505/2504=56, 3.4/1653=41, 1584/2.1=41, ~694=22...(16) HB2 LEU 65 - QB ALA 43 far 0 100 0 - 6.0-9.7 HB2 ARG 74 - QB ALA 43 far 0 65 0 - 6.7-12.5 HB3 GLU 81 - QB ALA 343 far 0 98 0 - 8.7-54.5 HB2 LEU 93 - QB ALA 43 far 0 87 0 - 9.1-19.0 HB3 GLU 81 - QB ALA 43 far 0 98 0 - 9.5-18.4 Violated in 11 structures by 0.26 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 10 assignments used, quality = 0.58: QB GLN 71 + QB ALA 43 OK 58 97 83 73 1.7-8.0 2341/1652=39, 5.2/1632=27, 6.4/2633=15, 6.4/2635=14...(6) HG3 PRO 40 - QB ALA 43 far 4 85 5 - 2.5-6.7 QG GLU 90 - QB ALA 43 far 2 97 3 - 4.2-13.5 QB GLU 67 - QB ALA 43 far 0 99 0 - 5.1-7.8 HG3 MET 83 - QB ALA 43 far 0 83 0 - 6.4-14.3 QG GLU 90 - QB ALA 343 far 0 97 0 - 6.6-37.6 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 7.1-13.5 QB GLU 85 - QB ALA 43 far 0 99 0 - 7.9-14.6 QB GLU 85 - QB ALA 343 far 0 99 0 - 9.9-35.8 HG3 MET 83 - QB ALA 343 far 0 83 0 - 9.9-57.3 Violated in 9 structures by 0.60 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 3 out of 5 assignments used, quality = 1.00: HA ARG 44 + QB ALA 43 OK 90 93 100 96 3.6-4.0 3.0/1655=55, 4.8=39, ~121=21, 3.0/1825=21...(19) QB PRO 40 + QB ALA 43 OK 88 97 98 93 2.6-4.6 2.2/1631=69, 1567/223=33, ~740=25, 695/2.9=15...(15) HB3 TRP 72 + QB ALA 43 OK 81 90 90 99 1.7-6.0 3.0/1632=59, 2633=56, 3.9/223=44, 1.8/2635=40...(16) HD3 ARG 78 - QB ALA 43 far 0 71 0 - 8.7-18.0 HG2 GLN 64 - QB ALA 43 far 0 81 0 - 9.3-13.6 Violated in 1 structures by 0.01 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 2 out of 3 assignments used, quality = 0.74: HB2 TRP 72 + QB ALA 43 OK 54 65 83 100 1.7-6.8 3.0/1632=76, 1.8/2633=75, 3.9/223=59, 3.9/1652=53...(11) HB2 PHE 47 + QB ALA 43 OK 45 81 78 71 1.5-6.6 6.1/1627=28, 1810/4.8=23, 674/678=20, 7.0/1653=20...(7) HD2 ARG 108 - QB ALA 343 far 0 76 0 - 9.1-50.6 Violated in 7 structures by 0.18 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.73: HA PRO 40 + QB ALA 43 OK 73 96 98 79 2.0-4.7 51/223=45, 740/2.9=39, 2.2/1629=21, ~695=9...(7) HA HIS 51 - QB ALA 43 far 0 85 0 - 8.2-13.5 Violated in 4 structures by 0.07 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.46: HA TRP 72 + QB ALA 43 OK 46 93 53 94 1.9-8.2 50/223=47, 3.0/1652=42, 3.0/2633=36, 3.0/2635=28...(10) Violated in 18 structures by 1.69 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 68 + QB ALA 43 OK 95 100 95 100 1.8-5.4 2504=87, 2.1/1528=71, 2505/1627=62, 1582/2.1=61...(15) HG LEU 65 - QB ALA 43 far 0 99 0 - 6.9-10.3 Violated in 2 structures by 0.11 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.11 A): 1 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + QE MET 83 OK 97 100 98 99 1.4-4.1 2.1/2937=48, 2.1/8122=46, 2997/1636=44, 1921=28...(27) ?HB3 LEU 73 - QE MET 83 poor 16 39 70 58 1.7-7.3 1777/2937=14, 2955/3.3=8, 2969/8124=8, 2963/4.2=8...(13) QD1 LEU 73 - QE MET 383 far 5 100 5 - 1.6-31.9 ?HB3 LEU 73 - QE MET 383 far 2 39 5 - 3.5-58.9 HB3 ARG 44 - QE MET 83 far 0 92 0 - 6.0-12.2 QD2 LEU 62 - QE MET 383 far 0 99 0 - 8.1-25.6 QD2 LEU 62 - QE MET 83 far 0 99 0 - 8.2-11.8 HB3 ARG 44 - QE MET 383 far 0 92 0 - 8.2-54.5 Violated in 14 structures by 0.56 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 2 out of 11 assignments used, quality = 0.90: QD1 LEU 84 + QE MET 83 OK 84 100 90 93 1.6-4.4 2994=32, 2997/1635=30, 8316/1640=26, 3067/2937=22...(18) ?HB3 LEU 73 + QE MET 83 OK 36 95 63 61 1.7-7.3 1918/1635=13, 1932/2937=13, 2695/1643=11, 2962/4.2=9...(12) QD1 LEU 87 - QE MET 83 far 15 100 15 - 2.2-7.0 ?HB3 LEU 73 - QE MET 383 far 5 95 5 - 3.5-58.9 QD2 LEU 89 - QE MET 83 far 2 100 3 - 2.4-10.7 QD1 LEU 84 - QE MET 383 far 0 100 0 - 5.5-30.1 QD1 LEU 87 - QE MET 383 far 0 100 0 - 5.6-32.1 QD2 LEU 89 - QE MET 383 far 0 100 0 - 7.2-25.1 QD1 LEU 65 - QE MET 83 far 0 95 0 - 7.5-11.7 QD2 LEU 45 - QE MET 83 far 0 97 0 - 7.9-14.3 QD1 LEU 65 - QE MET 383 far 0 95 0 - 9.9-27.1 Violated in 12 structures by 0.42 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.1-3.4 3.3=100 HB2 CYS 69 - QE MET 83 far 5 100 5 - 2.9-10.2 HG2 MET 83 - QE MET 383 far 5 100 5 - 3.0-58.2 HD3 ARG 44 - QE MET 83 far 0 98 0 - 5.2-12.7 HB2 CYS 69 - QE MET 383 far 0 100 0 - 6.5-58.3 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 4 assignments used, quality = 0.00: HB VAL 77 + QE MET 83 far 5 99 5 - 3.6-10.1 HB VAL 77 + QE MET 383 far 2 99 3 - 4.0-51.6 HG3 GLU 41 + QE MET 83 far 2 97 3 - 4.2-15.5 HB2 LEU 68 + QE MET 83 far 0 81 0 - 7.4-13.9 Violated in 20 structures by 3.86 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 2 out of 13 assignments used, quality = 0.78: HA LYS 80 + QE MET 83 OK 71 98 80 90 1.5-5.5 3.7/8123=31, 3.6/1649=22, 2.9/1650=20, 2903/1648=19...(17) HA LEU 84 + QE MET 83 OK 24 87 33 86 3.4-6.2 3.0/1647=26, 4.0/1636=25, 5.3/1640=17, 2940/1635=15...(15) HA LYS 80 - QE MET 383 far 2 98 3 - 4.4-59.1 HD3 PRO 112 - QE MET 83 far 0 71 0 - 6.1-11.6 HA ARG 66 - QE MET 83 far 0 85 0 - 6.3-11.6 HA LEU 84 - QE MET 383 far 0 87 0 - 6.9-56.5 HA GLU 113 - QE MET 83 far 0 89 0 - 7.5-14.8 HA LEU 45 - QE MET 83 far 0 87 0 - 8.2-14.9 HA GLU 113 - QE MET 383 far 0 89 0 - 8.2-49.7 HA ARG 66 - QE MET 383 far 0 85 0 - 8.5-55.5 HA LEU 93 - QE MET 83 far 0 60 0 - 8.7-16.7 HA LEU 62 - QE MET 83 far 0 100 0 - 9.5-15.4 HA VAL 104 - QE MET 83 far 0 90 0 - 9.6-21.0 Violated in 6 structures by 0.27 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.97: HA MET 83 + QE MET 83 OK 97 100 98 100 1.5-4.3 2976=59, 3.0/8124=56, 3.0/1648=51, 8316/1636=48...(16) HA MET 83 - QE MET 383 far 5 100 5 - 3.8-57.0 HD2 PRO 109 - QE MET 83 far 0 100 0 - 8.1-20.0 Violated in 17 structures by 0.45 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 3 out of 10 assignments used, quality = 0.71: HA LEU 73 + QE MET 83 OK 43 60 73 99 1.6-7.1 3.0/8128=57, 4.1/2937=48, 4.1/1635=48, 4.3/8122=36...(19) HD3 PRO 75 + QE MET 83 OK 32 63 58 89 1.9-10.3 3.6/1643=56, 8315/1636=21, 6.9/2937=19, 6.9/1635=16...(11) QD ARG 74 + QE MET 83 OK 24 97 38 67 3.2-10.6 7.0/1643=18, 5.1/996=15, 7.7/2937=14, 8.1/8128=12...(10) HD2 ARG 70 - QE MET 83 poor 10 78 30 44 2.1-11.4 2570/1636=30, 2606/996=11, 1922/1635=8, 5.2/1195=2 HA LEU 73 - QE MET 383 far 3 60 5 - 2.8-56.5 HD2 ARG 44 - QE MET 83 far 2 76 3 - 4.9-12.9 HD3 PRO 75 - QE MET 383 far 2 63 3 - 5.3-54.2 QD ARG 74 - QE MET 383 far 0 97 0 - 6.2-39.0 HD2 ARG 70 - QE MET 383 far 0 78 0 - 6.7-56.4 HD2 ARG 44 - QE MET 383 far 0 76 0 - 9.9-54.4 Violated in 6 structures by 0.46 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.50: HD2 ARG 78 + QE MET 83 OK 50 92 58 95 1.9-10.3 3.5/1645=57, 2804=30, 1.8/2797=22, 3.5/277=19...(17) HD2 ARG 78 - QE MET 383 far 2 92 3 - 5.1-52.7 HD3 ARG 66 - QE MET 83 far 0 97 0 - 6.6-13.1 HB3 PHE 92 - QE MET 83 far 0 100 0 - 7.5-13.9 HD3 ARG 66 - QE MET 383 far 0 97 0 - 8.2-53.5 HB3 PHE 47 - QE MET 83 far 0 95 0 - 8.7-14.7 HB3 PHE 47 - QE MET 383 far 0 95 0 - 9.8-58.6 Violated in 16 structures by 2.57 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.46: HA PRO 75 + QE MET 83 OK 46 99 60 77 1.4-8.3 3007/1636=33, 2676/1645=16, 3.6/1641=12, 2714/1647=10...(14) HA PRO 75 - QE MET 383 far 2 99 3 - 3.1-54.3 HA GLN 107 - QE MET 83 far 0 63 0 - 8.7-21.0 Violated in 13 structures by 1.63 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 2 out of 8 assignments used, quality = 0.93: HB2 SER 79 + QE MET 83 OK 75 100 83 91 3.5-6.7 4.5/1650=39, 6.2/8127=26, 3.7/1034=24, 344/1649=24...(15) HA SER 79 + QE MET 83 OK 73 100 75 98 1.7-6.7 3.6/1650=46, 4.8/8127=42, 5.8/1645=34, 3.0/1034=29...(16) HA VAL 77 - QE MET 83 far 9 76 13 - 4.3-9.5 HB2 SER 79 - QE MET 383 far 7 100 8 - 5.2-59.2 HA SER 79 - QE MET 383 far 5 100 5 - 4.4-58.1 HA VAL 77 - QE MET 383 far 4 76 5 - 3.9-51.3 HA PRO 109 - QE MET 83 far 2 93 3 - 5.8-17.2 HA GLU 41 - QE MET 83 far 2 87 3 - 4.9-14.4 Violated in 7 structures by 0.20 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 12 assignments used, quality = 0.52: HB3 ARG 78 + QE MET 83 OK 52 100 60 86 2.2-9.4 3.5/1642=26, 1077/1648=22, 2946/3.3=16, 1.8/277=13...(16) HG3 ARG 70 - QE MET 83 poor 20 100 20 - 2.7-10.2 ?HB3 LEU 73 - QE MET 83 poor 9 58 63 25 1.7-7.3 2953/3.3=9, 2946/3.3=8, 997/996=6, 2676/1643=5 HB3 ARG 78 - QE MET 383 far 5 100 5 - 3.4-55.3 ?HB3 LEU 73 - QE MET 383 far 3 58 5 - 3.5-58.9 QG ARG 108 - QE MET 83 far 2 100 3 - 4.0-18.2 HG3 ARG 70 - QE MET 383 far 0 100 0 - 5.6-54.9 HB3 LEU 68 - QE MET 83 far 0 89 0 - 8.0-13.4 QB ALA 63 - QE MET 83 far 0 89 0 - 8.9-13.8 QB ALA 63 - QE MET 383 far 0 89 0 - 9.2-26.0 HB2 LEU 96 - QE MET 83 far 0 96 0 - 9.6-19.5 QB ALA 117 - QE MET 383 far 0 97 0 - 9.9-19.4 Violated in 18 structures by 2.53 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 2 out of 8 assignments used, quality = 0.98: H GLN 82 + QE MET 83 OK 89 92 98 100 1.9-5.9 338/1648=64, 335/1649=58, 1061/4.2=50, 2836/1642=38...(19) H GLU 85 + QE MET 83 OK 83 99 85 99 1.6-6.6 1083/8124=68, 356/1648=54, 355/1647=50, 3024/1636=41...(14) H GLN 82 - QE MET 383 far 5 92 5 - 5.8-55.1 HE21 GLN 71 - QE MET 83 far 0 100 0 - 7.1-14.4 H GLU 85 - QE MET 383 far 0 99 0 - 7.5-54.8 H ALA 42 - QE MET 83 far 0 97 0 - 7.8-15.7 H ALA 43 - QE MET 83 far 0 99 0 - 8.4-15.8 HE21 GLN 71 - QE MET 383 far 0 100 0 - 8.4-60.2 Violated in 10 structures by 0.16 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 6 assignments used, quality = 1.00: H LEU 84 + QE MET 83 OK 100 100 100 100 1.3-4.3 1078/8124=51, 3.6/1640=48, 353/1648=46, 3025/1636=45...(21) H ARG 78 + QE MET 83 OK 48 87 58 95 2.6-7.3 1026/1645=43, 1022/3.3=31, 2714/1643=25, 1020/1642=24...(20) H ARG 78 - QE MET 383 far 4 87 5 - 2.8-54.1 H LEU 84 - QE MET 383 far 0 100 0 - 5.8-56.3 H ARG 108 - QE MET 83 far 0 63 0 - 7.1-21.0 H GLY 106 - QE MET 83 far 0 78 0 - 8.9-22.1 Violated in 7 structures by 0.10 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 1.6-4.1 3.0/1640=62, 1070=58, 1068/3.3=55, 3.8/8124=51...(22) H MET 83 - QE MET 383 far 5 93 5 - 4.2-56.3 Violated in 6 structures by 0.12 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.82: H GLU 81 + QE MET 83 OK 82 100 83 100 3.0-7.0 3.6/8127=64, 1047/8123=62, 336/1648=56, 1046/1636=51...(18) H GLU 81 - QE MET 383 far 2 100 3 - 4.0-57.2 Violated in 9 structures by 0.34 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.68: H LYS 80 + QE MET 83 OK 68 81 85 100 2.4-6.4 2.9/8127=75, 5.1/8123=61, 4.6/1649=55, 1037/8126=43...(18) H LYS 80 - QE MET 383 far 6 81 8 - 4.2-59.4 Violated in 1 structures by 0.07 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.81: HD1 TRP 72 + QB ALA 43 OK 81 98 83 100 1.9-7.2 223=93, 50/1632=63, 51/1631=53, 54/3.6=44...(16) HZ PHE 47 - QB ALA 43 far 2 99 3 - 4.9-8.8 H LEU 86 - QB ALA 43 far 0 100 0 - 5.7-14.1 Violated in 7 structures by 0.46 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.80: H TRP 72 + QB ALA 43 OK 80 98 83 98 2.7-7.5 3.0/1632=68, 2341/1628=51, 228/2633=45, 3.9/2635=34...(12) HZ2 TRP 72 - QB ALA 43 far 15 97 15 - 4.1-9.0 QE PHE 47 - QB ALA 43 far 12 93 13 - 2.9-7.2 Violated in 17 structures by 0.82 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.65: H ARG 46 + QB ALA 43 OK 65 65 100 99 3.7-4.8 3.4/1627=70, 2532/1633=47, 127/3.6=38, ~1584=30...(18) H LEU 87 - QB ALA 43 far 2 100 3 - 4.2-12.8 Violated in 6 structures by 0.05 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 2 out of 6 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 99 2.1-2.3 2.9=99 H ALA 42 + QB ALA 43 OK 64 97 90 74 3.7-4.5 579/3.6=24, 700/4.6=23, 5.8=13, ~698=12...(14) HE21 GLN 71 - QB ALA 43 far 17 100 18 - 3.2-9.0 H GLU 85 - QB ALA 43 far 0 99 0 - 7.7-14.7 H GLU 85 - QB ALA 343 far 0 99 0 - 9.2-53.5 H GLN 82 - QB ALA 43 far 0 92 0 - 9.5-15.8 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 1.7-2.7 3.6=97, 121/2.9=54, 54/223=40, 710/5.8=21...(20) 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: HE22 GLN 59 + QB ALA 116 OK 100 100 100 100 1.8-4.0 856=83, 1.7/850=69, 3.5/1622=48, 3.9/8137=47...(20) HZ PHE 92 + QB ALA 116 OK 71 76 95 99 3.3-8.0 176=57, 2.2/162=54, 117/2.1=37, 170/2138=32...(19) QD PHE 92 + QB ALA 116 OK 42 100 43 98 3.3-6.2 2.2/162=54, 147/1618=46, 3.8/176=38, 1687/4.6=31...(17) QD PHE 92 - QB ALA 416 far 5 100 5 - 2.7-38.4 HZ PHE 92 - QB ALA 416 far 4 76 5 - 3.2-57.8 H LEU 96 - QB ALA 416 far 0 83 0 - 6.6-56.3 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 6.8-12.4 H LEU 96 - QB ALA 116 far 0 83 0 - 7.0-10.0 HE22 GLN 59 - QB ALA 416 far 0 100 0 - 7.7-57.1 HE22 GLN 107 - QB ALA 416 far 0 92 0 - 9.0-54.5 Violated in 1 structures by 0.01 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.74: QE PHE 92 + QB ALA 116 OK 74 78 95 100 2.7-6.0 2.2/176=73, 162=71, 2302/1619=48, 166/1618=47...(24) QE PHE 92 - QB ALA 416 far 4 78 5 - 2.8-39.8 QD PHE 50 - QB ALA 116 far 0 100 0 - 7.0-9.8 HD2 HIS 51 - QB ALA 116 far 0 97 0 - 9.9-13.7 Violated in 3 structures by 0.13 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 9 assignments used, quality = 0.99: HE21 GLN 59 + QB ALA 116 OK 99 99 100 100 1.9-4.6 850=97, 1.7/856=84, 3.5/1622=63, 3.9/8137=63...(20) H GLY 57 - QB ALA 116 far 0 97 0 - 6.2-8.3 H ALA 95 - QB ALA 416 far 0 96 0 - 7.0-54.4 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 7.1-9.9 H LEU 122 - QB ALA 116 far 0 85 0 - 7.8-9.0 H ALA 95 - QB ALA 116 far 0 96 0 - 7.9-10.7 HE21 GLN 59 - QB ALA 416 far 0 99 0 - 8.6-55.6 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 9.0-11.8 HE21 GLN 101 - QB ALA 416 far 0 100 0 - 9.5-58.1 Violated in 6 structures by 0.06 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 7 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 100 1.4-3.2 1294=94, 533/2.9=48, 3.0/1624=37, 1695/4.5=31...(23) H ALA 61 - QB ALA 116 far 7 90 8 - 4.6-6.7 H ALA 117 - QB ALA 416 far 0 95 0 - 6.0-56.5 H GLU 90 - QB ALA 416 far 0 68 0 - 6.3-51.9 H GLY 94 - QB ALA 416 far 0 100 0 - 6.8-53.2 H GLU 90 - QB ALA 116 far 0 68 0 - 7.1-12.0 H GLY 94 - QB ALA 116 far 0 100 0 - 7.3-11.8 Violated in 1 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.89: H VAL 119 + QB ALA 116 OK 89 100 93 96 4.4-5.4 584/2.1=38, 582/162=31, 2171/2132=29, 531/6.2=24...(18) H GLN 91 - QB ALA 416 far 0 96 0 - 6.5-51.2 H VAL 119 - QB ALA 416 far 0 100 0 - 7.4-55.0 H GLN 91 - QB ALA 116 far 0 96 0 - 7.5-11.7 Violated in 20 structures by 1.12 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: H LEU 62 + QB ALA 116 OK 100 100 100 100 3.5-6.0 889/1619=81, 885/8139=80, 888/1618=77, 2214/8137=57...(10) H GLN 64 - QB ALA 116 far 9 93 10 - 5.8-9.1 H LEU 93 - QB ALA 116 far 4 85 5 - 5.7-10.0 H LEU 93 - QB ALA 416 far 2 85 3 - 4.5-54.0 Violated in 2 structures by 0.07 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 9 assignments used, quality = 1.00: H ALA 116 + QB ALA 116 OK 100 100 100 100 2.0-2.3 2.9=92, 533/1294=39, 565/1285=27, 978/1619=23...(22) H GLN 59 + QB ALA 116 OK 87 92 98 97 1.8-4.0 837/8137=37, 840=29, 3.9/2138=25, 3.9/2132=21...(19) H ALA 116 - QB ALA 416 far 0 100 0 - 4.7-58.3 H LEU 89 - QB ALA 416 far 0 100 0 - 5.0-52.6 H LEU 89 - QB ALA 116 far 0 100 0 - 6.4-10.4 H GLN 101 - QB ALA 416 far 0 99 0 - 8.8-56.2 H LEU 68 - QB ALA 116 far 0 99 0 - 8.9-13.1 H GLN 59 - QB ALA 416 far 0 92 0 - 9.2-57.9 H GLN 101 - QB ALA 116 far 0 99 0 - 9.3-11.2 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 6 assignments used, quality = 0.95: H GLU 113 + QB ALA 116 OK 95 100 95 100 3.2-6.5 1271=97, 2.9/3842=82, 1274/1619=65, 634/2.9=62...(18) H GLU 113 - QB ALA 416 far 5 100 5 - 3.6-57.0 H GLY 110 - QB ALA 116 far 0 96 0 - 6.5-9.2 H VAL 88 - QB ALA 416 far 0 60 0 - 7.6-50.4 H GLY 110 - QB ALA 416 far 0 96 0 - 8.1-59.0 H VAL 88 - QB ALA 116 far 0 60 0 - 8.3-11.4 Violated in 6 structures by 0.18 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.72: QE TYR 52 + QB ALA 61 OK 72 76 95 99 2.3-4.0 2.2/244=73, 233=73, 46/1605=36, 871/2.9=27...(17) Violated in 7 structures by 0.10 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.80: QD TYR 52 + QB ALA 61 OK 80 81 100 99 1.5-3.4 244=77, 2.2/233=70, 60/1667=33, 2.1/1602=32...(16) Violated in 1 structures by 0.00 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.93: QE PHE 92 + QB ALA 61 OK 76 100 78 98 2.1-12.0 158=46, 109/233=42, 187/882=35, 110/1605=34...(15) QD PHE 50 + QB ALA 61 OK 72 78 93 99 3.4-5.2 2.2/266=69, 277=68, ~71=37, 284/1598=34...(15) HD2 HIS 51 - QB ALA 61 poor 12 98 33 36 4.3-8.6 8.1/244=11, 7.7/1602=10, 2089/1607=9, 8.1/277=8...(6) QE PHE 92 - QB ALA 361 far 5 100 5 - 1.9-41.9 Violated in 14 structures by 0.26 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.66: QE PHE 50 + QB ALA 61 OK 66 68 98 99 1.7-3.8 266=65, 2.2/277=58, 60/244=51, 2258/2.1=45...(14) Violated in 3 structures by 0.09 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 47 + QB ALA 61 far 0 100 0 - 5.7-8.3 H GLU 67 + QB ALA 61 far 0 93 0 - 6.9-9.0 H ILE 100 + QB ALA 361 far 0 96 0 - 8.5-54.0 H ILE 100 + QB ALA 61 far 0 96 0 - 9.0-15.8 Violated in 20 structures by 3.31 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 5 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.0-2.2 2.9=100 H LEU 118 - QB ALA 61 far 0 65 0 - 7.7-11.4 H GLU 114 - QB ALA 61 far 0 76 0 - 8.4-11.1 H ARG 123 - QB ALA 61 far 0 100 0 - 9.4-14.0 H GLU 114 - QB ALA 361 far 0 76 0 - 9.7-59.2 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.3-3.0 882=99, 177/2.9=55, 175/1671=29, 888/1595=28...(27) H GLN 64 + QB ALA 61 OK 50 100 60 84 4.3-5.1 2255/2.1=26, 80/277=20, 180/6.2=14, 911/6.5=13...(18) H LEU 93 - QB ALA 61 far 0 98 0 - 5.5-10.7 H LEU 93 - QB ALA 361 far 0 98 0 - 6.7-57.1 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.94: H GLU 60 + QB ALA 61 OK 94 95 100 100 3.9-4.5 172/2.9=73, 2256/2.1=59, 175/882=57, 5.1/1606=35...(15) H CYS 69 - QB ALA 61 far 0 100 0 - 7.1-11.4 Violated in 19 structures by 0.31 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 2 out of 4 assignments used, quality = 0.95: H GLN 59 + QB ALA 61 OK 81 83 98 100 3.5-5.6 3.5/1605=70, 162/2.9=54, 4.7/1671=46, 161/882=43...(19) H GLU 53 + QB ALA 61 OK 75 78 100 96 1.5-3.8 4.8/244=53, 4.0/1602=44, 4.0/8142=38, 797/266=35...(9) H GLN 101 - QB ALA 61 far 0 65 0 - 8.0-14.1 H GLN 101 - QB ALA 361 far 0 65 0 - 8.3-55.0 Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 0 out of 6 assignments used, quality = 0.00: QD PHE 92 + QG2 ILE 100 far 5 99 5 - 5.0-8.6 H LEU 96 + QG2 ILE 100 far 5 98 5 - 4.1-7.6 HE22 GLN 107 + QG2 ILE 400 far 2 68 3 - 5.0-58.5 HE22 GLN 107 + QG2 ILE 100 far 2 68 3 - 6.0-12.2 HE22 GLN 59 + QG2 ILE 100 far 0 96 0 - 7.2-11.9 HE22 GLN 59 + QG2 ILE 400 far 0 96 0 - 8.7-56.1 Violated in 20 structures by 1.48 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.98: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 1.7-2.3 4.0=88, 3.0/1617=71, 235/2.1=48, 233/3.2=42...(38) H ARG 103 + QG2 ILE 100 OK 64 89 75 97 4.3-5.4 3495/2.1=32, 486/1676=31, 238/3.2=31, 231/1677=24...(20) QE PHE 47 - QG2 ILE 100 far 0 100 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 4.99 A): 2 out of 8 assignments used, quality = 0.96: HE21 GLN 101 + QG2 ILE 100 OK 84 89 95 100 3.2-6.9 1201/1609=62, 481/1677=54, 1202/3465=52, 3428/1616=41...(18) H LEU 122 + QG2 ILE 100 OK 74 99 90 83 3.9-13.0 1328/1610=44, 5.5/4039=21, 616/3946=20, 592/1676=15...(12) H LEU 122 - QG2 ILE 400 far 2 99 3 - 4.4-56.5 H GLY 57 - QG2 ILE 100 far 2 78 3 - 5.8-15.1 H GLY 57 - QG2 ILE 400 far 2 78 3 - 6.4-57.0 H ALA 95 - QG2 ILE 100 far 2 73 3 - 6.0-9.5 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 6.9-12.9 HE21 GLN 59 - QG2 ILE 400 far 0 83 0 - 8.2-56.3 Violated in 9 structures by 0.12 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 2 out of 7 assignments used, quality = 0.97: H VAL 104 + QG2 ILE 100 OK 95 99 98 99 3.4-5.7 737/1617=67, 725/1609=60, 738/6.1=32, ~3480=30...(19) H GLY 121 + QG2 ILE 100 OK 28 99 38 76 4.4-12.9 1321/1610=50, 592/1675=24, 621/3946=14, 1322/3.0=7...(10) H ARG 124 - QG2 ILE 100 poor 17 63 45 59 2.7-15.1 4.0/4039=24, 5.3/625=18, 5.3/3554=11, 7.1/1675=10...(7) H GLY 121 - QG2 ILE 400 far 2 99 3 - 3.4-56.0 H ALA 115 - QG2 ILE 100 far 0 65 0 - 7.3-11.9 H ARG 124 - QG2 ILE 400 far 0 63 0 - 7.5-55.1 H ALA 115 - QG2 ILE 400 far 0 65 0 - 7.8-53.8 Violated in 20 structures by 0.68 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 8 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 2.0-3.5 4.4=71, 3494/2.1=70, 3.6/1617=62, 3493/3.2=48...(27) H GLY 127 - QG2 ILE 400 far 0 83 0 - 5.9-49.2 H ALA 116 - QG2 ILE 400 far 0 100 0 - 6.4-53.5 H GLY 127 - QG2 ILE 100 far 0 83 0 - 6.5-17.4 H ALA 116 - QG2 ILE 100 far 0 100 0 - 6.7-10.7 H GLN 59 - QG2 ILE 400 far 0 83 0 - 7.3-54.8 H GLN 59 - QG2 ILE 100 far 0 83 0 - 7.9-12.4 H LEU 89 - QG2 ILE 100 far 0 100 0 - 9.7-15.3 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 62 + QB ALA 115 OK 97 100 98 100 2.7-5.1 147/1687=62, 166/1688=62, 8208/4.6=55, 977/1691=51...(24) QD2 LEU 62 - QB ALA 415 far 0 100 0 - 6.0-28.7 QD1 LEU 73 - QB ALA 115 far 0 100 0 - 6.6-11.8 QD1 LEU 73 - QB ALA 415 far 0 100 0 - 9.3-23.4 Violated in 7 structures by 0.15 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.66: QD1 LEU 96 + QB ALA 115 OK 66 81 90 91 1.8-6.9 165/1688=46, 3320=41, 148/1687=38, 182/178=21...(12) QD1 LEU 96 - QB ALA 415 far 4 81 5 - 3.0-31.3 Violated in 11 structures by 0.55 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 1 out of 9 assignments used, quality = 0.24: QD2 LEU 89 + QB ALA 115 OK 24 65 55 66 1.6-7.1 1287/2.9=34, 3200/1687=15, 1279/5.7=11, 3199/1263=10...(8) QD2 LEU 89 - QB ALA 415 far 2 65 3 - 1.7-29.9 QD1 LEU 65 - QB ALA 115 far 0 97 0 - 4.9-7.4 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 5.5-11.7 QD1 LEU 84 - QB ALA 115 far 0 71 0 - 5.6-10.8 HG LEU 73 - QB ALA 115 far 0 65 0 - 7.4-14.9 QD1 LEU 87 - QB ALA 415 far 0 71 0 - 8.1-22.7 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 8.1-27.0 Violated in 17 structures by 1.72 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 2 out of 21 assignments used, quality = 0.87: QD2 LEU 118 + QB ALA 115 OK 77 81 98 98 1.7-4.5 3884/2.1=32, ~3942=31, 2.1/1683=24, 3882/4.9=20...(30) QQG VAL 104 + QB ALA 115 OK 42 78 93 57 1.6-6.0 3591/1679=18, 3580/1688=17, 1.9/1684=9, 1272/1270=9...(11) QD1 LEU 122 - QB ALA 115 far 12 71 18 - 4.1-6.8 QD2 LEU 86 - QB ALA 115 far 5 100 5 - 2.8-10.8 QG2 ILE 100 - QB ALA 115 far 5 99 5 - 4.2-8.7 QG1 VAL 88 - QB ALA 115 far 5 95 5 - 4.4-7.7 QD1 ILE 100 - QB ALA 115 lone 5 93 45 11 2.1-8.7 3487/1687=9, 726/1690=1 QQG VAL 104 - QB ALA 415 far 4 78 5 - 1.7-16.4 QD2 LEU 118 - QB ALA 415 far 2 81 3 - 4.5-28.9 HB3 LEU 96 - QB ALA 115 far 2 68 3 - 4.4-9.9 QG1 VAL 77 - QB ALA 115 far 0 98 0 - 5.5-18.0 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 5.9-8.9 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 6.0-27.7 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 6.1-58.0 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 6.2-29.2 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 6.7-24.4 QG2 VAL 77 - QB ALA 115 far 0 99 0 - 6.9-16.2 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 7.4-27.5 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 7.7-27.6 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 8.8-26.1 Violated in 1 structures by 0.02 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 2 out of 20 assignments used, quality = 0.90: HG3 PRO 109 + QB ALA 115 OK 87 100 88 100 1.4-6.4 2.3/3686=56, 2.3/1686=48, 2.3/1684=46, 2.3/3671=37...(20) HG LEU 89 + QB ALA 115 OK 24 89 30 91 3.4-8.7 2.1/1680=84, ~1287=30, 3266/3253=7, 3270/3252=6 HB2 LEU 62 - QB ALA 115 far 7 100 8 - 4.3-7.4 HB2 LEU 86 - QB ALA 115 far 5 90 5 - 2.6-13.8 HG3 ARG 103 - QB ALA 115 far 2 100 3 - 5.0-13.3 QD LYS 80 - QB ALA 115 far 2 99 3 - 3.7-14.8 HB2 ARG 108 - QB ALA 115 far 2 92 3 - 4.8-9.2 HG LEU 89 - QB ALA 415 far 2 89 3 - 3.7-54.4 HB2 ARG 108 - QB ALA 415 far 0 92 0 - 5.3-58.1 QB LEU 84 - QB ALA 115 far 0 99 0 - 5.7-10.0 HG3 PRO 109 - QB ALA 415 far 0 100 0 - 5.9-56.7 HB2 LEU 86 - QB ALA 415 far 0 90 0 - 6.8-49.9 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 7.2-11.1 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 7.3-55.9 HG2 ARG 70 - QB ALA 115 far 0 100 0 - 7.4-17.9 QE MET 83 - QB ALA 115 far 0 71 0 - 7.5-12.8 HG3 ARG 123 - QB ALA 415 far 0 100 0 - 8.5-52.3 HG3 ARG 103 - QB ALA 415 far 0 100 0 - 9.1-53.3 HG2 ARG 78 - QB ALA 115 far 0 83 0 - 9.2-18.9 Violated in 8 structures by 0.24 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 3 out of 18 assignments used, quality = 0.93: HG LEU 118 + QB ALA 115 OK 72 73 100 98 1.9-4.0 2.1/1681=46, ~3942=38, 3888/2.1=34, 1293/1295=31...(17) HB3 PRO 109 + QB ALA 115 OK 66 73 90 100 1.8-5.4 1283/2.9=53, 1.8/1684=48, 3686=48, 2.3/1682=47...(19) HB3 PRO 112 + QB ALA 115 OK 30 100 33 91 3.7-6.4 2.3/3742=31, 3751/1678=29, ~3804=23, 144/1687=19...(17) QB ALA 61 - QB ALA 115 far 4 89 5 - 4.3-8.4 HB3 GLU 113 - QB ALA 115 far 2 99 3 - 4.2-7.1 HB2 LEU 93 - QB ALA 115 far 2 83 3 - 4.3-10.1 HB2 LEU 93 - QB ALA 415 far 2 83 3 - 4.9-54.3 HB3 PRO 112 - QB ALA 415 far 0 100 0 - 5.1-54.0 HG LEU 118 - QB ALA 415 far 0 73 0 - 5.5-55.3 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 5.6-11.9 HB3 GLU 81 - QB ALA 115 far 0 60 0 - 5.7-16.0 HG LEU 122 - QB ALA 115 far 0 73 0 - 5.8-9.5 HB3 GLU 113 - QB ALA 415 far 0 99 0 - 6.2-58.5 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 6.3-57.3 HB2 ARG 74 - QB ALA 115 far 0 97 0 - 7.4-19.0 HB3 ARG 103 - QB ALA 415 far 0 99 0 - 7.6-53.3 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.8-31.3 HG LEU 122 - QB ALA 415 far 0 73 0 - 8.9-52.0 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 1 out of 22 assignments used, quality = 0.80: HB2 PRO 109 + QB ALA 115 OK 80 100 80 100 2.8-6.6 1.8/3686=58, 2.3/1682=48, 3.0/1686=39, ~1283=32...(20) HG LEU 93 - QB ALA 115 poor 19 100 35 54 3.3-8.7 3265/1679=19, 3284/1687=19, 2.1/3253=16, 2.1/3252=8...(7) HB VAL 104 - QB ALA 115 poor 19 60 73 43 2.4-8.0 1.9/1681=26, 3589/1679=14, 4.0/1690=5, ~3582=4 HG LEU 93 - QB ALA 415 far 2 100 3 - 3.3-56.3 QG PRO 75 - QB ALA 115 far 2 99 3 - 4.9-16.1 HB2 GLU 113 - QB ALA 115 far 2 78 3 - 4.7-6.7 HB VAL 104 - QB ALA 415 far 2 60 3 - 3.1-55.4 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 5.5-11.5 QB GLU 76 - QB ALA 115 far 0 100 0 - 5.8-18.8 HB2 GLU 113 - QB ALA 415 far 0 78 0 - 5.9-58.0 QB GLN 82 - QB ALA 115 far 0 100 0 - 6.2-14.4 QB GLN 82 - QB ALA 415 far 0 100 0 - 6.3-35.4 HB2 GLU 81 - QB ALA 115 far 0 85 0 - 6.5-15.3 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 6.6-57.7 QB ARG 70 - QB ALA 115 far 0 90 0 - 6.7-14.5 QB ARG 123 - QB ALA 115 far 0 81 0 - 7.3-11.3 HB2 ARG 103 - QB ALA 415 far 0 100 0 - 7.6-53.7 QB GLU 54 - QB ALA 115 far 0 76 0 - 8.3-11.9 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 8.9-11.9 QB ARG 123 - QB ALA 415 far 0 81 0 - 9.0-34.6 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 9.5-60.2 QB GLU 54 - QB ALA 415 far 0 76 0 - 9.7-40.1 Violated in 16 structures by 1.11 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 4 out of 24 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 99 100 100 99 3.4-4.4 3859/2.9=52, 5.0=32, 3857/1263=30, 3860/1691=28...(28) HG2 PRO 109 + QB ALA 115 OK 79 97 83 99 1.9-7.4 1.8/1682=53, 2.3/3686=51, 2.3/1686=43, 2.3/1684=42...(19) HB2 LEU 118 + QB ALA 115 OK 58 100 63 93 3.7-5.6 3.1/1681=35, ~3942=26, 3.0/1683=23, 8118/2.1=22...(17) HB2 PRO 112 + QB ALA 115 OK 23 85 30 89 3.8-6.6 8210/1678=34, 2.3/3742=31, ~3804=23, 3.7/1270=16...(15) QB GLU 85 - QB ALA 115 far 7 99 8 - 4.3-10.5 QB GLU 114 - QB ALA 415 far 2 100 3 - 1.5-39.6 QB GLN 105 - QB ALA 115 far 2 78 3 - 4.5-8.4 QB GLN 105 - QB ALA 415 far 2 78 3 - 4.6-41.4 QG GLU 90 - QB ALA 115 far 2 76 3 - 2.4-11.4 QB GLN 59 - QB ALA 415 far 0 99 0 - 5.1-40.8 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 5.3-54.6 QB PRO 75 - QB ALA 115 far 0 63 0 - 5.3-15.3 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 5.6-10.4 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 6.1-53.1 QB GLN 59 - QB ALA 115 far 0 99 0 - 6.3-8.1 QB GLU 67 - QB ALA 115 far 0 100 0 - 6.3-13.8 QB GLU 85 - QB ALA 415 far 0 99 0 - 6.4-37.4 HG2 PRO 109 - QB ALA 415 far 0 97 0 - 7.3-55.7 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 8.0-12.3 QB GLN 71 - QB ALA 115 far 0 73 0 - 8.1-15.5 QG GLU 90 - QB ALA 415 far 0 76 0 - 8.5-35.1 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 8.6-55.6 HB3 GLN 64 - QB ALA 115 far 0 73 0 - 8.9-13.7 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 9.4-60.6 Violated in 4 structures by 0.03 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.75: HD2 PRO 109 + QB ALA 115 OK 75 93 80 100 2.4-8.0 3.0/3686=70, 2.3/1682=68, 1.8/3671=64, 3674=64...(20) HA MET 83 - QB ALA 115 far 0 92 0 - 6.6-13.7 HD2 PRO 109 - QB ALA 415 far 0 93 0 - 6.6-56.5 HA MET 83 - QB ALA 415 far 0 92 0 - 9.4-49.5 Violated in 13 structures by 0.91 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 8 assignments used, quality = 0.93: QD PHE 92 + QB ALA 115 OK 93 100 95 99 1.8-6.5 2.2/1688=65, 145=55, 147/1678=36, 148/1679=31...(20) HE22 GLN 107 - QB ALA 115 poor 5 78 30 21 2.6-9.0 1244/1681=12, 503/2.1=3, ~506=3, 1243/1684=2 QD PHE 92 - QB ALA 415 far 5 100 5 - 4.1-38.3 HE22 GLN 59 - QB ALA 415 far 2 99 3 - 3.5-57.0 HE22 GLN 59 - QB ALA 115 far 2 99 3 - 5.0-8.6 HE22 GLN 107 - QB ALA 415 far 0 78 0 - 6.0-53.5 H LEU 96 - QB ALA 115 far 0 95 0 - 6.0-11.0 H LEU 96 - QB ALA 415 far 0 95 0 - 7.2-55.5 Violated in 6 structures by 0.32 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.95: QE PHE 92 + QB ALA 115 OK 95 100 95 100 1.5-5.4 2.2/1687=66, 180=55, 165/1679=38, 166/1678=37...(19) QE PHE 92 - QB ALA 415 far 5 100 5 - 3.4-39.7 QD PHE 50 - QB ALA 115 far 0 71 0 - 8.3-11.1 HD2 HIS 51 - QB ALA 115 far 0 96 0 - 9.6-15.3 Violated in 2 structures by 0.24 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 3.99 A): 2 out of 8 assignments used, quality = 1.00: H GLU 114 + QB ALA 115 OK 96 97 100 100 3.6-4.5 534/2.9=75, 1279/1680=48, 1277/5.0=41, 563/1263=37...(27) H LEU 118 + QB ALA 115 OK 87 92 100 95 3.7-4.9 574/1295=58, 586/2.1=38, 4.8/1681=28, 1304/6.2=23...(12) H GLU 114 - QB ALA 415 far 2 97 3 - 2.6-58.6 H LEU 118 - QB ALA 415 far 2 92 3 - 4.0-54.7 H ALA 61 - QB ALA 115 far 0 60 0 - 6.2-10.5 H ARG 123 - QB ALA 115 far 0 93 0 - 7.6-10.5 H ALA 61 - QB ALA 415 far 0 60 0 - 8.7-58.6 H ARG 123 - QB ALA 415 far 0 93 0 - 9.5-50.9 Violated in 1 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 8 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.3 2.9=100 H ALA 115 - QB ALA 415 far 2 99 3 - 3.4-58.4 H VAL 104 - QB ALA 115 far 2 97 3 - 4.5-10.0 H VAL 104 - QB ALA 415 far 0 97 0 - 5.1-55.2 H GLY 121 - QB ALA 115 far 0 97 0 - 6.2-8.0 H GLY 121 - QB ALA 415 far 0 97 0 - 7.4-52.4 H ARG 70 - QB ALA 115 far 0 99 0 - 8.1-14.4 H GLY 128 - QB ALA 115 far 0 92 0 - 9.7-20.6 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 9 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 1.7-3.2 3.6=86, 565/2.9=57, 533/1295=45, 3.0/515=29...(23) H ALA 116 - QB ALA 415 far 2 100 3 - 4.1-58.2 H LEU 89 - QB ALA 115 far 2 100 3 - 4.4-8.4 H GLN 59 - QB ALA 115 far 0 95 0 - 5.0-8.3 H GLN 59 - QB ALA 415 far 0 95 0 - 5.1-57.9 H GLN 101 - QB ALA 115 far 0 99 0 - 5.5-10.7 H LEU 89 - QB ALA 415 far 0 100 0 - 5.9-52.7 H GLN 101 - QB ALA 415 far 0 99 0 - 7.6-55.9 H LEU 68 - QB ALA 115 far 0 97 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 6 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 3.6-5.3 543/2.9=75, 634/1691=61, 1270=55, 1663/4.6=52...(22) H GLY 110 + QB ALA 115 OK 88 90 98 100 1.8-6.4 4.0/3686=69, 540/2.9=58, 4.0/1684=52, 538/1263=51...(17) H VAL 88 - QB ALA 115 far 4 71 5 - 6.3-10.6 H GLU 113 - QB ALA 415 far 2 99 3 - 4.4-57.1 H GLY 110 - QB ALA 415 far 2 90 3 - 5.7-59.0 H VAL 88 - QB ALA 415 far 0 71 0 - 8.3-50.5 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 3.81 A): 1 out of 15 assignments used, quality = 0.99: H ALA 116 + QB ALA 117 OK 99 100 100 99 4.1-4.7 533/1695=76, 983=59, ~1624=32, ~1294=27...(17) H GLN 59 - QB ALA 63 far 7 45 15 - 4.4-6.9 H GLN 59 - QB ALA 117 far 6 81 8 - 2.8-7.7 H ALA 116 - QB ALA 417 far 2 100 3 - 3.9-54.9 H ALA 116 - QB ALA 63 far 0 63 0 - 5.5-9.5 H LEU 68 - QB ALA 63 far 0 64 0 - 6.1-9.0 H LEU 89 - QB ALA 417 far 0 100 0 - 6.9-48.5 H GLY 127 - QB ALA 117 far 0 81 0 - 6.9-17.2 H LEU 89 - QB ALA 363 far 0 64 0 - 7.1-56.5 H LEU 89 - QB ALA 63 far 0 64 0 - 7.4-12.1 H SER 79 - QB ALA 363 far 0 30 0 - 8.6-54.5 H GLN 59 - QB ALA 417 far 0 81 0 - 8.6-56.7 H GLN 101 - QB ALA 117 far 0 93 0 - 8.8-11.9 H LEU 89 - QB ALA 117 far 0 100 0 - 9.6-13.6 H SER 79 - QB ALA 417 far 0 57 0 - 9.8-46.7 Violated in 20 structures by 0.65 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 12 assignments used, quality = 0.94: H LEU 118 + QB ALA 117 OK 94 97 100 96 2.2-3.0 1304=79, 574/1695=61, 3921/5.8=13, 531/6.1=11...(12) H LEU 118 - QB ALA 417 far 2 97 3 - 4.2-58.5 H GLU 114 - QB ALA 117 far 0 93 0 - 4.6-7.0 H GLU 114 - QB ALA 417 far 0 93 0 - 5.2-54.5 H GLU 114 - QB ALA 63 far 0 55 0 - 6.0-11.4 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 6.3-15.5 H GLU 85 - QB ALA 63 far 0 31 0 - 8.2-15.5 H LEU 118 - QB ALA 63 far 0 59 0 - 8.3-12.9 H GLU 85 - QB ALA 417 far 0 60 0 - 8.5-48.1 H GLU 114 - QB ALA 363 far 0 55 0 - 8.6-57.6 H GLN 82 - QB ALA 117 far 0 99 0 - 8.7-17.8 H GLU 85 - QB ALA 363 far 0 31 0 - 8.8-56.0 Violated in 1 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 12 assignments used, quality = 0.98: H ALA 117 + QB ALA 117 OK 98 100 100 98 2.0-2.3 1296=91, 574/1694=41, 533/1693=24, 1294/4.5=18...(11) H ALA 61 - QB ALA 63 far 0 40 0 - 4.2-5.1 H GLU 90 - QB ALA 417 far 0 87 0 - 5.5-47.7 H ALA 61 - QB ALA 117 far 0 73 0 - 5.8-11.1 H ALA 117 - QB ALA 417 far 0 100 0 - 6.0-57.1 H ALA 117 - QB ALA 63 far 0 63 0 - 6.1-11.4 H GLU 90 - QB ALA 63 far 0 49 0 - 7.8-13.2 H GLY 94 - QB ALA 63 far 0 59 0 - 8.0-13.4 H GLY 94 - QB ALA 417 far 0 97 0 - 8.9-49.8 H GLU 90 - QB ALA 363 far 0 49 0 - 9.1-55.8 H VAL 77 - QB ALA 363 far 0 52 0 - 9.2-52.1 H GLY 94 - QB ALA 117 far 0 97 0 - 9.9-14.6 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 30 assignments used, quality = 0.24: HA GLU 113 + QB ALA 63 OK 24 87 43 65 3.2-12.0 3.9/3841=44, 3837/5.9=27, 3836/5.9=15 HA GLU 113 - QB ALA 117 poor 16 49 33 - 4.5-8.0 HD3 PRO 58 - QB ALA 117 far 3 64 5 - 4.6-8.4 HD3 PRO 112 - QB ALA 63 far 2 97 3 - 4.8-12.7 HA ARG 66 - QB ALA 63 far 2 90 3 - 4.8-7.4 HA GLU 113 - QB ALA 417 far 1 49 3 - 4.0-54.0 HA VAL 104 - QB ALA 117 far 1 48 3 - 3.9-9.3 QA GLY 128 - QB ALA 117 far 1 43 3 - 4.8-18.0 HA VAL 104 - QB ALA 417 far 0 48 0 - 6.3-58.1 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 6.8-10.5 HA GLU 113 - QB ALA 363 far 0 87 0 - 6.9-58.9 HD3 PRO 112 - QB ALA 417 far 0 59 0 - 7.1-50.3 HD3 PRO 112 - QB ALA 363 far 0 97 0 - 7.3-58.4 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 7.3-9.6 HA2 GLY 110 - QB ALA 63 far 0 100 0 - 7.3-15.2 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 7.6-15.7 HA GLU 54 - QB ALA 117 far 0 54 0 - 7.8-12.2 HA3 GLY 94 - QB ALA 63 far 0 63 0 - 7.9-15.4 HA LYS 80 - QB ALA 63 far 0 68 0 - 8.2-16.6 HA2 GLY 110 - QB ALA 417 far 0 64 0 - 8.2-52.9 HA GLU 81 - QB ALA 63 far 0 89 0 - 8.2-19.4 HA GLU 81 - QB ALA 117 far 0 51 0 - 8.3-18.2 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 8.3-10.8 HA ARG 48 - QB ALA 417 far 0 49 0 - 8.8-45.4 HD2 PRO 97 - QB ALA 117 far 0 64 0 - 8.9-11.8 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 8.9-58.0 HA GLU 54 - QB ALA 63 far 0 92 0 - 8.9-11.0 HA ARG 48 - QB ALA 363 far 0 87 0 - 9.0-52.5 HD2 PRO 97 - QB ALA 417 far 0 64 0 - 9.2-57.1 QA GLY 128 - QB ALA 63 far 0 78 0 - 9.8-26.0 Violated in 18 structures by 1.86 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 2 out of 9 assignments used, quality = 1.00: H GLN 64 + QB ALA 63 OK 99 99 100 99 2.1-3.0 911=88, 180/2.9=44, 907/2326=25, 393/2.1=24...(22) H LEU 62 + QB ALA 63 OK 85 92 100 92 3.8-4.4 176/900=41, 876/2.1=24, 175/863=18, 2247/2225=13...(18) H LEU 62 - QB ALA 117 far 0 54 0 - 4.9-10.4 H GLN 64 - QB ALA 117 far 0 62 0 - 7.4-13.7 H LEU 93 - QB ALA 117 far 0 64 0 - 7.9-13.2 H LEU 93 - QB ALA 417 far 0 64 0 - 8.8-49.8 H LEU 93 - QB ALA 63 far 0 100 0 - 9.0-12.6 H LEU 62 - QB ALA 417 far 0 54 0 - 9.6-53.9 H LEU 93 - QB ALA 363 far 0 100 0 - 9.6-57.9 Violated in 6 structures by 0.02 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.00 A): 2 out of 6 assignments used, quality = 0.92: H LEU 65 + QB ALA 63 OK 80 81 100 100 4.1-5.0 934=75, 4.6/911=47, 202/2.9=41, 3.6/2062=35...(24) H ARG 66 + QB ALA 63 OK 61 68 95 94 4.3-5.6 2319/2.1=50, 4.6/934=39, 181/911=28, 948/5.9=16...(18) HE ARG 44 - QB ALA 417 far 0 51 0 - 6.9-39.9 HE ARG 44 - QB ALA 363 far 0 89 0 - 8.3-47.0 H LEU 65 - QB ALA 117 far 0 45 0 - 8.5-13.7 H ARG 66 - QB ALA 117 far 0 36 0 - 9.0-13.2 Violated in 18 structures by 0.24 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 13 assignments used, quality = 0.86: H ALA 63 + QB ALA 63 OK 69 73 100 93 2.0-2.3 2.9=73, 180/911=29, 389/2225=19, 202/934=15...(12) H ALA 117 + QB ALA 117 OK 56 61 100 92 2.0-2.3 2.9=73, 574/3.6=32, 1294/4.5=19, 533/983=11...(11) H ALA 63 - QB ALA 117 far 0 40 0 - 5.3-11.5 H GLU 90 - QB ALA 417 far 0 63 0 - 5.5-47.7 H ALA 117 - QB ALA 417 far 0 61 0 - 6.0-57.1 H ALA 117 - QB ALA 63 far 0 99 0 - 6.1-11.4 H GLU 90 - QB ALA 63 far 0 100 0 - 7.8-13.2 H GLY 94 - QB ALA 63 far 0 76 0 - 8.0-13.4 H HIS 51 - QB ALA 63 far 0 65 0 - 8.5-10.7 H GLY 94 - QB ALA 417 far 0 41 0 - 8.9-49.8 H GLU 90 - QB ALA 363 far 0 100 0 - 9.1-55.8 H VAL 77 - QB ALA 363 far 0 60 0 - 9.2-52.1 H GLY 94 - QB ALA 117 far 0 41 0 - 9.9-14.6 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 3 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.4-3.0 817=97, 153/2.9=49, 3.0/2106=42, 814/2077=37...(13) H HIS 51 - QB ALA 55 far 0 99 0 - 7.7-9.8 H ALA 63 - QB ALA 55 far 0 97 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 2 out of 3 assignments used, quality = 0.96: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.1-2.3 2.9=100 H GLU 54 + QB ALA 55 OK 79 90 98 90 4.3-4.6 3.0/2113=28, 4.6/1709=26, 4.8/1710=24, 1344/5.5=17...(15) H GLU 53 - QB ALA 55 far 7 65 10 - 4.0-6.2 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.54 A): 1 out of 9 assignments used, quality = 0.91: HB2 GLU 53 + QB ALA 55 OK 91 97 98 96 2.3-3.6 2.5/1710=62, 2096/1707=31, 8142/1601=29, ~810=26...(16) QB ARG 123 - QB ALA 55 far 0 97 0 - 7.5-13.7 HB3 PRO 126 - QB ALA 55 far 0 87 0 - 8.0-23.3 HB3 GLU 125 - QB ALA 55 far 0 63 0 - 8.3-19.0 HB3 GLN 101 - QB ALA 55 far 0 95 0 - 8.5-15.6 HB3 PRO 98 - QB ALA 55 far 0 71 0 - 8.5-16.3 HB2 LEU 65 - QB ALA 55 far 0 89 0 - 9.4-14.4 HG LEU 122 - QB ALA 55 far 0 60 0 - 9.9-15.7 HB VAL 104 - QB ALA 55 far 0 100 0 - 9.9-15.5 Violated in 1 structures by 0.00 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.96: QG GLU 53 + QB ALA 55 OK 96 99 98 100 1.7-4.4 2077=90, 2.5/1709=60, 814/1707=37, 2078/5.2=25...(17) HB2 GLU 60 - QB ALA 55 far 0 85 0 - 5.5-7.9 HB3 GLN 64 - QB ALA 55 far 0 100 0 - 7.8-12.3 QG GLU 90 - QB ALA 55 far 0 100 0 - 7.9-17.4 Violated in 15 structures by 0.27 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 65 + QB ALA 95 OK 92 99 93 100 2.1-14.3 2.1/1712=77, 8295=73, 281/278=70, 272/267=48...(19) QD2 LEU 65 - QB ALA 395 far 5 99 5 - 3.2-30.0 HG2 ARG 44 - QB ALA 95 far 0 95 0 - 8.8-18.2 HG2 ARG 44 - QB ALA 395 far 0 95 0 - 9.8-45.8 Violated in 7 structures by 0.74 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.88: QD1 LEU 65 + QB ALA 95 OK 88 98 90 99 3.1-12.5 2.1/1711=65, 284/278=61, 8288/1716=52, 271/267=45...(16) QD1 LEU 65 - QB ALA 395 far 5 98 5 - 4.4-30.6 QD2 LEU 89 - QB ALA 95 far 0 71 0 - 5.6-9.0 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 5.7-10.7 QD1 LEU 84 - QB ALA 95 far 0 76 0 - 8.3-12.8 HG LEU 73 - QB ALA 95 far 0 60 0 - 9.4-18.2 Violated in 15 structures by 0.80 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.95: QB TYR 52 + QB ALA 95 OK 95 100 95 100 1.6-15.5 2.1/246=66, 2059=61, 2.5/8166=57, 791/1727=53...(18) QB TYR 52 - QB ALA 395 far 5 100 5 - 2.2-40.2 HB3 TRP 72 - QB ALA 95 far 0 68 0 - 5.3-20.8 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 9.9-15.3 Violated in 1 structures by 0.59 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 1 out of 7 assignments used, quality = 0.41: HB2 PHE 50 + QB ALA 95 OK 41 97 43 100 3.5-19.9 2.5/278=95, 2012=82, 1.8/2008=62, 4.4/1723=59...(15) HB2 PHE 50 - QB ALA 395 far 5 97 5 - 4.1-54.4 HB2 PHE 47 - QB ALA 95 far 0 100 0 - 6.6-20.0 QD ARG 46 - QB ALA 95 far 0 90 0 - 7.8-22.2 HD2 ARG 108 - QB ALA 95 far 0 100 0 - 8.6-17.7 HB2 PHE 47 - QB ALA 395 far 0 100 0 - 8.6-50.5 HD2 ARG 108 - QB ALA 395 far 0 100 0 - 9.6-59.4 Violated in 20 structures by 2.65 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.36 A): 3 out of 13 assignments used, quality = 0.99: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.1-5.0 3.4/1111=80, 4.9=71, 2.9/1725=69, ~431=38...(19) HD2 PRO 97 + QB ALA 95 OK 40 81 53 95 4.8-6.3 4.8/3311=42, 789/1727=38, 6.4=32, 3426/246=31...(12) HA LEU 62 + QB ALA 95 OK 26 90 38 76 4.0-13.9 2369/1711=35, 2368/1712=23, 112/160=19, 4.9/3310=16...(8) HA LEU 62 - QB ALA 395 far 5 90 5 - 5.8-58.1 HD3 PRO 58 - QB ALA 95 far 2 87 3 - 5.5-13.0 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 6.1-11.4 HA2 GLY 110 - QB ALA 95 far 0 78 0 - 7.2-15.4 HA ARG 66 - QB ALA 95 far 0 100 0 - 7.3-16.1 HD3 PRO 58 - QB ALA 395 far 0 87 0 - 8.5-52.8 HA GLU 113 - QB ALA 95 far 0 100 0 - 8.7-12.2 HA ARG 66 - QB ALA 395 far 0 100 0 - 9.4-54.9 HA VAL 104 - QB ALA 95 far 0 100 0 - 9.7-11.9 HA GLU 113 - QB ALA 395 far 0 100 0 - 9.9-56.9 Violated in 9 structures by 0.06 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.62: HA PHE 92 + QB ALA 95 OK 62 63 100 98 1.9-3.1 3232=43, 8288/1712=42, 3.0/1728=31, 3240/278=26...(21) HA GLU 90 - QB ALA 95 far 2 89 3 - 3.7-8.3 HB3 SER 111 - QB ALA 95 far 0 65 0 - 6.4-13.1 HA ILE 100 - QB ALA 95 far 0 97 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 2 out of 10 assignments used, quality = 0.83: HA TYR 52 + QB ALA 95 OK 70 73 95 100 2.6-17.6 2.5/1713=78, 2.9/1727=72, 3.7/246=59, 5.3/1718=39...(14) HA PHE 50 + QB ALA 95 OK 43 90 48 100 3.9-21.4 81/278=72, 3.0/1714=54, 4.8/1718=46, 2038/8174=46...(14) HA PHE 50 - QB ALA 395 far 5 90 5 - 4.0-55.8 HA TYR 52 - QB ALA 395 far 4 73 5 - 3.1-58.2 HA GLN 64 - QB ALA 95 far 0 100 0 - 7.1-16.1 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 7.6-12.2 HA ALA 63 - QB ALA 95 far 0 73 0 - 7.8-12.8 HA GLN 64 - QB ALA 395 far 0 100 0 - 8.0-57.5 HA ALA 102 - QB ALA 95 far 0 99 0 - 8.7-12.0 HA ALA 63 - QB ALA 395 far 0 73 0 - 9.2-57.9 Violated in 1 structures by 0.63 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.93: HA HIS 51 + QB ALA 95 OK 93 100 95 99 1.5-20.8 3.0/8174=54, 151/1727=53, 3.0/787=34, 3.0/2051=32...(16) HA HIS 51 - QB ALA 395 far 5 100 5 - 1.7-57.7 Violated in 2 structures by 0.87 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.94: HE22 GLN 91 + QB ALA 95 OK 94 99 100 95 1.6-4.5 1162=53, 1.7/1720=49, 446/1111=44, ~416=22...(9) Violated in 3 structures by 0.03 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 2 out of 4 assignments used, quality = 0.77: HE21 GLN 91 + QB ALA 95 OK 63 65 100 96 1.8-5.2 1.7/1719=74, 1064=35, ~446=31, 3.5/3310=21...(9) HE22 GLN 101 + QB ALA 95 OK 38 93 48 85 4.5-9.1 447/1111=25, 1206/5.7=25, 1209/5.7=22, 1.7/8163=22...(9) HE22 GLN 105 - QB ALA 95 far 0 100 0 - 5.9-9.9 HE22 GLN 71 - QB ALA 95 far 0 71 0 - 6.8-25.7 Violated in 9 structures by 0.28 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 3 assignments used, quality = 0.99: H LEU 96 + QB ALA 95 OK 97 98 100 99 2.5-3.3 3.6=89, 445/1111=46, 1189/3311=31, 1186/5.7=21...(17) QD PHE 92 + QB ALA 95 OK 67 68 100 98 2.9-4.6 2.2/160=47, 3.7/1716=42, 2395/1712=37, 2402/1711=25...(24) HE22 GLN 59 - QB ALA 95 far 0 57 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 3 out of 5 assignments used, quality = 0.88: QD PHE 50 + QB ALA 95 OK 75 100 75 100 1.7-16.9 278=97, 2.2/1723=50, 284/1712=36, 281/1711=35...(18) HD2 HIS 51 + QB ALA 95 OK 35 97 43 84 1.9-22.6 4.0/8174=33, 4.6/1718=27, 4.0/2051=21, 320/787=20...(11) QE PHE 92 + QB ALA 95 OK 25 78 35 89 4.1-5.9 160=36, 2.2/1721=24, 167/3311=21, 5.6/1716=19...(17) QD PHE 50 - QB ALA 395 far 5 100 5 - 2.3-39.0 HD2 HIS 51 - QB ALA 395 far 2 97 3 - 3.3-58.0 Violated in 10 structures by 0.40 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.69: QE PHE 50 + QB ALA 95 OK 69 89 78 100 2.8-16.1 267=88, 2.2/278=85, 60/246=53, 271/1712=40...(17) QE PHE 50 - QB ALA 395 far 4 89 5 - 3.4-40.4 Violated in 17 structures by 1.63 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 9 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.4 2.9=100 HE21 GLN 101 - QB ALA 95 far 2 99 3 - 4.4-8.0 H GLY 57 - QB ALA 95 far 0 96 0 - 5.6-14.2 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 6.0-15.3 H GLY 57 - QB ALA 395 far 0 96 0 - 8.2-54.1 H PHE 47 - QB ALA 95 far 0 78 0 - 8.3-20.5 H PHE 47 - QB ALA 395 far 0 78 0 - 8.3-50.4 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 8.3-11.8 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 8.4-59.7 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 3.5-4.5 1177=80, 431/1111=75, 3.6/3274=50, 434/2.1=44...(22) H ALA 61 - QB ALA 95 far 2 81 3 - 5.3-12.9 H GLU 90 - QB ALA 95 far 2 81 3 - 5.3-8.4 H ALA 61 - QB ALA 395 far 0 81 0 - 7.3-56.7 H ALA 117 - QB ALA 395 far 0 99 0 - 9.2-52.3 H ALA 117 - QB ALA 95 far 0 99 0 - 9.2-11.8 Violated in 10 structures by 0.14 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 2 out of 7 assignments used, quality = 0.98: H LEU 93 + QB ALA 95 OK 96 96 100 100 4.2-5.3 3.6/1716=80, 2.9/3274=77, 422/1725=73, 439/2.9=72...(23) HE1 HIS 51 + QB ALA 95 OK 55 96 63 92 3.1-25.1 5.3/8174=52, 5.3/2051=40, 6.4/1718=39, 7.4/787=25...(7) H LEU 62 - QB ALA 95 poor 19 68 33 85 5.5-12.5 887/1712=42, 187/160=37, 3.6/3310=27, 2407/1711=13...(8) HE1 HIS 51 - QB ALA 395 far 2 96 3 - 6.1-59.9 H GLN 64 - QB ALA 95 far 2 89 3 - 6.4-14.5 H LEU 62 - QB ALA 395 far 0 68 0 - 6.7-57.1 H GLN 64 - QB ALA 395 far 0 89 0 - 6.9-59.0 Violated in 2 structures by 0.03 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.95: H TYR 52 + QB ALA 95 OK 95 100 95 100 1.5-19.5 792=99, 151/1718=54, 791/1713=52, 2.9/8166=52...(20) H TYR 52 - QB ALA 395 far 5 100 5 - 1.7-59.1 H GLN 71 - QB ALA 95 far 0 98 0 - 6.7-22.0 Violated in 1 structures by 0.79 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 3.4-5.1 3.0/1716=93, 2401/1712=73, 426/1111=70, 428/3274=65...(18) Violated in 0 structures by 0.00 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 2 out of 11 assignments used, quality = 0.88: HB3 ARG 78 + QG2 VAL 77 OK 82 98 85 98 2.9-4.9 2.9/1730=50, 1026/1738=42, 2776/2.1=33, 1019/1737=28...(18) QG ARG 108 + QG2 VAL 77 OK 35 98 38 94 1.8-16.2 2.5/1733=48, 2.5/1734=43, 3629=41, 3629/2.1=20...(11) ?HB3 LEU 73 - QG2 VAL 77 poor 12 60 20 - 2.0-10.5 QG ARG 108 - QG2 VAL 377 far 2 98 3 - 2.6-32.7 HB3 LYS 80 - QG2 VAL 77 far 2 81 3 - 3.4-10.7 HB3 LYS 80 - QG2 VAL 377 far 0 81 0 - 5.6-59.0 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 5.6-12.4 HG3 ARG 70 - QG2 VAL 377 far 0 98 0 - 7.3-54.2 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 7.8-17.0 QB ALA 117 - QG2 VAL 77 far 0 100 0 - 8.7-18.9 QB ALA 117 - QG2 VAL 377 far 0 100 0 - 9.9-18.8 Violated in 12 structures by 0.17 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 1 out of 19 assignments used, quality = 0.71: HG2 ARG 78 + QG2 VAL 77 OK 71 85 90 93 1.9-4.9 1018/1737=29, 2.9/1729=29, 1025/1738=25, 1.8/2786=20...(19) QE MET 83 - QG2 VAL 77 poor 17 73 45 50 1.6-8.1 1643/2694=17, 1645/1729=16, 1025/1738=9, 996/1739=7...(8) HB2 ARG 108 - QG2 VAL 77 far 14 93 15 - 1.8-19.6 HB2 LEU 86 - QG2 VAL 77 far 7 92 8 - 3.6-12.9 ?HB3 LEU 73 - QG2 VAL 77 far 4 29 13 - 2.0-10.5 QD LYS 80 - QG2 VAL 77 far 2 99 3 - 2.8-9.6 HB2 ARG 108 - QG2 VAL 377 far 2 93 3 - 3.9-46.9 QE MET 83 - QG2 VAL 377 far 2 73 3 - 4.4-27.3 QB LEU 84 - QG2 VAL 377 far 0 99 0 - 5.2-36.8 QD LYS 80 - QG2 VAL 377 far 0 99 0 - 5.2-43.0 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 5.3-12.3 HG3 PRO 109 - QG2 VAL 77 far 0 100 0 - 6.0-20.8 HG3 PRO 109 - QG2 VAL 377 far 0 100 0 - 6.3-45.5 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 6.3-9.9 HG LEU 89 - QG2 VAL 77 far 0 87 0 - 6.6-19.0 HG LEU 89 - QG2 VAL 377 far 0 87 0 - 6.8-52.0 HG2 ARG 70 - QG2 VAL 377 far 0 100 0 - 8.0-55.6 HB2 LEU 62 - QG2 VAL 377 far 0 100 0 - 8.6-48.1 HB2 LEU 86 - QG2 VAL 377 far 0 92 0 - 9.6-54.8 Violated in 6 structures by 0.29 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 2 out of 15 assignments used, quality = 0.97: QB GLU 76 + QG2 VAL 77 OK 95 100 95 100 2.2-5.0 2.5/8159=54, 2.5/1736=47, 4.0/1737=47, 3.1/1741=44...(21) QG PRO 75 + QG2 VAL 77 OK 46 99 53 87 1.6-7.5 3.5/2694=36, 4.8/1741=29, 2.2/1735=26, 1017/1737=20...(10) HB2 GLU 81 - QG2 VAL 77 far 12 81 15 - 2.5-11.5 HB2 PRO 109 - QG2 VAL 77 far 5 100 5 - 4.7-20.6 HB2 PRO 109 - QG2 VAL 377 far 2 100 3 - 4.2-45.6 HB2 GLU 113 - QG2 VAL 77 far 2 73 3 - 4.7-15.7 QB GLN 82 - QG2 VAL 77 lone 0 99 28 2 1.7-8.0 5.4/2975=1 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 5.1-10.3 QG PRO 75 - QG2 VAL 377 far 0 99 0 - 6.0-35.4 QB ARG 70 - QG2 VAL 377 far 0 93 0 - 6.6-37.9 HB2 GLU 113 - QG2 VAL 377 far 0 73 0 - 8.7-48.8 HG LEU 93 - QG2 VAL 377 far 0 100 0 - 9.3-52.5 HG LEU 93 - QG2 VAL 77 far 0 100 0 - 9.8-18.8 QB GLN 82 - QG2 VAL 377 far 0 99 0 - 10.0-39.1 QB GLU 76 - QG2 VAL 377 far 0 100 0 - 10.0-36.7 Violated in 10 structures by 0.23 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 8 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HG3 GLU 81 - QG2 VAL 77 far 2 95 3 - 4.0-11.7 HG3 GLU 113 - QG2 VAL 77 far 2 89 3 - 3.6-14.4 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 4.4-10.7 HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 6.1-56.0 HG3 GLU 113 - QG2 VAL 377 far 0 89 0 - 6.5-51.0 HG3 GLU 41 - QG2 VAL 77 far 0 95 0 - 7.7-21.0 HG3 GLU 81 - QG2 VAL 377 far 0 95 0 - 10.0-56.1 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.51: HD3 ARG 108 + QG2 VAL 77 OK 51 100 53 98 2.5-19.0 1.8/1734=68, 3640=61, 8201/2.1=42, 2.5/3629=42...(8) HD3 ARG 70 - QG2 VAL 77 far 8 76 10 - 3.7-11.9 HD3 ARG 108 - QG2 VAL 377 far 2 100 3 - 3.1-49.6 HD3 ARG 70 - QG2 VAL 377 far 0 76 0 - 5.6-54.6 HA CYS 69 - QG2 VAL 77 far 0 71 0 - 7.4-14.2 Violated in 18 structures by 4.81 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.47: HD2 ARG 108 + QG2 VAL 77 OK 47 100 48 99 2.0-17.8 1.8/1733=83, 3639=55, 2.5/3629=46, 3639/2.1=41...(9) HD2 ARG 108 - QG2 VAL 377 far 2 100 3 - 4.4-49.0 HB2 PHE 47 - QG2 VAL 77 far 0 100 0 - 9.0-18.0 Violated in 18 structures by 4.61 A. Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 2 out of 8 assignments used, quality = 0.84: HD2 PRO 75 + QG2 VAL 77 OK 77 99 78 100 2.0-9.1 3637/1733=66, 3.6/2694=62, 310/1741=60, 2706/1739=56...(13) HB3 SER 79 + QG2 VAL 77 OK 33 97 38 91 2.2-7.6 3.7/2766=52, 7.1/1738=32, 7.4/1730=24, 7.3/1729=21...(10) HB3 SER 111 - QG2 VAL 77 far 5 95 5 - 5.5-15.8 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 6.5-13.9 HD2 PRO 75 - QG2 VAL 377 far 0 99 0 - 7.6-54.0 HA PRO 112 - QG2 VAL 77 far 0 65 0 - 8.1-17.3 HA PRO 112 - QG2 VAL 377 far 0 65 0 - 8.7-49.5 HB3 SER 111 - QG2 VAL 377 far 0 95 0 - 9.4-50.2 Violated in 6 structures by 0.15 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 1 out of 7 assignments used, quality = 0.99: HA GLU 76 + QG2 VAL 77 OK 99 99 100 100 4.1-5.1 3.6/1737=73, 3.0/1741=64, 3.9/8159=56, 2.5/1731=55...(15) HA LEU 86 - QG2 VAL 77 far 7 97 8 - 4.8-13.7 HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 6.0-21.1 HA GLU 67 - QG2 VAL 377 far 0 96 0 - 6.8-55.9 HA GLU 67 - QG2 VAL 77 far 0 96 0 - 8.9-16.1 HA LEU 86 - QG2 VAL 377 far 0 97 0 - 9.3-55.6 HA GLU 60 - QG2 VAL 377 far 0 76 0 - 9.3-49.1 Violated in 17 structures by 0.29 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 1 out of 3 assignments used, quality = 0.99: H VAL 77 + QG2 VAL 77 OK 99 99 100 100 1.7-2.4 1016/2.1=52, 1028=51, 2763/2.1=47, 295/1738=41...(21) H GLY 94 - QG2 VAL 377 far 0 95 0 - 9.9-53.1 H ALA 117 - QG2 VAL 77 far 0 63 0 - 10.0-21.5 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 6 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 1.7-3.1 1024/2.1=57, 295/1737=57, 4.3=52, 2764/2.1=32...(20) H ARG 108 - QG2 VAL 77 far 7 73 10 - 3.9-21.1 H LEU 84 - QG2 VAL 77 far 0 99 0 - 5.0-10.1 H ARG 108 - QG2 VAL 377 far 0 73 0 - 6.1-46.8 H LEU 84 - QG2 VAL 377 far 0 99 0 - 6.4-55.5 H GLY 106 - QG2 VAL 77 far 0 68 0 - 8.9-25.2 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.61: H ARG 74 + QG2 VAL 77 OK 61 98 65 95 1.7-10.5 1004=64, 292/1741=50, 2706/1735=34, 5.9/2694=34...(9) H ARG 48 - QG2 VAL 77 far 0 97 0 - 9.8-19.6 Violated in 16 structures by 1.76 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 2.8-4.5 294/1737=76, 3.0/1736=61, 2770/2.1=59, 296/1738=55...(16) Violated in 6 structures by 0.08 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 - 9.3-30.6 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 2 out of 12 assignments used, quality = 1.00: HB3 LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.9-3.2 3.1=95, 3.0/931=43, 3317/2.1=43, 1187/1189=29...(21) QG2 ILE 100 + QD2 LEU 96 OK 82 97 85 100 1.6-5.0 3465=81, 1609/2.1=63, 3.0/3472=42, 2.1/3464=29...(31) QD1 LEU 118 - QD2 LEU 96 far 14 81 18 - 4.2-9.2 QD2 LEU 118 - QD2 LEU 96 far 5 100 5 - 3.9-8.3 QD1 LEU 93 - QD2 LEU 96 far 4 73 5 - 3.9-6.7 QD2 LEU 86 - QD2 LEU 96 far 0 81 0 - 5.2-13.6 QD1 LEU 118 - QD2 LEU 396 far 0 81 0 - 5.3-30.5 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 5.6-9.7 QD2 LEU 118 - QD2 LEU 396 far 0 100 0 - 5.8-28.7 QD1 LEU 93 - QD2 LEU 396 far 0 73 0 - 6.8-29.0 QD2 LEU 86 - QD2 LEU 396 far 0 81 0 - 9.4-23.3 QG1 VAL 77 - QD2 LEU 96 far 0 99 0 - 9.5-21.6 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 = 0.95: QG1 VAL 119 + QD2 LEU 96 OK 95 100 95 100 1.6-8.8 3949=100, 3951/2.1=70, 3952/2.1=64, 2.1/1753=64...(19) QG1 VAL 119 - QD2 LEU 396 far 5 100 5 - 1.8-30.5 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 5.5-11.2 Violated in 1 structures by 0.27 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 HB3 PRO 109 - QD2 LEU 96 far 5 100 5 - 4.6-12.9 QB ALA 61 - QD2 LEU 96 far 5 98 5 - 3.4-11.4 QB ALA 61 - QD2 LEU 396 far 2 98 3 - 4.2-30.6 HB3 PRO 112 - QD2 LEU 96 far 2 73 3 - 4.5-10.9 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 7.2-14.5 HB3 PRO 109 - QD2 LEU 396 far 0 100 0 - 9.1-59.1 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 9.3-16.0 HB2 LYS 80 - QD2 LEU 96 far 0 97 0 - 9.9-22.2 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 4 out of 10 assignments used, quality = 1.00: HB2 GLN 101 + QD2 LEU 96 OK 100 100 100 100 1.7-4.3 4062/2.1=62, 3.0/1752=47, 2725/3472=47, ~3513=44...(39) HG3 GLN 101 + QD2 LEU 96 OK 91 99 93 100 1.9-5.9 4092/2.1=65, 3.8/1752=41, ~3324=39, ~3503=38...(36) HB3 PRO 58 + QD2 LEU 96 OK 78 93 85 98 2.8-10.5 2140/1753=52, 2139/3949=49, 2175/167=35, 2173/240=31...(17) HB3 PRO 97 + QD2 LEU 96 OK 54 68 80 100 3.6-6.5 2.3/1748=64, 3.0/3414=61, 3.0/3413=61, 2.3/3410=39...(23) HB3 PRO 58 - QD2 LEU 396 far 5 93 5 - 3.6-57.2 QB GLU 99 - QD2 LEU 96 far 5 92 5 - 5.6-8.2 QG PRO 126 - QD2 LEU 396 far 0 99 0 - 9.4-29.3 QB PRO 75 - QD2 LEU 96 far 0 63 0 - 9.5-19.7 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 9.6-15.6 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.6-16.9 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 1 out of 10 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 1.6-4.8 2.3/3414=77, 2.3/3413=77, 3411=64, 3408/931=60...(26) QB GLN 107 - QD2 LEU 96 far 5 100 5 - 5.3-9.9 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 6.8-12.7 HB2 LEU 87 - QD2 LEU 96 far 0 73 0 - 6.8-14.9 QB GLN 107 - QD2 LEU 396 far 0 100 0 - 7.8-40.1 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 8.0-14.4 HG3 GLU 76 - QD2 LEU 96 far 0 85 0 - 8.9-23.4 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 9.0-17.1 HB2 PRO 126 - QD2 LEU 396 far 0 98 0 - 9.1-45.5 HB2 GLN 64 - QD2 LEU 396 far 0 83 0 - 9.6-54.3 Violated in 5 structures by 0.07 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.92: QB TYR 52 + QD2 LEU 96 OK 92 100 93 100 3.2-13.8 2.1/252=90, 2060=78, 229/240=64, 1713/3311=52...(13) HB2 ASP 120 - QD2 LEU 96 far 6 85 8 - 5.3-10.0 QB TYR 52 - QD2 LEU 396 far 5 100 5 - 3.5-38.5 HB2 ASP 120 - QD2 LEU 396 far 0 85 0 - 6.5-52.3 HB3 TRP 72 - QD2 LEU 96 far 0 78 0 - 8.5-21.8 Violated in 7 structures by 0.72 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 3 out of 15 assignments used, quality = 0.97: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 1.4-4.4 3413=66, 1.8/3414=62, 3.8/931=51, 2.3/1748=50...(29) HA VAL 104 + QD2 LEU 96 OK 39 99 40 97 4.2-6.8 2.3/3592=55, ~3591=44, 3590/2.1=35, ~3589=29...(14) HD3 PRO 58 + QD2 LEU 96 OK 28 97 35 84 3.8-9.9 2156/1753=41, 2161/252=32, 2160/240=28, 3.0/8178=21...(11) HA3 GLY 94 - QD2 LEU 96 far 7 90 8 - 3.9-7.6 HA GLU 54 - QD2 LEU 96 far 7 65 10 - 4.3-13.3 HD3 PRO 58 - QD2 LEU 396 far 5 97 5 - 4.5-55.9 HA2 GLY 110 - QD2 LEU 96 far 2 92 3 - 4.9-13.7 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 5.4-12.1 HA GLU 54 - QD2 LEU 396 far 0 65 0 - 5.7-57.2 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 5.9-13.5 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 6.4-53.7 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 6.7-11.1 HA GLU 113 - QD2 LEU 396 far 0 99 0 - 8.1-56.8 HA ARG 66 - QD2 LEU 96 far 0 100 0 - 9.2-17.3 HD2 PRO 126 - QD2 LEU 96 far 0 87 0 - 9.8-17.4 Violated in 4 structures by 0.07 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.5-4.2 3500/2.1=95, 3502=82, 3509/3.1=82, 2.9/1141=60...(34) Violated in 0 structures by 0.00 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QG2 VAL 119 OK 92 100 93 100 1.5-9.5 3949/2.1=71, 2.1/1754=66, 240/238=44, 252/250=43...(24) QD2 LEU 96 - QG2 VAL 419 far 5 100 5 - 2.6-29.8 Violated in 3 structures by 0.34 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 96 + QG2 VAL 119 OK 87 95 93 100 1.9-7.6 2.1/1753=68, 3319/2.1=67, 2.1/3956=43, ~3949=40...(20) QD1 LEU 96 - QG2 VAL 419 far 5 95 5 - 4.4-29.4 Violated in 12 structures by 0.48 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 3 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 87 100 90 97 1.7-4.6 2.3/2140=33, 2.3/2131=32, 2.3/2156=31, 2.3/2145=25...(23) HG2 PRO 97 + QG2 VAL 119 OK 36 87 70 60 2.1-14.3 3411/1753=16, 3429/238=15, 2.3/1758=15, 606/2.1=9...(9) QG GLU 54 - QG2 VAL 119 far 10 100 10 - 4.1-8.2 HG2 PRO 97 - QG2 VAL 419 far 0 87 0 - 4.7-57.4 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 6.8-12.0 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 8.5-12.2 HG3 GLU 67 - QG2 VAL 119 far 0 96 0 - 9.7-17.4 HB2 LEU 89 - QG2 VAL 419 far 0 100 0 - 10.0-52.5 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.83: QD ARG 123 + QG2 VAL 119 OK 83 85 100 98 1.7-4.2 4025=84, 4027/1761=42, 4028/2.1=36, 4040/238=30...(10) Violated in 5 structures by 0.03 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 1.9-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 3 out of 10 assignments used, quality = 0.98: HD3 PRO 58 + QG2 VAL 119 OK 89 93 95 100 1.7-5.0 2156=71, 1.8/2145=55, 3.0/2140=53, 3.0/2131=52...(21) HD2 PRO 97 + QG2 VAL 119 OK 77 97 85 94 2.4-13.9 3413/1753=44, 4.8/1754=38, 3423/3974=32, 3426/250=28...(15) HA GLU 54 + QG2 VAL 119 OK 28 100 38 76 3.9-6.8 2183/238=52, 2184/250=38, 7.6/3957=7, 2141/2140=5...(7) HD2 PRO 97 - QG2 VAL 419 far 2 97 3 - 3.8-56.6 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 6.0-14.9 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 6.3-15.3 HA2 GLY 110 - QG2 VAL 119 far 0 97 0 - 7.3-13.8 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 7.5-13.3 HD3 PRO 98 - QG2 VAL 419 far 0 99 0 - 7.7-58.7 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 8.2-16.4 Violated in 1 structures by 0.02 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 2 out of 7 assignments used, quality = 0.91: HA ALA 116 + QG2 VAL 119 OK 88 93 95 99 1.8-5.6 3960/2.1=80, 624/806=49, 3959/2.1=48, 2136/2131=35...(16) HA ALA 115 + QG2 VAL 119 OK 23 68 43 80 3.8-7.9 3883/2.1=32, 3.6/980=17, 3884/6.2=15, 584/3979=15...(12) HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 6.6-14.4 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 6.6-13.4 HA ALA 115 - QG2 VAL 419 far 0 68 0 - 8.2-57.7 HD2 PRO 98 - QG2 VAL 419 far 0 95 0 - 8.6-57.4 HA LEU 89 - QG2 VAL 419 far 0 71 0 - 9.3-52.0 Violated in 9 structures by 0.16 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 2 out of 8 assignments used, quality = 0.99: HD2 PRO 58 + QG2 VAL 119 OK 97 99 98 100 2.0-5.1 1.8/2156=72, 2145=70, 3.0/2140=60, 3.0/2131=59...(16) HA LEU 96 + QG2 VAL 119 OK 62 85 78 94 3.3-12.6 3.7/1753=60, 3.7/1754=60, 4.3/3956=35, 3.8/1758=21...(9) HA LEU 96 - QG2 VAL 419 far 2 85 3 - 5.0-54.5 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.2-8.1 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.3-9.9 HA GLU 114 - QG2 VAL 419 far 0 100 0 - 8.0-58.4 HA ALA 63 - QG2 VAL 119 far 0 90 0 - 8.5-12.0 HA GLU 85 - QG2 VAL 119 far 0 96 0 - 8.9-16.4 Violated in 2 structures by 0.02 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.89: HA ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.8-4.5 3.0/806=65, 4027/4025=55, 3.0/1488=46, 3.0/1491=44...(15) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 7.2-12.7 Violated in 1 structures by 0.03 A. Peak 1762 from c13no.peaks (-0.62, -0.65, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 73 + QD2 LEU 73 OK 91 91 - 100 Peak 1763 from c13no.peaks (4.31, 1.28, 22.46 ppm; 2.81 A): 2 out of 4 assignments used, quality = 0.95: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 + QG2 THR 56 OK 72 100 90 81 2.3-5.5 2.1/1768=41, 2.9/894=28, 2256/1776=16, 5.9/2233=11...(11) HB2 SER 111 - QG2 THR 56 far 0 100 0 - 8.6-14.9 HA ARG 123 - QG2 THR 56 far 0 92 0 - 9.5-16.6 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 2 out of 7 assignments used, quality = 0.99: HA GLU 54 + QG2 THR 56 OK 97 100 98 100 3.8-5.0 2183/236=73, 2111/111=70, 2186/818=60, 2185/827=59...(20) HD3 PRO 58 + QG2 THR 56 OK 79 81 100 98 4.6-6.3 4.8/827=61, 859/865=50, 2160/236=42, 2161/248=37...(9) QA GLY 128 - QG2 THR 56 far 2 100 3 - 5.0-23.0 HD2 PRO 97 - QG2 THR 56 far 2 87 3 - 6.5-14.8 HD2 PRO 97 - QG2 THR 356 far 0 87 0 - 7.2-59.2 HD2 PRO 126 - QG2 THR 56 far 0 93 0 - 9.2-21.2 HD3 PRO 112 - QG2 THR 56 far 0 57 0 - 10.0-16.9 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 5 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.8-2.8 2229=72, 1.8/2231=68, 3.0/2233=52, 2105/2.1=52...(20) HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.1-7.5 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 8.5-12.8 QG GLN 105 - QG2 THR 56 far 0 71 0 - 8.7-15.9 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 9.9-13.9 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 7 assignments used, quality = 0.99: QG GLU 53 + QG2 THR 56 OK 95 100 95 100 1.7-4.4 2078=71, 2.5/2081=45, 2.5/2082=41, 814/818=36...(21) HB2 GLU 60 + QG2 THR 56 OK 74 76 98 100 1.7-3.5 1.8/2233=62, 2236=56, 3.0/1765=51, 3.0/2231=47...(21) HB3 GLN 64 - QG2 THR 56 far 5 99 5 - 4.3-7.6 QG GLU 90 - QG2 THR 56 far 2 98 3 - 4.5-15.7 QB GLU 67 - QG2 THR 56 far 0 65 0 - 8.4-10.5 QB GLU 85 - QG2 THR 56 far 0 68 0 - 9.0-16.3 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.2-14.7 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 2 out of 8 assignments used, quality = 0.99: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 1.7-3.7 2233=72, 1.8/2236=61, 3.0/1765=50, 3.0/2231=46...(22) HB2 GLU 53 + QG2 THR 56 OK 73 78 95 99 1.8-5.5 2.5/2078=51, 1.8/2081=51, 2582=44, ~2101=31...(19) QB GLU 54 - QG2 THR 56 far 2 78 3 - 1.7-6.1 QB ARG 123 - QG2 THR 56 far 0 78 0 - 7.0-13.5 HB2 GLU 113 - QG2 THR 356 far 0 81 0 - 8.3-60.4 HG LEU 93 - QG2 THR 56 far 0 100 0 - 8.5-14.6 HB2 GLU 113 - QG2 THR 56 far 0 81 0 - 9.0-14.0 HB3 PRO 126 - QG2 THR 56 far 0 93 0 - 9.4-23.1 Violated in 0 structures by 0.00 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.75: QB ALA 61 + QG2 THR 56 OK 75 76 100 99 1.6-4.6 1600=55, 2.9/894=49, 233/236=45, 2.1/1763=40...(18) HB3 PRO 112 - QG2 THR 56 far 0 99 0 - 7.8-16.7 HB3 GLU 113 - QG2 THR 56 far 0 100 0 - 8.7-13.7 HB3 GLU 125 - QG2 THR 56 far 0 85 0 - 9.0-19.2 HB3 GLU 113 - QG2 THR 356 far 0 100 0 - 9.1-60.9 HB2 LEU 93 - QG2 THR 56 far 0 93 0 - 9.3-14.3 Violated in 1 structures by 0.06 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QG2 THR 56 OK 100 100 100 100 2.8-4.5 236=100, 233/1768=83, 2.2/248=73, 871/894=54...(18) Violated in 0 structures by 0.00 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.97: HE22 GLN 64 + QG2 THR 56 OK 97 99 98 100 1.9-5.1 928=93, 1.7/1772=93, 184/2.1=73, 923/1765=61...(13) HZ PHE 92 - QG2 THR 356 far 0 65 0 - 7.0-60.4 HZ PHE 92 - QG2 THR 56 far 0 65 0 - 7.2-14.7 Violated in 6 structures by 0.11 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + QG2 THR 56 far 0 76 0 - 9.1-11.2 Violated in 20 structures by 5.09 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.64: HE21 GLN 64 + QG2 THR 56 OK 64 76 88 97 2.4-5.8 1.7/1770=55, 919=41, ~184=37, 914/1765=35...(12) Violated in 8 structures by 0.25 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 5 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 1.8-2.6 4.0=78, 3.0/111=68, 2119/2.1=61, ~110=36...(17) H ALA 63 - QG2 THR 56 far 16 89 18 - 4.9-6.3 H HIS 51 - QG2 THR 56 far 0 83 0 - 5.4-8.6 H GLU 90 - QG2 THR 56 far 0 100 0 - 7.2-14.8 H ALA 117 - QG2 THR 56 far 0 92 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.06 A): 2 out of 4 assignments used, quality = 0.97: H LEU 62 + QG2 THR 56 OK 90 90 100 100 3.7-5.9 3.6/1768=83, 173/894=76, 175/1776=57, 3.6/1763=44...(12) H GLN 64 + QG2 THR 56 OK 64 99 85 76 4.9-6.7 6.8/1772=37, 6.8/1770=35, 8.4/1768=22, 2255/1763=20...(6) HE1 HIS 51 - QG2 THR 56 far 12 78 15 - 5.7-11.9 H LEU 93 - QG2 THR 56 far 0 100 0 - 9.6-12.4 Violated in 3 structures by 0.01 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 2 assignments used, quality = 1.00: H GLU 54 + QG2 THR 56 OK 97 100 98 100 4.3-6.0 4.8/2078=54, 4.6/2081=51, 4.6/2082=46, 4.6/812=42...(17) H GLU 53 + QG2 THR 56 OK 94 95 100 99 2.3-4.5 801/2078=61, 4.0/2081=58, 4.0/2082=53, 150/248=45...(12) Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.99: H GLU 60 + QG2 THR 56 OK 99 99 100 100 2.3-4.2 865=96, 862/2233=67, 172/894=66, 2245/2231=58...(12) Violated in 0 structures by 0.00 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 7 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 29 39 100 73 1.9-3.1 1915/2.1=13, 237/1783=9, 755/106=9, 1635/2937=8...(23) HB3 ARG 44 - QD2 LEU 73 poor 19 96 20 - 3.7-7.7 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 5.1-9.9 QD1 LEU 73 - QD2 LEU 373 far 0 99 0 - 5.6-31.4 QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 9.5-25.2 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 6 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.9-3.1 1894=78, 1895/2.1=75, 1896/2.1=74, 1911/3.1=68...(20) QD2 LEU 87 + QD2 LEU 73 OK 85 87 98 100 1.5-4.7 3134=87, 2.1/3133=57, 3110/2.1=52, 2.1/3132=40...(31) QD2 LEU 68 - QD2 LEU 73 far 7 91 8 - 3.7-9.4 QD2 LEU 87 - QD2 LEU 373 far 4 87 5 - 1.5-32.5 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 6.7-11.4 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 5 assignments used, quality = 0.42: ?HB3 LEU 73 + QD2 LEU 73 OK 42 87 100 49 1.9-3.1 1076/1072=12, 998/1001=11, 3169/3067=8, 3169/3133=7...(10) HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 7.3-12.7 HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 8.2-14.6 HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 8.8-55.1 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 3 out of 17 assignments used, quality = 0.99: QE MET 83 + QD2 LEU 73 OK 87 100 88 100 1.5-5.8 2937=71, 1635/2.1=61, 8122/2.1=51, 1636/3067=39...(29) QB LEU 84 + QD2 LEU 73 OK 79 87 90 100 2.2-6.8 2.3/3067=59, 2938=48, ~2997=37, ~2993=27...(36) HB2 LEU 86 + QD2 LEU 73 OK 55 98 58 98 2.7-5.9 3.1/3068=56, 1.8/3065=47, 342/3066=36, 3.9/1101=32...(19) HG2 ARG 70 - QD2 LEU 73 poor 12 62 20 - 3.5-8.7 QE MET 83 - QD2 LEU 373 far 5 100 5 - 3.2-32.0 HG2 ARG 78 - QD2 LEU 73 far 2 99 3 - 4.2-12.3 QB LEU 84 - QD2 LEU 373 far 2 87 3 - 1.8-37.0 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 4.9-7.5 HB2 LEU 86 - QD2 LEU 373 far 0 98 0 - 5.3-57.5 HB2 ARG 108 - QD2 LEU 73 far 0 97 0 - 5.5-18.4 HG3 PRO 109 - QD2 LEU 73 far 0 72 0 - 5.5-15.6 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 6.2-12.2 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 6.7-11.6 HB2 ARG 108 - QD2 LEU 373 far 0 97 0 - 6.7-47.0 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 8.4-12.1 HB2 LEU 62 - QD2 LEU 73 far 0 81 0 - 8.7-14.0 HG3 PRO 109 - QD2 LEU 373 far 0 72 0 - 9.2-45.3 Violated in 4 structures by 0.16 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.6-4.1 238=92, 3061/3068=47, 3.0/106=46, 2.9/1781=46...(37) HD2 ARG 70 - QD2 LEU 73 far 5 99 5 - 3.0-8.9 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 5.0-11.4 HB2 PHE 50 - QD2 LEU 73 far 0 67 0 - 9.5-14.4 HA LEU 73 - QD2 LEU 373 far 0 100 0 - 9.7-56.6 Violated in 8 structures by 0.18 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.85: HA MET 83 + QD2 LEU 73 OK 85 92 93 100 1.8-5.4 2973=91, 3062/3068=64, 8316/3067=63, 2974/3.1=58...(27) HA MET 83 - QD2 LEU 373 far 2 92 3 - 5.4-56.4 HD3 PRO 40 - QD2 LEU 73 far 2 79 3 - 4.9-12.9 HD2 PRO 109 - QD2 LEU 73 far 0 91 0 - 5.9-16.8 HD2 PRO 109 - QD2 LEU 373 far 0 91 0 - 7.6-45.4 Violated in 5 structures by 0.21 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 1 out of 5 assignments used, quality = 0.87: HA LEU 86 + QD2 LEU 73 OK 87 89 98 100 4.1-6.5 4.0/3068=88, 3.0/1101=86, 2.9/3065=81, 3.6/1102=74...(15) HA GLU 67 - QD2 LEU 73 far 12 99 13 - 5.6-9.8 HA GLU 76 - QD2 LEU 73 far 5 93 5 - 5.1-10.3 HA3 GLY 39 - QD2 LEU 73 far 2 99 3 - 5.8-13.9 HA LEU 86 - QD2 LEU 373 far 0 89 0 - 6.8-56.4 Violated in 19 structures by 0.75 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.98: HD1 TRP 72 + QD2 LEU 73 OK 93 96 98 100 2.1-5.2 227=88, 2.6/262=48, 316/106=44, 224/3.1=38...(20) H LEU 86 + QD2 LEU 73 OK 70 72 98 100 2.6-4.9 1101=73, 4.8/3068=49, 3.9/3065=46, 3.0/1785=42...(18) HZ PHE 47 - QD2 LEU 73 far 2 92 3 - 4.8-9.0 H LEU 86 - QD2 LEU 373 far 2 72 3 - 4.9-55.9 Violated in 2 structures by 0.02 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 3 out of 7 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 1.7-3.6 198=99, 2.5/207=74, 2.8/262=52, 192/3134=49...(27) H TRP 72 + QD2 LEU 73 OK 69 70 100 100 1.7-5.5 4.7/106=49, 1341=48, 5.4/227=36, 291/1001=34...(19) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 2.2-4.5 2.5/198=76, 2.4/218=70, 207=65, 4.3/211=49...(26) QE PHE 47 - QD2 LEU 73 poor 16 100 45 36 4.4-7.7 318/3133=17, 3090/3134=13, 1926/2.1=9, 248/262=2 H GLU 67 - QD2 LEU 73 far 0 87 0 - 6.2-10.2 HH2 TRP 72 - QD2 LEU 373 far 0 64 0 - 8.2-57.6 HZ2 TRP 72 - QD2 LEU 373 far 0 99 0 - 9.7-56.9 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.97: H LEU 87 + QD2 LEU 73 OK 97 100 98 100 1.9-5.7 1102=100, 1106/3134=77, 359/1101=72, 1927/2.1=70...(14) H LEU 87 - QD2 LEU 373 far 5 100 5 - 3.9-56.3 H ARG 46 - QD2 LEU 73 far 0 67 0 - 7.0-11.0 Violated in 2 structures by 0.14 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.5-4.4 106=99, 1928/2.1=77, 3.0/1783=69, 1936/2.1=65...(30) H ARG 78 - QD2 LEU 73 far 4 59 8 - 3.7-10.5 H ARG 108 - QD2 LEU 73 far 0 84 0 - 6.7-18.5 H ARG 108 - QD2 LEU 373 far 0 84 0 - 8.6-46.3 H ARG 78 - QD2 LEU 373 far 0 59 0 - 9.5-53.4 Violated in 9 structures by 0.16 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 2.9-5.1 5.0=100 H ARG 48 - QD2 LEU 73 far 0 87 0 - 6.9-11.6 Violated in 2 structures by 0.01 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 1.8-4.1 262=99, 2.8/198=88, 2.6/227=87, 5.0/207=58...(28) 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 7 assignments used, quality = 0.98: H ALA 42 + QB ALA 42 OK 94 100 100 95 2.0-2.2 700=87, 4.6/698=15, 701/5.7=11, ~700=10...(13) H ALA 43 + QB ALA 42 OK 64 78 100 82 1.9-3.1 3.5=46, 4.6/700=18, 3.0/32=17, 699/2.1=16...(11) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 4.2-12.2 H VAL 119 - QB ALA 402 far 0 43 0 - 8.4-56.5 H GLU 85 - QB ALA 42 far 0 99 0 - 8.9-18.3 H VAL 119 - QB ALA 102 far 0 43 0 - 9.0-10.6 H GLU 85 - QB ALA 102 far 0 64 0 - 9.7-20.5 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.61: H GLN 101 + QB ALA 102 OK 61 61 100 99 4.3-4.8 457/2.9=66, 5.3=44, 3438/3448=36, 3531/5.6=31...(19) H GLY 127 - QB ALA 402 far 0 52 0 - 6.2-47.3 H LEU 89 - QB ALA 42 far 0 100 0 - 8.2-19.2 H LEU 68 - QB ALA 42 far 0 100 0 - 8.4-10.6 H GLY 127 - QB ALA 102 far 0 52 0 - 8.7-18.5 H GLN 59 - QB ALA 102 far 0 52 0 - 9.3-15.5 H LEU 89 - QB ALA 102 far 0 67 0 - 9.9-16.1 Violated in 20 structures by 0.55 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 2 out of 5 assignments used, quality = 0.98: H ARG 103 + QB ALA 102 OK 96 97 100 99 2.2-2.9 242=76, 3.0/3558=41, 4.6/1210=29, 495/1218=24...(24) H ILE 100 + QB ALA 102 OK 39 100 45 87 4.0-5.6 230/2.9=26, 242=21, ~3497=13, 3435/3448=13...(20) QE PHE 47 - QB ALA 42 far 0 67 0 - 5.2-10.4 H TRP 72 - QB ALA 42 far 0 47 0 - 6.8-11.5 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 7.0-13.1 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 4 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.2 2.9=100 H LEU 45 - QB ALA 42 far 8 47 18 - 4.0-5.3 H GLY 106 - QB ALA 102 far 0 76 0 - 4.5-6.9 H GLY 106 - QB ALA 402 far 0 76 0 - 7.9-60.5 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 3 out of 10 assignments used, quality = 0.93: QG GLN 105 + QB ALA 102 OK 72 78 93 99 3.8-5.7 ~1587=55, 1215/1218=48, 2.3/1223=44, 1588/2.1=43...(14) HG2 GLN 101 + QB ALA 102 OK 57 100 58 100 3.1-5.9 1.8/4091=53, 5.5/1210=39, 4109/5.3=38, 3511/5.6=38...(23) HB2 PRO 98 + QB ALA 102 OK 38 81 58 81 4.5-6.5 2.3/3448=56, ~3437=32, ~484=15, 6.5/1794=12...(6) HG2 GLU 85 - QB ALA 42 far 0 60 0 - 7.8-19.8 HG2 GLU 114 - QB ALA 102 far 0 96 0 - 8.6-16.3 HG2 GLU 85 - QB ALA 102 far 0 96 0 - 8.7-20.3 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 8.7-13.6 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 9.3-59.6 HG2 GLU 76 - QB ALA 42 far 0 63 0 - 9.4-20.5 QG GLN 105 - QB ALA 402 far 0 78 0 - 10.0-40.9 Violated in 8 structures by 0.08 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 2 out of 10 assignments used, quality = 0.92: QD ARG 46 + QB ALA 42 OK 81 99 98 83 1.9-5.7 694/3.5=42, 1580/2.1=34, 1580/4.5=25, 712/6.0=19...(6) QD ARG 103 + QB ALA 102 OK 60 66 93 97 2.3-6.0 445/3558=59, 5.3/242=37, 6.4=32, 3561/6.2=29...(15) HB2 PHE 47 - QB ALA 42 far 2 68 3 - 4.3-9.7 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 6.6-8.6 HB2 PHE 50 - QB ALA 42 far 0 96 0 - 6.9-13.3 QD ARG 103 - QB ALA 402 far 0 66 0 - 7.5-41.7 HA LEU 73 - QB ALA 42 far 0 96 0 - 7.6-12.3 QD ARG 124 - QB ALA 102 far 0 38 0 - 8.1-14.2 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 8.3-14.6 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 9.6-15.6 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 9 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 1.9-3.6 3.6=100 ?HB3 LEU 73 - HD3 ARG 44 poor 12 58 20 - 4.6-10.8 HB3 LEU 68 - HD3 ARG 44 far 9 92 10 - 4.6-10.9 HG3 ARG 70 - HD3 ARG 44 far 7 100 8 - 4.8-16.2 QB ALA 117 - HD3 ARG 344 far 2 99 3 - 6.3-39.0 QG ARG 108 - HD3 ARG 344 far 0 100 0 - 6.9-56.3 HB3 ARG 78 - HD3 ARG 44 far 0 100 0 - 9.3-19.2 QB ALA 63 - HD3 ARG 344 far 0 85 0 - 9.4-46.4 QG ARG 108 - HD3 ARG 44 far 0 100 0 - 9.9-21.5 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 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 44 far 15 85 18 - 4.6-10.8 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 7.5-12.8 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 4 assignments used, quality = 0.95: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.0-4.0 3.6=100 QD1 LEU 73 + HD3 ARG 44 OK 43 100 58 75 3.0-9.6 206/200=34, 195/186=24, 261/1836=21, 8.4/1832=20...(7) ?HB3 LEU 73 - HD3 ARG 44 poor 9 39 23 - 4.6-10.8 QD2 LEU 62 - HD3 ARG 44 far 0 99 0 - 8.5-14.9 Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 HD3 ARG 70 - HD3 ARG 44 far 3 60 5 - 3.4-16.8 QD ARG 74 - HD3 ARG 44 far 2 100 3 - 4.9-14.6 HD3 PRO 75 - HD3 ARG 44 far 0 92 0 - 6.3-15.2 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 5 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 7 92 8 - 4.3-11.4 HG2 MET 83 - HD2 ARG 44 far 2 81 3 - 4.5-13.8 HB3 ASP 37 - HD2 ARG 44 far 2 76 3 - 3.9-17.4 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 8.3-13.7 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 10 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.0-4.0 3.6=100 HG3 ARG 70 - HD2 ARG 44 far 7 100 8 - 4.4-16.0 HB3 LEU 68 - HD2 ARG 44 far 5 96 5 - 4.4-11.3 QG ARG 108 - HD2 ARG 344 far 2 100 3 - 5.4-57.8 ?HB3 LEU 73 - HD2 ARG 44 far 1 59 3 - 5.1-11.1 HB3 LYS 80 - HD2 ARG 44 far 0 60 0 - 5.7-19.5 QB ALA 117 - HD2 ARG 344 far 0 100 0 - 7.7-40.5 QB ALA 63 - HD2 ARG 344 far 0 78 0 - 8.5-47.5 HB3 ARG 78 - HD2 ARG 44 far 0 100 0 - 8.9-20.8 HB2 LEU 96 - HD2 ARG 44 far 0 89 0 - 9.7-23.6 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 poor 12 87 33 43 3.3-9.2 261/256=14, 1821/2.9=13, 1801/3.6=12, 1151/3.0=11 ?HB3 LEU 73 - HB2 ARG 44 far 3 42 8 - 5.1-11.6 QD2 LEU 62 - HB2 ARG 44 far 0 95 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 QB PRO 40 + HB2 ARG 44 OK 55 100 70 78 2.1-8.5 1812/1.8=28, 1830/2.9=20, 703/3.8=19, 1827/2.9=19...(9) HB3 TRP 72 + HB2 ARG 44 OK 27 68 50 80 3.6-8.5 2643/3.8=35, 2633/5.8=31, 5.3/256=29, 1812/1.8=14...(8) Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.0-4.0 3.6=100 QD ARG 74 - HB2 ARG 44 far 2 100 3 - 4.2-14.6 HD3 ARG 70 - HB2 ARG 44 far 2 63 3 - 2.1-15.8 HD3 PRO 75 - HB2 ARG 44 far 0 93 0 - 7.8-15.3 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 3 assignments used, quality = 0.96: HB3 PHE 47 + HA ARG 44 OK 96 100 98 99 2.0-6.1 1.8/1810=70, 4.1/1846=53, 4.1/745=52, 662/663=38...(13) HD3 ARG 66 - HA ARG 44 far 0 99 0 - 8.2-14.7 HB3 PHE 92 - HA ARG 44 far 0 83 0 - 9.0-18.8 Violated in 2 structures by 0.10 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 2 out of 4 assignments used, quality = 0.94: HB2 PHE 47 + HA ARG 44 OK 92 99 95 98 2.3-6.0 1.8/1809=71, 674/1846=49, 4.1/745=46, 7.0/663=27...(10) QD ARG 46 + HA ARG 44 OK 24 71 38 89 4.2-7.0 5.3/663=41, 712/3.0=35, 5.8/1846=33, 7.7/1809=21...(10) HB2 PHE 50 - HA ARG 44 far 0 83 0 - 6.4-11.2 HD2 ARG 108 - HA ARG 344 far 0 99 0 - 6.8-80.1 Violated in 8 structures by 0.19 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 6 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 poor 12 89 25 55 4.8-10.2 1152/3.0=19, 800/6.6=10, ~2497=9, ~2507=9...(10) ?HB3 LEU 73 - HB3 ARG 44 far 8 63 13 - 4.5-12.0 HB3 LYS 80 - HB3 ARG 44 far 0 100 0 - 6.3-18.6 QB ALA 117 - HB3 ARG 344 far 0 73 0 - 9.4-39.6 HB3 LYS 80 - HB3 ARG 344 far 0 100 0 - 9.9-86.1 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 2.2-3.0 3.0=100 QB PRO 40 + HB3 ARG 44 OK 68 100 83 82 2.0-7.3 1567/226=28, 1807/1.8=23, 1830/2.9=19, 703/3.8=18...(10) HB3 TRP 72 + HB3 ARG 44 OK 34 68 55 91 2.7-9.0 2643/3.8=34, 3.9/226=33, 2633/5.8=30, 5.3/261=18...(13) Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 2 out of 5 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.0-4.0 3.6=100 HB2 CYS 69 + HB3 ARG 44 OK 21 92 53 43 2.6-9.9 1149/3.0=18, 1826/2.9=9, 253/261=5, 6.0/1811=5...(8) HB3 ASP 37 - HB3 ARG 44 far 6 76 8 - 4.2-15.2 HG2 MET 83 - HB3 ARG 44 far 4 81 5 - 5.9-16.2 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 44 far 4 84 5 - 5.1-11.1 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 6.6-11.6 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.15 A): 1 out of 12 assignments used, quality = 0.52: HB2 LEU 45 + HD2 ARG 44 OK 52 97 85 62 4.2-8.0 685/6.2=21, 7.3/705=16, 152/3.6=11, 1872/8.9=10...(8) HG2 ARG 70 - HD2 ARG 44 far 7 100 8 - 4.1-15.7 QD LYS 80 - HD2 ARG 44 far 2 100 3 - 4.8-17.9 QB LEU 84 - HD2 ARG 44 far 2 97 3 - 4.8-11.6 HB2 LEU 86 - HD2 ARG 44 far 2 85 3 - 5.1-11.7 QE MET 83 - HD2 ARG 44 far 2 63 3 - 4.9-12.9 QB LEU 84 - HD2 ARG 344 far 0 97 0 - 7.8-59.9 HB2 ARG 108 - HD2 ARG 344 far 0 87 0 - 7.8-76.2 HG LEU 89 - HD2 ARG 344 far 0 93 0 - 8.9-77.5 HG LEU 89 - HD2 ARG 44 far 0 93 0 - 9.2-16.6 QE MET 83 - HD2 ARG 344 far 0 63 0 - 9.9-54.4 Violated in 20 structures by 0.97 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 6 assignments used, quality = 0.00: QB ARG 70 + HD2 ARG 44 far 7 100 8 - 2.0-13.3 QB GLN 82 + HD2 ARG 44 far 0 78 0 - 7.0-14.5 HG LEU 93 + HD2 ARG 44 far 0 83 0 - 7.2-20.1 QG PRO 75 + HD2 ARG 44 far 0 97 0 - 7.3-15.2 QB GLU 76 + HD2 ARG 44 far 0 93 0 - 7.9-18.6 HG LEU 93 + HD2 ARG 344 far 0 83 0 - 9.5-75.2 Violated in 20 structures by 5.14 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 5 assignments used, quality = 0.00: HB2 MET 83 + HD3 ARG 44 far 5 90 5 - 6.4-14.3 HG3 GLU 67 + HD3 ARG 44 far 0 87 0 - 7.8-16.8 HB2 LEU 89 + HD3 ARG 44 far 0 57 0 - 7.8-17.3 HG3 GLU 85 + HD3 ARG 44 far 0 76 0 - 8.3-15.2 HG3 GLU 81 + HD3 ARG 44 far 0 90 0 - 9.7-20.1 Violated in 20 structures by 3.38 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 2 out of 3 assignments used, quality = 0.98: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.2-3.0 2.9=100 QD1 LEU 73 + HG3 ARG 44 OK 33 73 70 65 2.5-8.4 195/199=30, 261/263=24, 1801/3.0=12, 1151/4.0=11...(6) ?HB3 LEU 73 - HG3 ARG 44 far 7 43 18 - 4.8-10.2 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HG3 ARG 44 far 8 85 10 - 4.8-10.2 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 7.3-11.3 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 6 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 68 - HG3 ARG 44 poor 13 89 30 48 4.4-11.1 1152/4.0=20, 800/7.0=13, 1811/2.9=9, 256/263=8...(6) ?HB3 LEU 73 - HG3 ARG 44 far 11 63 18 - 4.8-10.2 HB3 LYS 80 - HG3 ARG 44 far 0 100 0 - 7.6-17.3 QB ALA 117 - HG3 ARG 344 far 0 73 0 - 8.0-41.0 HG3 ARG 78 - HG3 ARG 44 far 0 85 0 - 8.8-22.2 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 2 out of 8 assignments used, quality = 0.90: QB ALA 43 + HG3 ARG 44 OK 83 85 100 98 2.9-6.0 3.6/707=69, 6.6=50, 1825/2.9=43, 258/263=32...(11) HG LEU 45 + HG3 ARG 44 OK 41 71 63 92 3.4-8.0 ~1818=48, 1949/4.8=47, 758/6.3=32, 8.3=25...(7) ?HB3 LEU 73 - HG3 ARG 44 far 7 50 15 - 4.8-10.2 QG ARG 74 - HG3 ARG 44 far 5 100 5 - 4.1-13.2 QG ARG 48 - HG3 ARG 44 lone 4 63 45 13 3.2-10.6 748/6.3=7, 1825/2.9=4, 686/4.8=1 QB ALA 95 - HG3 ARG 44 far 0 78 0 - 9.3-17.9 QG ARG 66 - HG3 ARG 44 far 0 100 0 - 9.5-13.7 QG ARG 66 - HG3 ARG 344 far 0 100 0 - 9.8-59.4 Violated in 5 structures by 0.03 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 2 out of 9 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 99 99 100 100 3.2-5.0 1655/3.8=78, 5.8=65, 1824/2.9=38, 1651/226=34...(16) HG LEU 45 + HB3 ARG 44 OK 42 95 50 88 4.3-7.9 1949/4.6=62, 758/6.5=37, 8.3=22, 1824/2.9=19...(7) QG ARG 48 - HB3 ARG 44 poor 9 90 40 26 3.1-8.9 748/6.5=11, 6.9/3237=6, 1988/206=3, 47/6.9=2...(7) ?HB3 LEU 73 - HB3 ARG 44 far 7 48 15 - 4.5-12.0 QG ARG 74 - HB3 ARG 44 far 2 90 3 - 5.8-14.5 HG2 LYS 80 - HB3 ARG 44 far 2 83 3 - 4.7-19.5 QB ALA 95 - HB3 ARG 44 far 0 97 0 - 7.0-19.9 QG ARG 66 - HB3 ARG 44 far 0 97 0 - 8.9-14.0 HG2 LYS 80 - HB3 ARG 344 far 0 83 0 - 9.1-88.2 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 5 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 CYS 69 - HG3 ARG 44 poor 13 92 33 43 4.0-10.7 1149/4.0=14, 186/199=11, 1813/2.9=11, 253/263=10...(6) HB3 ASP 37 - HG3 ARG 44 far 6 76 8 - 5.1-16.7 HG2 MET 83 - HG3 ARG 44 far 4 81 5 - 6.1-14.4 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-4.1 4.0=100 QB PRO 40 + HG3 ARG 44 OK 48 100 65 73 1.8-8.7 1812/2.9=22, 1830/1.8=22, 1807/2.9=20, 703/707=15...(8) HB3 TRP 72 + HG3 ARG 44 OK 32 68 55 85 3.0-8.2 5.3/263=39, 6.5/199=34, 2643/4.9=28, 2633/6.6=24...(9) Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 70 - HG3 ARG 44 far 4 78 5 - 1.8-15.6 QD ARG 74 - HG3 ARG 44 far 2 98 3 - 2.6-14.7 HD3 PRO 75 - HG3 ARG 44 far 2 99 3 - 6.2-14.5 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.1-4.1 4.0=100 QB PRO 40 + HG2 ARG 44 OK 44 100 65 68 2.7-8.4 1812/2.9=22, 1827/1.8=21, 1807/2.9=19, 703/4.9=14...(7) HB3 TRP 72 - HG2 ARG 44 poor 16 68 38 63 1.8-9.3 2643/4.9=27, 2633/6.6=23, 1827/1.8=14, 1812/2.9=11...(6) 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 5 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 15 98 15 - 3.4-10.7 HB3 ASP 37 - HG2 ARG 44 far 2 60 3 - 4.8-16.9 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 7.3-14.7 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 9.1-12.7 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 = 0.48: HD1 TRP 72 + HD3 ARG 44 OK 48 68 70 100 2.8-9.5 2.6/1836=76, 648/2.9=72, 5.0/186=57, ~263=47...(12) HZ PHE 47 - HD3 ARG 44 poor 17 76 23 - 4.3-12.9 H LEU 86 - HD3 ARG 44 far 17 95 18 - 6.4-12.6 Violated in 10 structures by 0.78 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 3 out of 4 assignments used, quality = 0.97: HZ2 TRP 72 + HD3 ARG 44 OK 78 87 90 100 2.2-8.2 2.5/200=84, 185/1.8=81, 186=73, 199/3.0=66...(13) HH2 TRP 72 + HD3 ARG 44 OK 78 92 85 100 2.0-9.1 200=92, 184/1.8=83, 2.5/186=76, ~185=62...(10) QE PHE 47 + HD3 ARG 44 OK 32 93 50 69 3.4-10.6 ~1837=48, 1838/1.8=13, 319/3.0=10, 1843/5.2=9...(8) H GLU 67 - HD3 ARG 44 far 0 100 0 - 6.8-15.4 Violated in 1 structures by 0.02 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 1.7-5.3 5.8=79, 715/3.6=77, 3.0/1149=65, 705/1.8=59...(12) Violated in 1 structures by 0.02 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.87: HE1 TRP 72 + HD3 ARG 44 OK 87 97 90 100 1.8-7.3 2.8/186=79, 2.6/1832=72, ~185=69, 263/3.0=67...(15) Violated in 6 structures by 0.29 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.29: QD PHE 47 + HD2 ARG 44 OK 29 99 58 52 3.2-8.1 103/7.5=16, 2.2/1838=15, ~1833=12, 303/3.0=11...(6) HE21 GLN 105 - HD2 ARG 344 far 2 100 3 - 5.6-74.2 HE21 GLN 105 - HD2 ARG 44 far 0 100 0 - 8.6-20.7 Violated in 18 structures by 1.50 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 3 out of 4 assignments used, quality = 0.97: HH2 TRP 72 + HD2 ARG 44 OK 80 92 88 100 3.6-7.7 200/1.8=88, 2.5/185=74, 184=74, ~186=60...(7) HZ2 TRP 72 + HD2 ARG 44 OK 80 87 93 100 3.8-6.6 186/1.8=72, 185=72, 199/3.0=70, 2.5/184=70...(11) QE PHE 47 + HD2 ARG 44 OK 33 93 45 80 2.9-9.7 2.2/1837=68, 1833/1.8=15, 319/3.0=10, 1843/5.2=10 H GLU 67 - HD2 ARG 44 far 0 100 0 - 7.7-14.7 Violated in 0 structures by 0.00 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 H ARG 66 - HD2 ARG 44 far 0 60 0 - 9.6-14.9 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 2 assignments used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 1.9-4.2 4.6=100 H LEU 93 - HB2 ARG 44 far 0 98 0 - 8.3-22.1 Violated in 0 structures by 0.00 A. Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.1-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 2 out of 3 assignments used, quality = 0.81: HD1 TRP 72 + HA ARG 44 OK 67 87 78 100 2.5-8.3 54/3.0=74, 223/4.8=62, 1832/5.2=42, 648/6.3=38...(14) HZ PHE 47 + HA ARG 44 OK 43 92 55 85 2.2-9.3 5.8/1809=43, 5.8/1810=36, 2.2/1843=33, 8.2/1846=23 H LEU 86 - HA ARG 44 far 2 100 3 - 6.5-14.0 Violated in 6 structures by 0.48 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 3 out of 4 assignments used, quality = 0.97: HZ2 TRP 72 + HA ARG 44 OK 81 99 83 99 1.9-7.6 199/4.0=70, 185/5.2=56, 186/5.2=50, 195/3.0=33...(11) QE PHE 47 + HA ARG 44 OK 79 97 85 96 1.9-7.4 4.4/1809=56, 4.4/1810=48, 6.3/745=35, 6.5/1846=35...(12) H TRP 72 + HA ARG 44 OK 24 95 30 84 4.5-10.2 1652/4.8=66, 5.4/1842=28, 283/3.0=15, 7.4/251=9...(7) H GLU 67 - HA ARG 44 far 0 60 0 - 7.5-12.4 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 3 assignments used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.4-3.6 3.6=100 H LEU 93 - HA ARG 44 far 0 98 0 - 7.9-21.0 H LEU 93 - HA ARG 344 far 0 98 0 - 9.7-78.4 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 3.1-4.5 676=76, 397/663=73, 4.1/1809=62, 132/745=60...(15) Violated in 1 structures by 0.02 A. Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 3.7-4.9 663=99, 126/3.6=92, 127/3.0=86, 397/1846=64...(20) 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 2 assignments used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.1-4.3 4.6=100 H LEU 93 - HB3 ARG 44 far 0 63 0 - 7.0-21.7 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: H LEU 45 + HG2 ARG 44 OK 100 100 100 100 2.0-5.2 4.8=100 H LEU 93 - HG2 ARG 44 far 0 83 0 - 8.3-19.9 H LEU 93 - HG2 ARG 344 far 0 83 0 - 8.9-75.9 Violated in 1 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 1 out of 10 assignments used, quality = 0.95: QD PHE 92 + HA LEU 62 OK 95 100 95 100 2.7-12.1 147/147=75, 107=46, ~187=44, 186/3.0=40...(17) HZ PHE 92 - HA LEU 62 far 8 63 13 - 5.6-15.7 QD PHE 92 - HA LEU 362 far 5 100 5 - 2.1-68.8 HE22 GLN 59 - HA LEU 62 far 5 99 5 - 5.4-9.8 H LEU 96 - HA LEU 62 far 2 92 3 - 6.2-14.4 HZ PHE 92 - HA LEU 362 far 2 63 3 - 5.9-86.4 H PHE 50 - HA LEU 45 far 0 52 0 - 6.5-8.2 H PHE 50 - HA LEU 62 far 0 71 0 - 7.3-10.2 H LEU 96 - HA LEU 362 far 0 92 0 - 7.6-87.8 HE22 GLN 107 - HA LEU 62 far 0 83 0 - 9.3-17.8 Violated in 1 structures by 0.36 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 3 assignments used, quality = 0.99: H TRP 72 + HA LEU 73 OK 96 96 100 100 4.4-5.5 291/3.6=78, 315/3.0=74, 1341/1783=70, 6.3=64...(14) HZ2 TRP 72 + HA LEU 73 OK 86 99 88 100 3.6-7.3 198/1783=87, 3081/3061=75, 195/4.1=33, 1935/4.3=33...(15) QE PHE 47 - HA LEU 73 far 2 97 3 - 5.1-10.6 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-2.9 3.0=100 H ARG 108 - HA LEU 73 far 0 76 0 - 5.8-23.9 H ARG 108 - HA LEU 373 far 0 76 0 - 8.7-73.3 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 2 assignments used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 2.2-3.6 3.6=100 H ARG 48 - HA LEU 73 far 0 95 0 - 9.9-15.2 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 4 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.7-2.9 3.0=100 H GLU 114 - HA LEU 418 far 0 63 0 - 6.2-83.1 H LEU 118 - HA LEU 418 far 0 73 0 - 8.3-87.9 H GLU 114 - HA LEU 118 far 0 63 0 - 8.4-10.0 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 7 assignments used, quality = 0.77: H GLY 121 + HA LEU 118 OK 77 78 100 98 2.9-3.5 619=77, 3909/3.0=33, 3907/3.0=30, 1320/4.5=27...(13) H VAL 104 - HA LEU 418 far 0 78 0 - 6.0-85.9 H ALA 115 - HA LEU 118 far 0 100 0 - 6.7-7.9 H GLY 128 - HA LEU 118 far 0 100 0 - 6.7-18.6 H VAL 104 - HA LEU 118 far 0 78 0 - 7.0-10.3 H ALA 115 - HA LEU 418 far 0 100 0 - 7.2-83.7 H GLN 91 - HA LEU 418 far 0 68 0 - 9.6-74.3 Violated in 0 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 91 + HA GLN 91 OK 100 100 100 100 1.9-4.9 5.5=94, 1.7/1859=87, 446/1860=52, ~1155=46 Violated in 1 structures by 0.02 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.79: HE21 GLN 91 + HA GLN 91 OK 79 81 100 99 1.8-4.5 5.5=81, 1.7/1858=75, ~1155=41, 6.7/427=20...(7) HE22 GLN 105 - HA GLN 91 far 15 100 15 - 5.5-11.9 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 6.9-12.2 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + HA GLN 91 OK 100 100 100 100 4.1-5.0 3.4/3220=81, 426/3.6=64, 431/1861=51, 3241/5.4=49...(12) HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.7-11.5 Violated in 0 structures by 0.00 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: H GLY 94 + HA GLN 91 OK 99 100 100 99 3.2-3.7 2.9/3220=67, 435=50, 430/3.6=48, 431/1860=44...(13) H GLU 90 + HA GLN 91 OK 56 63 100 89 4.7-5.5 403/3.0=45, 6.4=30, ~1157=29, 406/3.6=27...(8) 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 3 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.3-2.9 3.0=100 H ARG 70 - HA GLN 91 far 1 57 3 - 5.1-17.6 H ALA 115 - HA GLN 91 far 0 92 0 - 9.1-14.6 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 5 assignments used, quality = 0.92: H LEU 93 + HA GLN 91 OK 92 92 100 100 3.2-5.0 421/3.6=78, 439/1860=51, 5.9/3220=50, 444/5.9=50...(15) H LEU 45 - HA GLN 91 far 0 99 0 - 7.7-23.3 H LEU 45 - HA GLN 391 far 0 99 0 - 8.3-81.8 H LEU 62 - HA GLN 91 far 0 100 0 - 9.3-11.9 H GLN 64 - HA GLN 391 far 0 97 0 - 9.5-88.0 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 3 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 100 100 100 100 3.0-4.4 1188/3261=64, 3.6/3274=58, 1189/3260=49, 1185/3330=48...(20) QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.4-4.1 148/3261=58, 4.5/428=47, ~444=43, 3284/389=38...(21) HE22 GLN 59 - HA LEU 93 far 2 87 3 - 4.9-14.4 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 3.5-4.6 431/3.6=89, 2.9/3274=82, 439/2.9=80, 426/428=55...(26) HE21 GLN 101 + HA LEU 93 OK 92 100 93 100 2.3-7.3 1199/2.9=72, 1201/3261=64, 1202/3260=48, 455=34...(14) HE21 GLN 59 - HA LEU 93 far 2 100 3 - 6.0-14.6 H GLY 57 - HA LEU 93 far 0 100 0 - 9.4-14.1 H LEU 122 - HA LEU 93 far 0 68 0 - 9.9-15.4 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 5 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.4-3.6 3.6=100 H GLU 90 - HA LEU 93 far 0 90 0 - 6.6-8.9 H ALA 117 - HA LEU 93 far 0 100 0 - 8.0-13.1 H ALA 117 - HA LEU 393 far 0 100 0 - 8.3-83.7 H ALA 61 - HA LEU 93 far 0 68 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-2.8 2.9=100 HE1 HIS 51 - HA LEU 93 far 0 68 0 - 8.4-24.5 H LEU 62 - HA LEU 393 far 0 96 0 - 8.6-89.5 H LEU 62 - HA LEU 93 far 0 96 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.22: HA ALA 43 + HB3 LEU 45 OK 22 78 30 94 4.7-7.3 1875/1.8=83, 680/1870=25, 1576/667=21, 1584/5.9=18...(8) HA GLU 90 - HB3 LEU 45 far 0 96 0 - 9.2-22.5 Violated in 20 structures by 2.21 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 2.5-4.1 4.6=86, 1872/1.8=83, 125/1870=63, 669/1939=58...(17) Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.3-3.6 4.0=87, 685/1.8=76, 1949/3.0=57, 688/3.1=57...(19) 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 5 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.0-2.5 883=99, 885/1.8=73, 884/3.0=56, 176/899=48...(18) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-2.8 685=80, 1870/1.8=57, 688/3.1=41, 690/3.1=40...(21) H GLN 64 - HB2 LEU 62 far 10 100 10 - 4.7-5.8 H LEU 93 - HB2 LEU 362 far 0 98 0 - 6.8-86.9 H LEU 93 - HB2 LEU 62 far 0 98 0 - 7.0-10.8 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 4 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.6-4.0 667/1.8=81, 4.6=72, 125/685=56, 671/3.1=52...(18) H LEU 87 - HB2 LEU 62 far 0 95 0 - 7.7-14.5 H LEU 87 - HB2 LEU 362 far 0 95 0 - 9.1-82.0 H LEU 87 - HB2 LEU 45 far 0 96 0 - 9.9-17.8 Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 2 out of 11 assignments used, quality = 0.96: HA GLN 59 + HB3 LEU 62 OK 87 100 88 100 3.3-6.0 2196/3.1=58, 2198/1.8=57, 877/885=55, 2195/3.1=47...(19) HA PRO 112 + HB3 LEU 62 OK 66 76 88 99 1.8-10.6 3746/3.1=40, 3745/3.1=38, ~8210=34, ~3752=32...(23) HA LEU 89 - HB3 LEU 362 far 4 81 5 - 3.4-88.0 HA LEU 89 - HB3 LEU 62 far 4 81 5 - 3.6-10.3 HA PRO 112 - HB3 LEU 362 far 2 76 3 - 5.1-89.1 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 7.3-9.6 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 7.6-11.5 HA GLN 82 - HB3 LEU 62 far 0 100 0 - 7.9-18.5 HA GLN 91 - HB3 LEU 362 far 0 95 0 - 8.3-84.2 HA GLN 105 - HB3 LEU 62 far 0 89 0 - 9.0-14.9 HA GLN 82 - HB3 LEU 362 far 0 100 0 - 9.5-85.3 Violated in 5 structures by 0.03 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 3 out of 15 assignments used, quality = 1.00: HA GLN 59 + HB2 LEU 62 OK 100 100 100 100 2.2-4.4 2198=70, 877/883=62, 2196/3.1=58, 2195/3.1=48...(18) HA ARG 46 + HB2 LEU 45 OK 68 73 95 98 4.2-5.6 2.9/1872=58, ~667=42, ~1869=37, 5.8/685=26...(14) HA PRO 112 + HB2 LEU 62 OK 57 76 75 99 2.5-11.3 3746/3.1=41, 3745/3.1=39, ~8210=35, 1873/1.8=33...(21) HA LEU 89 - HB2 LEU 362 far 2 81 3 - 5.0-87.4 HA LEU 89 - HB2 LEU 62 far 2 81 3 - 5.1-10.7 HA GLN 71 - HB2 LEU 45 far 2 78 3 - 4.8-14.4 HA PRO 112 - HB2 LEU 362 far 0 76 0 - 6.1-89.1 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 7.1-9.7 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 8.0-12.4 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 8.9-12.3 HA GLN 91 - HB2 LEU 345 far 0 94 0 - 9.2-82.8 HA GLN 91 - HB2 LEU 45 far 0 94 0 - 9.2-23.6 HA GLN 82 - HB2 LEU 62 far 0 100 0 - 9.5-19.5 QA GLY 121 - HB2 LEU 62 far 0 83 0 - 9.7-14.3 HA GLN 91 - HB2 LEU 362 far 0 95 0 - 10.0-83.4 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.24: HA ALA 43 + HB2 LEU 45 OK 24 78 33 94 4.5-7.0 1868/1.8=69, 5.4/1583=33, 680/685=22, 1576/1872=17...(11) HA GLU 90 - HB2 LEU 62 far 0 95 0 - 6.1-13.9 HA GLU 90 - HB2 LEU 45 far 0 96 0 - 9.0-22.3 HB3 SER 79 - HB2 LEU 362 far 0 60 0 - 9.1-85.6 HA GLU 90 - HB2 LEU 362 far 0 95 0 - 9.9-85.3 Violated in 20 structures by 2.01 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 2 out of 5 assignments used, quality = 0.97: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 3.0-3.6 4.0=90, 883/1.8=87, 884/3.0=69, 176/901=57...(20) H GLN 64 + HB3 LEU 62 OK 41 100 45 92 4.7-6.3 180/901=59, 911/5.9=27, 2294/3.0=26, 7.1/885=15...(11) H LEU 93 - HB3 LEU 362 far 2 100 3 - 5.2-87.5 H LEU 93 - HB3 LEU 62 far 0 100 0 - 5.6-10.0 HE1 HIS 51 - HB3 LEU 62 far 0 68 0 - 8.7-16.3 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.5-3.6 899=96, 901/1.8=86, 176/883=72, 905/3.1=52...(10) H ALA 117 - HB2 LEU 62 far 4 78 5 - 3.1-9.1 H GLU 90 - HB2 LEU 62 far 0 98 0 - 6.9-12.3 H HIS 51 - HB2 LEU 62 far 0 95 0 - 7.3-11.9 H THR 56 - HB2 LEU 62 far 0 78 0 - 7.4-10.4 H GLU 90 - HB2 LEU 362 far 0 98 0 - 8.3-84.3 H GLU 90 - HB2 LEU 45 far 0 98 0 - 9.5-20.9 H ALA 117 - HB2 LEU 362 far 0 78 0 - 9.8-85.2 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.94: HA VAL 119 + HB3 LEU 122 OK 94 99 95 100 4.5-6.4 4006/3.1=83, 1882/1.8=83, 616/1327=75, 4002/3.0=73...(10) Violated in 20 structures by 0.65 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 3.3-4.4 4.6=94, 593/1327=82, 1884/1.8=77, 3989/3.0=59...(20) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.3-9.8 Violated in 1 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 100 2.8-5.1 4006/3.1=79, 1879/1.8=73, 4002/3.0=69, 616/1326=68...(9) Violated in 5 structures by 0.06 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 2.2-4.1 4.6=94, 593/1326=78, 1881/1.8=77, 3985/3.0=58...(20) H LEU 118 - HB2 LEU 122 far 12 83 15 - 5.6-8.0 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 5 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.1-5.0 1319=87, 617/3986=83, 621/1882=60, ~4003=51...(12) H VAL 104 + HB2 LEU 122 OK 31 98 70 46 4.5-13.9 726/3.1=21, 4.7/568=15, ~452=10, 3.2/569=5...(6) H GLY 128 - HB2 LEU 122 far 0 89 0 - 7.0-15.9 H VAL 104 - HB2 LEU 422 far 0 98 0 - 7.0-85.6 H ALA 115 - HB2 LEU 122 far 0 97 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 1 out of 11 assignments used, quality = 0.77: HA LEU 86 + HB3 LEU 89 OK 77 100 78 99 3.3-7.3 1888/1.8=71, 3088/1131=57, 408/1146=52, 3.0/1096=30...(11) HA LEU 86 -?HB3 LEU 73 far 6 51 13 - 4.9-9.9 HA GLU 76 -?HB3 LEU 73 far 2 50 5 - 4.1-10.6 HA LEU 86 - HB3 LEU 389 far 2 100 3 - 5.0-87.2 HA GLU 67 - HB3 LEU 89 far 2 73 3 - 5.5-17.9 HA LEU 118 - HB3 LEU 389 far 0 100 0 - 7.3-77.2 HA GLU 76 - HB3 LEU 89 far 0 100 0 - 7.5-19.3 HA LEU 118 - HB3 LEU 89 far 0 100 0 - 9.4-16.7 Violated in 17 structures by 1.11 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 7 assignments used, quality = 0.46: HA LEU 86 + HB2 LEU 89 OK 46 97 50 95 3.1-7.6 1886/1.8=70, 3088/3.9=53, 408/1144=47, ~1096=20...(7) HA LEU 86 - HB2 LEU 389 far 2 97 3 - 5.6-87.4 HA GLU 67 - HB2 LEU 89 far 0 96 0 - 7.1-17.6 HA GLU 76 - HB2 LEU 89 far 0 99 0 - 8.1-18.9 HA GLU 60 - HB2 LEU 89 far 0 76 0 - 8.1-18.8 HA LEU 118 - HB2 LEU 389 far 0 99 0 - 8.9-78.8 HA ARG 103 - HB2 LEU 89 far 0 87 0 - 9.6-19.1 Violated in 19 structures by 1.78 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 8 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.4-4.1 4.6=100 H GLY 94 - HB2 LEU 89 far 2 96 3 - 6.0-9.6 H ALA 117 - HB2 LEU 389 far 0 100 0 - 6.5-83.4 H ALA 61 - HB2 LEU 89 far 0 68 0 - 7.1-17.4 H ALA 117 - HB2 LEU 89 far 0 100 0 - 7.2-14.6 H VAL 77 - HB2 LEU 389 far 0 87 0 - 8.0-84.5 H VAL 77 - HB2 LEU 89 far 0 87 0 - 9.0-19.3 H GLU 90 - HB2 LEU 389 far 0 90 0 - 9.3-88.8 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.61 A): 1 out of 13 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 2.7-4.2 4.6=99, 1144/1.8=96, 1145/3.0=74, 412/1131=72...(15) H VAL 77 -?HB3 LEU 73 far 3 31 10 - 4.0-10.3 H ALA 117 - HB3 LEU 389 far 2 100 3 - 5.5-81.9 H GLY 94 - HB3 LEU 89 far 2 87 3 - 5.8-10.4 H ALA 63 - HB3 LEU 89 far 2 60 3 - 4.9-14.9 H GLU 90 -?HB3 LEU 73 far 1 47 3 - 4.7-13.9 H ALA 63 - HB3 LEU 389 far 0 60 0 - 6.6-88.7 H ALA 117 - HB3 LEU 89 far 0 100 0 - 6.7-14.2 H GLU 90 - HB3 LEU 389 far 0 97 0 - 8.0-88.6 H VAL 77 - HB3 LEU 389 far 0 73 0 - 9.4-84.2 H VAL 77 - HB3 LEU 89 far 0 73 0 - 9.4-19.2 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 2 assignments used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.9-3.1 2.1/1895=94, 2.1/1896=94, 3.1/1900=89, 106/753=83...(21) 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 4 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 1.9-3.2 2.1/1896=91, 2.1/1894=89, 3.1/1900=85, 1928/753=80...(20) HB3 ARG 44 -?HB3 LEU 73 far 10 83 13 - 4.5-12.0 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 6 assignments used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.3-3.0 2.1/1895=92, 2.1/1894=89, 3.0/1900=87, 1936/753=74...(12) QD1 LEU 89 -?HB3 LEU 73 far 2 73 3 - 5.2-12.4 Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 4 out of 17 assignments used, quality = 0.97: QE MET 83 +?HB3 LEU 73 OK 85 100 85 100 1.7-7.3 2937/1894=87, 3.3/1898=81, 1635/1895=80, 8128/753=78...(15) QB LEU 84 +?HB3 LEU 73 OK 54 95 58 100 1.9-10.1 2938/1894=78, 2939/1895=59, 3014/1075=58, 2.3/1933=50...(14) HB3 ARG 74 +?HB3 LEU 73 OK 34 60 58 100 4.6-7.0 5.6/1899=64, 3.9/999=59, 6.7/753=54, 6.8/1900=52...(8) HG2 ARG 70 +?HB3 LEU 73 OK 28 73 40 97 3.6-11.0 3.9/1904=70, 3659/999=52, 2574/1933=39, 4.9/991=24...(10) HB2 LEU 86 -?HB3 LEU 73 far 17 100 18 - 3.3-9.3 QD LYS 80 -?HB3 LEU 73 far 11 65 18 - 2.9-10.8 QE MET 83 -?HB3 LEU 373 far 5 100 5 - 3.5-58.9 HB2 ARG 108 -?HB3 LEU 73 far 5 100 5 - 5.5-22.5 QB LEU 84 -?HB3 LEU 373 far 5 95 5 - 4.6-65.0 HG2 ARG 78 -?HB3 LEU 73 lone 2 100 20 10 4.0-13.6 2947/2961=8, 2648/1899=1 Violated in 3 structures by 0.15 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 1 out of 6 assignments used, quality = 0.93: HG3 MET 83 +?HB3 LEU 73 OK 93 98 95 100 1.7-7.3 2956/1894=83, 2981/1075=73, 1.8/2961=63, 2955/1895=59...(11) QB GLN 71 -?HB3 LEU 73 far 15 87 18 - 6.0-8.4 HG3 MET 83 -?HB3 LEU 373 far 2 98 3 - 4.3-91.2 QG GLU 90 -?HB3 LEU 73 far 2 85 3 - 5.0-12.8 Violated in 6 structures by 0.33 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.2-3.0 3.0/753=95, 2.9/1900=94, 1783/1894=86, 2649=85...(14) HD2 ARG 70 -?HB3 LEU 73 far 13 100 13 - 4.3-9.7 Violated in 0 structures by 0.00 A. Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=100, 1896/3.0=76, 1895/3.1=75, 1894/3.1=73...(14) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 7.1-11.2 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 8 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 86 97 100 89 1.8-1.8 8277/3.1=37, 754/4.0=31, 236/2.9=27, 1003/4.6=24...(13) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.3-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 64 69 100 93 2.3-3.0 2.1/1920=44, 2.1/243=39, 1910=39, 4.3/235=30...(10) QD2 LEU 93 - HB2 LEU 73 far 0 65 0 - 7.4-17.1 QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 6 out of 35 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 95 100 95 100 1.5-6.3 2937/3.1=78, 1635/3.1=75, 8122/3.0=60, 8128/4.0=60...(23) QE MET 83 +?HB3 LEU 73 OK 73 90 85 95 1.7-7.3 2937/243=39, 1635/1920=38, 8128/752=36, 3.3/1903=33...(10) QB LEU 84 + HB2 LEU 73 OK 54 95 58 100 2.9-9.7 2938/3.1=69, ~2997=53, ~3067=48, 2939/3.1=47...(26) QB LEU 84 +?HB3 LEU 73 OK 38 83 58 79 1.9-10.1 2938/243=36, 2939/1920=28, 3014/1076=26, 6.8/1903=19...(7) HB3 ARG 74 + HB2 LEU 73 OK 29 60 55 87 4.6-7.1 6.8=32, 3.9/998=32, 6.8/1900=30, 2648/2.9=29...(9) HB3 ARG 74 +?HB3 LEU 73 OK 26 50 58 89 4.6-7.0 3.9/998=39, 4.8/2679=31, 5.6/235=30, 6.7/752=24...(7) HG2 ARG 78 -?HB3 LEU 73 poor 18 92 20 - 4.0-13.6 HG2 ARG 70 - HB2 LEU 73 poor 17 73 30 77 4.0-10.5 3659/4.6=48, 3.9/1905=26, 1897/1.8=11, ~1922=9...(9) HB2 LEU 86 -?HB3 LEU 73 far 16 91 18 - 3.3-9.3 QD LYS 80 - HB2 LEU 73 poor 15 65 23 - 2.2-11.0 HG2 ARG 70 -?HB3 LEU 73 poor 14 62 38 62 3.6-11.0 3659/998=35, 3.9/1905=30, 2585/2679=12, 2.5/2582=4 HB2 LEU 86 - HB2 LEU 73 far 12 100 13 - 2.6-9.0 QD LYS 80 -?HB3 LEU 73 far 10 55 18 - 2.9-10.8 QE MET 83 - HB2 LEU 373 far 5 100 5 - 2.1-57.9 QB LEU 84 - HB2 LEU 373 far 5 95 5 - 4.6-64.0 QE MET 83 -?HB3 LEU 373 far 5 90 5 - 3.5-58.9 HB2 ARG 108 -?HB3 LEU 73 far 5 90 5 - 5.5-22.5 QB LEU 84 -?HB3 LEU 373 far 4 83 5 - 4.6-65.0 HG2 ARG 78 - HB2 LEU 73 lone 3 100 28 11 4.1-12.5 ~2801=4, ~2809=4, 2648/2.9=1 HB2 ARG 108 - HB2 LEU 73 far 2 100 3 - 4.4-24.1 QD LYS 80 - HB2 LEU 373 far 2 65 3 - 6.0-71.3 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 6.4-16.6 HB2 LEU 45 - HB2 LEU 73 far 0 95 0 - 6.6-15.2 HB2 LEU 86 - HB2 LEU 373 far 0 100 0 - 7.3-88.5 HB2 ARG 108 - HB2 LEU 373 far 0 100 0 - 8.8-75.9 HG3 PRO 109 - HB2 LEU 73 far 0 83 0 - 8.9-20.6 QB ARG 48 - HB2 LEU 73 far 0 93 0 - 9.9-15.2 Violated in 2 structures by 0.06 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 2 out of 26 assignments used, quality = 0.95: HG3 MET 83 + HB2 LEU 73 OK 89 93 95 100 1.2-6.4 2956/3.1=62, ~2949=43, 1898/1.8=41, 2955/3.1=40...(30) HG3 MET 83 +?HB3 LEU 73 OK 59 82 93 78 1.7-7.3 2956/243=34, 2981/1076=30, 2955/1920=26, 3.3/1902=18...(6) QB GLU 85 -?HB3 LEU 73 far 8 83 10 - 5.1-9.4 QB GLU 85 - HB2 LEU 73 far 7 95 8 - 5.5-10.2 HG3 PRO 40 - HB2 LEU 73 far 5 71 8 - 5.5-16.6 QB GLN 71 - HB2 LEU 73 far 5 100 5 - 5.0-8.8 QB GLN 71 -?HB3 LEU 73 far 5 90 5 - 6.0-8.4 HG3 PRO 40 -?HB3 LEU 73 far 4 59 8 - 4.0-15.4 HG3 MET 83 - HB2 LEU 373 far 2 93 3 - 2.9-90.1 QG GLU 90 -?HB3 LEU 73 far 2 91 3 - 5.0-12.8 HG3 MET 83 -?HB3 LEU 373 far 2 82 3 - 4.3-91.2 QB GLU 67 -?HB3 LEU 73 far 2 82 3 - 5.4-13.5 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 6.4-13.2 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 6.6-13.3 QG GLU 90 - HB2 LEU 373 far 0 100 0 - 7.0-65.9 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 8.2-11.6 HG2 PRO 109 - HB2 LEU 73 far 0 57 0 - 8.4-21.9 QB GLU 114 - HB2 LEU 73 far 0 78 0 - 8.8-17.7 QB GLU 85 - HB2 LEU 373 far 0 95 0 - 8.9-63.3 QB GLN 59 - HB2 LEU 373 far 0 68 0 - 9.7-55.7 Violated in 2 structures by 0.20 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.90: HA ARG 70 +?HB3 LEU 73 OK 90 95 95 100 2.2-7.9 319/753=85, 2610/999=68, 2996/1933=50, 1905/1900=50...(14) HD3 PRO 109 -?HB3 LEU 73 far 1 57 3 - 6.6-20.9 Violated in 2 structures by 0.22 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 5 assignments used, quality = 0.97: HA ARG 70 + HB2 LEU 73 OK 90 95 95 100 2.6-7.9 1904/1.8=80, 2610/4.6=67, 319/4.0=56, 2688/2679=33...(16) HA ARG 70 +?HB3 LEU 73 OK 67 83 95 84 2.2-7.9 2610/998=43, 2688/2679=40, 319/752=39, 214/235=15...(8) HD3 PRO 109 -?HB3 LEU 73 far 1 47 3 - 6.6-20.9 HD3 PRO 109 - HB2 LEU 73 far 0 57 0 - 7.4-21.3 Violated in 1 structures by 0.13 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.1-4.1 753=100, 3.0/1899=87, 1928/1895=86, 4.0/1900=85...(18) H ARG 78 -?HB3 LEU 73 far 9 63 15 - 3.6-11.1 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 6 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.8-3.9 4.0=100 H LEU 73 +?HB3 LEU 73 OK 87 89 100 98 2.1-4.1 752=46, 3.0/235=41, 1928/1920=41, 289/998=37...(12) H ARG 78 - HB2 LEU 73 far 8 63 13 - 4.7-9.8 H ARG 78 -?HB3 LEU 73 far 7 52 13 - 3.6-11.1 H ARG 108 - HB2 LEU 73 far 0 87 0 - 7.1-24.3 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 2 assignments used, quality = 1.00: QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 73 - HG LEU 373 far 0 100 0 - 8.1-57.1 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 4 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 87 92 100 95 2.3-3.0 1920/2.1=46, 243/2.1=43, 752/1936=38, 235/4.3=34...(10) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.1-18.6 QB ALA 116 - HG LEU 373 far 0 96 0 - 9.6-46.1 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, 3.1/1895=77, 3.1/1894=75...(15) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 3 out of 15 assignments used, quality = 0.96: QE MET 83 + HG LEU 73 OK 92 100 93 100 2.1-6.0 2937/2.1=79, 1635/2.1=78, 8122=60, 8128/5.2=35...(18) QB LEU 84 + HG LEU 73 OK 40 81 50 100 3.2-8.3 2938/2.1=57, ~2997=56, ~3067=49, ~2993=42...(24) HG LEU 86 + HG LEU 73 OK 22 60 40 90 3.6-7.6 ~3068=57, 3066/2.1=38, ~3065=36, 1921/2.1=13...(9) HB3 ARG 74 - HG LEU 73 far 14 81 18 - 4.8-8.4 HB2 LEU 86 - HG LEU 73 far 10 96 10 - 5.2-8.6 QE MET 83 - HG LEU 373 far 5 100 5 - 2.8-57.5 HG2 ARG 78 - HG LEU 73 far 5 99 5 - 4.3-14.9 QB LEU 84 - HG LEU 373 far 2 81 3 - 2.5-63.6 HB2 ARG 108 - HG LEU 73 far 0 95 0 - 6.0-24.4 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 6.3-15.6 HB2 LEU 86 - HG LEU 373 far 0 96 0 - 7.7-88.1 HB2 LEU 45 - HG LEU 73 far 0 81 0 - 8.2-15.0 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.6-14.7 HG3 PRO 109 - HG LEU 73 far 0 63 0 - 8.8-20.0 HB2 ARG 108 - HG LEU 373 far 0 95 0 - 9.7-76.8 Violated in 4 structures by 0.20 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 10 assignments used, quality = 0.00: HG2 PRO 40 + HG LEU 73 poor 14 63 23 - 5.8-15.0 HB VAL 88 + HG LEU 73 far 9 63 15 - 4.5-13.6 HG3 GLU 76 + HG LEU 73 far 2 97 3 - 5.5-13.4 HB2 PRO 38 + HG LEU 73 far 2 63 3 - 6.2-17.7 HB2 LEU 89 + HG LEU 73 far 2 60 3 - 5.6-13.6 HG2 GLU 41 + HG LEU 73 far 0 81 0 - 7.4-16.1 HG3 GLU 114 + HG LEU 73 far 0 71 0 - 8.4-18.6 QB GLN 107 + HG LEU 73 far 0 100 0 - 9.1-22.1 HB2 LEU 89 + HG LEU 373 far 0 60 0 - 9.4-81.9 HB VAL 88 + HG LEU 373 far 0 63 0 - 9.6-82.1 Violated in 19 structures by 1.14 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-3.9 4.3=100 HD2 ARG 70 - HG LEU 73 poor 17 100 25 68 2.9-9.2 2606/5.4=38, 1922/2.1=21, 2592/8.4=10, 2599/5.2=9...(10) QD ARG 46 - HG LEU 73 far 2 76 3 - 6.3-12.8 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 5 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 18 39 100 47 2.3-3.0 1777/2.1=19, 755/1936=9, 237/4.3=8, 242/3.0=7...(9) HB3 ARG 44 - HG LEU 73 far 5 93 5 - 4.4-10.5 QD1 LEU 73 - HG LEU 373 far 0 100 0 - 6.9-57.0 QD2 LEU 62 - HG LEU 73 far 0 100 0 - 7.4-11.5 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 11 assignments used, quality = 0.99: QD1 LEU 84 + QD1 LEU 73 OK 87 93 95 98 1.5-4.8 2997=78, 3067/2.1=34, 2.1/2993=28, 1636/1635=20...(26) QD1 LEU 87 + QD1 LEU 73 OK 85 93 95 96 1.4-5.3 3115=52, 2.1/3110=35, 3133/2.1=28, ~3134=19...(24) ?HB3 LEU 73 + QD1 LEU 73 OK 67 96 100 70 1.9-3.2 1932/2.1=19, 1636/1635=14, 1901/3.1=12, 1003/5.0=8...(18) QD1 LEU 87 - QD1 LEU 373 far 5 93 5 - 1.8-31.6 QD1 LEU 84 - QD1 LEU 373 far 5 93 5 - 2.6-30.5 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 4.5-9.0 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 5.5-9.0 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 6.0-11.1 QD2 LEU 89 - QD1 LEU 373 far 0 90 0 - 7.4-25.5 QD1 LEU 65 - QD1 LEU 373 far 0 100 0 - 9.7-27.7 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 6 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.2 1895=70, 1896/2.1=64, 1894/2.1=61, 1900/3.1=60...(19) QD2 LEU 87 + QD1 LEU 73 OK 63 65 98 99 1.5-4.5 2.1/3115=54, 3110=49, 3134/2.1=36, ~3133=26...(30) QD2 LEU 68 - QD1 LEU 73 far 5 100 5 - 3.9-9.4 QD2 LEU 87 - QD1 LEU 373 far 3 65 5 - 1.6-33.3 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 6.8-11.0 Violated in 1 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 7 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.1 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 86 92 100 94 1.9-3.2 242=38, 243/2.1=36, 1910/2.1=35, 752/1928=33...(12) QB ALA 116 - QD1 LEU 373 far 0 96 0 - 6.4-23.3 HB2 LEU 73 - QD1 LEU 373 far 0 100 0 - 7.7-57.3 HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 7.7-14.5 QB ALA 116 - QD1 LEU 73 far 0 96 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 5 out of 20 assignments used, quality = 1.00: QE MET 83 + QD1 LEU 73 OK 96 99 98 100 1.4-4.1 1635=85, 2937/2.1=54, 8122/2.1=50, 1636/2997=48...(28) QB LEU 84 + QD1 LEU 73 OK 65 68 95 100 1.4-6.1 2.3/2997=74, 2.5/2993=47, 2938/2.1=32, ~3067=31...(34) HG LEU 87 + QD1 LEU 73 OK 55 65 85 99 2.0-5.4 2.1/3115=60, 2.1/3110=55, ~3134=34, ~3133=31...(24) HG LEU 86 + QD1 LEU 73 OK 43 73 68 88 2.1-6.9 ~3068=37, 3066/2.1=29, ~3065=22, 3075/1100=17...(17) HB2 LEU 86 + QD1 LEU 73 OK 20 89 25 92 3.6-6.8 ~3065=32, ~3068=25, 3.9/1100=22, ~3066=21...(21) QE MET 83 - QD1 LEU 373 far 5 99 5 - 1.6-31.9 HG2 ARG 78 - QD1 LEU 73 far 5 95 5 - 3.2-11.2 HB3 ARG 74 - QD1 LEU 73 far 5 90 5 - 4.2-7.7 QB LEU 84 - QD1 LEU 373 far 3 68 5 - 2.6-38.0 HG LEU 87 - QD1 LEU 373 far 3 65 5 - 3.5-59.9 HB2 LEU 86 - QD1 LEU 373 far 2 89 3 - 4.6-58.5 HB2 ARG 108 - QD1 LEU 73 far 0 87 0 - 5.8-19.9 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 6.2-12.2 HG LEU 86 - QD1 LEU 373 far 0 73 0 - 6.6-58.6 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 7.0-12.9 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 7.4-10.6 HB2 ARG 108 - QD1 LEU 373 far 0 87 0 - 8.4-48.5 HG2 ARG 78 - QD1 LEU 373 far 0 95 0 - 8.4-56.4 HB2 LEU 62 - QD1 LEU 373 far 0 60 0 - 8.8-49.6 HB2 LEU 62 - QD1 LEU 73 far 0 60 0 - 8.9-12.6 Violated in 1 structures by 0.07 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 2 out of 5 assignments used, quality = 0.98: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.7-4.1 4.1=90, 1783/2.1=80, 3.0/1928=64, 2.9/1895=58...(40) HD2 ARG 70 + QD1 LEU 73 OK 29 100 38 77 2.4-7.9 2570/2997=52, 2606/5.0=26, 2592/6.9=10, 1914/2.1=7...(11) QD ARG 74 - QD1 LEU 73 poor 18 60 30 - 4.5-7.6 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 6.6-11.7 HA LEU 73 - QD1 LEU 373 far 0 97 0 - 8.3-55.9 Violated in 6 structures by 0.01 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 2 out of 7 assignments used, quality = 0.84: HA LEU 84 + QD1 LEU 73 OK 76 78 98 100 1.3-5.6 4.0/2997=76, 3.7/2993=65, 2940=63, 2.5/2939=52...(33) HA VAL 88 + QD1 LEU 73 OK 30 71 45 96 4.4-9.3 376/1927=46, 3.0/1124=30, 6.3/3115=29, 6.3/3110=28...(11) HA LEU 84 - QD1 LEU 373 far 4 78 5 - 3.2-57.0 HA LEU 45 - QD1 LEU 73 far 2 78 3 - 5.4-11.8 HA VAL 88 - QD1 LEU 373 far 0 71 0 - 6.9-55.1 HA LEU 93 - QD1 LEU 73 far 0 97 0 - 8.8-15.9 HA2 GLY 94 - QD1 LEU 73 far 0 90 0 - 8.8-17.1 Violated in 1 structures by 0.17 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: HA MET 83 + QD1 LEU 73 OK 100 100 100 100 1.8-4.6 8316/2997=91, 2973/2.1=87, 2972=79, 2974/3.1=77...(29) HA MET 83 - QD1 LEU 373 far 5 100 5 - 4.2-57.4 HD2 PRO 109 - QD1 LEU 73 far 0 100 0 - 7.3-18.2 HD2 PRO 109 - QD1 LEU 373 far 0 100 0 - 9.0-47.1 Violated in 10 structures by 0.17 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.98: HE3 TRP 72 + QD1 LEU 73 OK 90 100 90 100 1.9-5.6 211/2.1=65, 210=58, 208/3.1=42, 2.5/217=42...(21) HZ3 TRP 72 + QD1 LEU 73 OK 76 85 90 100 2.6-5.9 218/2.1=55, 217=46, 2.5/210=42, ~207=40...(24) HZ3 TRP 72 - QD1 LEU 373 far 0 85 0 - 7.7-57.0 HE3 TRP 72 - QD1 LEU 373 far 0 100 0 - 8.9-56.3 Violated in 14 structures by 0.30 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 8 assignments used, quality = 1.00: HZ2 TRP 72 + QD1 LEU 73 OK 100 100 100 100 2.3-5.5 198/2.1=82, ~207=49, 192/3110=43, 2.5/206=37...(30) H TRP 72 + QD1 LEU 73 OK 73 76 98 99 2.1-5.8 4.7/1928=52, 1341/2.1=47, 291/5.0=35, 1935/2.1=29...(19) HH2 TRP 72 + QD1 LEU 73 OK 57 60 95 100 2.7-6.0 2.4/217=50, ~198=50, 207/2.1=48, ~218=47...(27) QE PHE 47 + QD1 LEU 73 OK 31 100 58 54 3.9-7.2 316/3148=20, 318/3115=17, 3154/3141=14, 3090/3110=10...(9) H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.1-10.1 HH2 TRP 72 - QD1 LEU 373 far 0 60 0 - 7.6-56.9 HZ2 TRP 72 - QD1 LEU 373 far 0 100 0 - 8.8-56.2 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 10.0-40.9 Violated in 1 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.97: H LEU 87 + QD1 LEU 73 OK 97 100 98 100 1.6-5.5 1102/2.1=87, 1103=82, 3096/3115=70, 1106/3110=69...(16) H LEU 87 - QD1 LEU 373 far 5 100 5 - 4.6-57.4 H ARG 46 - QD1 LEU 73 far 0 73 0 - 7.0-11.3 Violated in 2 structures by 0.15 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: H LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.5-4.7 755=69, 106/2.1=65, 1936/2.1=55, 753/3.1=54...(31) H ARG 108 - QD1 LEU 73 far 0 81 0 - 7.7-20.2 H LEU 73 - QD1 LEU 373 far 0 100 0 - 9.0-56.7 Violated in 11 structures by 0.23 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 2.0-5.3 5.0=100 H ARG 48 - QD1 LEU 73 far 0 73 0 - 7.1-11.0 Violated in 1 structures by 0.01 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 73 - QD1 LEU 373 far 0 99 0 - 5.6-31.4 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 9 assignments used, quality = 0.99: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 84 97 100 86 1.9-3.1 8277/2.1=40, 754/106=29, 236/1783=26, 8122/2937=21...(11) QD1 LEU 89 - QD2 LEU 73 far 5 92 5 - 4.5-9.4 QD2 LEU 93 - QD2 LEU 73 far 0 99 0 - 5.2-11.9 QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 6.4-25.5 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 6.9-10.9 QD2 LEU 93 - QD2 LEU 373 far 0 99 0 - 7.1-23.2 HG LEU 73 - QD2 LEU 373 far 0 96 0 - 8.1-57.1 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 3 out of 11 assignments used, quality = 1.00: QD1 LEU 84 + QD2 LEU 73 OK 95 100 95 100 1.7-5.2 3067=78, 2997/2.1=75, 2.3/2938=41, 8316/2973=36...(31) QD1 LEU 87 + QD2 LEU 73 OK 94 100 95 100 1.5-5.3 3133=60, 2.1/3134=59, 3115/2.1=58, 2.1/3132=34...(33) ?HB3 LEU 73 + QD2 LEU 73 OK 82 94 100 87 1.9-3.1 1918/2.1=26, 1636/2937=21, 2962/2964=12, 209/211=12...(21) QD1 LEU 87 - QD2 LEU 373 far 5 100 5 - 1.7-31.6 QD1 LEU 84 - QD2 LEU 373 far 5 100 5 - 3.4-29.6 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 5.3-9.4 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 5.3-9.1 QD2 LEU 89 - QD2 LEU 373 far 0 99 0 - 6.8-24.7 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 7.2-10.9 QD1 LEU 65 - QD2 LEU 373 far 0 95 0 - 9.9-26.7 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 84 +?HB3 LEU 73 OK 87 100 88 100 1.5-8.1 2997/1895=86, 3067/1894=76, 2996/1904=57, 1074/1075=34...(18) QD1 LEU 87 +?HB3 LEU 73 OK 84 100 85 99 1.8-7.8 3133/1894=73, 3115/1895=69, 3094/208=26, 3116=22...(19) QD1 LEU 87 -?HB3 LEU 373 far 5 100 5 - 1.9-58.4 QD1 LEU 84 -?HB3 LEU 373 far 2 100 3 - 3.4-56.1 Violated in 2 structures by 0.25 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.98: HE3 TRP 72 + HG LEU 73 OK 96 96 100 100 2.7-5.8 211/2.1=82, 210/2.1=57, 208/3.0=56, ~218=55...(16) HZ3 TRP 72 + HG LEU 73 OK 63 68 93 100 2.3-6.0 218/2.1=58, ~207=57, ~211=55, 217/2.1=41...(21) Violated in 6 structures by 0.15 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 2 out of 4 assignments used, quality = 0.98: HZ2 TRP 72 + HG LEU 73 OK 90 100 90 100 2.8-6.6 198/2.1=92, ~207=59, ~262=45, ~1791=44...(21) H TRP 72 + HG LEU 73 OK 78 81 98 99 2.4-6.0 1341/2.1=60, 4.7/1936=57, 291/5.4=41, 283/2.1=34...(14) QE PHE 47 - HG LEU 73 far 17 100 18 - 5.7-9.3 H GLU 67 - HG LEU 73 far 0 81 0 - 8.2-11.3 Violated in 1 structures by 0.02 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 1.7-4.3 1928/2.1=82, 106/2.1=79, 753/3.0=69, 754=52...(28) H ARG 78 - HG LEU 73 far 3 65 5 - 5.3-12.5 H ARG 108 - HG LEU 73 far 0 89 0 - 8.4-24.5 Violated in 3 structures by 0.06 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 15 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - QG ARG 74 poor 16 52 30 - 3.4-6.8 QD1 LEU 84 - QG ARG 74 poor 12 54 23 - 3.8-10.1 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 5.3-10.2 QD1 LEU 84 - QG ARG 374 far 0 54 0 - 5.3-38.4 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 5.6-39.8 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 6.0-16.5 QD2 LEU 89 - QG ARG 74 far 0 56 0 - 7.0-15.1 QD2 LEU 45 - QG ARG 74 far 0 60 0 - 8.5-15.9 QD1 LEU 84 - HG LEU 45 far 0 97 0 - 8.6-15.5 QD1 LEU 65 - HG LEU 45 far 0 71 0 - 9.1-14.1 QD1 LEU 65 - QG ARG 74 far 0 35 0 - 9.4-11.9 QD2 LEU 89 - QG ARG 374 far 0 56 0 - 9.8-32.9 QD2 LEU 89 - HG LEU 45 far 0 98 0 - 10.0-18.4 Violated in 0 structures by 0.00 A. Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A): 1 out of 10 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 poor 8 28 30 - 3.6-8.2 ?HB3 LEU 73 - QG ARG 74 poor 8 57 43 34 3.4-6.8 1931/6.4=11, 754/6.6=9, 8277/6.4=8, 236/6.3=6...(6) QD1 LEU 89 - QG ARG 74 far 0 58 0 - 5.3-14.4 QD2 LEU 93 - QG ARG 74 far 0 37 0 - 5.5-17.9 HG LEU 73 - HG LEU 45 far 0 57 0 - 6.8-15.4 QD2 LEU 93 - QG ARG 374 far 0 37 0 - 7.0-31.2 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 7.3-15.7 QD1 LEU 89 - QG ARG 374 far 0 58 0 - 8.6-33.9 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 10 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.0-3.2 3.1=93, 1942/2.1=55, 1.8/1941=46, 2.9/761=38...(15) QB ALA 115 - QD1 LEU 89 poor 19 51 38 - 1.7-6.6 HG LEU 62 - QD1 LEU 389 far 2 61 3 - 3.7-57.2 HG LEU 62 - QD1 LEU 89 far 2 61 3 - 4.1-9.2 QB ALA 115 - QD1 LEU 389 far 1 51 3 - 1.9-29.7 HB3 LEU 93 - QD1 LEU 89 far 1 42 3 - 4.5-9.0 HB3 LEU 93 - QD1 LEU 45 far 0 81 0 - 8.5-22.7 Violated in 4 structures by 0.02 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 19 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 80 - QD1 LEU 89 far 9 58 15 - 2.1-15.3 QG ARG 48 - QD1 LEU 45 far 7 100 8 - 4.0-7.5 QG ARG 66 - QD1 LEU 89 far 2 39 5 - 4.5-10.1 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 4.9-6.7 QG ARG 74 - QD1 LEU 89 far 0 31 0 - 5.3-14.4 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 5.4-9.4 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 7.3-15.7 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 7.4-39.3 QB ALA 95 - QD1 LEU 45 far 0 100 0 - 8.2-18.7 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 8.2-13.2 QB ALA 43 - QD1 LEU 89 far 0 60 0 - 8.3-14.5 QG ARG 74 - QD1 LEU 389 far 0 31 0 - 8.6-33.9 QG ARG 48 - QD1 LEU 389 far 0 60 0 - 9.2-34.2 QB ALA 95 - QD1 LEU 345 far 0 100 0 - 9.5-21.8 HG2 LYS 80 - QD1 LEU 45 far 0 99 0 - 9.6-21.6 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 29 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.0-2.5 3.1=82, 1.8/1939=63, 2.9/761=35, 1583/1948=31...(17) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 QB LEU 84 - QD1 LEU 89 poor 17 61 45 62 1.7-8.0 2999/3.1=29, 8247=25, 3015/7.2=7, 322/2.1=5...(9) HG3 PRO 109 - QD1 LEU 89 far 10 59 18 - 2.2-9.8 QD LYS 80 - QD1 LEU 89 far 9 52 18 - 2.3-12.8 HB2 ARG 108 - QD1 LEU 89 far 7 58 13 - 4.0-11.7 QB ARG 48 - QD1 LEU 45 far 3 65 5 - 3.9-7.6 HB2 LEU 86 - QD1 LEU 89 far 3 57 5 - 1.9-8.8 HG3 PRO 109 - QD1 LEU 389 far 1 59 3 - 2.9-53.9 HB2 ARG 108 - QD1 LEU 389 far 1 58 3 - 2.7-55.5 QE MET 83 - QD1 LEU 89 far 1 47 3 - 1.7-10.6 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 5.3-10.5 HB2 LEU 86 - QD1 LEU 389 far 0 57 0 - 5.3-53.5 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 5.5-57.3 HG LEU 89 - QD1 LEU 389 far 0 38 0 - 5.6-58.0 HG2 ARG 70 - QD1 LEU 45 far 0 97 0 - 5.8-16.3 HG2 ARG 70 - QD1 LEU 89 far 0 56 0 - 6.1-14.8 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 6.1-16.9 HG2 ARG 78 - QD1 LEU 89 far 0 53 0 - 6.6-17.1 QE MET 83 - QD1 LEU 45 far 0 87 0 - 7.2-14.6 QD LYS 80 - QD1 LEU 45 far 0 93 0 - 7.7-18.1 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 7.8-13.4 HG3 ARG 103 - QD1 LEU 89 far 0 54 0 - 8.3-17.5 QB ARG 48 - QD1 LEU 389 far 0 33 0 - 8.4-34.3 QE MET 83 - QD1 LEU 389 far 0 47 0 - 8.9-26.0 QB LEU 84 - QD1 LEU 389 far 0 61 0 - 9.2-38.0 HG2 ARG 78 - QD1 LEU 389 far 0 53 0 - 9.8-51.4 HG3 ARG 123 - QD1 LEU 89 far 0 61 0 - 10.0-17.8 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 14 assignments used, quality = 0.98: HB3 LEU 45 + QD2 LEU 45 OK 97 99 100 98 2.1-3.2 3.1=65, 1939/2.1=48, 2.9/764=40, 1.8/1944=29...(15) QB ALA 115 + QD2 LEU 89 OK 26 96 43 65 1.6-7.1 1680=35, 1687/3200=18, 2.9/1287=16, 1263/3199=10...(7) HG LEU 62 - QD2 LEU 89 far 5 98 5 - 4.0-10.1 HB3 LEU 93 - QD2 LEU 89 far 4 59 8 - 3.9-11.3 QB ALA 115 - QD2 LEU 389 far 2 96 3 - 1.7-29.9 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 5.0-57.3 HB3 LEU 93 - QD2 LEU 45 far 0 63 0 - 7.9-20.4 HB3 LEU 93 - QD2 LEU 389 far 0 59 0 - 9.0-58.3 HB3 LEU 45 - QD2 LEU 89 far 0 97 0 - 9.4-17.9 QB ALA 115 - QD2 LEU 45 far 0 99 0 - 9.6-16.1 HB3 LEU 93 - QD2 LEU 345 far 0 63 0 - 9.6-47.8 Violated in 1 structures by 0.02 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 17 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD2 LEU 45 poor 19 99 53 37 2.0-6.2 747/1954=20, 748/764=11, 2.1/1944=6, 47/3.1=3...(6) QG ARG 46 - QD2 LEU 45 poor 19 81 48 49 1.9-6.2 4.2/1955=19, 6.4/764=10, 6.9=8, 6.9/1942=7...(9) HG2 LYS 80 - QD2 LEU 89 far 15 98 15 - 1.8-15.2 QB ALA 43 - QD2 LEU 45 far 4 89 5 - 3.3-7.0 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 5.6-9.0 QB ALA 43 - QD2 LEU 89 far 0 85 0 - 6.2-13.5 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 6.5-18.9 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 6.7-12.9 QG ARG 46 - QD2 LEU 89 far 0 77 0 - 6.9-17.1 QB ALA 95 - QD2 LEU 345 far 0 93 0 - 7.3-21.6 QG ARG 48 - QD2 LEU 389 far 0 96 0 - 8.0-34.4 HG2 LYS 80 - QD2 LEU 389 far 0 98 0 - 9.5-57.8 HG LEU 45 - QD2 LEU 89 far 0 94 0 - 10.0-18.4 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 2 out of 33 assignments used, quality = 1.00: HB2 LEU 45 + QD2 LEU 45 OK 99 100 100 99 2.3-3.2 3.1=77, 1.8/1942=56, 2.9/764=45, 1941/2.1=38...(14) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 QB ARG 48 - QD2 LEU 45 poor 19 65 80 36 2.0-6.0 3.3/1954=19, 2.1/1943=8, 747/764=8, 665/1955=4 QD LYS 80 - QD2 LEU 89 poor 18 90 20 - 2.3-12.9 QB LEU 84 - QD2 LEU 89 poor 15 98 25 61 1.7-7.0 2999/3.1=28, 8247/2.1=24, 322=8, 3015/7.2=6...(9) HG3 PRO 109 - QD2 LEU 89 far 14 97 15 - 1.8-10.0 HB2 ARG 108 - QD2 LEU 89 far 5 96 5 - 3.6-14.3 HB2 LEU 62 - QD2 LEU 89 far 2 98 3 - 4.0-11.0 HB2 ARG 108 - QD2 LEU 389 far 2 96 3 - 2.4-55.7 HB2 LEU 86 - QD2 LEU 89 far 2 95 3 - 3.9-9.2 HB2 LEU 86 - QD2 LEU 389 far 2 95 3 - 4.0-52.5 QE MET 83 - QD2 LEU 89 far 2 83 3 - 2.4-10.7 HG2 ARG 70 - QD2 LEU 45 far 0 97 0 - 4.6-16.8 HG3 PRO 109 - QD2 LEU 389 far 0 97 0 - 4.8-54.1 HG LEU 89 - QD2 LEU 389 far 0 70 0 - 5.7-57.0 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 6.3-13.9 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 6.3-57.4 HG2 ARG 70 - QD2 LEU 89 far 0 94 0 - 6.9-16.0 QE MET 83 - QD2 LEU 389 far 0 83 0 - 7.2-25.1 HG3 ARG 103 - QD2 LEU 89 far 0 92 0 - 7.3-19.6 QB ARG 48 - QD2 LEU 389 far 0 62 0 - 7.7-35.4 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 7.7-15.0 QE MET 83 - QD2 LEU 45 far 0 87 0 - 7.9-14.3 HG2 ARG 78 - QD2 LEU 89 far 0 91 0 - 7.9-17.0 QB LEU 84 - QD2 LEU 389 far 0 98 0 - 8.2-37.1 QD LYS 80 - QD2 LEU 45 far 0 93 0 - 8.6-17.8 QD LYS 80 - QD2 LEU 389 far 0 90 0 - 9.2-41.3 HB2 LEU 45 - QD2 LEU 89 far 0 98 0 - 9.3-18.1 QB LEU 84 - QD2 LEU 45 far 0 100 0 - 9.8-14.3 HG3 ARG 123 - QD2 LEU 89 far 0 98 0 - 9.9-18.1 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 6 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.1-3.2 3.1=100 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 7.3-15.4 QD2 LEU 89 - HB3 LEU 45 far 0 98 0 - 9.4-17.9 QD1 LEU 65 - HB3 LEU 45 far 0 99 0 - 9.8-12.6 QD1 LEU 84 - HB3 LEU 45 far 0 99 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 73 - HB3 LEU 45 far 0 57 0 - 9.3-16.2 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 11 assignments used, quality = 0.75: HA ALA 42 + QD1 LEU 45 OK 75 83 95 95 1.9-5.8 1581=78, 1583/3.1=44, 680/688=16, 2.9/1951=16...(10) HA GLU 90 - QD1 LEU 89 poor 12 61 20 - 3.0-6.1 HA ALA 43 - QD1 LEU 45 far 5 99 5 - 4.4-6.9 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 5.3-9.6 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 7.2-12.6 HA GLU 90 - QD1 LEU 45 far 0 100 0 - 7.3-20.6 HA LEU 68 - QD1 LEU 89 far 0 31 0 - 7.9-15.9 HA GLU 90 - QD1 LEU 389 far 0 61 0 - 8.0-56.3 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 8.2-11.8 HA ILE 100 - QD1 LEU 89 far 0 30 0 - 8.4-16.1 HA ALA 43 - QD1 LEU 89 far 0 58 0 - 9.6-18.4 Violated in 12 structures by 0.45 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 1.9-4.4 688/2.1=67, 690/2.1=64, 685/3.0=56, 3.0/758=52...(18) H LEU 93 - QG ARG 74 far 0 35 0 - 7.8-20.4 H LEU 45 - QG ARG 74 far 0 60 0 - 8.1-15.0 H ALA 102 - QG ARG 74 far 0 32 0 - 9.9-27.9 Violated in 12 structures by 0.26 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 1 out of 8 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.8-4.2 688=95, 1949/2.1=77, 690/2.1=74, 3.0/761=65...(20) H LEU 93 - QD1 LEU 89 poor 16 45 35 - 2.6-7.0 H GLN 64 - QD1 LEU 89 far 0 52 0 - 5.7-13.0 H LEU 62 - QD1 LEU 89 far 0 60 0 - 6.4-11.5 H LEU 62 - QD1 LEU 389 far 0 60 0 - 6.9-58.1 H GLN 64 - QD1 LEU 389 far 0 52 0 - 7.7-60.0 H LEU 93 - QD1 LEU 45 far 0 85 0 - 9.3-21.9 H LEU 93 - QD1 LEU 389 far 0 45 0 - 9.7-57.5 Violated in 10 structures by 0.07 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.63 A): 3 out of 8 assignments used, quality = 0.97: H ALA 42 + QD1 LEU 45 OK 89 98 95 95 3.4-6.9 2.9/1948=87, ~1583=38, 579/6.8=28, ~36=12 H ALA 43 + QD1 LEU 45 OK 54 68 83 96 4.4-6.3 3.6/1948=77, ~1875=37, ~1868=35, 121/6.8=21...(8) H GLU 85 + QD1 LEU 89 OK 41 54 85 88 2.5-9.0 1087/8247=46, 1089/6.5=28, 1084/7.1=26, 1088/3.1=21...(11) HE21 GLN 71 - QD1 LEU 45 far 2 81 3 - 4.4-13.9 H VAL 119 - QD1 LEU 89 far 1 45 3 - 5.8-11.4 HE21 GLN 71 - QD1 LEU 89 far 0 42 0 - 7.1-18.1 H VAL 119 - QD1 LEU 389 far 0 45 0 - 7.4-52.1 H GLU 85 - QD1 LEU 389 far 0 54 0 - 8.2-56.0 Violated in 2 structures by 0.02 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 3.3-4.9 669=100, 671/2.1=76, 667/3.1=74, 3.6/761=67...(19) H LEU 87 - QD1 LEU 89 poor 18 41 45 - 4.0-6.9 H LEU 87 - QD1 LEU 389 far 0 41 0 - 7.4-53.7 H LEU 87 - QD1 LEU 45 far 0 78 0 - 7.6-15.6 H ARG 46 - QD1 LEU 89 far 0 60 0 - 9.4-17.8 Violated in 8 structures by 0.08 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 2 out of 10 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.7-4.2 3.0/764=75, 1949/2.1=72, 688/2.1=71, 4.4=69...(18) H LEU 93 + QD2 LEU 89 OK 44 81 68 80 2.3-8.6 1175/3.1=34, 4.6/3200=34, 444/3185=33, 3195/2.1=14...(7) H GLN 64 - QD2 LEU 89 far 0 90 0 - 5.6-13.7 H LEU 62 - QD2 LEU 89 far 0 98 0 - 5.7-12.5 H LEU 62 - QD2 LEU 389 far 0 98 0 - 7.4-58.1 H LEU 45 - QD2 LEU 89 far 0 98 0 - 8.2-16.8 H LEU 93 - QD2 LEU 45 far 0 85 0 - 8.3-21.4 H LEU 93 - QD2 LEU 389 far 0 81 0 - 9.0-58.5 H GLN 64 - QD2 LEU 389 far 0 90 0 - 9.0-58.9 H LEU 93 - QD2 LEU 345 far 0 85 0 - 9.5-46.9 Violated in 6 structures by 0.04 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 4.85 A): 1 out of 8 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 3.8-5.5 748=98, 1958/764=74, 745/6.4=34, 132/7.8=24...(9) H ARG 48 - QD2 LEU 89 far 2 98 3 - 5.2-14.4 H ARG 74 - QD2 LEU 89 far 0 72 0 - 7.0-14.7 H ASP 120 - QD2 LEU 89 far 0 83 0 - 7.6-14.1 H ARG 74 - QD2 LEU 45 far 0 76 0 - 7.7-14.9 H ASP 120 - QD2 LEU 389 far 0 83 0 - 8.5-51.4 H ARG 74 - QD2 LEU 389 far 0 72 0 - 8.9-49.7 H ARG 48 - QD2 LEU 389 far 0 98 0 - 9.6-51.4 Violated in 6 structures by 0.07 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 5 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 1.7-4.6 3.6/764=82, 669/2.1=79, 667/3.1=77, 5.1=73...(20) H LEU 87 - QD2 LEU 89 poor 12 62 20 - 4.4-7.5 H LEU 87 - QD2 LEU 389 far 0 62 0 - 6.3-52.7 H ARG 46 - QD2 LEU 89 far 0 98 0 - 6.9-17.0 H LEU 87 - QD2 LEU 45 far 0 65 0 - 8.2-14.0 Violated in 4 structures by 0.02 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.4-3.6 3.6=100 H LEU 87 - HA LEU 62 far 2 78 3 - 5.6-12.7 H LEU 87 - HA LEU 45 far 0 97 0 - 8.5-15.6 H LEU 87 - HA LEU 362 far 0 78 0 - 8.8-84.7 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 3 out of 5 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.8-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 65 72 98 92 3.5-5.0 180/3.6=51, 911/5.0=31, 6.8=16, 393/4.8=15...(20) H LEU 93 - HA LEU 362 far 0 64 0 - 5.8-89.6 H LEU 93 - HA LEU 62 far 0 64 0 - 6.4-11.1 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 5 assignments used, quality = 0.97: H ARG 48 + HA LEU 45 OK 97 100 100 97 3.1-4.5 138/759=59, 1954/764=58, 132/673=44, 745/5.3=36...(8) H ALA 55 - HA LEU 62 far 0 45 0 - 8.5-13.3 H ARG 74 - HA LEU 45 far 0 76 0 - 9.3-16.0 H ARG 48 - HA LEU 62 far 0 82 0 - 9.8-12.5 H ASP 120 - HA LEU 62 far 0 66 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.7-2.9 2.9=100 H LEU 87 - HA GLN 59 far 0 37 0 - 9.9-16.8 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 2 assignments used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.1-2.5 3.4=100 H LEU 87 - QB ARG 46 far 0 76 0 - 9.3-16.4 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 2.1-4.0 664/2.1=93, 4.2=91, 1962/2.1=61, 397/4.3=52...(16) H LEU 87 - QG ARG 46 far 0 90 0 - 7.9-17.0 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 2 assignments used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 2.1-3.7 664/2.2=89, 1961/2.1=83, 2.9/53=70, 661=67...(19) H LEU 87 - QD ARG 46 far 0 97 0 - 7.6-17.0 Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.24 A): 2 out of 7 assignments used, quality = 0.98: H ARG 103 + QD ARG 103 OK 90 90 100 100 1.9-4.6 3.0/445=66, 3562/2.5=64, 3566/3.3=60, 3568/3.3=52...(29) H ILE 100 + QD ARG 103 OK 80 95 88 97 4.2-6.7 3.0/3551=46, ~3548=28, 4.0/1614=24, ~3549=22...(20) HZ2 TRP 72 - QD ARG 46 far 2 100 3 - 5.2-13.5 H TRP 72 - QD ARG 46 far 2 73 3 - 5.4-10.7 HH2 TRP 72 - QD ARG 46 far 2 63 3 - 4.1-14.1 QE PHE 47 - QD ARG 46 far 0 100 0 - 6.0-9.4 H GLU 67 - QD ARG 46 far 0 87 0 - 6.2-11.7 Violated in 1 structures by 0.01 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 3 60 5 - 4.0-7.0 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 5.4-10.7 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 8.6-15.2 HA LEU 73 - QG ARG 46 far 0 98 0 - 8.6-15.4 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 2 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 5.5-13.6 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 11 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.2 2.2=100 HB3 ARG 103 + QD ARG 103 OK 71 80 100 89 2.0-3.2 3.3=56, 3.0/445=27, ~448=20, 4.7/3561=14...(15) HG LEU 122 - QD ARG 103 poor 15 97 23 67 3.4-13.6 2.1/4008=38, 2.1/4007=25, ~4012=5, ~3556=4...(12) HG LEU 122 - QD ARG 403 far 0 97 0 - 4.9-69.7 HG LEU 118 - QD ARG 103 far 0 97 0 - 5.2-11.3 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 5.4-12.9 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 5.6-8.2 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 6.5-12.9 HG LEU 118 - QD ARG 403 far 0 97 0 - 8.4-67.1 HB2 LEU 93 - QD ARG 103 far 0 96 0 - 8.4-13.3 HB3 GLU 125 - QD ARG 403 far 0 97 0 - 9.6-66.1 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 3 assignments used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 LYS 80 - QD ARG 46 far 0 63 0 - 8.8-22.3 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 4 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.7 2.4=100 QD PHE 47 - HB3 PHE 92 far 5 66 8 - 5.3-14.9 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 6.1-11.4 QD PHE 47 - HB3 PHE 392 far 0 66 0 - 7.5-64.4 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 5 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-3.4 4.1=100 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 7.7-18.3 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 8.9-14.3 HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 9.2-91.1 H PHE 47 - HB3 PHE 92 far 0 63 0 - 9.7-19.8 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.1-3.6 4.1=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 8.5-15.0 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 2.3-2.8 2.4=100 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 1.8-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 66 + HA PHE 47 far 0 60 0 - 7.6-11.4 QB ALA 63 + HA PHE 47 far 0 95 0 - 8.5-13.0 Violated in 20 structures by 3.80 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 68 + HA PHE 47 OK 97 100 98 100 1.7-3.8 2486=99, 2.1/2487=63, 2512/3.0=47, 306/101=46...(11) 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 3 assignments used, quality = 0.00: HB3 TRP 72 + HB2 PHE 47 far 17 97 18 - 3.8-11.3 QB TYR 52 + HB2 PHE 47 far 0 97 0 - 8.6-11.5 HB2 ASP 37 + HB2 PHE 47 far 0 85 0 - 9.8-18.1 Violated in 19 structures by 2.83 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 9 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.6 2.2=100 HG LEU 87 - QD ARG 48 far 10 78 13 - 4.0-12.2 HG LEU 86 - QD ARG 48 far 4 85 5 - 4.9-13.6 HB2 LEU 86 - QD ARG 48 far 2 78 3 - 4.1-14.0 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 6.9-13.8 QE MET 83 - QD ARG 48 far 0 95 0 - 7.7-14.0 HB3 ARG 74 - QD ARG 48 far 0 97 0 - 8.6-18.6 HG LEU 87 - QD ARG 348 far 0 78 0 - 8.8-69.8 HB2 ARG 108 - QD ARG 348 far 0 76 0 - 9.5-59.4 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 7 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 poor 18 90 20 - 3.0-9.8 QG ARG 46 - QD ARG 48 far 5 90 5 - 5.2-9.1 QB ALA 95 - QD ARG 48 far 4 85 5 - 4.3-14.1 QB ALA 43 - QD ARG 48 far 4 78 5 - 5.2-8.9 QB ALA 95 - QD ARG 348 far 0 85 0 - 6.6-34.8 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.6 2.2=100 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 47 + QD ARG 48 OK 96 97 100 99 2.2-5.0 2.2/1982=58, 1987/2.1=56, 4.3/744=53, 1998/1173=44...(10) HE21 GLN 105 - QD ARG 348 far 2 73 3 - 5.0-59.6 HE21 GLN 105 - QD ARG 48 far 0 73 0 - 7.4-19.0 Violated in 7 structures by 0.09 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.87: QE PHE 47 + QD ARG 48 OK 87 87 100 100 2.0-5.9 2.2/1981=79, 1345/2.5=51, 1988/2.1=50, ~1346=48...(9) HH2 TRP 72 - QD ARG 48 poor 16 97 23 76 2.1-12.0 134/2.5=73, 1988/2.1=11 HZ2 TRP 72 - QD ARG 48 far 12 78 15 - 4.3-11.7 H GLU 67 - QD ARG 48 far 0 100 0 - 7.0-12.7 Violated in 10 structures by 0.23 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 1.7-4.5 5.2=100 H ARG 74 - QD ARG 48 far 0 68 0 - 8.4-15.2 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 2 assignments used, quality = 0.00: H GLY 39 + QD ARG 48 far 1 57 3 - 6.2-16.5 H GLU 60 + QD ARG 348 far 0 57 0 - 9.7-57.8 Violated in 20 structures by 8.51 A. Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 2.0-5.4 1981/2.1=85, 4.3/747=75, 2.2/1988=59, 1998/3.4=58...(15) HE21 GLN 105 - QG ARG 348 far 2 93 3 - 4.4-59.5 HE21 GLN 105 - QG ARG 48 far 0 93 0 - 8.1-18.9 Violated in 3 structures by 0.02 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.87: QE PHE 47 + QG ARG 48 OK 87 87 100 100 2.4-6.9 2.2/1987=82, 1982/2.1=77, ~1981=69, 1345/2.9=58...(13) HH2 TRP 72 - QG ARG 48 poor 19 97 23 85 3.1-12.1 134/2.9=82, 1982/2.1=15, 206/1825=1 HZ2 TRP 72 - QG ARG 48 poor 16 78 20 - 4.9-11.9 H GLU 67 - QG ARG 48 far 2 100 3 - 6.3-12.7 Violated in 9 structures by 0.32 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.99: H ARG 48 + QG ARG 48 OK 99 100 100 99 1.6-4.0 4.4=99 H ARG 74 - QG ARG 48 far 0 89 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.0-3.2 3.3=100 H ARG 74 - QB ARG 48 far 0 89 0 - 7.9-16.1 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 1.5-3.9 4.0=100 H ARG 108 - QB ARG 348 far 0 99 0 - 9.2-58.3 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 = 0.95: QE PHE 47 + QB ARG 48 OK 95 100 95 100 2.6-7.2 ~1981=65, ~1987=58, ~1998=52, 1982/2.2=51...(11) HZ2 TRP 72 - QB ARG 48 far 7 100 8 - 6.2-12.1 H GLU 67 - QB ARG 48 far 0 83 0 - 7.6-11.7 H TRP 72 - QB ARG 48 far 0 78 0 - 7.9-13.5 Violated in 10 structures by 0.37 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.79: HE22 GLN 91 + HA ARG 48 OK 79 97 85 96 1.9-22.0 1.7/414=93, 1162/3.4=24, ~1064=21 HE22 GLN 91 - HA ARG 348 far 5 97 5 - 3.3-87.3 Violated in 6 structures by 1.50 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 5 assignments used, quality = 0.70: HE21 GLN 91 + HA ARG 48 OK 70 87 83 97 1.9-20.9 414=84, 1.7/1995=69, 1064/3.4=21, ~1162=15 HE21 GLN 91 - HA ARG 348 far 4 87 5 - 2.0-88.4 HE22 GLN 105 - HA ARG 348 far 0 100 0 - 6.8-82.0 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 8.8-24.8 HE22 GLN 105 - HA ARG 48 far 0 100 0 - 10.0-19.6 Violated in 3 structures by 1.35 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 3.3-4.8 141/3.6=90, 770=90, 777/3.4=52, 773/6.0=47...(10) QD PHE 92 - HA ARG 348 far 0 89 0 - 7.9-61.8 QD PHE 92 - HA ARG 48 far 0 89 0 - 8.3-15.5 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 47 + HA ARG 48 OK 97 97 100 100 2.2-5.0 1981/1173=74, 6.0=74, 1987/3.4=64, 101/5.3=64...(9) HE21 GLN 105 - HA ARG 348 far 2 73 3 - 6.3-81.9 HE21 GLN 105 - HA ARG 48 far 0 73 0 - 9.4-20.8 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 2.8-3.5 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 2.3-2.9 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 3 assignments used, quality = 0.00: H LEU 68 + HA ARG 48 far 0 100 0 - 6.7-10.3 H LEU 89 + HA ARG 48 far 0 100 0 - 7.5-15.5 H LEU 89 + HA ARG 348 far 0 100 0 - 8.7-84.9 Violated in 20 structures by 3.25 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.78: HA ARG 46 + HB2 CYS 49 OK 78 90 88 99 2.2-9.9 2003/1.8=85, 757/760=75, 771/773=57, 2.9/662=6 HA GLN 91 - HB2 CYS 49 far 2 65 3 - 5.8-23.6 HA GLN 91 - HB2 CYS 349 far 0 65 0 - 7.2-87.8 HA GLN 71 - HB2 CYS 49 far 0 87 0 - 9.0-19.4 HA PHE 92 - HB2 CYS 49 far 0 100 0 - 9.3-23.9 Violated in 7 structures by 0.79 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.74: HA ARG 46 + HB3 CYS 49 OK 74 92 83 97 2.2-9.4 2002/1.8=75, 757/761=73, 771/4.4=52, ~662=7 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 7.4-23.9 HA GLN 91 - HB3 CYS 349 far 0 68 0 - 8.0-89.5 HA GLN 71 - HB3 CYS 49 far 0 89 0 - 9.4-19.6 Violated in 7 structures by 0.69 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 2.7-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.2-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 1 out of 7 assignments used, quality = 0.67: QB ALA 95 + HB3 PHE 50 OK 67 99 68 100 2.5-19.4 278/2.5=98, 1714/1.8=81, 1711/2370=65, 267/263=64...(15) QG ARG 48 - HB3 PHE 50 poor 16 100 20 79 3.2-7.1 777/775=45, 4.3/2025=45, 8.6=17, 1988/312=11 QB ALA 95 - HB3 PHE 350 far 5 99 5 - 2.7-54.7 QB ALA 43 - HB3 PHE 50 far 5 98 5 - 5.6-10.1 QG ARG 46 - HB3 PHE 50 far 3 60 5 - 5.8-10.4 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 6.8-9.9 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.4-12.6 Violated in 15 structures by 1.75 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 68 + HB3 PHE 50 OK 97 100 98 100 2.0-6.0 279/2.5=95, 2013/1.8=82, 269/263=61, 778/775=61...(9) Violated in 3 structures by 0.13 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 7 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 3.6-5.4 2.1/2370=99, 284/2.5=90, ~281=77, ~2014=73...(11) QD2 LEU 89 - HB3 PHE 50 far 2 100 3 - 3.7-12.7 QD1 LEU 87 - HB3 PHE 50 far 2 100 3 - 6.7-15.1 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.1-10.0 QD2 LEU 89 - HB3 PHE 350 far 0 100 0 - 8.7-55.8 QD1 LEU 84 - HB3 PHE 50 far 0 100 0 - 9.1-16.0 QD1 LEU 87 - HB3 PHE 350 far 0 100 0 - 9.7-56.4 Violated in 1 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 1.6-3.4 2370=100, 281/2.5=87, 2014/1.8=76, 779/775=59...(14) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.47: QB ALA 95 + HB2 PHE 50 OK 47 100 48 100 3.5-19.9 278/2.5=97, 1714=97, 2008/1.8=67, 1723/4.4=65...(15) QG ARG 48 - HB2 PHE 50 far 17 100 18 - 3.3-7.4 QB ALA 95 - HB2 PHE 350 far 5 100 5 - 4.1-54.4 QB ALA 43 - HB2 PHE 50 far 5 100 5 - 5.5-10.3 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 7.0-10.4 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 8.4-13.1 Violated in 19 structures by 2.41 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 68 + HB2 PHE 50 OK 95 100 95 100 1.9-6.1 279/2.5=94, 2009/1.8=76, 269/4.4=55, 2509/4.0=54...(11) Violated in 5 structures by 0.17 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 1.6-4.2 2370/1.8=89, 281/2.5=88, 2359=63, 779/2021=55...(15) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.1-3.0 775=99, 2021/1.8=74, 779/2370=39, 140/4.6=33...(14) QD PHE 92 - HB3 PHE 50 far 0 85 0 - 6.6-17.1 QD PHE 92 - HB3 PHE 350 far 0 85 0 - 6.7-65.4 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 7.5-10.7 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 3.2-4.3 4.6=100 H GLU 90 - HB3 PHE 50 far 2 65 3 - 3.8-16.8 H ALA 63 - HB3 PHE 50 far 0 99 0 - 7.6-10.3 H GLU 90 - HB3 PHE 350 far 0 65 0 - 8.5-90.3 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 4 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.6 2.5=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.4-8.2 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 8.2-17.2 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 8.6-63.6 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.5 4.4=100 HE21 GLN 105 - HB3 PHE 350 far 0 65 0 - 9.4-84.9 HE21 GLN 105 - HB3 PHE 50 far 0 65 0 - 9.6-17.2 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-3.2 772=85, 775/1.8=84, 140/781=35, 779/2014=33...(13) QD PHE 92 - HB2 PHE 50 far 0 85 0 - 6.4-18.4 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 6.8-10.6 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 7.7-65.0 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 2.5=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 6.2-9.0 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 8.1-18.5 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 9.5-63.2 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 4.4=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.4-4.3 4.6=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.87: H CYS 49 + HB3 PHE 50 OK 87 87 100 100 3.6-5.4 141/775=85, 2026/1.8=80, 756/3.0=73, 7.2=42...(9) Violated in 1 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB2 PHE 50 OK 96 96 100 100 3.7-5.2 141/2021=88, 2025/1.8=81, 756/3.0=80, 7.2=43...(13) 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 5 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.6-2.9 3.0=100 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 7.4-10.7 QD PHE 92 - HA PHE 50 far 0 85 0 - 8.2-19.7 QD PHE 92 - HA PHE 350 far 0 85 0 - 8.7-66.6 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 9.7-16.1 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 1.9-3.2 3.7=100 HD2 HIS 51 + HA PHE 50 OK 45 89 58 88 3.8-7.3 320/796=42, 69=40, 4.0/2041=34, 4.0/2038=34...(7) QE PHE 92 - HA PHE 50 far 0 60 0 - 9.7-19.8 QE PHE 92 - HA GLU 99 far 0 45 0 - 9.9-12.0 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 2.2-2.4 796=100, 75/81=41, 140/3.0=38, 781/3.0=35...(11) H GLU 90 - HA PHE 50 far 0 65 0 - 6.6-19.6 H ALA 63 - HA PHE 50 far 0 99 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.4-3.5 3.6=100 H ARG 103 - HA GLU 99 poor 18 98 23 82 4.3-6.3 4.6/2033=25, 454/2032=20, 238/5.3=17, 1674/2034=16...(15) QE PHE 47 - HA PHE 50 far 2 85 3 - 4.5-8.1 H GLU 67 - HA PHE 50 far 0 61 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.90: H GLN 101 + HA GLU 99 OK 90 90 100 100 4.6-5.3 453/3.0=53, 4.4/2034=47, 454/3.6=39, 467/2033=38...(18) H GLY 127 - HA GLU 99 far 0 98 0 - 6.5-21.5 H GLY 127 - HA GLU 399 far 0 98 0 - 7.2-80.2 H LEU 89 - HA PHE 50 far 0 50 0 - 7.8-19.4 Violated in 20 structures by 0.53 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.74: H ALA 102 + HA GLU 99 OK 74 79 100 93 4.1-5.2 458/3.6=34, 467/2032=34, 3437/5.4=34, 2.9/440=23...(14) H GLY 106 - HA GLU 99 far 0 52 0 - 8.9-11.7 H LEU 62 - HA PHE 50 far 0 65 0 - 8.9-11.3 Violated in 20 structures by 0.44 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 1 out of 8 assignments used, quality = 0.97: QG2 ILE 100 + HA GLU 99 OK 97 100 98 100 4.2-4.4 1613/3.4=67, 4.4/2032=49, 1617/5.3=49, 6.1=41...(26) QD1 ILE 100 - HA GLU 99 far 9 71 13 - 3.5-7.0 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.1-10.8 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 8.0-15.8 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 8.6-13.5 QG1 VAL 88 - HA PHE 350 far 0 85 0 - 8.9-59.1 QD1 LEU 118 - HA GLU 399 far 0 65 0 - 8.9-57.0 QD2 LEU 118 - HA GLU 99 far 0 97 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 3.4-5.6 281/81=87, 2370/3.0=84, 779/3.0=78, 2014/3.0=76...(8) Violated in 1 structures by 0.03 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 + HA PHE 50 far 0 65 0 - 9.3-11.4 Violated in 20 structures by 5.37 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.97: HA PHE 50 + HB3 HIS 51 OK 97 97 100 99 4.0-5.6 2041/1.8=80, 796/784=75, 6.2=43, 69/4.0=40...(8) HA PRO 98 - HB3 HIS 51 far 0 57 0 - 8.9-24.5 Violated in 11 structures by 0.41 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 2.2-3.0 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 - 5.7-9.5 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 = 0.97: HA PHE 50 + HB2 HIS 51 OK 97 97 100 99 4.1-5.6 2038/1.8=78, 796/782=77, 6.2=42, 69/4.0=40...(9) HA PRO 98 - HB2 HIS 51 far 0 57 0 - 8.2-23.5 Violated in 14 structures by 0.37 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: QG GLU 54 + HB3 HIS 51 far 12 93 13 - 4.3-9.5 HB2 GLN 64 + HB3 HIS 51 far 0 100 0 - 7.4-12.4 HB2 LEU 89 + HB3 HIS 51 far 0 96 0 - 8.7-21.2 HG2 PRO 97 + HB3 HIS 51 far 0 99 0 - 8.8-28.3 Violated in 19 structures by 2.55 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.79: QG GLU 53 + HB3 HIS 51 OK 79 100 80 99 4.2-6.4 2086/1.8=67, ~2050=44, 258/5.3=38, 2084/6.0=35...(12) QG GLU 90 - HB3 HIS 51 far 0 97 0 - 6.5-17.4 HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 7.9-12.3 QB GLN 71 - HB3 HIS 51 far 0 98 0 - 8.4-17.6 HB2 GLU 60 - HB3 HIS 51 far 0 73 0 - 9.8-14.6 Violated in 20 structures by 0.80 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 5 assignments used, quality = 0.00: QB GLU 54 + HB3 HIS 51 far 2 99 3 - 5.9-10.8 HB3 PRO 97 + HB3 HIS 51 far 0 98 0 - 6.9-28.6 QG PRO 38 + HB3 HIS 51 far 0 83 0 - 8.0-24.1 HG LEU 68 + HB3 HIS 51 far 0 93 0 - 8.0-14.6 HG3 GLN 101 + HB3 HIS 51 far 0 65 0 - 8.3-23.3 Violated in 20 structures by 3.50 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.61: HG2 GLN 91 + HB3 HIS 51 OK 61 92 70 95 3.9-25.7 ~1406=65, 3.9/1408=55, 776/7.1=34, 793/4.3=28 HG2 GLN 91 - HB3 HIS 351 far 0 92 0 - 7.2-91.9 HG LEU 96 - HB3 HIS 51 far 0 81 0 - 7.3-23.1 QB ARG 66 - HB3 HIS 51 far 0 99 0 - 9.9-14.6 Violated in 7 structures by 1.47 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.93: QB ALA 95 + HB3 HIS 51 OK 93 97 95 100 1.8-21.7 8174=95, 1718/3.0=83, 1727/4.3=65, 2051/1.8=58...(18) QG ARG 48 - HB3 HIS 51 far 5 100 5 - 5.8-11.2 QB ALA 95 - HB3 HIS 351 far 5 97 5 - 4.2-59.5 QG ARG 46 - HB3 HIS 51 far 0 71 0 - 9.8-15.3 Violated in 1 structures by 0.84 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 6 assignments used, quality = 0.00: QG GLU 54 + HB2 HIS 51 far 9 93 10 - 5.0-9.8 HB2 GLN 64 + HB2 HIS 51 far 0 100 0 - 7.8-12.5 HG2 PRO 97 + HB2 HIS 51 far 0 99 0 - 8.5-27.4 HB2 PRO 38 + HB2 HIS 51 far 0 97 0 - 8.6-27.0 HB2 LEU 89 + HB2 HIS 51 far 0 96 0 - 9.2-20.8 HG2 PRO 97 + HB2 HIS 351 far 0 99 0 - 9.5-84.1 Violated in 20 structures by 2.64 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.58: QG GLU 53 + HB2 HIS 51 OK 58 83 70 99 3.9-7.4 2086=62, 2043/1.8=60, 2.5/2050=60, 2092/5.3=30...(14) QG GLU 90 - HB2 HIS 51 far 2 99 3 - 6.0-17.6 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 8.1-12.7 QB GLN 71 - HB2 HIS 51 far 0 99 0 - 8.7-18.5 HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 9.6-13.8 Violated in 16 structures by 0.90 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 7 assignments used, quality = 0.00: QG PRO 38 + HB2 HIS 51 far 0 83 0 - 6.4-24.4 QB GLU 54 + HB2 HIS 51 far 0 99 0 - 6.7-10.3 HB3 PRO 97 + HB2 HIS 51 far 0 98 0 - 7.1-27.7 HG3 GLN 101 + HB2 HIS 51 far 0 65 0 - 8.2-22.4 HB3 PRO 97 + HB2 HIS 351 far 0 98 0 - 8.5-84.0 HG3 GLN 101 + HB2 HIS 351 far 0 65 0 - 9.1-90.2 HG LEU 68 + HB2 HIS 51 far 0 93 0 - 9.2-15.8 Violated in 20 structures by 3.24 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.30: HB3 GLU 53 + HB2 HIS 51 OK 30 95 33 98 4.4-8.3 2.5/2048=81, ~2043=60, 260/5.3=49, 7.1/790=32...(7) QB ARG 48 - HB2 HIS 51 far 0 100 0 - 7.4-10.2 HB2 LEU 62 - HB2 HIS 51 far 0 71 0 - 8.6-13.5 Violated in 17 structures by 1.85 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 6 assignments used, quality = 0.94: QB ALA 95 + HB2 HIS 51 OK 94 99 95 100 2.0-21.4 8174/1.8=99, 1718/3.0=91, 792/790=76, 787/782=63...(16) QB ALA 95 - HB2 HIS 351 far 5 99 5 - 3.5-58.2 QG ARG 48 - HB2 HIS 51 far 2 96 3 - 6.5-11.0 QG ARG 66 - HB2 HIS 51 far 0 92 0 - 9.0-14.1 QB ALA 43 - HB2 HIS 51 far 0 100 0 - 9.3-15.1 HG12 ILE 100 - HB2 HIS 51 far 0 60 0 - 9.5-24.9 Violated in 1 structures by 0.81 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.7-4.0 4.0=100 QD PHE 50 + HB3 HIS 51 OK 93 95 100 98 4.1-5.3 278/8174=66, 75/4.0=56, 81/2038=53, 2056/1.8=37...(9) QE PHE 92 - HB3 HIS 51 far 0 96 0 - 7.9-20.6 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 2.7-4.5 4.3=100 Violated in 3 structures by 0.01 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 2.5-3.9 4.0=94, 782/1.8=82, 796/2038=45, 320/4.0=40...(11) H GLU 90 - HB3 HIS 51 far 0 92 0 - 8.4-21.3 H THR 56 - HB3 HIS 51 far 0 90 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-4.0 4.0=100 QD PHE 50 + HB2 HIS 51 OK 92 95 100 97 4.5-5.4 75/782=57, 81/2041=53, 278/2051=42, 2052/1.8=37...(8) QE PHE 92 - HB2 HIS 51 far 0 96 0 - 7.5-20.0 QE PHE 92 - HB2 HIS 351 far 0 96 0 - 9.5-67.4 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 3 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.3-3.9 782=98, 784/1.8=82, 796/2041=44, 320/4.0=39...(11) H THR 56 - HB2 HIS 51 far 0 90 0 - 8.4-11.0 H GLU 90 - HB2 HIS 51 far 0 92 0 - 8.8-21.2 Violated in 1 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 2.7-4.3 4.3=100 Violated in 1 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.95: QB ALA 95 + QB TYR 52 OK 95 100 95 100 1.6-15.5 1713=100, 246/2.1=84, 8166/2.5=76, 1727/791=70...(23) QG ARG 66 - QB TYR 52 far 6 76 8 - 5.1-11.2 QB ALA 95 - QB TYR 352 far 5 100 5 - 2.2-40.2 QG ARG 48 - QB TYR 52 far 0 100 0 - 8.1-11.0 QB ALA 43 - QB TYR 52 far 0 100 0 - 9.3-14.4 Violated in 1 structures by 0.56 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QB TYR 52 OK 95 100 95 100 3.2-13.8 1749=100, 252/2.1=96, 240/229=73, 3311/1713=61...(14) QD2 LEU 96 - QB TYR 352 far 5 100 5 - 3.5-38.5 Violated in 6 structures by 0.61 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 3 out of 16 assignments used, quality = 0.98: HD2 PRO 97 + QB TYR 52 OK 84 99 85 100 2.4-18.9 3426/2.1=76, ~241=71, 1.8/3382=67, 3413/1749=60...(16) HA GLU 54 + QB TYR 52 OK 78 85 93 100 4.9-6.4 2184/2.1=68, 2183/229=64, ~243=51, ~2191=43...(16) HD3 PRO 58 + QB TYR 52 OK 51 100 53 97 4.7-7.9 2161/2.1=77, 2160/229=52, ~245=43, 2156/3957=27...(6) HD3 PRO 112 - QB TYR 52 far 10 99 10 - 5.5-15.2 HD3 PRO 98 - QB TYR 52 far 6 76 8 - 5.6-20.4 HA3 GLY 94 - QB TYR 52 far 6 73 8 - 5.9-14.0 HD2 PRO 97 - QB TYR 352 far 5 99 5 - 2.6-65.3 HD3 PRO 98 - QB TYR 352 far 2 76 3 - 6.2-66.7 HA3 GLY 94 - QB TYR 352 far 0 73 0 - 6.8-68.2 HA GLU 113 - QB TYR 52 far 0 93 0 - 7.0-12.4 HA2 GLY 110 - QB TYR 52 far 0 99 0 - 7.2-15.9 HA ARG 66 - QB TYR 52 far 0 96 0 - 7.3-12.6 HA ARG 48 - QB TYR 52 far 0 78 0 - 7.5-12.5 HA GLU 113 - QB TYR 352 far 0 93 0 - 9.4-70.4 HA VAL 104 - QB TYR 352 far 0 92 0 - 9.5-65.5 HA VAL 104 - QB TYR 52 far 0 92 0 - 9.7-15.4 Violated in 3 structures by 0.05 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 2 out of 17 assignments used, quality = 0.75: QB ALA 63 + HA GLN 64 OK 60 62 100 96 3.6-4.0 911/3.0=50, 2321/3.7=36, 934/3.6=35, 155=35...(15) QB ALA 117 + HA GLU 114 OK 38 59 95 67 2.3-5.3 1296/577=50, 1693/3874=17, ~1292=10, 155=9 QB ALA 117 - HA GLU 414 far 0 59 0 - 5.1-56.9 HB3 LEU 68 - HA GLN 64 far 0 50 0 - 5.4-11.1 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 5.5-16.9 QG ARG 108 - HA GLU 114 far 0 65 0 - 5.6-10.8 HG3 ARG 70 - HA GLU 114 far 0 65 0 - 5.9-18.8 QB ALA 63 - HA GLU 114 far 0 60 0 - 6.0-12.1 QB ALA 63 - HA TYR 52 far 0 95 0 - 6.7-9.3 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 7.4-89.6 QG ARG 108 - HA GLU 414 far 0 65 0 - 7.7-70.8 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 8.4-14.0 QB ALA 117 - HA TYR 52 far 0 93 0 - 9.0-13.0 HB3 ARG 78 - HA GLU 414 far 0 65 0 - 9.1-77.7 QB ALA 117 - HA GLN 64 far 0 61 0 - 9.5-15.7 QG ARG 108 - HA TYR 52 far 0 99 0 - 9.8-20.1 HB2 LEU 96 - HA GLU 414 far 0 65 0 - 9.8-88.9 Violated in 8 structures by 0.09 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.2-2.3 2.1=100 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 50 + QB TYR 52 OK 97 97 100 100 3.0-6.0 60/2.1=99, 262=84, 1723/1713=76, 2071/2.5=56...(13) Violated in 5 structures by 0.21 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.1-2.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.7-4.0 4.0=100 H GLU 54 + QB TYR 52 OK 90 93 98 98 3.9-5.8 718/5.3=45, 61/2.1=43, ~2184=42, 6.4=37...(15) Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.2-5.0 2.2/41=100, 229/2.5=91, 5.7=60, ~62=53...(14) QE TYR 52 - HA GLN 64 far 0 69 0 - 7.4-12.0 QE TYR 52 - HA GLU 114 far 0 67 0 - 9.7-11.7 QE TYR 52 - HA GLU 414 far 0 67 0 - 9.9-70.4 Violated in 8 structures by 0.04 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 1.9-2.9 3.7=100 QD TYR 52 - HA GLN 64 far 0 59 0 - 7.4-11.7 QD TYR 52 - HA GLU 114 far 0 58 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 4 out of 10 assignments used, quality = 1.00: QD PHE 50 + HA TYR 52 OK 96 97 100 99 3.5-5.3 278/8166=71, 2.2/2071=54, ~262=52, ~2065=42...(12) QE PHE 92 + HA TYR 52 OK 63 93 80 84 3.8-17.0 160/8166=54, 109/2068=47, 152/2.9=14, 110/978=13 QD PHE 50 + HA GLN 64 OK 50 64 78 100 4.9-6.9 275/3.0=72, 80/3.0=64, 276/3.0=53, ~264=48...(10) HD2 HIS 51 + HA TYR 52 OK 49 100 53 93 3.5-8.0 67/5.3=44, 320/6.3=33, 2089/2084=29, 152/2.9=25...(9) QE PHE 92 - HA TYR 352 far 2 93 3 - 4.5-69.3 QE PHE 92 - HA GLU 414 far 0 59 0 - 6.5-66.6 QE PHE 92 - HA GLU 114 far 0 59 0 - 6.8-8.5 QE PHE 92 - HA GLN 64 far 0 61 0 - 9.0-18.0 QE PHE 92 - HA GLN 364 far 0 61 0 - 9.0-66.5 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 50 + HA TYR 52 OK 99 100 100 99 1.9-4.6 60/41=71, 262/2.5=67, 267/8166=51, 797/2073=41...(11) QE PHE 50 + HA GLN 64 OK 56 69 83 98 3.9-6.4 264/3.0=64, ~275=35, 265/3.0=35, ~80=32...(11) Violated in 1 structures by 0.02 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 2.8-2.9 2.9=100 H GLN 71 - HA GLN 64 far 0 68 0 - 8.1-14.5 H TYR 52 - HA GLN 64 far 0 69 0 - 9.4-12.9 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 = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.2 799=94, 150/41=33, 801/2084=28, 803/6.1=15...(8) H GLU 54 - HA TYR 52 far 7 93 8 - 4.5-5.9 H GLU 53 - HA GLN 64 far 0 70 0 - 7.2-11.6 H GLU 54 - HA GLN 64 far 0 61 0 - 7.6-15.3 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 6 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.6-4.0 1624=98, 1294/3.0=79, ~1693=39, ~533=33...(13) QG2 THR 56 + HA GLU 53 OK 54 65 88 94 3.9-6.0 ~2101=33, ~2120=32, 1766/96=25, 1767/3.0=20...(15) QG2 THR 56 - HA ALA 117 far 0 62 0 - 6.9-11.3 QB ALA 116 - HA ALA 417 far 0 96 0 - 7.2-54.9 HG3 GLN 91 - HA GLU 53 far 0 76 0 - 8.3-22.2 QB ALA 116 - HA GLU 53 far 0 98 0 - 8.9-11.4 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 3 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 QB ARG 48 - QG GLU 53 far 0 97 0 - 8.4-12.8 HG3 PRO 112 - QG GLU 53 far 0 63 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 55 + QG GLU 53 OK 97 99 98 100 1.7-4.4 1710=98, 1709/2.5=63, 1707/814=41, 247/2088=28...(17) Violated in 13 structures by 0.19 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.96: QG2 THR 56 + QG GLU 53 OK 96 99 98 100 1.7-4.4 2081/2.5=60, 1766=55, 2082/2.5=54, 818/814=46...(21) HB3 LEU 62 - QG GLU 53 far 0 76 0 - 6.4-11.2 HG3 GLN 91 - QG GLU 53 far 0 96 0 - 7.2-19.0 Violated in 5 structures by 0.10 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 7 assignments used, quality = 0.00: HB3 LEU 96 + QG GLU 53 far 0 100 0 - 7.2-16.0 QG2 ILE 100 + QG GLU 53 far 0 87 0 - 7.7-17.5 QG2 ILE 100 + QG GLU 353 far 0 87 0 - 8.0-37.1 QG1 VAL 88 + QG GLU 53 far 0 97 0 - 8.6-18.0 QD2 LEU 86 + QG GLU 53 far 0 63 0 - 9.6-16.7 HB3 LEU 96 + QG GLU 353 far 0 100 0 - 9.7-71.0 QD1 LEU 93 + QG GLU 53 far 0 89 0 - 9.9-13.9 Violated in 20 structures by 3.06 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 8 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 MET 83 - HG2 ARG 78 far 8 76 10 - 3.9-12.1 HB2 GLU 60 - HB3 GLU 53 far 3 57 5 - 3.4-11.1 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 5.0-11.3 QG GLU 90 - HB3 GLU 53 far 0 90 0 - 6.5-17.8 HG3 MET 83 - HG2 ARG 378 far 0 76 0 - 8.6-85.8 QB GLN 71 - HG2 ARG 78 far 0 66 0 - 8.9-17.9 QG GLU 90 - HG2 ARG 378 far 0 65 0 - 9.4-67.1 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.84: QG2 THR 56 + HB3 GLU 53 OK 84 93 90 100 1.9-6.1 2078/2.5=70, 2082/1.8=69, 2.1/2101=60, 818/816=42...(17) ?HB3 LEU 73 - HG2 ARG 78 far 6 63 10 - 4.0-13.6 HB3 LEU 62 - HB3 GLU 53 far 0 89 0 - 6.8-14.0 HG3 GLN 91 - HB3 GLU 53 far 0 87 0 - 9.0-23.3 HB3 LEU 62 - HG2 ARG 378 far 0 63 0 - 9.6-79.3 Violated in 7 structures by 0.33 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.91: QG2 THR 56 + HB2 GLU 53 OK 91 93 98 100 1.8-5.5 2081/1.8=78, 2078/2.5=72, ~2101=46, 818/2096=43...(20) ?HB3 LEU 73 - QB ARG 70 poor 8 71 38 30 4.1-9.1 1905/2.5=11, 998/2098=9, 2679/1010=5, 3169/2573=4...(6) HB3 LEU 62 - QB ARG 70 far 0 72 0 - 5.8-12.9 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 6.6-20.5 HB3 LEU 62 - HB2 GLU 53 far 0 89 0 - 7.9-13.9 HG3 GLN 91 - QB ARG 370 far 0 70 0 - 9.7-66.5 HG3 GLN 91 - HB2 GLU 353 far 0 87 0 - 9.9-86.4 Violated in 6 structures by 0.11 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 10 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - QB ARG 70 poor 11 43 25 - 4.1-9.1 QB ALA 63 - QB ARG 70 far 0 86 0 - 5.9-10.7 QG ARG 108 - QB ARG 70 far 0 72 0 - 5.9-18.7 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 7.3-14.1 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 7.5-11.7 HB3 ARG 78 - QB ARG 370 far 0 72 0 - 9.0-68.3 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 9.0-18.2 QB ALA 117 - QB ARG 70 far 0 60 0 - 9.3-16.6 HB3 LEU 122 - HB2 GLU 53 far 0 73 0 - 9.4-20.5 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 = 0.94: HA TYR 52 + QG GLU 53 OK 94 100 95 99 3.3-5.1 2073/801=62, 41/2088=55, 5.3/96=41, 2068/2087=33...(15) HD2 PRO 58 - QG GLU 53 far 2 98 3 - 5.0-9.4 HA GLN 64 - QG GLU 53 far 0 83 0 - 6.1-10.6 HA ALA 63 - QG GLU 53 far 0 100 0 - 8.1-12.1 Violated in 9 structures by 0.20 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 4.3-6.1 2113/1710=70, 5.4/96=63, 2183/2087=60, 2186/814=59...(22) HD2 PRO 97 - QG GLU 53 far 5 99 5 - 6.2-19.8 HD3 PRO 58 - QG GLU 53 far 5 97 5 - 4.8-10.0 HD3 PRO 98 - QG GLU 53 far 2 98 3 - 6.7-19.9 HD2 PRO 97 - QG GLU 353 far 0 99 0 - 7.6-67.7 QA GLY 128 - QG GLU 53 far 0 96 0 - 7.7-26.3 HA ARG 48 - QG GLU 53 far 0 99 0 - 10.0-13.6 Violated in 17 structures by 0.52 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.87: HB2 HIS 51 + QG GLU 53 OK 87 100 88 100 3.9-7.4 1.8/2043=90, 2048=83, 2050/2.5=72, 5.3/258=49...(14) Violated in 13 structures by 0.55 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QG GLU 53 OK 99 99 100 100 3.8-6.1 2.2/2088=88, 235/1710=75, 236/2078=71, 2068/2084=61...(16) Violated in 11 structures by 0.29 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 52 + QG GLU 53 OK 99 99 100 100 2.9-4.9 41/2084=70, 2.2/2087=60, 247/2077=57, 150/801=55...(21) Violated in 9 structures by 0.08 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.77: HD2 HIS 51 + QG GLU 53 OK 53 100 55 97 1.9-8.0 67/96=60, 4.2/258=45, 4.0/2043=45, 4.0/2086=40...(10) QD PHE 50 + QG GLU 53 OK 51 93 60 91 3.8-6.1 2.2/2090=48, 277/1607=26, 276=25, 6.4/2043=25...(9) QE PHE 92 - QG GLU 53 far 0 97 0 - 6.7-16.4 QE PHE 92 - QG GLU 353 far 0 97 0 - 7.5-52.7 Violated in 8 structures by 0.39 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.72: QE PHE 50 + QG GLU 53 OK 72 76 98 98 1.9-5.2 797/801=47, 2.2/2089=46, 265=36, 262/6.5=33...(10) QD PHE 47 - QG GLU 53 far 0 73 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 2 out of 4 assignments used, quality = 0.98: H THR 56 + QG GLU 53 OK 92 95 98 100 1.8-5.0 814=91, 3.6/1710=61, 2096/2.5=52, 4.0/2078=50...(13) H HIS 51 + QG GLU 53 OK 73 100 78 95 3.8-6.1 784/2043=44, 782/2086=40, 6.3/2084=25, 320/2089=22...(11) H ALA 63 - QG GLU 53 far 0 100 0 - 6.1-9.9 H GLU 90 - QG GLU 53 far 0 87 0 - 7.4-17.4 Violated in 6 structures by 0.04 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.70: HE1 HIS 51 + QG GLU 53 OK 70 100 70 100 2.4-10.2 258=90, 259/2.5=84, 260/2.5=79, 64/3.3=71...(8) H GLN 64 - QG GLU 53 far 2 68 3 - 5.4-9.2 Violated in 8 structures by 1.16 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QG GLU 53 OK 99 100 100 99 1.7-3.3 801=62, 3.0/96=57, 803/2.5=51, 802/2.5=48...(17) H GLU 54 + QG GLU 53 OK 94 97 100 97 3.1-4.6 718/96=48, 4.8=36, 4.6/801=28, 3.0/2085=27...(16) Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 2 out of 4 assignments used, quality = 0.88: H THR 56 + HB3 GLU 53 OK 83 85 98 100 2.4-6.2 816=85, 2096/1.8=73, 814/2.5=71, 4.0/2081=65...(13) H HIS 51 + HB3 GLU 53 OK 33 97 40 84 4.8-7.6 782/2050=52, 2091/2.5=37, 7.4/803=27, 7.4/260=26 H ALA 63 - HB3 GLU 53 far 0 99 0 - 6.5-12.0 H GLU 90 - HB3 GLU 53 far 0 96 0 - 9.9-21.2 Violated in 4 structures by 0.13 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + HB3 GLU 53 OK 99 99 100 99 2.1-3.6 803=80, 802/1.8=61, 801/2.5=53, ~96=27...(13) H GLU 54 + HB3 GLU 53 OK 86 89 100 97 3.5-4.6 718/3.0=52, 4.6=47, 2097/1.8=35, 4.6/803=33...(14) 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 6 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 2.0-5.0 814/2.5=82, 816/1.8=79, 1707/1709=77, 815=70...(14) H HIS 51 - HB2 GLU 53 far 5 100 5 - 5.7-8.8 H GLU 90 - QB ARG 70 far 0 58 0 - 6.8-16.0 H ALA 63 - QB ARG 70 far 0 86 0 - 7.2-13.1 H ALA 63 - HB2 GLU 53 far 0 100 0 - 7.7-12.1 H GLU 90 - QB ARG 370 far 0 58 0 - 9.8-65.2 Violated in 2 structures by 0.01 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: H GLU 53 + HB2 GLU 53 OK 97 99 100 98 2.5-3.6 4.0=67, 803/1.8=63, 801/2.5=51, ~96=25...(11) H GLU 54 + HB2 GLU 53 OK 86 89 100 97 2.0-4.3 718/3.0=49, 4.6=44, 2095/1.8=33, 4.6/802=30...(15) H ARG 44 - QB ARG 70 far 0 46 0 - 6.0-10.5 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 2 out of 2 assignments used, quality = 0.77: H GLN 71 + QB ARG 70 OK 53 53 100 99 1.9-3.4 4.0=83, 285/2.5=40, 4.6/989=34, 273/3.2=30...(17) H ARG 74 + QB ARG 70 OK 52 74 73 98 3.6-9.7 2610/2.5=57, 997/2.5=46, 3659/2.5=36, 2605/3.2=35...(17) Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.7-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 87 89 100 98 2.1-2.4 718=87, 4.8/96=30, 2097/3.0=23, 2095/3.0=23...(13) H GLU 53 - HA ALA 117 far 0 97 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.75: HB3 GLU 53 + HB THR 56 OK 75 97 78 100 3.0-9.0 2081/2.1=80, ~2082=54, ~2582=53, ~2078=53...(18) HG2 ARG 123 - HB THR 56 far 0 83 0 - 9.4-19.5 Violated in 12 structures by 0.92 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 2 out of 4 assignments used, quality = 0.82: HB3 GLU 60 + HB THR 56 OK 64 98 65 100 3.2-6.5 2233/2.1=74, 3.0/2104=57, 3.0/2105=55, ~2465=51...(19) HB2 GLU 53 + HB THR 56 OK 51 78 65 100 2.2-7.8 1.8/2101=62, 2582/2.1=54, ~2081=48, ~2078=41...(16) QB GLU 54 - HB THR 56 far 2 78 3 - 3.1-7.7 QB ARG 123 - HB THR 56 far 0 78 0 - 8.1-17.1 Violated in 2 structures by 0.07 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.89: HB2 GLU 60 + HB THR 56 OK 68 78 88 100 3.2-5.6 2236/2.1=58, 3.0/2104=56, 3.0/2105=53, ~2233=50...(20) QG GLU 53 + HB THR 56 OK 65 100 65 100 1.8-6.5 2078/2.1=72, 2.5/2101=54, 1710/8150=45, 814/4.1=44...(20) HB3 GLN 64 - HB THR 56 far 0 99 0 - 6.1-10.9 QG GLU 90 - HB THR 56 far 0 99 0 - 7.3-20.9 Violated in 7 structures by 0.05 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.72: HG2 GLU 60 + HB THR 56 OK 72 100 73 100 3.3-5.9 2231/2.1=79, ~1765=57, ~2229=56, ~2233=40...(16) HB2 PRO 58 - HB THR 56 far 0 92 0 - 8.0-10.4 Violated in 19 structures by 1.08 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.94: HG3 GLU 60 + HB THR 56 OK 94 95 100 100 3.3-4.9 1765/2.1=83, ~2231=58, 923/184=50, ~2233=42...(17) HB2 PRO 58 - HB THR 56 far 0 68 0 - 8.0-10.4 Violated in 2 structures by 0.04 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 4.0-4.1 4.5=84, 1707/3.0=76, 8150/3.0=68, 826/3.6=61...(15) QB ALA 102 - HA THR 56 far 0 97 0 - 9.3-19.1 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 4 assignments used, quality = 0.86: HB2 GLU 60 + HA THR 56 OK 76 78 98 100 3.6-5.2 2236/3.2=57, 3.0/2108=56, ~2233=49, 2103/110=42...(15) QG GLU 53 + HA THR 56 OK 40 100 40 100 4.0-7.3 2078/3.2=71, 814/3.0=70, 1710/2106=62, 2103/110=40...(22) HB3 GLN 64 - HA THR 56 far 0 99 0 - 7.8-12.7 QG GLU 90 - HA THR 56 far 0 99 0 - 8.5-21.0 Violated in 8 structures by 0.12 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 60 + HA THR 56 OK 100 100 100 100 3.6-6.1 2229/3.2=83, 2105/110=63, 824/3.6=62, ~2231=59...(17) QG GLU 99 - HA THR 56 far 0 97 0 - 8.6-16.8 Violated in 12 structures by 0.31 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 3 out of 5 assignments used, quality = 0.98: HB3 GLU 60 + HA THR 56 OK 95 95 100 100 2.5-6.2 2233/3.2=79, 3.0/2108=67, 1.8/2107=59, ~2465=59...(18) HB2 GLU 53 + HA THR 56 OK 59 87 68 100 4.2-7.6 2582/3.2=67, 2096/3.0=62, ~2081=56, ~2101=54...(20) QB GLU 54 + HA THR 56 OK 31 68 45 100 4.6-7.0 2.5/2111=76, 5.2/2106=53, ~2186=44, ~813=37...(13) QB ARG 123 - HA THR 56 far 2 87 3 - 6.4-16.4 HB3 PRO 126 - HA THR 56 far 0 97 0 - 7.8-26.4 Violated in 0 structures by 0.00 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 2 assignments used, quality = 0.00: HG2 ARG 123 + HA THR 56 far 0 89 0 - 7.1-18.8 HB ILE 100 + HA THR 56 far 0 73 0 - 9.5-17.1 Violated in 20 structures by 6.73 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 1 out of 5 assignments used, quality = 0.89: HA GLU 54 + HA THR 56 OK 89 97 93 99 5.6-6.4 2186/3.0=63, 2185/3.6=57, 2113/2106=52, 2117/5.4=40...(13) HD3 PRO 58 - HA THR 56 far 5 68 8 - 3.1-7.4 QA GLY 128 - HA THR 56 far 2 100 3 - 2.7-26.7 HD2 PRO 97 - HA THR 56 far 0 76 0 - 7.4-16.2 HD2 PRO 126 - HA THR 56 far 0 85 0 - 8.2-24.0 Violated in 20 structures by 1.11 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.40: QB ALA 61 + QB ALA 55 OK 40 100 40 100 3.9-7.3 1601=97, 233/235=44, 244/247=39, 8142/1709=30...(10) HG LEU 96 - QB ALA 55 far 0 83 0 - 5.8-15.2 HG LEU 96 - QB ALA 355 far 0 83 0 - 9.9-59.4 Violated in 20 structures by 1.74 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.63 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.2-5.0 5.0=78, 2117/2.1=72, 2183/235=61, 2186/3.6=53...(21) HD3 PRO 58 - QB ALA 55 far 5 90 5 - 4.9-8.3 HD3 PRO 98 - QB ALA 55 far 2 100 3 - 5.2-17.0 QA GLY 128 - QB ALA 55 far 2 99 3 - 4.4-23.5 HD2 PRO 97 - QB ALA 55 far 2 95 3 - 3.2-17.5 HD2 PRO 126 - QB ALA 55 far 0 98 0 - 7.2-21.6 HD2 PRO 97 - QB ALA 355 far 0 95 0 - 8.6-61.0 Violated in 20 structures by 0.29 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.84: QG2 THR 56 + HA ALA 55 OK 84 85 100 100 4.3-5.6 818/3.6=59, 812/2.9=59, ~8150=51, 4.1/2124=43...(14) Violated in 20 structures by 0.89 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: QB GLU 54 + HA ALA 55 OK 100 100 100 100 3.9-4.4 808/2.9=79, 2.5/2117=66, 5.3=65, ~809=50...(11) HB3 PRO 97 - HA ALA 55 far 2 83 3 - 4.7-20.8 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 6.7-10.4 HB3 PRO 97 - HA ALA 355 far 0 83 0 - 9.2-92.9 Violated in 0 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 61 + HA ALA 55 poor 17 60 28 - 4.0-9.2 HB3 GLU 125 + HA ALA 55 far 0 95 0 - 7.5-20.8 HB3 GLN 101 + HA ALA 55 far 0 63 0 - 9.8-18.0 Violated in 20 structures by 1.81 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 54 + HA ALA 55 OK 100 100 100 100 4.6-5.0 2113/2.1=77, 2.5/2115=74, 5.4=69, 2186/3.6=56...(14) HD3 PRO 58 - HA ALA 55 far 5 90 5 - 4.9-9.0 QA GLY 128 - HA ALA 55 far 2 99 3 - 4.2-26.4 HD2 PRO 97 - HA ALA 55 far 2 95 3 - 3.5-20.3 HD2 PRO 126 - HA ALA 55 far 0 98 0 - 6.3-23.7 HD3 PRO 98 - HA ALA 55 far 0 100 0 - 7.7-19.3 HD2 PRO 97 - HA ALA 355 far 0 95 0 - 9.7-92.4 Violated in 17 structures by 0.11 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.73: H GLY 57 + HB THR 56 OK 62 63 100 100 3.9-4.5 4.4=81, 3.6/110=78, 827/2.1=47, 4.6/2119=44...(15) HE21 GLN 64 + HB THR 56 OK 27 99 28 100 3.5-8.8 1.7/184=68, 919/2.1=61, 914/2105=48, ~1770=46...(10) HE21 GLN 59 - HB THR 56 far 2 68 3 - 5.3-11.2 Violated in 14 structures by 0.12 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.5-3.5 3.0/110=82, 4.1=80, 1773/2.1=65, 3.6/8150=39...(14) H ALA 63 - HB THR 56 far 0 99 0 - 7.6-10.0 H HIS 51 - HB THR 56 far 0 98 0 - 8.2-12.7 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 2 assignments used, quality = 0.45: H GLU 53 + HB THR 56 OK 45 83 58 94 3.8-7.7 4.0/2101=58, 4.4/2103=29, 4.0/2102=29, ~3897=19...(12) H GLN 59 - HB THR 56 far 2 78 3 - 5.2-9.1 Violated in 19 structures by 1.25 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.0-3.5 3.6=100 HE21 GLN 59 - HA THR 56 far 4 85 5 - 2.8-11.2 HE21 GLN 64 - HA THR 56 far 2 92 3 - 5.0-10.0 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 63 - HA THR 56 far 0 99 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.80: H GLY 57 + HA ALA 55 OK 80 81 100 99 2.9-5.0 8151/2.1=80, 4.1/2114=61, 6.8=35, 825/6.2=28...(11) HE21 GLN 59 - HA ALA 55 far 2 76 3 - 5.4-14.7 HE21 GLN 101 - HA ALA 55 far 0 68 0 - 8.4-17.7 H ALA 95 - HA ALA 55 far 0 85 0 - 9.0-18.4 Violated in 2 structures by 0.02 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 3.0-3.6 3.6=100 H ALA 63 - HA ALA 55 far 0 92 0 - 9.2-13.6 H HIS 51 - HA ALA 55 far 0 96 0 - 9.4-12.8 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 2 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.4-2.9 2.9=100 H ASP 120 - HA ALA 55 far 0 90 0 - 9.2-13.5 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 4 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.3-3.0 2.9=100 HE21 GLN 59 + HA3 GLY 57 OK 49 100 53 93 1.7-10.0 843/3.7=47, 846/3.7=39, ~399=36, 2128/1.8=32...(8) H LEU 122 - HA3 GLY 57 far 0 60 0 - 8.3-12.3 H ALA 95 - HA3 GLY 57 far 0 100 0 - 8.5-13.2 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 5 assignments used, quality = 1.00: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.3-3.0 2.9=100 HE21 GLN 59 + HA2 GLY 57 OK 71 100 78 92 1.8-8.8 843/3.7=44, 846/3.7=37, ~399=34, 845=24...(10) HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 7.0-10.6 H ALA 95 - HA2 GLY 57 far 0 98 0 - 7.7-13.8 H LEU 122 - HA2 GLY 57 far 0 78 0 - 8.5-13.2 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 1 out of 4 assignments used, quality = 0.59: H GLN 59 + HA2 GLY 57 OK 59 60 100 98 3.0-4.9 170/1.8=55, 5.6/2147=49, 6.6=46, 834/3.7=45...(12) H GLU 54 - HA2 GLY 57 poor 19 73 30 86 4.5-7.4 ~2185=42, 2130/1.8=36, 159/2.9=31, ~821=26...(6) H GLU 53 - HA2 GLY 57 poor 13 95 23 60 1.6-7.9 2120/6.2=39, 159/2.9=27, 1775/5.7=10 H GLY 127 - HA2 GLY 57 far 0 60 0 - 8.5-23.9 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 2 out of 4 assignments used, quality = 0.74: H GLN 59 + HA3 GLY 57 OK 58 60 100 96 3.5-5.0 170=55, 2129/1.8=44, 832/3.7=42, 834/3.7=39...(9) H GLU 54 + HA3 GLY 57 OK 38 73 70 75 5.1-7.3 ~2185=34, 159/2.9=26, ~821=21, ~822=16...(6) H GLU 53 - HA3 GLY 57 far 17 95 18 - 1.7-7.5 H GLY 127 - HA3 GLY 57 far 0 60 0 - 8.0-23.3 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 3 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 58 OK 99 99 100 100 2.0-5.1 2140/1.8=77, 2156/3.0=59, 2.1/2133=59, 238/230=55...(26) HG LEU 65 - HB2 PRO 58 far 0 100 0 - 7.6-10.8 QD2 LEU 87 - HB2 PRO 58 far 0 71 0 - 9.7-15.3 Violated in 6 structures by 0.08 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.6-4.4 2138/1.8=87, 2.1/2136=69, 1625/2.3=60, 1621/2.3=58...(28) QB ALA 116 - HB2 PRO 358 far 0 100 0 - 8.9-58.4 Violated in 4 structures by 0.02 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + HB2 PRO 58 OK 100 100 100 100 1.8-3.9 2.1/2131=86, 2139/1.8=80, 174/168=75, 163/156=65...(25) QG2 VAL 88 - HB2 PRO 58 far 4 85 5 - 5.5-12.7 QG2 VAL 88 - HB2 PRO 358 far 2 85 3 - 5.8-50.5 QG1 VAL 119 - HB2 PRO 358 far 0 100 0 - 9.9-56.5 Violated in 0 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 2 out of 14 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 97 + HB2 PRO 58 OK 26 100 35 73 4.1-14.5 3423/230=41, 1758/2131=21, 2141/1.8=14, 979/2.3=10...(8) HA GLU 54 - HB2 PRO 58 far 16 92 18 - 5.1-8.3 HA GLU 113 - HB2 PRO 58 far 11 87 13 - 4.6-10.1 HD2 PRO 97 - HB2 PRO 358 far 2 100 3 - 5.4-88.2 HA GLU 113 - HB2 PRO 358 far 2 87 3 - 3.7-89.4 HA VAL 104 - HB2 PRO 358 far 2 85 3 - 5.0-88.1 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 6.1-13.9 HA2 GLY 110 - HB2 PRO 58 far 0 100 0 - 7.8-14.3 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 8.0-10.9 HD3 PRO 112 - HB2 PRO 358 far 0 97 0 - 8.4-85.1 HA ARG 66 - HB2 PRO 58 far 0 90 0 - 8.7-13.2 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 9.3-13.2 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 9.6-17.0 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 3.0-4.0 3.0=100 HA TYR 52 - HB2 PRO 58 far 15 100 15 - 5.2-8.5 HA ALA 63 - HB2 PRO 58 far 3 100 3 - 5.7-10.8 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 6.3-9.7 HA GLU 114 - HB2 PRO 358 far 0 93 0 - 8.3-89.6 HA GLU 85 - HB2 PRO 58 far 0 63 0 - 9.3-15.0 HA GLN 64 - HB2 PRO 58 far 0 85 0 - 9.6-12.4 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 9 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.4-3.7 2.1/2132=76, ~2138=60, 117/168=45, ~1625=43...(26) HA ALA 115 - HB2 PRO 58 far 12 96 13 - 3.6-7.8 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 6.2-12.8 HA LEU 89 - HB2 PRO 358 far 0 97 0 - 6.3-85.1 HA ALA 115 - HB2 PRO 358 far 0 96 0 - 7.3-88.1 QA GLY 106 - HB2 PRO 358 far 0 65 0 - 8.5-69.4 HD2 PRO 98 - HB2 PRO 58 far 0 65 0 - 9.8-16.2 HA ALA 116 - HB2 PRO 358 far 0 100 0 - 9.9-89.4 HA LEU 65 - HB2 PRO 58 far 0 99 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 4 assignments used, quality = 0.00: HD2 PRO 112 + HB2 PRO 58 far 0 65 0 - 6.2-14.0 HD2 PRO 112 + HB2 PRO 358 far 0 65 0 - 8.1-86.1 HA ARG 103 + HB2 PRO 358 far 0 78 0 - 8.8-89.5 HA ALA 102 + HB2 PRO 358 far 0 63 0 - 9.9-91.0 Violated in 20 structures by 4.66 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 116 + HB3 PRO 58 OK 99 99 100 100 1.9-3.8 2132/1.8=59, 1620=56, 1621/2.3=48, 1625/2.3=45...(27) QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.0-7.4 QB ALA 116 - HB3 PRO 358 far 0 99 0 - 8.5-58.2 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 8.9-14.9 Violated in 2 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 1.9-4.3 2.1/2140=81, 2133/1.8=67, 174/170=62, ~2131=56...(23) QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 6.0-14.0 QG2 VAL 88 - HB3 PRO 358 far 0 98 0 - 6.6-50.3 Violated in 1 structures by 0.00 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 119 + HB3 PRO 58 OK 99 99 100 100 1.8-4.3 2131/1.8=74, 2.1/2139=64, 2156/3.0=58, 2145/3.0=51...(25) HG LEU 65 - HB3 PRO 58 far 0 100 0 - 7.4-10.5 QD2 LEU 87 - HB3 PRO 358 far 0 71 0 - 9.2-48.7 Violated in 2 structures by 0.02 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 2 out of 15 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 97 + HB3 PRO 58 OK 23 100 30 78 3.7-15.6 3423/2173=30, 3426/245=26, 3413/8178=19, 1758/2140=18...(9) HA GLU 54 - HB3 PRO 58 poor 19 92 28 74 5.0-8.4 2184/245=31, 2183/2173=29, 979/2.3=21, 2185/7.1=17...(7) HA GLU 113 - HB3 PRO 58 far 4 87 5 - 5.2-10.4 HA GLU 113 - HB3 PRO 358 far 4 87 5 - 5.3-89.2 HD3 PRO 112 - HB3 PRO 58 far 2 97 3 - 5.7-14.7 HA VAL 104 - HB3 PRO 358 far 2 85 3 - 5.3-87.2 HD2 PRO 97 - HB3 PRO 358 far 0 100 0 - 6.9-88.2 HA2 GLY 110 - HB3 PRO 58 far 0 100 0 - 7.7-14.6 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 8.1-11.2 HA ARG 66 - HB3 PRO 58 far 0 90 0 - 8.6-13.2 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 9.3-17.8 HD3 PRO 112 - HB3 PRO 358 far 0 97 0 - 9.6-84.9 QA GLY 128 - HB3 PRO 58 far 0 78 0 - 9.7-22.6 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 1 out of 6 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HA TYR 52 - HB3 PRO 58 far 10 100 10 - 5.3-8.2 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 6.4-10.9 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 6.9-9.8 HA GLU 114 - HB3 PRO 358 far 0 98 0 - 7.3-88.9 HA GLU 85 - HB3 PRO 58 far 0 76 0 - 8.7-15.6 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 12 assignments used, quality = 1.00: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-4.0 3.0=100 QB GLN 59 + HD2 PRO 58 OK 54 63 88 98 3.9-6.1 3.2/832=63, 3.9/846=38, ~834=38, ~836=36...(11) HG3 PRO 97 - HD2 PRO 58 far 7 87 8 - 4.7-12.8 HB2 GLU 125 - HD2 PRO 58 far 0 76 0 - 6.3-17.1 QB GLN 105 - HD2 PRO 58 far 0 95 0 - 6.6-15.6 HB2 PRO 112 - HD2 PRO 58 far 0 90 0 - 6.6-14.8 QG PRO 126 - HD2 PRO 58 far 0 93 0 - 7.5-18.3 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 7.6-14.8 HG3 PRO 97 - HD2 PRO 358 far 0 87 0 - 7.7-89.3 HB2 PRO 112 - HD2 PRO 358 far 0 90 0 - 8.6-83.0 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 9.0-14.1 HG2 PRO 109 - HD2 PRO 58 far 0 73 0 - 9.6-16.4 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 4 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 QG GLN 105 - HD2 PRO 58 far 2 100 3 - 4.6-15.1 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 6.4-10.0 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 7.7-13.5 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 119 + HD2 PRO 58 OK 96 99 98 100 2.0-5.1 2156/1.8=86, 2140/3.0=73, 2131/3.0=72, 1760=60...(17) HG LEU 65 - HD2 PRO 58 far 0 100 0 - 9.6-13.3 Violated in 3 structures by 0.06 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 13 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD2 PRO 58 poor 13 92 30 47 3.8-5.8 2185/4.8=17, 2183/2180=15, 979/3.6=9, 2186/8.2=6...(8) HD2 PRO 97 - HD2 PRO 58 far 7 100 8 - 4.3-13.2 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 6.5-87.1 QA GLY 128 - HD2 PRO 58 far 0 78 0 - 6.9-21.4 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 7.2-12.0 HA VAL 104 - HD2 PRO 358 far 0 85 0 - 7.5-90.6 HD2 PRO 97 - HD2 PRO 358 far 0 100 0 - 7.7-90.1 HD2 PRO 126 - HD2 PRO 58 far 0 99 0 - 8.6-19.1 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 9.1-13.2 HD3 PRO 98 - HD2 PRO 58 far 0 85 0 - 9.4-14.9 HA3 GLY 94 - HD2 PRO 58 far 0 63 0 - 9.4-15.1 HD3 PRO 112 - HD2 PRO 58 far 0 97 0 - 9.6-16.9 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.89: HA2 GLY 57 + HD2 PRO 58 OK 89 90 100 98 2.1-3.5 3.7=96, 831/832=17, ~821=15, 845/846=11...(6) HA ALA 117 - HD2 PRO 58 far 9 89 10 - 3.5-7.4 HA THR 56 - HD2 PRO 58 far 2 60 3 - 2.0-7.5 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 6.2-9.2 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 6.3-9.0 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.1-3.4 3.7=100 HA PRO 126 - HD2 PRO 58 far 0 99 0 - 9.2-19.7 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 3.6-4.1 3.6=100 HA GLU 125 - HD2 PRO 58 far 0 87 0 - 8.8-17.6 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 5.0-8.7 HA ALA 63 - HD3 PRO 58 far 0 100 0 - 9.1-12.2 HA GLU 114 - HD3 PRO 58 far 0 98 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.3-3.5 3.7=100 HA PRO 126 - HD3 PRO 58 far 0 99 0 - 9.7-19.7 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 125 - HD3 PRO 58 far 0 87 0 - 8.6-18.6 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 3.56 A): 2 out of 12 assignments used, quality = 0.97: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.0-4.0 3.0=100 QB GLN 59 + HD3 PRO 58 OK 27 76 38 96 3.8-6.1 3.2/834=44, 3.9/866=29, ~832=28, 4.0/859=27...(14) HG3 PRO 97 - HD3 PRO 58 far 9 95 10 - 4.7-14.1 HG3 PRO 97 - HD3 PRO 358 far 0 95 0 - 5.9-88.9 HB2 GLU 125 - HD3 PRO 58 far 0 63 0 - 6.0-18.0 QB GLN 105 - HD3 PRO 58 far 0 99 0 - 6.3-15.4 HB2 PRO 112 - HD3 PRO 58 far 0 97 0 - 7.5-15.3 QG PRO 126 - HD3 PRO 58 far 0 85 0 - 7.5-17.9 HB2 GLN 101 - HD3 PRO 58 far 0 57 0 - 8.6-13.3 HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 8.7-83.3 QB GLU 114 - HD3 PRO 58 far 0 65 0 - 8.8-11.6 QB GLU 114 - HD3 PRO 358 far 0 65 0 - 9.5-69.1 Violated in 7 structures by 0.08 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 2 out of 6 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HD3 PRO 58 OK 58 99 60 98 2.6-6.4 2.1/2156=50, ~2145=30, 995/1.8=26, 126/3.0=25...(17) QG GLU 54 - HD3 PRO 58 far 8 100 8 - 4.7-8.3 HG2 PRO 97 - HD3 PRO 358 far 0 83 0 - 5.3-89.7 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 5.8-15.6 HG3 GLU 114 - HD3 PRO 58 far 0 99 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 QG GLN 105 - HD3 PRO 58 far 2 100 3 - 4.4-16.2 HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 6.5-10.1 HG2 GLN 101 - HD3 PRO 58 far 0 73 0 - 9.0-13.5 HG2 GLU 114 - HD3 PRO 58 far 0 99 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 119 + HD3 PRO 58 OK 96 99 98 100 1.7-5.0 2145/1.8=67, 2140/3.0=63, 2131/3.0=62, 1758=42...(22) HG LEU 65 - HD3 PRO 58 far 0 100 0 - 9.9-13.0 Violated in 2 structures by 0.08 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 16 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-3.0 2.3=100 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 4.9-13.6 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 5.1-87.5 HA LYS 80 - HG2 PRO 40 far 0 66 0 - 5.1-17.4 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 5.3-7.7 HA ARG 48 - HG2 PRO 40 far 0 85 0 - 5.5-15.4 HA VAL 104 - HG2 PRO 358 far 0 85 0 - 6.0-89.1 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 6.2-10.2 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 7.4-11.4 HD3 PRO 112 - HG2 PRO 58 far 0 97 0 - 7.6-14.8 HD2 PRO 97 - HG2 PRO 358 far 0 100 0 - 8.0-89.8 HA GLU 81 - HG2 PRO 40 far 0 87 0 - 8.2-18.5 QA GLY 128 - HG2 PRO 58 far 0 78 0 - 8.9-21.4 HA ARG 66 - HG2 PRO 40 far 0 89 0 - 9.4-16.3 HA2 GLY 110 - HG2 PRO 58 far 0 100 0 - 9.4-14.4 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 6 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 68 - HG2 PRO 40 far 1 58 3 - 4.8-14.6 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 6.8-9.5 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 7.2-9.1 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 7.2-11.6 HA GLU 114 - HG2 PRO 358 far 0 98 0 - 8.2-91.0 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 GLU 125 - HG2 PRO 58 far 0 95 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 1.7-4.2 230/3.0=85, 2.2/2161=84, 46/3.6=84, 2180/1.8=75...(16) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.88: QD TYR 52 + HD3 PRO 58 OK 88 90 98 100 2.9-6.1 2.2/2160=65, 42/3.6=65, 245/3.0=60, 250/2156=58...(19) Violated in 11 structures by 0.49 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.77: HE22 GLN 59 + HD3 PRO 58 OK 77 81 95 100 2.5-6.9 866=76, ~846=63, 1.7/843=61, 164/834=60...(14) QD PHE 92 - HD3 PRO 58 poor 18 89 20 - 4.8-10.3 QD PHE 92 - HD3 PRO 358 far 2 89 3 - 5.5-64.1 H LEU 96 - HD3 PRO 58 far 0 100 0 - 7.1-12.0 H LEU 96 - HD3 PRO 358 far 0 100 0 - 9.4-85.6 Violated in 3 structures by 0.17 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 6 assignments used, quality = 1.00: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 1.9-4.9 4.8=100 HE21 GLN 59 + HD3 PRO 58 OK 91 99 93 100 1.8-8.4 1.7/866=83, 846/1.8=77, 843=65, 165/834=47...(17) H LEU 122 - HD3 PRO 58 far 2 85 3 - 6.4-10.2 H ALA 95 - HD3 PRO 58 far 0 96 0 - 8.6-13.0 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 8.9-11.9 HE21 GLN 101 - HD3 PRO 58 far 0 100 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.6-3.9 834=89, 832/1.8=87, 836/2.3=86, 170/3.7=56...(17) H ALA 116 - HD3 PRO 58 far 2 100 3 - 6.1-8.1 H GLN 101 - HD3 PRO 358 far 0 97 0 - 7.8-89.7 H GLN 101 - HD3 PRO 58 far 0 97 0 - 8.5-12.4 H GLY 127 - HD3 PRO 58 far 0 89 0 - 9.9-21.8 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 9 assignments used, quality = 0.99: HE22 GLN 59 + HG3 PRO 58 OK 92 100 93 100 1.7-6.9 866/2.3=81, ~843=65, ~846=56, 164/5.0=46...(11) HZ PHE 92 + HG3 PRO 58 OK 82 87 95 100 2.8-10.8 170/2.3=84, 168/2.3=84, ~156=61, 116/3.8=59...(9) QD PHE 92 + HG3 PRO 58 OK 61 99 63 99 5.0-7.6 ~156=61, ~2170=54, ~2175=51, 152/2.3=51...(8) HZ PHE 92 - HG3 PRO 358 far 4 87 5 - 4.0-87.3 QD PHE 92 - HG3 PRO 358 far 2 99 3 - 5.8-63.9 H LEU 96 - HG3 PRO 58 far 0 71 0 - 7.3-11.3 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 7.9-15.5 H LEU 96 - HG2 PRO 98 far 0 41 0 - 8.4-9.5 H LEU 96 - HG3 PRO 358 far 0 71 0 - 10.0-85.4 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 = 1.00: H GLN 59 + HG3 PRO 58 OK 100 100 100 100 1.8-4.6 836/1.8=95, 832/2.3=81, 834/2.3=75, 5.0=61...(13) H ALA 116 + HG3 PRO 58 OK 69 97 73 98 4.0-6.5 ~2138=41, ~2132=38, ~2136=37, ~1621=35...(15) H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.3-7.4 H GLN 101 - HG3 PRO 358 far 0 100 0 - 8.0-89.6 H GLN 101 - HG3 PRO 58 far 0 100 0 - 8.0-11.9 H ALA 116 - HG3 PRO 358 far 0 97 0 - 8.5-88.2 H GLY 127 - HG2 PRO 98 far 0 67 0 - 8.5-25.7 H LEU 89 - HG3 PRO 58 far 0 95 0 - 9.5-14.5 Violated in 1 structures by 0.01 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 3 assignments used, quality = 0.00: H GLU 53 + HG3 PRO 58 far 0 89 0 - 6.9-9.6 H GLU 54 + HG3 PRO 58 far 0 99 0 - 7.4-10.2 H GLU 54 + HG2 PRO 98 far 0 67 0 - 8.9-20.7 Violated in 20 structures by 3.05 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 2.0-4.8 46/2.3=97, 230=92, 238/2131=79, 2173/1.8=77...(21) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 3 out of 7 assignments used, quality = 1.00: HE22 GLN 59 + HB2 PRO 58 OK 90 98 93 100 3.1-6.8 866/3.0=54, 856/2132=52, ~843=41, 164/3.9=38...(18) HZ PHE 92 + HB2 PRO 58 OK 90 95 95 100 1.6-12.1 168=94, 170/1.8=86, 2.2/156=73, 116/2.3=64...(18) QD PHE 92 + HB2 PRO 58 OK 90 95 95 100 3.4-8.6 2.2/156=73, 3.8/168=61, 152/1.8=43, ~110=43...(18) HZ PHE 92 - HB2 PRO 358 far 5 95 5 - 1.7-89.3 QD PHE 92 - HB2 PRO 358 far 5 95 5 - 4.1-65.8 HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 6.9-14.4 HE22 GLN 59 - HB2 PRO 358 far 0 98 0 - 10.0-88.9 Violated in 1 structures by 0.03 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.92: QE PHE 92 + HB2 PRO 58 OK 92 97 95 100 1.7-9.5 156=96, 2.2/168=96, 110/2.3=79, 2175/1.8=75...(26) QE PHE 92 - HB2 PRO 358 far 5 97 5 - 3.2-67.7 HD2 HIS 51 - HB2 PRO 58 far 0 76 0 - 8.1-14.4 Violated in 1 structures by 0.23 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB2 PRO 58 OK 100 100 100 100 3.9-6.0 1312/2133=78, 3979/2131=78, 1660/2132=74, 582/156=60...(11) Violated in 14 structures by 0.16 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 7 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.6-4.1 3.9=100 H ALA 116 + HB2 PRO 58 OK 93 93 100 100 2.6-6.0 2.9/2132=79, 3.0/2136=76, ~2138=62, 964/156=49...(20) H GLN 101 - HB2 PRO 358 far 0 100 0 - 7.0-89.6 H GLN 101 - HB2 PRO 58 far 0 100 0 - 7.6-13.1 H LEU 89 - HB2 PRO 58 far 0 90 0 - 7.7-12.6 H LEU 89 - HB2 PRO 358 far 0 90 0 - 7.9-82.9 H ALA 116 - HB2 PRO 358 far 0 93 0 - 8.9-90.5 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.2-4.8 230/1.8=92, 46/2.3=92, 238/2140=78, 2179/2.3=77...(20) Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 3 out of 8 assignments used, quality = 1.00: QD PHE 92 + HB3 PRO 58 OK 94 99 95 100 2.9-9.9 152=55, 3.8/170=55, 2.2/2175=52, ~156=50...(22) HE22 GLN 59 + HB3 PRO 58 OK 92 100 93 100 3.1-5.6 856/2138=58, 866/3.0=53, 1.7/848=45, 164/3.9=41...(18) HZ PHE 92 + HB3 PRO 58 OK 83 87 95 100 1.5-13.2 170=80, 168/1.8=78, 116/2.3=57, 2.2/2175=52...(20) QD PHE 92 - HB3 PRO 358 far 5 99 5 - 3.4-65.7 HZ PHE 92 - HB3 PRO 358 far 4 87 5 - 2.3-89.3 H LEU 96 - HB3 PRO 58 far 4 71 5 - 5.6-12.6 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 6.9-14.0 H LEU 96 - HB3 PRO 358 far 0 71 0 - 7.7-87.4 Violated in 1 structures by 0.06 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 92 + HB3 PRO 58 OK 94 99 95 100 1.6-10.5 156/1.8=95, 2.2/170=90, 110/2.3=85, ~168=77...(24) QE PHE 92 - HB3 PRO 358 far 5 99 5 - 2.2-67.6 HD2 HIS 51 - HB3 PRO 58 far 0 87 0 - 8.2-14.1 Violated in 1 structures by 0.27 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 7 assignments used, quality = 0.99: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 2.6-4.5 3.9=100 H ALA 116 + HB3 PRO 58 OK 87 100 88 100 2.7-6.2 2.9/2138=74, ~2132=44, ~2136=43, ~1625=35...(22) H GLN 101 - HB3 PRO 58 far 0 100 0 - 7.9-13.6 H GLN 101 - HB3 PRO 358 far 0 100 0 - 8.6-88.7 H LEU 89 - HB3 PRO 58 far 0 99 0 - 8.9-12.8 H LEU 89 - HB3 PRO 358 far 0 99 0 - 8.9-82.7 H ALA 116 - HB3 PRO 358 far 0 100 0 - 9.9-89.9 Violated in 1 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.49: H ARG 44 + HG2 PRO 40 OK 49 100 60 81 4.6-7.8 54/221=45, 128/6.4=32, 703/2.2=27, 579/7.4=20...(7) H ALA 55 - HG2 PRO 58 far 2 64 3 - 5.9-10.6 H GLU 53 - HG2 PRO 58 far 0 79 0 - 6.9-9.6 H GLU 54 - HG2 PRO 58 far 0 96 0 - 7.1-10.1 Violated in 20 structures by 1.40 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 2 out of 6 assignments used, quality = 1.00: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 1.7-3.8 832/2.3=80, 834/2.3=75, 5.0=62, 2166/1.8=46...(16) H ALA 116 + HG2 PRO 58 OK 82 97 85 99 4.1-5.9 ~2138=41, 2.9/1621=41, ~2132=38, ~2136=37...(16) H LEU 68 - HG2 PRO 40 far 0 90 0 - 6.6-14.6 H GLN 101 - HG2 PRO 58 far 0 99 0 - 8.1-12.2 H ALA 116 - HG2 PRO 358 far 0 97 0 - 8.6-88.7 H GLN 101 - HG2 PRO 358 far 0 99 0 - 9.5-89.2 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 3.3-4.9 230/2.3=96, 46/3.8=86, 2160/2.3=81, 2180/2.3=75...(15) Violated in 0 structures by 0.00 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 2.5-4.4 2160/1.8=87, 230/3.0=86, 46/3.6=84, 2179/2.3=76...(15) Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 2.6-4.0 832=78, 836/2.3=74, 2164/1.8=72, 170/3.7=45...(11) H ALA 116 - HD2 PRO 58 far 0 99 0 - 6.3-8.3 H GLN 101 - HD2 PRO 58 far 0 92 0 - 8.4-12.6 H GLY 127 - HD2 PRO 58 far 0 78 0 - 9.0-21.2 H GLN 101 - HD2 PRO 358 far 0 92 0 - 9.6-89.2 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 5 assignments used, quality = 0.98: HA GLU 53 + HA GLU 54 OK 87 87 100 100 4.3-4.6 721/3.0=82, 5.4=62, 3.3/2085=50, 6.2/101=37...(17) HA ALA 55 + HA GLU 54 OK 63 63 100 100 4.6-5.0 2.1/2113=73, 5.4=62, 3.6/2186=52, ~808=44...(13) HA THR 56 + HA GLU 54 OK 60 100 60 100 5.6-6.4 2111=82, 3.0/2186=58, 3.6/2185=52, 2106/2113=49...(14) HA ALA 117 - HA GLU 54 far 0 97 0 - 7.6-12.7 HA GLU 60 - HA GLU 54 far 0 63 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + HA GLU 54 OK 99 100 100 99 1.5-3.5 2190/101=51, 2.2/2184=48, 2193/2.5=39, 49=34...(21) Violated in 0 structures by 0.00 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 2.6-4.6 2.2/2183=90, 243/3.4=79, 247/5.0=45, 63/2186=43...(24) Violated in 0 structures by 0.00 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 6 assignments used, quality = 1.00: H GLY 57 + HA GLU 54 OK 100 100 100 100 2.5-3.3 825/3.4=65, 826/2113=62, 3.6/2111=61, 400/2183=56...(19) HE21 GLN 59 - HA GLU 54 far 15 100 15 - 5.2-12.0 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 6.6-15.0 H ALA 95 - HA GLU 54 far 0 100 0 - 6.8-16.7 H LEU 122 - HA GLU 54 far 0 63 0 - 8.3-12.8 HE21 GLN 101 - HA GLU 354 far 0 100 0 - 9.6-89.6 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.5-4.1 813=83, 154/3.6=75, 3.0/2111=67, 3.6/2113=65...(15) H ALA 63 - HA GLU 54 far 0 85 0 - 8.3-11.1 H HIS 51 - HA GLU 54 far 0 90 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 3 out of 3 assignments used, quality = 1.00: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.6-2.8 3.0=100 H GLU 53 + HA GLU 54 OK 68 83 85 97 4.9-5.4 5.6=33, 4.8/2184=31, 4.4/2085=29, ~718=27...(16) H ALA 55 + HA GLU 54 OK 63 63 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 3 out of 16 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.5-3.3 101=100, 3.0/1344=39, 3.6/809=33, 2183/2190=32...(15) HD2 PRO 97 + QG GLU 54 OK 41 95 75 58 1.9-16.2 3426/2191=19, 3423/2190=15, 1.8/3380=11, 102/2.1=10...(10) HA2 GLY 110 + HG3 GLU 114 OK 35 94 48 77 2.4-7.8 3.5/3863=27, 2.9/1253=23, 3711/3862=20, ~1252=18...(10) HA GLU 81 - HG3 GLU 114 far 2 99 3 - 4.1-16.5 HD2 PRO 97 - QG GLU 354 far 2 95 3 - 3.8-71.4 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 4.7-9.7 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 4.7-8.3 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 4.9-15.7 HA2 GLY 110 - HG3 GLU 414 far 0 94 0 - 5.0-88.7 HD3 PRO 98 - QG GLU 354 far 0 100 0 - 5.5-72.7 HD3 PRO 112 - HG3 GLU 414 far 0 69 0 - 6.2-85.6 QA GLY 128 - QG GLU 54 far 0 99 0 - 8.1-22.2 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 9.2-19.8 HD3 PRO 112 - QG GLU 54 far 0 71 0 - 9.2-19.3 HD3 PRO 58 - HG3 GLU 114 far 0 89 0 - 9.6-14.2 HA GLU 81 - HG3 GLU 414 far 0 99 0 - 9.7-85.8 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 18 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 12 98 35 36 2.1-7.4 3851/8.6=16, 4.2/3864=14, 6.0/502=6, 4.0/3866=5 HB2 GLU 81 - HG3 GLU 114 far 5 97 5 - 2.3-16.7 HB3 PRO 97 - QG GLU 54 lone 4 96 33 14 2.6-16.7 3.0/2188=6, 3.0/3380=4, 1.8/3390=2, 2.3/1119=2 HB3 PRO 97 - QG GLU 354 far 2 96 3 - 3.2-71.0 QB GLN 82 - HG3 GLU 114 far 2 71 3 - 3.7-15.1 QB GLN 82 - HG3 GLU 414 far 0 71 0 - 4.1-62.9 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 4.5-10.8 QB GLU 99 - QG GLU 54 far 0 76 0 - 5.8-14.1 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 6.8-15.0 QB GLU 99 - QG GLU 354 far 0 76 0 - 7.0-51.9 HB2 GLU 113 - HG3 GLU 414 far 0 98 0 - 7.5-90.1 HB2 ARG 103 - HG3 GLU 114 far 0 64 0 - 8.2-16.4 HB2 GLU 81 - HG3 GLU 414 far 0 97 0 - 8.5-87.7 HG LEU 93 - HG3 GLU 414 far 0 66 0 - 9.2-87.6 HG LEU 93 - QG GLU 54 far 0 68 0 - 9.5-15.5 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 9.6-14.6 HB2 ARG 103 - QG GLU 354 far 0 65 0 - 10.0-70.9 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.94: QE TYR 52 + QG GLU 54 OK 94 100 95 99 2.9-5.7 2.2/243=68, 2183/101=59, 2193/2.1=44, 231=30...(19) QE TYR 52 - HG3 GLU 114 far 0 99 0 - 9.1-14.1 Violated in 4 structures by 0.16 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.88: QD TYR 52 + QG GLU 54 OK 88 90 98 100 2.1-5.5 2.2/2190=82, 243=75, 2184/101=50, ~2193=41...(20) QD TYR 52 - HG3 GLU 114 far 0 89 0 - 9.3-14.4 Violated in 6 structures by 0.23 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 3 out of 3 assignments used, quality = 0.99: H GLU 54 + QG GLU 54 OK 94 96 100 98 1.7-2.1 1344=82, 3.0/101=66, 4.6/809=33, 721/6.2=21...(12) H ALA 55 + QG GLU 54 OK 70 71 100 98 2.4-4.2 809=65, 3.6/101=56, 808/2.1=48, 4.6/1344=34...(14) H GLU 53 + QG GLU 54 OK 22 76 33 89 3.9-5.7 4.6/1344=34, 4.8/243=30, 5.6/101=27, 6.6/2190=17...(13) Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QB GLU 54 OK 99 99 100 100 2.4-4.7 2190/2.1=92, 2183/2.5=92, ~243=75, ~2191=61...(17) Violated in 0 structures by 0.00 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.2-2.8 3.3=100 H ALA 55 + QB GLU 54 OK 70 71 100 98 2.8-3.6 4.0=78, 809/2.1=50, 2.9/2115=43, ~2113=24...(12) H GLU 53 - QB GLU 54 far 2 76 3 - 4.9-6.4 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 3.8-5.1 2.1/2196=88, 8208/2197=70, 888/877=70, 3.1/2198=55...(24) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 6.5-8.6 QD1 LEU 73 - HA GLN 359 far 0 98 0 - 8.8-48.5 QD1 LEU 73 - HA ARG 46 far 0 54 0 - 9.0-13.3 QD2 LEU 62 - HA GLN 359 far 0 100 0 - 9.2-55.1 Violated in 13 structures by 0.26 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 1.8-3.5 8308/2.9=60, 2.1/2195=56, 889/877=52, 2290=49...(23) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.60: QB ALA 116 + HA GLN 59 OK 60 60 100 100 1.7-3.5 2205/2203=49, 8137/2.5=49, 2206/3.7=46, 8208/2195=42...(20) QG2 THR 56 - HA GLN 59 far 2 99 3 - 5.3-6.7 HG3 GLN 91 - HA ARG 346 far 0 58 0 - 6.9-86.1 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.1-25.4 QB ALA 116 - HA GLN 359 far 0 60 0 - 8.6-58.3 Violated in 1 structures by 0.01 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 2 out of 14 assignments used, quality = 0.99: HB2 LEU 62 + HA GLN 59 OK 99 99 100 100 2.2-4.4 883/877=57, 3.1/2196=53, 3.1/2195=43, 838/2.9=41...(18) HB2 LEU 45 + HA ARG 46 OK 29 57 53 97 4.2-5.6 1872/2.9=53, ~667=38, ~1869=33, 1874=26...(14) QB ARG 48 - HA ARG 46 poor 11 37 73 43 4.0-5.9 665/2.9=14, 7.7=12, 1994/8.3=7, 747/5.4=6...(8) HG LEU 89 - HA GLN 59 far 0 63 0 - 6.4-16.0 HG2 ARG 70 - HA ARG 46 far 0 48 0 - 6.6-16.8 HB2 LEU 86 - HA GLN 359 far 0 100 0 - 6.9-80.1 QD LYS 80 - HA GLN 59 far 0 87 0 - 7.6-21.2 HB2 LEU 86 - HA GLN 59 far 0 100 0 - 8.4-20.4 QB LEU 84 - HA GLN 59 far 0 100 0 - 8.5-14.6 HG LEU 89 - HA GLN 359 far 0 63 0 - 8.9-85.7 HG3 PRO 109 - HA GLN 59 far 0 97 0 - 9.0-15.4 HG LEU 89 - HA ARG 46 far 0 29 0 - 9.2-22.4 HG2 ARG 70 - HA GLN 59 far 0 92 0 - 9.2-18.8 QB ARG 48 - HA GLN 359 far 0 76 0 - 10.0-57.8 Violated in 4 structures by 0.04 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 8 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 2.1-4.1 4.4=100 HB2 PHE 47 - HA ARG 46 poor 17 36 48 - 5.5-6.5 HB2 PHE 50 - HA ARG 46 far 7 53 13 - 5.3-10.3 HD2 ARG 108 - HA GLN 59 far 0 78 0 - 8.6-19.4 HD2 ARG 70 - HA ARG 46 far 0 40 0 - 8.8-17.8 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 9.3-12.1 HD2 ARG 70 - HA GLN 59 far 0 81 0 - 9.5-18.1 HD3 PRO 97 - HA GLN 359 far 0 95 0 - 9.7-87.6 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 1 out of 8 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLU 113 - QB GLN 59 far 4 83 5 - 4.1-12.8 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 4.6-66.3 QB GLU 90 - QB GLN 59 far 0 68 0 - 7.3-15.8 HG2 GLU 81 - QB GLN 59 far 0 63 0 - 8.5-22.1 QG GLN 82 - QB GLN 59 far 0 100 0 - 8.8-22.1 QG GLN 107 - QB GLN 59 far 0 99 0 - 9.4-13.6 QB GLU 90 - QB GLN 359 far 0 68 0 - 9.4-42.9 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 15 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLU 60 - HG2 GLN 59 far 5 92 5 - 3.2-7.3 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 5.2-14.3 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 6.9-11.1 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 7.1-11.9 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 7.9-84.6 QB GLU 85 - HG2 GLN 59 far 0 96 0 - 8.1-19.3 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 8.1-68.8 QG GLU 90 - HG2 GLN 59 far 0 60 0 - 8.3-19.7 QB GLU 67 - HG2 GLN 59 far 0 97 0 - 8.3-14.4 HG2 PRO 109 - HG2 GLN 59 far 0 100 0 - 8.4-15.2 QG GLU 90 - HG2 GLN 359 far 0 60 0 - 8.6-61.0 QB GLN 105 - HG2 GLN 59 far 0 90 0 - 8.9-18.5 HG3 PRO 97 - HG2 GLN 59 far 0 97 0 - 9.4-14.1 QB GLU 85 - HG2 GLN 359 far 0 96 0 - 9.7-63.7 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 14 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLU 60 - HG3 GLN 59 far 7 92 8 - 3.5-7.3 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 6.1-14.6 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 6.3-12.6 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 6.6-11.3 QB GLU 67 - HG3 GLN 59 far 0 97 0 - 8.7-15.2 QG GLU 90 - HG3 GLN 359 far 0 60 0 - 8.7-60.3 QB GLU 85 - HG3 GLN 59 far 0 96 0 - 8.9-20.3 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 9.0-84.0 HG3 PRO 97 - HG3 GLN 59 far 0 97 0 - 9.1-15.6 QG GLU 90 - HG3 GLN 59 far 0 60 0 - 9.5-20.3 QB GLN 105 - HG3 GLN 59 far 0 90 0 - 9.6-18.7 HG2 PRO 109 - HG3 GLN 59 far 0 100 0 - 9.6-16.6 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 9.6-69.6 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.42 A): 1 out of 7 assignments used, quality = 0.99: HA GLN 59 + HG3 GLN 59 OK 99 100 100 100 2.7-4.2 1316=86, 2204/1.8=67, 2.9/2219=48, 3.6/2220=36...(11) HA PRO 112 - HG3 GLN 59 far 0 85 0 - 5.1-13.9 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 7.1-11.4 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 7.2-11.6 HA GLN 91 - HG3 GLN 59 far 0 98 0 - 8.9-18.7 QA GLY 127 - HG3 GLN 59 far 0 99 0 - 9.2-22.9 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 10.0-17.1 Violated in 10 structures by 0.15 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 1 out of 13 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.0-4.2 3.7=91, 2203/1.8=76, 2.9/835=50, 3.6/2224=37...(12) HA PRO 112 - HG2 GLN 59 far 5 93 5 - 3.7-13.4 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 6.7-10.8 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 6.9-10.3 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 7.0-14.2 HB3 SER 111 - HG2 GLN 359 far 0 63 0 - 7.2-88.8 HA LEU 89 - HG2 GLN 59 far 0 57 0 - 8.6-16.0 HA GLN 105 - HG2 GLN 59 far 0 99 0 - 9.2-18.9 HA PHE 92 - HG2 GLN 59 far 0 65 0 - 9.4-13.1 HA PRO 112 - HG2 GLN 359 far 0 93 0 - 9.4-86.1 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 9.5-88.4 HA GLN 91 - HG2 GLN 59 far 0 100 0 - 9.7-17.8 QA GLY 127 - HG2 GLN 59 far 0 100 0 - 9.8-22.5 Violated in 5 structures by 0.06 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.81: QB ALA 116 + HG3 GLN 59 OK 81 85 95 100 1.8-6.3 2206/1.8=74, 8137/2.5=70, 1622=60, 850/3.5=55...(15) QG2 THR 56 - HG3 GLN 59 far 9 89 10 - 4.7-8.0 HB2 LEU 73 - HG3 GLN 359 far 0 98 0 - 8.8-73.9 QB ALA 116 - HG3 GLN 359 far 0 85 0 - 9.7-57.3 Violated in 2 structures by 0.13 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.85: QB ALA 116 + HG2 GLN 59 OK 85 85 100 100 1.6-5.3 2205/1.8=78, 8137/2.5=72, 850/3.5=57, 856/3.5=56...(15) QG2 THR 56 - HG2 GLN 59 far 7 89 8 - 4.8-8.1 HB2 LEU 73 - HG2 GLN 359 far 0 98 0 - 9.3-74.6 QB ALA 116 - HG2 GLN 359 far 0 85 0 - 9.7-57.9 Violated in 5 structures by 0.09 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.66: QD1 LEU 62 + HG3 GLN 59 OK 66 68 98 99 3.8-5.7 2208/1.8=75, 852/3.5=53, 2196/2203=46, 8301/2205=46...(9) Violated in 18 structures by 0.57 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 62 + HG2 GLN 59 OK 65 68 95 100 2.3-6.3 2207/1.8=83, 852/3.5=57, 8301/2206=47, 2196/3.7=47...(11) Violated in 5 structures by 0.30 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 2 out of 6 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-2.9 2.9=100 H ALA 116 + HA GLN 59 OK 56 96 60 98 4.4-6.3 2.9/2197=54, 978/2196=35, ~8137=30, 977/2195=26...(23) H LEU 68 - HA ARG 46 far 0 43 0 - 7.5-10.2 H LEU 89 - HA GLN 59 far 0 93 0 - 7.7-14.1 H LEU 89 - HA GLN 359 far 0 93 0 - 8.2-83.8 H ALA 116 - HA GLN 359 far 0 96 0 - 9.6-89.7 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 2 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.4-3.6 3.6=100 H CYS 69 - HA ARG 46 far 0 47 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 1 out of 7 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.0-2.9 3.2=100 H ALA 116 - QB GLN 59 far 2 99 3 - 4.4-7.5 H GLY 127 - QB GLN 59 far 0 97 0 - 8.3-22.4 H ALA 116 - QB GLN 359 far 0 99 0 - 8.6-69.4 H LEU 89 - QB GLN 59 far 0 99 0 - 9.3-14.7 H LEU 89 - QB GLN 359 far 0 99 0 - 9.3-62.5 H GLN 101 - QB GLN 59 far 0 100 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.98: H GLU 60 + QB GLN 59 OK 98 100 100 98 1.9-3.4 4.0=66, 2220/2.5=35, 4.7/837=34, 175/2214=25...(18) H GLN 105 - QB GLN 59 far 0 100 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 2 out of 4 assignments used, quality = 0.99: H ALA 61 + QB GLN 59 OK 98 98 100 100 3.7-5.4 174/2212=85, 162/3.2=67, 177/2214=64, 872/5.4=48...(15) H ALA 117 + QB GLN 59 OK 56 83 70 96 4.0-7.7 1659/8137=89, 1290/5.4=27, 1291/6.4=21, 1299/2275=18...(8) H GLY 94 - QB GLN 59 far 2 100 3 - 4.4-14.7 H ARG 123 - QB GLN 59 far 0 73 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.4-5.6 877/2.5=94, 175/2212=73, 161/3.2=68, 1661/8137=63...(15) H GLN 64 - QB GLN 59 far 5 100 5 - 5.2-7.7 H LEU 93 - QB GLN 59 far 2 98 3 - 4.8-13.4 Violated in 8 structures by 0.07 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 3.1-4.7 877=97, 175/3.6=52, 889/2196=50, 2214/2.5=46...(19) H LEU 45 + HA ARG 46 OK 54 55 100 99 4.5-5.5 126/2.9=69, 684/2.5=64, 5.8=34, 682/4.4=33...(10) H GLN 64 - HA GLN 59 far 2 97 3 - 5.5-7.3 H LEU 93 - HA GLN 59 far 0 92 0 - 6.2-13.1 H LEU 93 - HA GLN 359 far 0 92 0 - 9.7-85.5 Violated in 5 structures by 0.04 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 2 out of 5 assignments used, quality = 0.95: H ALA 63 + HA GLN 59 OK 90 90 100 99 2.9-5.0 176/877=69, 905/2196=48, 2311/2195=46, 899/2198=44...(11) H ALA 117 + HA GLN 59 OK 48 90 58 92 3.0-7.0 3.6/2197=64, 1299/2196=40, 1290/4.9=26, 533/2209=22...(8) H THR 56 - HA GLN 59 far 0 63 0 - 7.4-10.1 H HIS 51 - HA ARG 46 far 0 43 0 - 8.1-12.3 H GLU 90 - HA GLN 59 far 0 100 0 - 8.2-15.7 Violated in 2 structures by 0.03 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.98: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.8-4.1 3.5=100 HZ PHE 92 - HG3 GLN 59 far 2 95 3 - 5.7-11.4 QD PHE 92 - HG3 GLN 59 far 2 95 3 - 6.0-11.0 QD PHE 92 - HG3 GLN 359 far 0 95 0 - 8.9-64.6 HZ PHE 92 - HG3 GLN 359 far 0 95 0 - 9.0-87.6 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.2-4.1 3.5=100 H GLY 57 - HG3 GLN 59 far 0 92 0 - 5.7-9.9 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 7.2-11.0 H ALA 95 - HG3 GLN 59 far 0 89 0 - 8.1-15.9 HE21 GLN 101 - HG3 GLN 59 far 0 97 0 - 8.5-17.8 H LEU 122 - HG3 GLN 59 far 0 93 0 - 9.1-13.6 Violated in 13 structures by 0.06 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.6-4.6 835/1.8=64, 2.9/2203=63, 837/2.5=61, 4.9=43...(14) H ALA 116 - HG3 GLN 59 far 5 99 5 - 4.5-9.3 H GLY 127 - HG3 GLN 59 far 0 78 0 - 8.3-24.9 Violated in 12 structures by 0.34 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.86: H GLU 60 + HG3 GLN 59 OK 86 87 100 99 1.9-5.0 3.6/2203=64, 4.9=61, 2212/2.5=58, 4.7/2219=45...(11) Violated in 16 structures by 0.49 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.98: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.2-3.8 3.5=100 HZ PHE 92 - HG2 GLN 59 far 0 95 0 - 6.2-11.8 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 6.2-10.4 QD PHE 92 - HG2 GLN 359 far 0 95 0 - 7.3-65.2 HZ PHE 92 - HG2 GLN 359 far 0 95 0 - 7.9-88.3 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.1-4.1 3.5=100 H GLY 57 - HG2 GLN 59 far 2 92 3 - 5.3-9.6 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 7.5-11.1 H LEU 122 - HG2 GLN 59 far 0 93 0 - 8.8-12.3 H ALA 95 - HG2 GLN 59 far 0 89 0 - 9.3-15.6 HE21 GLN 101 - HG2 GLN 59 far 0 97 0 - 9.8-16.7 Violated in 2 structures by 0.01 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.84: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 1.5-3.9 2219/1.8=75, 2.9/2204=62, 835=55, 837/2.5=51...(16) H ALA 116 + HG2 GLN 59 OK 57 96 63 96 4.0-8.1 2.9/2206=53, ~1622=38, ~2205=35, ~8137=31...(15) H LEU 89 - HG2 GLN 59 far 0 97 0 - 8.8-16.7 H GLY 127 - HG2 GLN 59 far 0 63 0 - 8.9-24.0 H SER 79 - HG2 GLN 359 far 0 76 0 - 10.0-79.8 Violated in 1 structures by 0.01 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.73: H GLU 60 + HG2 GLN 59 OK 73 73 100 99 1.9-4.8 4.9=69, 3.6/2204=66, 4.7/835=45, 2212/2.5=43...(12) H LEU 65 - HG2 GLN 59 far 0 68 0 - 8.8-11.7 H GLN 105 - HG2 GLN 59 far 0 71 0 - 9.6-18.1 Violated in 14 structures by 0.29 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.84: QB ALA 63 + HA GLU 60 OK 84 97 100 87 2.0-3.2 900/389=50, 2234/3.0=36, 863/3.0=33, 911/2247=18...(8) QB ALA 63 - HA GLU 67 far 0 86 0 - 5.1-8.8 QG ARG 74 - HA GLU 67 far 0 54 0 - 6.6-16.3 Violated in 2 structures by 0.01 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.43 A): 2 out of 11 assignments used, quality = 0.98: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 2.7-3.8 3.7=80, 135/1.8=68, 3.0/2239=43, ~138=34...(18) HA THR 56 + HG3 GLU 60 OK 24 81 30 97 3.6-6.1 3.2/2229=44, 3.0/2105=36, 3.6/824=29, ~2231=26...(17) HA2 GLY 57 - HG3 GLU 60 far 4 73 5 - 3.6-7.6 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 5.2-9.8 HA GLU 53 - QG GLU 99 far 0 90 0 - 7.5-20.8 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 8.5-68.2 HA GLU 53 - QG GLU 399 far 0 90 0 - 8.5-66.7 HA THR 56 - QG GLU 99 far 0 67 0 - 8.6-16.8 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 8.6-15.3 HA ALA 117 - HG3 GLU 60 far 0 98 0 - 8.8-14.5 HA ALA 117 - QG GLU 99 far 0 86 0 - 9.5-13.7 Violated in 11 structures by 0.07 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.3-3.9 135=91, 3.0/138=63, 1324/1.8=43, 3.0/2245=43...(17) HA THR 56 - HG2 GLU 60 far 8 65 13 - 2.4-7.0 HA2 GLY 57 - HG2 GLU 60 far 0 87 0 - 5.4-8.5 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 6.6-11.2 HA ALA 117 - HG2 GLU 60 far 0 92 0 - 9.2-14.7 Violated in 2 structures by 0.05 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 2 out of 6 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 HA THR 56 + HB3 GLU 60 OK 20 65 33 94 2.5-6.2 3.2/2233=39, ~2465=23, ~2236=23, 3.0/2102=21...(17) HA2 GLY 57 - HB3 GLU 60 poor 15 87 28 62 3.6-6.6 5.7/2233=17, ~824=14, 830/862=13, ~823=12...(9) HA GLU 67 - HB2 GLU 81 far 0 88 0 - 6.3-20.8 HA ALA 117 - HB3 GLU 60 far 0 92 0 - 7.1-13.1 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 7.5-10.2 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 5 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.8-2.8 1765=79, 2231/1.8=73, 2233/3.0=57, 2236/3.0=57...(20) HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.9-9.5 QG2 THR 56 - QG GLU 399 far 0 85 0 - 9.0-37.9 QG2 THR 56 - QG GLU 99 far 0 85 0 - 9.3-14.7 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 9.4-15.3 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 4 assignments used, quality = 0.83: HG12 ILE 100 + QG GLU 99 OK 83 90 100 92 2.7-4.5 3477=36, 3.2/1613=30, 237/243=25, 1.8/3475=25...(15) HB3 LEU 122 - QG GLU 99 far 12 83 15 - 3.4-15.4 HB3 LEU 122 - QG GLU 399 far 2 83 3 - 3.1-70.7 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 7.6-11.0 Violated in 20 structures by 0.60 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 1.8-4.0 1765/1.8=77, 2.1/2104=62, 2236/138=61, 2233/3.0=58...(19) HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 7.8-9.9 HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 8.3-14.4 Violated in 1 structures by 0.01 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: QG ARG 66 + HG2 GLU 60 far 0 97 0 - 7.6-10.6 Violated in 20 structures by 5.34 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 1.7-3.7 2236/1.8=74, 1765/3.0=58, 2231/3.0=57, 1767=55...(23) ?HB3 LEU 73 - HB2 GLU 81 far 2 83 3 - 5.0-12.6 HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 7.5-20.5 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 7.8-9.3 Violated in 1 structures by 0.00 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 1 out of 9 assignments used, quality = 0.41: QB ALA 63 + HB3 GLU 60 OK 41 68 68 88 3.9-5.6 2225/3.0=50, 863/862=34, ~389=22, 917/916=20...(9) QG ARG 74 - HB2 GLU 81 far 2 92 3 - 4.3-16.0 QG ARG 66 - HB2 GLU 81 far 2 85 3 - 3.8-19.3 ?HB3 LEU 73 - HB2 GLU 81 far 1 47 3 - 5.0-12.6 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 7.9-10.9 QB ALA 63 - HB2 GLU 81 far 0 63 0 - 8.6-19.5 QG ARG 66 - HB2 GLU 381 far 0 85 0 - 8.9-72.2 QG ARG 74 - HB2 GLU 381 far 0 92 0 - 9.5-64.4 Violated in 20 structures by 1.27 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 4 out of 8 assignments used, quality = 0.85: QG ARG 66 + QB GLU 67 OK 61 86 75 95 3.0-6.1 4.5/951=42, 2456/2.5=30, 5.5=28, ~952=28...(16) QB ALA 63 + HB2 GLU 60 OK 31 68 48 96 4.2-5.5 2234/1.8=73, 2225/3.0=49, 863/4.1=28, ~389=22...(10) QB ALA 63 + QB GLU 67 OK 30 64 68 70 3.5-8.2 953/951=17, 5.0/2466=15, 2456/2.5=13, 2459/2.5=13...(11) QB ALA 63 + HB3 GLN 64 OK 21 31 70 95 3.7-5.2 2326/3.0=44, 911/3.8=43, 5.8=25, 934/4.3=23...(11) QG ARG 66 - HB3 GLN 64 far 2 45 5 - 5.0-8.6 QG ARG 74 - QB GLU 67 far 0 93 0 - 7.6-14.8 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 7.8-10.8 Violated in 7 structures by 0.06 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 11 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.7-3.5 2233/1.8=75, 2231/138=61, 1765/3.0=59, 894/4.1=45...(22) QG2 THR 56 - HB3 GLN 64 far 4 52 8 - 4.3-7.6 HG3 GLN 91 - QB GLU 67 far 2 89 3 - 5.3-18.1 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 5.7-10.1 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 5.8-18.7 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 6.6-9.4 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 7.0-8.6 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 7.6-69.1 HG3 GLN 91 - HB3 GLN 364 far 0 48 0 - 8.0-91.7 QG2 THR 56 - QB GLU 67 far 0 94 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.95: HE22 GLN 64 + HG3 GLU 60 OK 95 100 95 100 1.9-4.0 1.7/914=91, 923=81, ~2242=70, 925/3.0=69...(12) HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 8.1-18.0 HZ PHE 92 - QG GLU 99 far 0 60 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.97: HE21 GLN 64 + HG3 GLU 60 OK 97 100 98 100 1.8-4.9 914=93, 2242/1.8=80, 1.7/923=69, 916/3.0=59...(12) H LEU 122 - QG GLU 399 far 2 86 3 - 4.3-69.0 H LEU 122 - QG GLU 99 far 2 86 3 - 5.7-17.0 Violated in 2 structures by 0.05 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 1.9-4.6 2245/1.8=77, 862/3.0=76, 3.0/2226=58, 5.1=50...(18) H GLN 105 - QG GLU 99 far 0 89 0 - 7.9-9.6 Violated in 19 structures by 0.31 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 + QG GLU 99 poor 19 75 25 - 4.1-16.1 H ARG 123 + QG GLU 399 far 2 75 3 - 5.2-68.6 H LEU 118 + QG GLU 99 far 0 83 0 - 9.1-15.4 Violated in 19 structures by 2.13 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.03 A): 3 out of 3 assignments used, quality = 0.97: H LEU 62 + HG3 GLU 60 OK 84 87 98 100 4.7-6.1 171/2239=64, 177/5.0=58, 2244/1.8=52, 3.6/1606=47...(13) H ALA 102 + QG GLU 99 OK 68 69 100 98 5.2-6.2 2033/3.4=70, 3437/6.0=39, 467/6.9=34, 458/4.7=28...(14) H GLN 64 + HG3 GLU 60 OK 47 65 90 80 5.0-6.8 6.8/2238=35, 6.8/2237=33, 2244/1.8=26, 2247/3.7=16...(7) Violated in 2 structures by 0.01 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.95: HE21 GLN 64 + HG2 GLU 60 OK 95 100 95 100 1.8-3.9 914/1.8=86, ~923=57, 916/3.0=56, ~2237=44...(12) Violated in 0 structures by 0.00 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.86: H LEU 62 + HG2 GLU 60 OK 78 87 90 100 4.3-6.5 171/2245=67, 177/5.0=61, 882/6.3=42, 6.9/2227=40...(13) H GLN 64 + HG2 GLU 60 OK 38 65 85 69 4.2-7.2 6.8/2242=38, 2241/1.8=20, 2247/2227=17, 3664/6.7=11...(6) Violated in 5 structures by 0.12 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 2.6-4.6 2239/1.8=72, 862/3.0=72, 3.0/2227=70, 4.1/138=61...(19) Violated in 20 structures by 0.44 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.7-2.9 3.0=100 H CYS 69 + HA GLU 67 OK 76 89 90 94 3.0-5.3 959/3.6=48, 198/196=29, 987/2.5=28, 199/3.0=26...(17) H GLY 39 - HA GLU 67 far 0 90 0 - 9.3-18.4 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.20 A): 2 out of 7 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 99 99 100 100 3.7-4.8 177/3.6=70, 176/389=68, 175/3.0=62, 882/5.0=45...(16) H GLN 64 + HA GLU 60 OK 95 100 100 95 2.5-5.5 911/2225=76, 180/389=68, 2255/5.4=18, 1670/5.0=15...(7) H GLN 64 - HA GLU 67 far 0 91 0 - 6.0-8.7 H LEU 93 - HA GLU 67 far 0 89 0 - 6.4-17.8 H LEU 62 - HA GLU 67 far 0 88 0 - 8.1-12.0 H LEU 45 - HA GLU 67 far 0 76 0 - 9.3-13.6 H LEU 93 - HA GLU 60 far 0 99 0 - 9.7-15.4 Violated in 3 structures by 0.02 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 7 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.5-3.6 3.6=100 H GLU 90 - HA GLU 67 far 2 64 3 - 4.4-15.1 H ALA 117 - HA GLU 60 far 0 97 0 - 7.5-11.6 H GLY 94 - HA GLU 67 far 0 90 0 - 7.6-17.3 H GLY 94 - HA GLU 60 far 0 100 0 - 8.4-16.2 H VAL 77 - HA GLU 367 far 0 85 0 - 9.8-89.2 H GLU 90 - HA GLU 60 far 0 76 0 - 9.9-17.1 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 4 assignments used, quality = 0.71: H ALA 61 + HB2 GLU 60 OK 71 71 100 100 2.0-4.0 4.1=80, 2252/1.8=80, 172/4.1=45, 5.0/138=39...(15) H ALA 61 - HB3 GLN 64 far 0 33 0 - 5.4-8.2 H ALA 61 - QB GLU 67 far 0 66 0 - 8.1-11.4 H GLU 114 - QB GLU 67 far 0 87 0 - 9.0-15.5 Violated in 3 structures by 0.02 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 2 out of 6 assignments used, quality = 0.93: H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.1-2.7 862/1.8=64, 4.1=49, 2245/138=40, 2239/3.0=32...(20) H CYS 69 + QB GLU 67 OK 44 96 53 87 3.0-5.3 959/4.0=34, 987=30, 199/951=21, 2535/2463=19...(12) H GLY 39 - QB GLU 67 far 0 84 0 - 6.8-16.8 H GLU 60 - HB3 GLN 64 far 0 44 0 - 6.9-9.8 H CYS 69 - HB3 GLN 64 far 0 54 0 - 7.0-12.3 H GLU 60 - QB GLU 67 far 0 84 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.1-3.1 862=94, 2250/1.8=51, 2245/3.0=44, 2239/3.0=42...(23) H CYS 69 - HB2 GLU 81 far 0 97 0 - 5.8-18.5 H GLN 105 - HB2 GLU 81 far 0 92 0 - 6.5-25.5 Violated in 0 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.70: H ALA 61 + HB3 GLU 60 OK 70 71 100 99 2.2-4.1 4.1=67, 2249/1.8=67, 172/862=51, 894/2233=29...(13) H GLU 114 - HB2 GLU 81 far 4 86 5 - 4.4-16.8 H GLU 114 - HB2 GLU 381 far 0 86 0 - 7.8-88.1 H LEU 118 - HB2 GLU 81 far 0 79 0 - 9.6-22.7 Violated in 14 structures by 0.20 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.56: H GLN 71 + QB GLU 67 OK 56 91 68 90 4.5-8.2 2481/2.5=65, 2516/5.5=31, 278/2463=23, 271/2611=16...(9) H TYR 52 - HB3 GLN 64 far 0 34 0 - 6.9-12.1 H TYR 52 - HB2 GLU 60 far 0 73 0 - 7.2-12.5 H ARG 74 - QB GLU 67 far 0 53 0 - 8.1-14.1 H TYR 52 - QB GLU 67 far 0 69 0 - 9.5-12.6 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.5-16.2 Violated in 20 structures by 1.29 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 9 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.4-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 97 100 100 97 3.1-4.2 908/2349=46, 909/2330=45, 907/2329=34, 201/207=28...(15) H LEU 93 - HA ARG 108 far 4 73 5 - 5.2-14.0 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 6.5-13.0 H LEU 93 - HA GLN 107 far 0 95 0 - 6.6-14.7 H LEU 93 - HA ALA 61 far 0 99 0 - 8.2-13.1 H LEU 93 - HA GLN 407 far 0 95 0 - 8.8-82.1 H LEU 93 - HA ARG 408 far 0 73 0 - 8.9-86.2 H LEU 93 - HA ALA 361 far 0 99 0 - 9.4-90.3 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 4.54 A): 1 out of 6 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 100 5.0-5.4 172/2.9=85, 1671/2.1=84, 175/3.6=63, 862/5.9=40...(11) H GLN 105 - HA GLN 407 far 2 91 3 - 5.7-87.6 H GLN 105 - HA GLN 107 far 2 91 3 - 5.9-7.5 H GLN 105 - HA ARG 408 far 2 69 3 - 5.2-91.0 H GLN 105 - HA ARG 108 far 0 69 0 - 6.2-10.7 H CYS 69 - HA ALA 61 far 0 100 0 - 8.9-12.6 Violated in 20 structures by 0.76 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.96: QE PHE 50 + HA ALA 61 OK 96 96 100 100 1.9-4.2 71=96, 266/2.1=83, ~277=47, 78/3.6=42...(8) Violated in 1 structures by 0.03 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 7 assignments used, quality = 0.00: HH2 TRP 72 + HA ARG 108 far 2 75 3 - 4.2-20.2 QE PHE 47 + HA ALA 61 far 0 57 0 - 6.6-9.9 QE PHE 47 + HA ARG 408 far 0 36 0 - 6.8-63.6 HH2 TRP 72 + HA ARG 408 far 0 75 0 - 6.8-77.3 H GLU 67 + HA ALA 61 far 0 97 0 - 7.0-9.2 HH2 TRP 72 + HA GLN 107 far 0 96 0 - 8.0-23.6 QE PHE 47 + HA ARG 108 far 0 36 0 - 9.5-18.3 Violated in 20 structures by 3.45 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 1 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 far 0 100 0 - 7.3-30.7 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 1.5-3.2 2361=74, 2.1/2374=61, 2.1/2375=44, 2280/2.1=39...(38) QD2 LEU 93 - QD2 LEU 62 poor 19 63 40 76 3.7-7.2 767/1173=24, 149/147=23, 164/166=21, 6.4/3228=14...(11) QD2 LEU 93 - QD2 LEU 362 far 2 63 3 - 5.0-30.3 HG LEU 73 - QD2 LEU 62 far 0 78 0 - 7.4-11.5 QD1 LEU 65 - QD2 LEU 362 far 0 90 0 - 9.3-30.0 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 21 assignments used, quality = 0.95: QG1 VAL 88 + QD2 LEU 62 OK 95 100 95 100 1.4-9.6 2270/2.1=48, 2.1/3148=33, 3794/8210=32, 2288/2.1=32...(29) HB3 LEU 96 - QD2 LEU 62 far 10 97 10 - 4.3-11.9 QD1 LEU 93 - QD2 LEU 62 far 5 68 8 - 3.5-8.5 QG1 VAL 88 - QD2 LEU 362 far 5 100 5 - 1.5-30.4 QD2 LEU 86 - QD2 LEU 62 far 2 85 3 - 3.0-10.0 QD1 LEU 93 - QD2 LEU 362 far 2 68 3 - 3.6-32.1 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 5.5-7.7 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 5.6-7.9 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 5.6-11.8 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 5.7-12.1 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 6.0-27.1 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 6.5-24.7 QG1 VAL 77 - QD2 LEU 62 far 0 99 0 - 6.8-15.3 QG2 VAL 77 - QD2 LEU 62 far 0 76 0 - 7.1-14.1 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 7.5-26.3 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 7.7-55.2 QG2 VAL 77 - QD2 LEU 362 far 0 76 0 - 7.8-24.9 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 8.5-25.9 QG1 VAL 77 - QD2 LEU 362 far 0 99 0 - 8.9-24.6 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 9.7-26.0 Violated in 15 structures by 0.76 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 QB ALA 115 + QD2 LEU 62 OK 67 97 73 96 2.7-5.1 1678=31, 1687/147=28, 1688/166=28, 2272/2.1=26...(22) QB ALA 115 - QD2 LEU 362 far 0 97 0 - 6.0-28.7 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 6.9-10.0 HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 6.9-57.6 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 1.9-2.7 3.1=100 HG3 GLN 91 - QD2 LEU 62 far 2 95 3 - 4.6-11.7 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 5.0-7.8 HG3 GLN 91 - QD2 LEU 362 far 0 95 0 - 6.2-54.6 HB3 LEU 62 - QD2 LEU 362 far 0 78 0 - 10.0-57.0 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 2 out of 11 assignments used, quality = 0.97: HB3 PRO 112 + QD2 LEU 62 OK 90 95 95 100 1.2-9.3 1.8/8210=71, 3751=49, 2.3/3747=48, 3791/2.1=47...(41) QB ALA 61 + QD2 LEU 62 OK 67 100 68 100 2.4-5.4 8145/8215=51, 882/888=48, 1595=46, 8146/8216=45...(21) HG LEU 96 - QD2 LEU 62 far 10 81 13 - 4.0-10.9 HB3 GLU 113 - QD2 LEU 62 far 6 76 8 - 3.7-6.9 HB3 PRO 109 - QD2 LEU 62 far 5 98 5 - 4.3-9.4 HB3 PRO 112 - QD2 LEU 362 far 5 95 5 - 1.7-57.4 HB3 GLU 113 - QD2 LEU 362 far 2 76 3 - 5.0-56.9 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 5.3-55.3 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 7.9-16.3 QB ARG 46 - QD2 LEU 62 far 0 60 0 - 9.0-11.4 HB2 ARG 74 - QD2 LEU 62 far 0 68 0 - 9.4-15.1 Violated in 1 structures by 0.04 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 2 out of 18 assignments used, quality = 0.97: HB2 PRO 112 + QD2 LEU 62 OK 95 100 95 100 1.3-8.7 3752=73, 3792/2.1=57, 1.8/3751=53, 2.3/3747=51...(40) HB3 PRO 58 + QD2 LEU 62 OK 50 71 80 88 3.2-5.5 2138/1618=33, 159/166=25, 4.9/2195=24, 2139/3950=22...(12) HB2 PRO 112 - QD2 LEU 362 far 5 100 5 - 1.4-58.0 QB GLU 114 - QD2 LEU 62 far 5 93 5 - 4.9-7.2 QB GLU 67 - QD2 LEU 62 far 4 78 5 - 3.8-8.3 QB GLU 85 - QD2 LEU 62 far 2 76 3 - 4.0-9.7 QB GLU 85 - QD2 LEU 362 far 2 76 3 - 5.0-40.3 QB GLN 59 - QD2 LEU 62 far 0 97 0 - 5.1-6.5 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 5.3-10.7 QB PRO 75 - QD2 LEU 62 far 0 97 0 - 5.7-13.4 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 6.3-36.4 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 6.6-8.7 QB GLN 105 - QD2 LEU 62 far 0 100 0 - 7.0-11.3 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 7.0-10.3 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 7.6-15.3 QB GLN 59 - QD2 LEU 362 far 0 97 0 - 8.3-37.2 QB GLN 105 - QD2 LEU 362 far 0 100 0 - 9.3-39.4 HG3 PRO 97 - QD2 LEU 362 far 0 100 0 - 9.9-51.3 Violated in 1 structures by 0.03 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 2 out of 7 assignments used, quality = 0.76: HG2 GLU 113 + QD2 LEU 62 OK 57 60 95 100 2.8-7.1 1.8/3834=69, ~3835=58, 1266/1275=49, 3833=44...(20) HG2 GLN 59 + QD2 LEU 62 OK 44 99 45 100 4.8-8.1 2208/2.1=71, 2206/8208=67, 3.7/2195=57, ~2207=56...(11) HB3 CYS 69 - QD2 LEU 62 poor 17 93 25 75 4.5-8.2 2562/8207=35, 2557/3148=30, 311/2310=17, 2541/3836=15...(7) QB GLU 90 - QD2 LEU 62 far 9 76 13 - 2.7-8.7 HG3 GLN 64 - QD2 LEU 62 far 7 96 8 - 5.4-8.9 QB GLU 90 - QD2 LEU 362 far 4 76 5 - 5.6-37.4 HG2 GLU 113 - QD2 LEU 362 far 3 60 5 - 4.0-58.1 Violated in 6 structures by 0.20 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 3 out of 7 assignments used, quality = 0.94: HB2 PHE 92 + QD2 LEU 62 OK 70 73 95 100 1.6-9.1 2.4/147=69, 154/166=48, 429/2317=43, 3.0/3228=39...(20) HB3 PHE 92 + QD2 LEU 62 OK 62 65 95 100 1.5-10.4 2.4/147=69, 1.8/3238=48, 4.4/166=41, 3.0/3228=39...(19) HD2 ARG 66 + QD2 LEU 62 OK 48 97 53 95 2.0-7.6 3.2/8209=35, 1.8/8212=35, ~8302=33, 940/948=31...(19) HB2 PHE 92 - QD2 LEU 362 far 4 73 5 - 1.8-58.0 HB3 PHE 92 - QD2 LEU 362 far 3 65 5 - 1.5-57.3 HE2 LYS 80 - QD2 LEU 62 far 0 100 0 - 7.6-16.9 HD2 ARG 78 - QD2 LEU 62 far 0 92 0 - 9.0-16.2 Violated in 1 structures by 0.13 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 1 out of 5 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 far 0 100 0 - 7.3-30.7 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 7.6-10.8 QD1 LEU 73 - QD1 LEU 362 far 0 98 0 - 8.3-25.3 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 1 out of 18 assignments used, quality = 0.65: QG1 VAL 88 + QD1 LEU 62 OK 65 100 65 100 3.7-8.4 2262/2.1=84, 3147/8302=59, 2288/2.1=51, 3796/3791=40...(18) HB3 LEU 96 - QD1 LEU 62 poor 18 90 20 - 4.7-9.3 QD1 LEU 118 - QD1 LEU 62 poor 14 63 23 - 4.6-7.4 QD2 LEU 118 - QD1 LEU 62 far 12 97 13 - 4.3-6.9 QD1 ILE 100 - QD1 LEU 62 far 11 73 15 - 4.8-10.1 QG1 VAL 88 - QD1 LEU 362 far 5 100 5 - 2.5-29.6 QG2 ILE 100 - QD1 LEU 62 far 2 100 3 - 5.1-11.8 QD2 LEU 86 - QD1 LEU 62 far 2 93 3 - 4.1-11.6 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 6.0-26.2 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 6.7-26.3 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 7.2-28.0 QG1 VAL 77 - QD1 LEU 62 far 0 100 0 - 7.4-16.4 QG2 VAL 77 - QD1 LEU 62 far 0 87 0 - 7.9-15.4 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 7.9-27.6 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 8.7-57.3 QG2 VAL 77 - QD1 LEU 362 far 0 87 0 - 8.9-24.0 QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 9.4-27.9 Violated in 19 structures by 1.40 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.1-3.2 3.1=100 QG2 THR 56 - QD1 LEU 62 far 2 98 3 - 4.6-7.6 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 6.6-9.7 HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 8.1-52.8 HB3 LEU 62 - QD1 LEU 362 far 0 78 0 - 9.0-57.1 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + QD1 LEU 62 OK 89 97 95 97 2.0-5.6 1678/2.1=40, 2.9/8310=36, 4.6/1619=32, 1691/978=30...(20) QB ALA 115 - QD1 LEU 362 far 2 97 3 - 4.4-30.5 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 4.9-11.4 HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 8.7-56.5 HG LEU 62 - QD1 LEU 362 far 0 100 0 - 9.1-57.7 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 1 out of 18 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.5 3.1=100 HB2 LEU 86 - QD1 LEU 62 far 3 100 3 - 3.9-14.1 QD LYS 80 - QD1 LEU 62 far 0 76 0 - 5.1-16.5 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 5.3-11.0 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 5.8-11.3 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 5.9-11.8 HB2 LEU 86 - QD1 LEU 362 far 0 100 0 - 6.4-52.0 HG2 ARG 70 - QD1 LEU 62 far 0 83 0 - 6.5-13.7 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 7.2-36.8 QE MET 83 - QD1 LEU 62 far 0 98 0 - 8.3-12.5 HG3 ARG 103 - QD1 LEU 62 far 0 81 0 - 8.5-14.4 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 8.7-11.5 HB2 ARG 108 - QD1 LEU 62 far 0 100 0 - 8.8-12.8 HB2 ARG 108 - QD1 LEU 362 far 0 100 0 - 9.0-59.1 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 9.6-12.8 QE MET 83 - QD1 LEU 362 far 0 98 0 - 9.6-24.7 QB ARG 48 - QD1 LEU 362 far 0 87 0 - 9.6-32.1 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 3.65 A): 3 out of 11 assignments used, quality = 0.99: QB ALA 61 + QD1 LEU 62 OK 90 100 93 97 2.6-5.2 882/889=50, 1595/2.1=49, 1596=47, 2282/2.1=21...(15) HB3 PRO 112 + QD1 LEU 62 OK 90 95 95 100 1.7-8.9 3791=60, 1.8/3792=54, 3751/2.1=50, ~8210=46...(34) HB3 GLU 113 + QD1 LEU 62 OK 28 76 38 99 3.7-8.3 3.0/3837=50, 3.0/3835=36, 3.0/3832=35, 4.0/1274=32...(24) HG LEU 96 - QD1 LEU 62 far 8 81 10 - 4.6-9.0 HB3 PRO 109 - QD1 LEU 62 far 7 98 8 - 4.7-9.4 HB3 PRO 112 - QD1 LEU 362 far 5 95 5 - 3.2-56.4 HB3 GLU 113 - QD1 LEU 362 far 4 76 5 - 3.5-59.2 HG LEU 96 - QD1 LEU 362 far 0 81 0 - 6.3-57.6 HB2 LYS 80 - QD1 LEU 62 far 0 78 0 - 7.7-17.4 HB2 ARG 74 - QD1 LEU 62 far 0 68 0 - 9.2-17.2 HB3 ARG 103 - QD1 LEU 62 far 0 81 0 - 9.9-13.0 Violated in 3 structures by 0.06 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 3 out of 16 assignments used, quality = 1.00: QB GLN 59 + QD1 LEU 62 OK 97 97 100 100 3.2-4.9 2.5/2196=54, 8137/1619=53, 3.2/8308=47, 3.9/857=31...(25) HB2 PRO 112 + QD1 LEU 62 OK 95 100 95 100 1.9-8.8 8210/2.1=71, 3792=63, 1.8/3791=56, 3794/2270=41...(37) HB3 PRO 58 + QD1 LEU 62 OK 64 71 98 92 1.6-4.8 3.9/8308=40, 2138/1619=38, 4.9/2196=29, 2266/2.1=24...(14) QB GLU 114 - QD1 LEU 62 far 12 93 13 - 4.3-6.6 HB2 PRO 112 - QD1 LEU 362 far 5 100 5 - 1.7-57.0 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 5.2-11.6 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 5.2-10.0 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.2-7.5 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 5.4-38.1 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 5.6-9.1 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 5.6-39.3 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 5.9-9.7 QB PRO 75 - QD1 LEU 62 far 0 97 0 - 6.4-14.2 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 6.9-12.8 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 7.6-11.0 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 8.9-51.7 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.37 A): 2 out of 7 assignments used, quality = 0.95: HG2 GLU 113 + QD1 LEU 62 OK 81 85 95 100 1.9-9.6 1.8/3835=65, 3832=57, 3.9/3837=57, 1266/1274=49...(19) HG2 GLN 59 + QD1 LEU 62 OK 74 87 85 100 2.3-6.3 3.7/2196=59, 835/8308=52, 2206/8301=52, 3.5/857=50...(11) QB GLU 90 - QD1 LEU 62 far 5 95 5 - 4.8-10.8 HG2 GLU 113 - QD1 LEU 362 far 4 85 5 - 1.8-58.5 HG3 GLN 64 - QD1 LEU 62 far 2 100 3 - 5.5-9.8 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 6.1-10.6 QB GLU 90 - QD1 LEU 362 far 0 95 0 - 7.7-36.4 Violated in 2 structures by 0.00 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 2 out of 5 assignments used, quality = 0.95: HB2 PHE 92 + QD1 LEU 62 OK 81 85 95 100 2.3-7.0 3238/2.1=69, ~147=68, 4.4/2302=55, ~3228=47...(15) HD2 ARG 66 + QD1 LEU 62 OK 74 99 75 99 3.0-9.1 3.2/8302=89, ~8212=36, ~8209=34, 2422/5.9=30...(14) HB2 PHE 92 - QD1 LEU 362 far 4 85 5 - 4.1-56.9 HE2 LYS 80 - QD1 LEU 62 far 0 100 0 - 6.7-17.5 HD2 ARG 78 - QD1 LEU 62 far 0 83 0 - 8.8-17.2 Violated in 2 structures by 0.09 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 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 QD1 LEU 73 - HG LEU 362 far 0 98 0 - 8.0-49.5 QD1 LEU 73 - HG LEU 62 far 0 98 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 1 out of 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 far 0 100 0 - 9.1-57.7 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 6 assignments used, quality = 0.94: QD1 LEU 65 + HG LEU 62 OK 94 97 98 100 3.0-5.5 2361/2.1=90, 887/884=66, ~2374=64, ~2375=55...(19) QD2 LEU 89 - HG LEU 62 poor 16 65 25 - 4.0-10.1 QD2 LEU 89 - HG LEU 362 far 3 65 5 - 5.0-57.3 QD1 LEU 87 - HG LEU 62 far 2 71 3 - 6.2-13.1 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 6.9-15.4 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 8.4-49.6 Violated in 1 structures by 0.04 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 12 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.3-2.7 3.0=100 HG LEU 89 - HG LEU 62 far 5 60 8 - 4.1-11.9 QB LEU 84 - HG LEU 62 far 2 100 3 - 5.1-15.4 QD LYS 80 - HG LEU 62 far 2 85 3 - 5.1-20.9 HG LEU 89 - HG LEU 362 far 2 60 3 - 4.8-87.0 HB2 LEU 86 - HG LEU 362 far 0 100 0 - 5.9-81.5 HB2 LEU 86 - HG LEU 62 far 0 100 0 - 6.0-17.4 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 6.8-13.4 QE MET 83 - HG LEU 62 far 0 95 0 - 8.5-15.5 HG2 ARG 70 - HG LEU 62 far 0 90 0 - 9.3-16.3 QE MET 83 - HG LEU 362 far 0 95 0 - 9.5-48.9 QB LEU 84 - HG LEU 362 far 0 100 0 - 9.5-63.4 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 4.48 A): 3 out of 8 assignments used, quality = 0.98: QB ALA 61 + HG LEU 62 OK 92 99 93 100 3.2-6.0 882/884=81, 1596/2.1=73, 1595/2.1=73, 1598/2280=44...(16) HB3 PRO 112 + HG LEU 62 OK 72 78 93 100 1.9-11.9 ~8210=66, 3791/2.1=62, 3751/2.1=60, ~3752=60...(36) QB ARG 66 + HG LEU 62 OK 35 71 50 99 2.7-8.0 8199/2288=55, 8302/2.1=55, 8209/2.1=51, ~948=34...(15) HG LEU 96 - HG LEU 62 far 10 96 10 - 4.7-12.0 HB3 PRO 112 - HG LEU 362 far 4 78 5 - 4.6-87.8 HG LEU 96 - HG LEU 362 far 0 96 0 - 6.2-88.5 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 6.5-12.2 HB2 LYS 80 - HG LEU 62 far 0 95 0 - 8.7-21.3 Violated in 0 structures by 0.00 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 362 far 2 87 3 - 3.1-86.3 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 5.2-12.1 HB3 LEU 86 - HG LEU 362 far 0 76 0 - 7.0-80.4 HB3 LEU 86 - HG LEU 62 far 0 76 0 - 7.1-16.7 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 7.5-11.4 QD1 LEU 73 - HB3 LEU 362 far 0 98 0 - 8.1-50.1 QD2 LEU 62 - HB3 LEU 362 far 0 100 0 - 10.0-57.0 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 13 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 89 - HB3 LEU 62 far 2 85 3 - 2.7-11.7 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 5.2-13.5 QD LYS 80 - HB3 LEU 62 far 0 98 0 - 5.5-19.1 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 5.5-87.7 HB2 LEU 86 - HB3 LEU 62 far 0 93 0 - 5.5-16.2 HG2 ARG 70 - HB3 LEU 62 far 0 99 0 - 6.4-15.7 HB2 LEU 86 - HB3 LEU 362 far 0 93 0 - 7.1-82.2 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 8.3-14.8 QE MET 83 - HB3 LEU 362 far 0 76 0 - 9.2-49.4 QB LEU 84 - HB3 LEU 362 far 0 100 0 - 9.3-64.0 QE MET 83 - HB3 LEU 62 far 0 76 0 - 9.4-14.9 HG2 ARG 78 - HB3 LEU 362 far 0 87 0 - 9.6-79.3 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 7 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 362 far 2 87 3 - 4.6-86.5 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 5.2-12.8 HB3 LEU 86 - HB2 LEU 62 far 0 76 0 - 7.6-17.0 HB3 LEU 86 - HB2 LEU 362 far 0 76 0 - 8.6-80.5 HB3 LEU 86 - HB2 LEU 45 far 0 75 0 - 9.3-17.9 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 LEU 89 - HA LEU 62 far 2 87 3 - 3.2-12.4 HB3 LEU 89 - HA LEU 362 far 2 87 3 - 4.4-89.2 HB3 LEU 86 - HA LEU 62 far 0 76 0 - 6.7-15.6 HB3 LEU 86 - HA LEU 45 far 0 56 0 - 7.8-16.3 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 1 out of 18 assignments used, quality = 0.55: QG1 VAL 88 + HG LEU 62 OK 55 100 55 100 3.4-12.1 2262/2.1=98, 2270/2.1=89, ~3148=41, 8197/3.0=35...(12) HB3 LEU 96 - HG LEU 62 far 14 97 15 - 5.5-12.7 QD1 LEU 93 - HG LEU 62 far 5 68 8 - 4.5-11.4 QG1 VAL 88 - HG LEU 362 far 5 100 5 - 3.9-54.7 QD2 LEU 86 - HG LEU 62 far 2 85 3 - 5.3-14.0 QD2 LEU 86 - HG LEU 362 far 2 85 3 - 6.0-50.7 QD1 LEU 118 - HG LEU 62 far 2 76 3 - 6.0-9.4 QD1 LEU 93 - HG LEU 362 far 2 68 3 - 5.7-57.3 QD1 ILE 100 - HG LEU 62 far 2 60 3 - 5.7-13.7 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 6.6-9.6 QG2 ILE 100 - HG LEU 362 far 0 98 0 - 7.7-51.3 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 7.8-53.6 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 8.0-13.4 QG2 VAL 77 - HG LEU 362 far 0 76 0 - 8.9-48.0 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 9.1-53.2 HB3 LEU 96 - HG LEU 362 far 0 97 0 - 9.2-88.7 QG2 VAL 77 - HG LEU 62 far 0 76 0 - 9.9-17.6 QG1 VAL 77 - HG LEU 62 far 0 99 0 - 9.9-19.8 Violated in 19 structures by 1.62 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 3 out of 19 assignments used, quality = 0.99: HA PRO 112 + QD2 LEU 62 OK 91 96 95 100 1.1-8.3 2.3/8210=65, 3746=53, 2.3/3751=48, 3745/2.1=44...(32) HA GLN 59 + QD2 LEU 62 OK 64 96 68 100 3.8-5.1 2196/2.1=54, 877/888=44, 2195=42, 2197/8208=41...(22) HA PHE 92 + QD2 LEU 62 OK 61 71 88 98 2.3-11.2 3.7/147=42, 3.0/2317=38, 3.0/3238=33, 3230/2361=32...(16) HB3 SER 111 - QD2 LEU 62 poor 15 68 33 67 1.8-6.6 6.1/3746=18, 4.9/8213=16, 6.7/3747=15, 548/1275=13...(9) HA PRO 112 - QD2 LEU 362 far 5 96 5 - 2.6-57.4 HA PHE 92 - QD2 LEU 362 far 4 71 5 - 3.5-57.4 HA GLN 91 - QD2 LEU 62 far 2 100 3 - 4.9-9.6 HB3 SER 79 - QD2 LEU 362 far 0 60 0 - 5.9-56.5 HA GLN 91 - QD2 LEU 362 far 0 100 0 - 6.1-54.1 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 6.1-57.7 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 7.0-13.6 HA GLN 82 - QD2 LEU 362 far 0 92 0 - 7.1-55.7 HA GLN 105 - QD2 LEU 62 far 0 99 0 - 7.6-10.9 HA GLN 105 - QD2 LEU 362 far 0 99 0 - 8.2-55.2 QA GLY 106 - QD2 LEU 62 far 0 90 0 - 8.2-12.7 HB3 SER 79 - QD2 LEU 62 far 0 60 0 - 8.9-15.5 HA GLN 71 - QD2 LEU 62 far 0 97 0 - 9.1-13.7 HA GLN 59 - QD2 LEU 362 far 0 96 0 - 9.2-55.1 QA GLY 121 - QD2 LEU 62 far 0 98 0 - 9.8-11.0 Violated in 1 structures by 0.05 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 2 out of 18 assignments used, quality = 1.00: HA GLN 59 + QD1 LEU 62 OK 95 96 100 100 1.8-3.5 2196=66, 2.9/8308=48, 877/889=42, 2195/2.1=40...(22) HA PRO 112 + QD1 LEU 62 OK 91 96 95 100 1.5-7.5 2.3/3791=48, 3746/2.1=47, 2.3/3792=46, 3745=41...(30) HA PHE 92 - QD1 LEU 62 poor 16 71 23 - 3.7-8.9 HB3 SER 111 - QD1 LEU 62 far 10 68 15 - 2.0-7.6 HA PRO 112 - QD1 LEU 362 far 2 96 3 - 3.2-58.2 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 5.3-60.0 HA PHE 92 - QD1 LEU 362 far 0 71 0 - 5.8-55.3 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 6.7-10.4 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 7.4-10.7 HA GLN 82 - QD1 LEU 62 far 0 92 0 - 7.9-15.6 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 8.0-10.3 HB3 SER 79 - QD1 LEU 362 far 0 60 0 - 8.1-55.4 HA GLN 82 - QD1 LEU 362 far 0 92 0 - 8.4-54.6 QA GLY 106 - QD1 LEU 62 far 0 90 0 - 8.5-11.9 HA GLN 91 - QD1 LEU 362 far 0 100 0 - 8.7-52.5 HB3 SER 79 - QD1 LEU 62 far 0 60 0 - 9.3-16.2 QA GLY 127 - QD1 LEU 62 far 0 100 0 - 9.4-19.3 HA GLN 105 - QD1 LEU 362 far 0 99 0 - 9.9-57.1 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 3 out of 15 assignments used, quality = 1.00: HA GLN 59 + HG LEU 62 OK 96 96 100 100 2.6-5.0 2196/2.1=80, 877/884=76, 2195/2.1=66, 2.9/839=56...(20) HA PRO 112 + HG LEU 62 OK 91 96 95 100 1.5-10.6 3746/2.1=74, 3745/2.1=71, ~8210=58, ~3752=53...(26) HA PHE 92 + HG LEU 62 OK 30 71 43 99 4.3-12.9 3228/2.1=44, ~2317=40, ~1172=38, ~3238=37...(15) HB3 SER 111 - HG LEU 62 far 10 68 15 - 4.2-9.6 HA PRO 112 - HG LEU 362 far 5 96 5 - 5.0-89.5 HA PHE 92 - HG LEU 362 far 2 71 3 - 5.0-88.8 HB3 SER 111 - HG LEU 362 far 0 68 0 - 7.4-90.2 HB3 SER 79 - HG LEU 362 far 0 60 0 - 7.4-85.6 HA GLN 91 - HG LEU 62 far 0 100 0 - 8.0-11.7 HA GLN 82 - HG LEU 362 far 0 92 0 - 8.2-84.6 HA GLN 82 - HG LEU 62 far 0 92 0 - 8.8-18.2 HA GLN 91 - HG LEU 362 far 0 100 0 - 9.0-84.8 HA GLN 105 - HG LEU 62 far 0 99 0 - 9.2-14.2 QA GLY 121 - HG LEU 62 far 0 98 0 - 9.7-12.2 QA GLY 106 - HG LEU 62 far 0 90 0 - 9.8-15.9 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 7 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.2-3.5 3.6=100 H GLU 90 - HA LEU 62 far 5 100 5 - 4.4-10.6 H HIS 51 - HA LEU 62 far 4 87 5 - 5.8-9.7 H ALA 117 - HA LEU 62 far 2 89 3 - 5.9-10.7 H GLU 90 - HA LEU 362 far 0 100 0 - 6.7-87.0 H THR 56 - HA LEU 62 far 0 65 0 - 7.9-11.4 H GLU 90 - HA LEU 45 far 0 82 0 - 8.1-19.0 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 62 OK 84 85 100 99 3.0-4.1 2315/147=49, 202/3.6=43, 203=42, 934/5.0=33...(21) H ARG 66 + HA LEU 62 OK 61 63 100 97 2.1-5.2 2319/4.8=29, 4.9/2369=26, 948/147=26, 4.2/2356=25...(20) HE ARG 44 - HA LEU 45 poor 18 71 25 - 3.2-8.0 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 3 out of 7 assignments used, quality = 0.99: H GLN 64 + HA LEU 62 OK 89 97 98 94 3.5-5.0 180/3.6=49, 911/5.0=30, 201/203=17, 1877/3.0=14...(20) H LEU 62 + HA LEU 62 OK 85 85 100 100 2.8-2.9 3.0=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.7-2.9 3.0=100 H LEU 93 - HA LEU 362 far 0 100 0 - 5.8-89.6 H LEU 93 - HA LEU 62 far 0 100 0 - 6.4-11.1 HE1 HIS 51 - HA LEU 62 far 0 85 0 - 8.9-14.0 HE1 HIS 51 - HA LEU 45 far 0 64 0 - 8.9-17.9 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 2 out of 7 assignments used, quality = 0.98: H ALA 116 + HB2 LEU 62 OK 93 97 95 100 4.4-6.8 978/3.1=77, 977/3.1=70, ~8139=69, 2297/1.8=65...(17) H GLN 59 + HB2 LEU 62 OK 68 68 100 100 3.6-4.8 838=68, 2.9/2198=63, 839/3.0=50, 161/883=48...(17) H LEU 89 - HB2 LEU 362 far 5 99 5 - 6.5-85.2 H LEU 89 - HB2 LEU 62 far 2 99 3 - 6.1-11.2 H LEU 68 - HB2 LEU 62 far 0 100 0 - 8.3-11.2 H SER 79 - HB2 LEU 362 far 0 71 0 - 8.9-82.8 H LEU 68 - HB2 LEU 45 far 0 100 0 - 9.3-12.2 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 8 assignments used, quality = 0.81: H ALA 63 + HB3 LEU 62 OK 81 81 100 100 3.0-4.3 901=79, 899/1.8=76, 176/885=60, 2311/3.1=58...(12) H GLU 90 - HB3 LEU 62 far 2 100 3 - 5.5-11.1 H ALA 117 - HB3 LEU 62 far 2 97 3 - 3.9-9.6 H GLU 90 - HB3 LEU 362 far 0 100 0 - 6.7-84.9 H HIS 51 - HB3 LEU 62 far 0 73 0 - 6.8-12.2 H GLY 94 - HB3 LEU 62 far 0 68 0 - 7.3-11.6 H GLY 94 - HB3 LEU 362 far 0 68 0 - 7.6-87.0 H ALA 117 - HB3 LEU 362 far 0 97 0 - 9.0-83.5 Violated in 1 structures by 0.00 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 2 out of 7 assignments used, quality = 0.71: H ALA 116 + HB3 LEU 62 OK 61 97 63 100 4.3-7.3 978/3.1=61, 2.9/8139=60, 977/3.1=54, ~1619=38...(16) H GLN 59 + HB3 LEU 62 OK 27 68 40 100 5.2-6.5 838/1.8=47, 2.9/1873=41, 839/3.0=39, ~2198=36...(17) H LEU 89 - HB3 LEU 62 far 5 99 5 - 4.6-10.3 H LEU 89 - HB3 LEU 362 far 5 99 5 - 4.8-85.8 H LEU 68 - HB3 LEU 62 far 0 100 0 - 7.3-10.7 H SER 79 - HB3 LEU 362 far 0 71 0 - 7.4-83.3 H GLN 101 - HB3 LEU 62 far 0 85 0 - 9.6-16.5 Violated in 18 structures by 0.53 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 6 assignments used, quality = 0.98: QD PHE 92 + HG LEU 62 OK 93 97 95 100 1.8-10.2 147/2.1=96, ~166=72, 2395/2280=67, 1852/4.3=60...(24) HE22 GLN 59 + HG LEU 62 OK 72 93 78 99 3.2-7.2 857/2.1=80, ~852=64, ~853=61, 164/839=55...(8) H LEU 96 - HG LEU 62 far 5 99 5 - 6.2-12.6 QD PHE 92 - HG LEU 362 far 5 97 5 - 3.4-69.1 HE22 GLN 107 - HG LEU 62 far 0 63 0 - 7.3-15.7 H LEU 96 - HG LEU 362 far 0 99 0 - 8.2-89.4 Violated in 1 structures by 0.09 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 4.90 A): 2 out of 8 assignments used, quality = 0.85: H ALA 63 + HG LEU 62 OK 81 81 100 100 2.1-5.4 2311/2.1=86, 176/884=79, 2296/3.0=77, 1878/3.0=74...(13) H ALA 117 + HG LEU 62 OK 25 97 30 85 3.0-8.1 1299/2.1=70, 533/982=25, 130/180=17, 3.6/514=16 H GLU 90 - HG LEU 62 far 5 100 5 - 5.3-11.8 H GLU 90 - HG LEU 362 far 0 100 0 - 7.1-84.2 H HIS 51 - HG LEU 62 far 0 73 0 - 8.2-12.5 H GLY 94 - HG LEU 62 far 0 68 0 - 8.3-11.5 H ALA 117 - HG LEU 362 far 0 97 0 - 8.4-85.0 H GLY 94 - HG LEU 362 far 0 68 0 - 8.7-87.6 Violated in 3 structures by 0.02 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 2.3-4.5 884=85, 888/2.1=59, 883/3.0=58, 2304/2.1=58...(21) H GLN 64 - HG LEU 62 poor 18 97 23 82 4.4-7.3 180/2299=26, 2294/4.3=18, 2313/2.1=17, 911/6.8=17...(12) H LEU 93 - HG LEU 62 far 0 100 0 - 6.3-9.9 H LEU 93 - HG LEU 362 far 0 100 0 - 6.8-87.3 HE1 HIS 51 - HG LEU 62 far 0 85 0 - 9.4-15.6 Violated in 7 structures by 0.18 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 3 out of 9 assignments used, quality = 1.00: HE22 GLN 59 + QD1 LEU 62 OK 97 100 98 100 2.0-5.5 857=80, 856/8301=71, 1.7/852=59, 867/2196=49...(14) QD PHE 92 + QD1 LEU 62 OK 95 100 95 100 1.9-6.8 147/2.1=88, 2.2/2302=61, ~166=55, 1852/3.9=48...(24) HZ PHE 92 + QD1 LEU 62 OK 69 73 95 99 2.3-10.1 2.2/2302=61, ~166=55, 176/8301=50, ~2309=38...(13) QD PHE 92 - QD1 LEU 362 far 5 100 5 - 3.7-40.5 HE22 GLN 107 - QD1 LEU 62 far 2 90 3 - 4.9-11.9 H LEU 96 - QD1 LEU 62 far 2 85 3 - 5.9-9.1 HZ PHE 92 - QD1 LEU 362 far 2 73 3 - 4.8-56.6 H LEU 96 - QD1 LEU 362 far 0 85 0 - 8.3-57.3 H PHE 50 - QD1 LEU 62 far 0 81 0 - 9.3-11.6 Violated in 1 structures by 0.03 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.79: QE PHE 92 + QD1 LEU 62 OK 79 83 95 100 1.9-8.0 166/2.1=78, 1657/1619=77, ~147=68, ~2308=41...(26) QD PHE 50 - QD1 LEU 62 far 12 100 13 - 6.1-8.5 QE PHE 92 - QD1 LEU 362 far 4 83 5 - 4.1-40.3 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 7.3-12.4 Violated in 1 structures by 0.15 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 2 out of 8 assignments used, quality = 1.00: H ALA 117 + QD1 LEU 62 OK 100 100 100 100 3.5-5.5 1294/1619=86, 1299=73, 533/978=62, 575/3837=40...(12) H ALA 63 + QD1 LEU 62 OK 65 65 100 100 1.8-4.9 2311/2.1=78, 5.1=71, 2296/3.1=67, 1878/3.1=54...(16) H GLU 90 - QD1 LEU 62 far 2 99 3 - 5.8-10.0 H GLU 90 - QD1 LEU 362 far 0 99 0 - 6.8-54.2 H GLY 94 - QD1 LEU 62 far 0 83 0 - 6.9-10.1 H GLY 94 - QD1 LEU 362 far 0 83 0 - 8.4-54.7 H ALA 117 - QD1 LEU 362 far 0 100 0 - 9.0-54.6 H VAL 77 - QD1 LEU 62 far 0 68 0 - 9.3-17.4 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.95: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 2.3-4.0 889=93, 884/2.1=88, 888/2.1=79, 883/3.1=73...(26) H GLN 64 - QD1 LEU 62 poor 20 100 20 - 3.8-6.8 H LEU 93 - QD1 LEU 62 far 2 100 3 - 4.9-9.0 H LEU 93 - QD1 LEU 362 far 0 100 0 - 6.6-56.3 HE1 HIS 51 - QD1 LEU 62 far 0 71 0 - 8.4-14.9 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 9 assignments used, quality = 0.99: H ALA 116 + QD1 LEU 62 OK 97 97 100 100 1.7-4.0 2.9/1619=81, 978=80, 977/2.1=57, 565/8310=55...(27) H GLN 59 + QD1 LEU 62 OK 68 68 100 100 2.3-4.5 2.9/2196=65, 840/1619=41, 839/2.1=38, 842=35...(25) H LEU 89 - QD1 LEU 362 far 5 99 5 - 4.7-55.0 H LEU 89 - QD1 LEU 62 far 2 99 3 - 4.6-9.0 H LEU 68 - QD1 LEU 62 far 0 100 0 - 7.0-10.6 H ALA 116 - QD1 LEU 362 far 0 97 0 - 7.4-56.4 H GLN 101 - QD1 LEU 62 far 0 85 0 - 7.9-11.7 H SER 79 - QD1 LEU 362 far 0 71 0 - 8.4-53.1 H GLN 101 - QD1 LEU 362 far 0 85 0 - 10.0-54.9 Violated in 0 structures by 0.00 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.93: H LEU 65 + QD1 LEU 62 OK 83 85 98 100 4.5-6.8 2315/2.1=91, 6.0/8302=55, 202/905=51, 934/5.9=44...(13) H ARG 66 + QD1 LEU 62 OK 60 63 95 100 3.6-6.9 3.3/8302=92, 2767/2270=59, 948/2.1=54, ~8209=37...(16) Violated in 8 structures by 0.12 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.83: H GLU 113 + QD1 LEU 62 OK 83 87 95 100 2.6-8.5 1274=87, 2.9/3837=81, 1275/2.1=66, 3.7/3791=65...(24) H GLY 110 - QD1 LEU 62 far 5 63 8 - 4.8-9.4 H GLU 113 - QD1 LEU 362 far 4 87 5 - 2.8-59.4 H VAL 88 - QD1 LEU 62 far 0 95 0 - 6.4-10.1 H VAL 88 - QD1 LEU 362 far 0 95 0 - 6.5-52.8 H GLY 110 - QD1 LEU 362 far 0 63 0 - 8.8-57.9 Violated in 2 structures by 0.21 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 2 out of 11 assignments used, quality = 0.98: QD PHE 92 + QD2 LEU 62 OK 95 100 95 100 1.5-9.0 147=100, 2.2/166=66, 2.4/3238=41, 1687/1678=38...(32) HZ PHE 92 + QD2 LEU 62 OK 62 73 85 99 3.1-11.6 2.2/166=66, 3.8/147=47, 176/8208=36, 174/3950=34...(18) HE22 GLN 59 - QD2 LEU 62 far 10 100 10 - 4.3-7.5 QD PHE 92 - QD2 LEU 362 far 5 100 5 - 2.5-40.0 H LEU 96 - QD2 LEU 62 far 4 85 5 - 4.5-11.6 HE22 GLN 107 - QD2 LEU 62 far 2 90 3 - 5.2-12.5 HZ PHE 92 - QD2 LEU 362 far 2 73 3 - 5.0-54.6 H LEU 96 - QD2 LEU 362 far 0 85 0 - 6.5-56.7 H PHE 50 - QD2 LEU 62 far 0 81 0 - 7.6-9.5 HE22 GLN 59 - QD2 LEU 362 far 0 100 0 - 9.7-52.9 HE22 GLN 107 - QD2 LEU 362 far 0 90 0 - 9.8-51.1 Violated in 1 structures by 0.25 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.92: QE PHE 92 + QD2 LEU 62 OK 89 93 95 100 1.9-10.1 166=93, 2.2/147=82, 162/8208=56, 2302/2.1=56...(33) QD PHE 50 + QD2 LEU 62 OK 31 97 33 97 4.7-6.5 281/2374=63, 284/2361=59, 277/1595=46, 283/2375=35...(9) QE PHE 92 - QD2 LEU 362 far 5 93 5 - 3.8-38.5 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 6.5-10.8 Violated in 1 structures by 0.08 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 2 out of 6 assignments used, quality = 0.99: QE PHE 47 + QD2 LEU 62 OK 97 100 98 100 3.9-6.4 2405/2374=82, 313/3751=74, 315/2367=60, 441/1173=54...(18) H GLU 67 + QD2 LEU 62 OK 68 78 88 100 3.9-6.9 4.6/948=53, 3.8/8209=49, 954/2367=40, 957/2361=37...(17) HZ2 TRP 72 - QD2 LEU 62 far 7 100 8 - 4.6-12.4 H TRP 72 - QD2 LEU 62 far 0 83 0 - 8.3-11.9 QE PHE 47 - QD2 LEU 362 far 0 100 0 - 9.2-36.9 H ILE 100 - QD2 LEU 62 far 0 100 0 - 9.9-15.9 Violated in 2 structures by 0.04 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.37 A): 1 out of 8 assignments used, quality = 0.81: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 2.9-4.9 904=76, 3.6/147=69, 2296/3.1=63, 176/888=62...(20) H GLU 90 - QD2 LEU 62 far 15 100 15 - 3.2-8.1 H GLU 90 - QD2 LEU 362 far 5 100 5 - 4.3-55.3 H ALA 117 - QD2 LEU 62 far 2 97 3 - 4.5-6.9 H GLY 94 - QD2 LEU 62 far 2 68 3 - 5.7-9.3 H GLY 94 - QD2 LEU 362 far 0 68 0 - 6.2-56.4 H HIS 51 - QD2 LEU 62 far 0 73 0 - 6.4-8.9 H ALA 117 - QD2 LEU 362 far 0 97 0 - 7.9-52.3 Violated in 14 structures by 0.18 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 2 out of 5 assignments used, quality = 0.95: H GLN 91 + QD2 LEU 62 OK 79 99 80 100 3.5-9.2 413/2317=70, 1153/2374=65, 1149/147=65, 1159/2262=64...(16) H ALA 115 + QD2 LEU 62 OK 79 81 98 100 3.9-6.2 2.9/1678=81, 1288/2.1=68, 1285/8208=66, 565/977=56...(15) H GLN 91 - QD2 LEU 362 far 5 99 5 - 4.9-54.7 H VAL 119 - QD2 LEU 62 far 4 76 5 - 6.6-7.9 H ALA 115 - QD2 LEU 362 far 2 81 3 - 6.3-54.4 Violated in 6 structures by 0.17 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 3 out of 5 assignments used, quality = 0.96: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 2.4-4.4 888=85, 884/2.1=70, 3.0/147=62, 2304/2.1=58...(29) H LEU 93 + QD2 LEU 62 OK 50 100 53 96 4.0-8.4 1173=42, 4.6/147=37, 419/2317=36, 444/3238=33...(14) H GLN 64 + QD2 LEU 62 OK 45 97 48 97 4.0-6.0 180/904=42, 4.6/2315=30, 911/5.9=25, 2294/147=22...(21) H LEU 93 - QD2 LEU 362 far 5 100 5 - 4.4-57.4 HE1 HIS 51 - QD2 LEU 62 far 0 85 0 - 8.0-12.8 Violated in 5 structures by 0.03 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 3 out of 9 assignments used, quality = 0.99: H ALA 116 + QD2 LEU 62 OK 97 97 100 100 3.6-4.8 2.9/8208=79, 977=71, 978/2.1=69, 3.6/1678=54...(25) H LEU 89 + QD2 LEU 62 OK 54 99 55 99 2.6-8.9 4.1/8207=64, 3813/3747=45, 3.0/3177=45, 4.1/3148=37...(15) H GLN 59 + QD2 LEU 62 OK 39 68 58 100 3.8-6.3 2.9/2195=56, ~2196=42, 839/2.1=41, 840/1618=40...(23) H LEU 89 - QD2 LEU 362 far 5 99 5 - 2.5-56.0 H LEU 68 - QD2 LEU 62 far 2 100 3 - 5.8-8.7 H SER 79 - QD2 LEU 362 far 0 71 0 - 6.4-54.1 H GLN 101 - QD2 LEU 62 far 0 85 0 - 7.9-14.2 H ALA 116 - QD2 LEU 362 far 0 97 0 - 7.9-54.1 H GLN 101 - QD2 LEU 362 far 0 85 0 - 9.0-52.9 Violated in 3 structures by 0.01 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + QD2 LEU 62 OK 95 95 100 100 3.6-5.4 938=70, 2400/2361=64, 2408/2374=62, 935/2375=56...(23) HE ARG 44 - QD2 LEU 62 far 0 98 0 - 9.6-15.3 Violated in 8 structures by 0.12 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.95: H GLU 113 + QD2 LEU 62 OK 93 96 98 100 1.9-6.1 1275=87, 3.7/8210=75, 1274/2.1=73, 3.5/3746=65...(26) H VAL 88 + QD2 LEU 62 OK 33 85 40 99 4.4-9.6 4.0/8207=77, 4.0/3148=45, 3.0/3141=33, 365/1133=25...(16) H GLY 110 - QD2 LEU 62 far 6 78 8 - 4.9-9.7 H GLU 113 - QD2 LEU 362 far 5 96 5 - 4.1-57.5 H VAL 88 - QD2 LEU 362 far 4 85 5 - 4.7-53.8 H GLY 110 - QD2 LEU 362 far 0 78 0 - 8.7-55.9 Violated in 1 structures by 0.20 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.93: H PHE 92 + QD2 LEU 62 OK 93 98 95 100 2.3-9.7 1172=82, 2401/2361=61, 4.5/147=57, 2769/2262=56...(20) H PHE 92 - QD2 LEU 362 far 5 98 5 - 3.1-55.7 Violated in 8 structures by 0.47 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 117 - HA ALA 63 far 0 65 0 - 7.2-13.0 H GLU 90 - HA ALA 63 far 0 93 0 - 7.9-13.8 H GLU 90 - HA ALA 363 far 0 93 0 - 8.5-87.8 H HIS 51 - HA ALA 63 far 0 99 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + HA ALA 63 OK 97 98 100 98 3.1-4.8 213=57, 208/3.6=39, 210/214=28, 940/2422=27...(16) Violated in 4 structures by 0.05 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 2 out of 3 assignments used, quality = 0.99: H LEU 62 + HA ALA 63 OK 94 95 100 99 4.7-5.3 176/3.0=69, 876=59, 883/6.0=25, 888/5.9=25...(18) H GLN 64 + HA ALA 63 OK 78 78 100 100 3.3-3.6 3.6=100 H LEU 93 - HA ALA 63 far 0 65 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 1 out of 9 assignments used, quality = 0.84: HG2 GLN 64 + QB ALA 63 OK 84 85 100 99 2.4-4.5 2326=66, 907/911=50, 3.5/917=40, 3.5/926=39...(13) HB3 ASP 120 - QB ALA 117 far 2 36 5 - 3.8-6.7 HG2 GLN 64 - QB ALA 117 far 0 48 0 - 8.1-14.2 HB3 ASP 120 - QB ALA 417 far 0 36 0 - 8.3-58.8 HB3 ASP 120 - QB ALA 63 far 0 68 0 - 8.5-14.2 HA ARG 44 - QB ALA 417 far 0 57 0 - 9.3-41.6 QB PRO 40 - QB ALA 63 far 0 98 0 - 9.5-14.7 HD3 ARG 78 - QB ALA 117 far 0 35 0 - 9.5-21.6 QB PRO 40 - QB ALA 417 far 0 60 0 - 9.9-24.0 Violated in 1 structures by 0.03 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 3 out of 14 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.1-2.5 2.5=100 HG2 GLN 71 + QB GLU 67 OK 29 53 65 86 2.8-9.0 2455/2.5=39, 2452/2.5=34, 2611=22, 3.5/279=17...(10) QB PRO 40 - QB GLN 71 lone 6 83 35 19 1.8-11.0 1567/7.6=8, 1629/1628=8, 1535=4 HA ARG 44 - QB GLN 71 far 4 87 5 - 4.5-10.2 HG2 GLN 64 - HB2 GLU 60 far 3 56 5 - 4.1-7.6 QB PRO 40 - QB GLU 67 far 2 61 3 - 2.9-11.4 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 4.9-7.4 HA ARG 44 - QB GLU 67 far 0 64 0 - 6.8-10.7 QB PRO 40 - HB3 GLN 64 far 0 96 0 - 7.6-17.1 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 7.6-13.3 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.4-17.5 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 9.1-15.4 HG2 GLN 64 - QB GLN 71 far 0 90 0 - 10.0-15.7 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 QB GLU 67 - HB2 GLN 64 far 8 76 10 - 3.7-7.5 QG GLU 53 - HB2 GLN 64 far 2 99 3 - 4.1-8.4 HB2 LEU 68 - HB2 GLN 64 far 2 87 3 - 4.1-10.5 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 5.1-9.9 QB GLU 85 - HB2 GLN 64 far 0 78 0 - 7.7-16.8 QG GLU 90 - HB2 GLN 64 far 0 100 0 - 8.4-15.5 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 8.6-16.0 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLU 90 - HB2 GLN 64 far 0 99 0 - 6.8-13.9 HG2 GLU 113 - HB2 GLN 64 far 0 96 0 - 7.2-14.4 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 8.5-13.3 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 9.2-16.9 HG2 GLN 59 - HB2 GLN 64 far 0 71 0 - 9.5-12.9 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 3 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 8.8-16.5 QB PRO 40 - HG3 GLN 64 far 0 99 0 - 9.4-17.5 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 63 + HG2 GLN 64 OK 92 92 100 100 2.4-4.5 2321=78, 911/907=69, 900/895=49, 917/912=42...(13) QG ARG 66 - HG2 GLN 64 poor 15 65 23 - 4.9-8.0 Violated in 1 structures by 0.02 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 - 6.2-14.2 Violated in 20 structures by 7.33 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 - 6.2-13.7 Violated in 20 structures by 6.22 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.85: HA ALA 61 + HG2 GLN 64 OK 85 87 98 100 1.9-4.7 2349/1.8=92, 2330/3.0=70, 3.6/879=46, 207/2340=46...(10) HB THR 56 - HG2 GLN 64 far 2 99 3 - 5.5-8.7 HA ALA 55 - HG2 GLN 64 far 0 85 0 - 7.5-13.3 HB2 SER 111 - HG2 GLN 64 far 0 97 0 - 9.5-15.7 Violated in 1 structures by 0.09 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.84: HA ALA 61 + HB2 GLN 64 OK 84 95 90 99 3.6-5.7 2349/2334=71, 2329/3.0=55, 71/264=54, 207/931=46...(10) HB THR 56 - HB2 GLN 64 far 0 95 0 - 7.0-10.6 HA ALA 55 - HB2 GLN 64 far 0 73 0 - 8.7-14.6 Violated in 14 structures by 0.36 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 19 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 64 + QB GLU 67 OK 48 68 90 78 1.9-7.4 2453/2.5=32, 1340=30, 2454/2.5=26, 214/3.3=20...(7) HA ALA 63 - QB GLU 67 poor 19 49 38 - 2.9-8.3 HA TYR 52 - HB3 GLN 64 far 4 83 5 - 4.6-10.3 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 4.7-9.7 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 5.5-6.6 HD2 PRO 112 - QB GLU 67 far 0 61 0 - 5.7-14.5 HA ARG 74 - QB GLN 71 far 0 84 0 - 6.1-10.2 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 6.1-9.7 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 6.4-9.6 HA PHE 50 - QB GLN 71 far 0 70 0 - 6.5-15.5 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.3-8.4 HA GLN 64 - QB GLN 71 far 0 91 0 - 7.5-15.4 HA ARG 74 - QB GLU 67 far 0 62 0 - 7.5-15.7 HA PHE 50 - QB GLU 67 far 0 49 0 - 7.9-10.8 HA ALA 63 - QB GLN 71 far 0 70 0 - 8.1-14.9 HD2 PRO 112 - QB GLN 71 far 0 83 0 - 8.6-15.3 HA TYR 52 - QB GLU 67 far 0 49 0 - 8.8-11.7 HA TYR 52 - QB GLN 71 far 0 70 0 - 9.4-17.1 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 3 out of 13 assignments used, quality = 0.90: HA ALA 61 + HB3 GLN 64 OK 74 95 80 98 2.7-6.0 2330/1.8=65, 2349/2335=61, 2329/3.0=45, 207/4.3=34...(9) HB THR 56 + HB2 GLU 60 OK 40 49 83 100 3.2-5.6 2104/3.0=48, 2105/3.0=46, ~2233=46, 2103=42...(19) HA ALA 61 + HB2 GLU 60 OK 34 49 73 95 3.8-5.6 ~2252=39, 2256/4.1=35, 2.9/891=33, ~1606=31...(14) HB2 SER 111 - QB GLU 67 far 2 66 3 - 4.4-14.6 HA ALA 55 - HB2 GLU 60 far 1 34 3 - 5.1-9.4 HB THR 56 - HB3 GLN 64 far 0 95 0 - 6.1-10.9 HA ALA 61 - QB GLU 67 far 0 60 0 - 7.0-9.6 HA ARG 108 - QB GLU 67 far 0 61 0 - 7.2-22.6 HA ALA 55 - HB3 GLN 64 far 0 73 0 - 7.9-15.5 HB2 SER 111 - QB GLN 71 far 0 89 0 - 8.8-17.0 HA3 GLY 110 - QB GLU 67 far 0 44 0 - 8.9-17.7 HB2 SER 111 - HB2 GLU 60 far 0 55 0 - 9.5-16.3 HA3 GLY 110 - QB GLN 71 far 0 63 0 - 9.6-19.4 Violated in 5 structures by 0.05 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 90 - HG2 GLN 64 far 0 97 0 - 4.2-15.0 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 6.0-14.6 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 7.4-11.1 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 8.5-12.4 HG2 GLU 113 - HG2 GLN 364 far 0 89 0 - 9.1-91.8 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.74 A): 1 out of 5 assignments used, quality = 0.99: HB2 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.2-3.0 3.0=80, 1.8/2335=65, 3.0/1339=34, 909/908=30...(10) HB2 LEU 89 - HG3 GLN 64 far 2 89 3 - 3.5-18.7 QG GLU 54 - HG3 GLN 64 far 2 85 3 - 3.6-13.3 HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 4.7-9.7 HG2 PRO 58 - HG3 GLN 64 far 0 78 0 - 9.8-13.5 Violated in 1 structures by 0.01 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 1 out of 8 assignments used, quality = 0.98: HB3 GLN 64 + HG3 GLN 64 OK 98 100 100 99 2.2-3.0 3.0=79, 1.8/2334=64, 3.0/1339=34, 3.8/908=24...(12) QG GLU 53 - HG3 GLN 64 far 2 99 3 - 4.1-7.7 HB2 GLU 60 - HG3 GLN 64 far 2 85 3 - 3.7-8.9 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.8-7.8 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 6.2-10.7 QG GLU 90 - HG3 GLN 64 far 0 100 0 - 6.6-17.3 QB GLU 85 - HG3 GLN 64 far 0 78 0 - 7.5-18.0 QB GLN 71 - HG3 GLN 64 far 0 100 0 - 9.3-16.0 Violated in 9 structures by 0.09 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-3.7 3.5=100 H PHE 50 - HG2 GLN 64 far 0 85 0 - 7.9-11.2 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 8.5-87.8 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 9.0-19.3 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-3.7 3.5=100 H PHE 47 - HG2 GLN 64 far 0 99 0 - 9.5-14.0 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 2 89 3 - 5.9-9.7 Violated in 20 structures by 3.86 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.5-2.6 907=100, 908/1.8=70, 909/3.0=58, 3.0/159=52...(23) H LEU 62 + HG2 GLN 64 OK 57 95 65 92 3.8-6.2 880/1.8=43, 3.6/2329=32, 176/895=29, 879=25...(13) HE1 HIS 51 - HG2 GLN 64 far 0 71 0 - 8.3-14.4 Violated in 0 structures by 0.00 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 1.9-4.6 939=90, 2352/1.8=84, 931/3.0=81, 3.6/159=73...(17) Violated in 1 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 = 0.90: H TRP 72 + QB GLN 71 OK 90 91 100 99 1.8-3.9 3.9=76, 225/3.1=56, 2626/2.5=43, 1652/1628=42...(15) QE PHE 47 - QB GLU 67 far 3 46 8 - 3.4-8.2 QE PHE 47 - QB GLN 71 far 2 65 3 - 4.1-9.1 HZ2 TRP 72 - QB GLU 67 far 1 53 3 - 3.3-12.4 H TRP 72 - QB GLU 67 far 0 68 0 - 6.4-10.7 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 6.5-10.4 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 6.6-11.3 Violated in 4 structures by 0.05 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 2 78 3 - 5.2-10.7 Violated in 20 structures by 2.86 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.4-3.6 909=100, 910/1.8=68, 908/2334=61, 907/3.0=59...(24) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.3-7.4 HE1 HIS 51 - HB2 GLN 64 far 0 71 0 - 7.7-15.3 H LEU 93 - HB2 GLN 364 far 0 100 0 - 9.7-91.6 Violated in 0 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.3-4.2 931=97, 2348/1.8=62, 2352/2334=60, 201/909=56...(18) Violated in 1 structures by 0.01 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 62 - HA TYR 52 poor 7 62 53 20 3.5-7.0 876=11, 875/978=4, 78/72=4, 187/2070=2 H GLN 64 - HA TYR 52 far 0 70 0 - 5.0-9.1 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 5.2-9.2 H LEU 93 - HA TYR 52 far 0 71 0 - 6.3-15.9 H LEU 62 - HA GLN 64 far 0 95 0 - 6.5-7.3 H LEU 93 - HA TYR 352 far 0 71 0 - 8.1-89.4 Violated in 0 structures by 0.00 A. Peak 2346 from c13no.peaks (8.63, 4.12, 59.24 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.4-3.6 3.6=100 H LEU 65 - HA TYR 52 far 4 70 5 - 5.0-8.6 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A): 3 out of 14 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.3-3.6 909/1.8=83, 3.8=83, 908/2335=60, 907/3.0=58...(25) H GLN 64 + QB GLU 67 OK 30 67 55 82 3.8-7.9 ~2453=22, 3.0/2331=21, 910=18, ~2454=18...(16) H LEU 62 + HB2 GLU 60 OK 30 49 65 95 4.2-5.8 173/4.1=43, 175/4.1=34, 882/5.6=24, 2247/3.0=23...(17) H LEU 62 - HB3 GLN 64 far 2 95 3 - 5.0-7.9 H LEU 93 - QB GLU 67 far 2 68 3 - 4.7-16.8 H GLN 64 - HB2 GLU 60 far 1 56 3 - 4.8-7.2 H LEU 45 - QB GLN 71 far 0 65 0 - 5.9-10.6 H LEU 93 - QB GLN 71 far 0 91 0 - 6.1-20.8 H LEU 62 - QB GLU 67 far 0 60 0 - 6.6-10.3 HE1 HIS 51 - QB GLN 71 far 0 58 0 - 6.8-20.1 HE1 HIS 51 - HB3 GLN 64 far 0 71 0 - 8.1-16.5 H LEU 45 - QB GLU 67 far 0 46 0 - 8.6-12.3 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 8.7-16.5 H GLN 64 - QB GLN 71 far 0 90 0 - 9.0-16.0 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 2.0-4.3 931/1.8=72, 932=66, 2352/2335=46, 939/3.0=42...(20) H LEU 65 + QB GLU 67 OK 41 67 73 84 3.8-6.5 932=32, 2478/2.5=28, 3.6/2331=17, 203/5.3=12...(14) HE ARG 44 - QB GLN 71 far 2 91 3 - 4.7-11.8 HE ARG 44 - QB GLU 67 far 0 68 0 - 6.3-14.7 H LEU 65 - HB2 GLU 60 far 0 56 0 - 6.4-9.2 H LEU 65 - QB GLN 71 far 0 90 0 - 8.0-13.7 Violated in 13 structures by 0.14 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.87: HA ALA 61 + HG3 GLN 64 OK 87 95 95 97 1.8-5.4 2329/1.8=55, 2330/2334=55, 207/2352=34, 2332/2335=31...(9) HB THR 56 - HG3 GLN 64 far 0 95 0 - 6.1-9.3 HA ALA 55 - HG3 GLN 64 far 0 73 0 - 8.4-14.0 Violated in 7 structures by 0.38 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.9-4.0 908=100, 907/1.8=77, 909/2334=66, 3.0/1339=60...(22) H LEU 62 - HG3 GLN 64 poor 20 99 20 - 4.4-7.6 Violated in 5 structures by 0.06 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 2.7-5.2 931/2334=75, 939/1.8=72, 3.6/1339=68, 4.3/2335=64...(15) Violated in 15 structures by 0.34 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.3-4.0 3.5=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 6.7-11.4 HZ PHE 92 - HG3 GLN 364 far 0 90 0 - 9.6-87.3 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 9.9-19.9 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + HG3 GLN 64 far 2 63 3 - 5.0-9.9 Violated in 20 structures by 4.31 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 13 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 96 99 98 100 3.7-5.6 3.0/943=71, 3.6/954=47, 2430/2364=37, 6.1=37...(22) HA LEU 62 + HB3 LEU 65 OK 95 97 100 99 1.7-5.2 2369/3.1=43, 147/2367=43, 2356/1.8=40, 203/933=32...(20) HD3 PRO 112 - HB3 LEU 65 poor 19 93 20 - 3.4-11.6 HA GLU 113 - HB3 LEU 65 far 5 99 5 - 5.7-13.9 HA LEU 84 - HB3 LEU 65 far 0 60 0 - 6.0-14.5 HD3 PRO 112 - HB3 LEU 365 far 0 93 0 - 7.6-88.7 HA LEU 84 - HB3 LEU 365 far 0 60 0 - 7.6-87.9 HA LEU 45 - HB3 LEU 65 far 0 60 0 - 7.9-13.2 HA2 GLY 110 - HB3 LEU 65 far 0 65 0 - 8.6-16.1 HA LYS 80 - HB3 LEU 65 far 0 100 0 - 8.7-17.4 HD3 PRO 58 - HB3 LEU 65 far 0 76 0 - 9.1-13.9 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 9.8-15.4 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 9.9-88.0 Violated in 3 structures by 0.03 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 2 out of 14 assignments used, quality = 0.99: HA LEU 62 + HB2 LEU 65 OK 96 100 98 98 2.4-5.4 147/2366=45, 2369/3.1=39, 2355/1.8=36, 203/930=31...(22) HA ARG 66 + HB2 LEU 65 OK 86 89 98 99 3.7-5.6 ~943=46, 2355/1.8=36, 6.1=35, 2431/3.1=30...(20) HD3 PRO 112 - HB2 LEU 65 far 8 76 10 - 4.6-11.1 HA LEU 84 - HB2 LEU 65 far 2 83 3 - 5.5-14.4 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 7.3-13.0 HA LEU 84 - HB2 LEU 365 far 0 83 0 - 7.6-89.3 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 7.9-16.9 HA2 GLY 94 - HB2 LEU 365 far 0 68 0 - 8.1-89.0 HA LEU 45 - HB2 LEU 65 far 0 83 0 - 8.2-13.1 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 8.5-88.3 HD3 PRO 112 - HB2 LEU 365 far 0 76 0 - 8.9-89.0 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 9.1-16.9 HA3 GLY 94 - HB2 LEU 365 far 0 100 0 - 9.5-90.4 HA LYS 80 - HB2 LEU 65 far 0 99 0 - 9.9-18.4 Violated in 10 structures by 0.16 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 HB3 LEU 89 - QD1 LEU 65 far 4 87 5 - 3.0-10.1 HB3 LEU 86 - QD1 LEU 65 far 2 95 3 - 4.8-10.9 HB3 LEU 89 - QD1 LEU 365 far 2 87 3 - 3.5-58.5 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 7.2-9.1 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 7.2-57.3 HB3 LEU 86 - QD1 LEU 365 far 0 95 0 - 8.4-54.0 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 1 out of 13 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.9-8.9 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 6.0-57.5 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 6.2-11.7 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 6.9-17.7 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 7.2-54.9 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 7.3-10.7 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 7.6-9.5 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 8.1-15.3 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 8.4-13.3 HB VAL 104 - QD1 LEU 365 far 0 83 0 - 8.6-51.8 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 9.1-10.9 HB3 GLN 101 - QD1 LEU 365 far 0 100 0 - 9.8-54.4 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 9 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.6-4.2 2.5/281=77, 1.8/2370=76, 2014=70, 2021/779=44...(15) HB2 PHE 47 + QD2 LEU 65 OK 59 89 68 99 2.2-6.9 2.4/2404=70, 3.0/2379=46, 4.4/2405=42, ~2398=37...(13) QD ARG 46 - QD2 LEU 65 far 0 100 0 - 5.5-9.9 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 7.4-17.9 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 7.7-12.5 HD2 ARG 108 - QD2 LEU 65 far 0 92 0 - 8.8-18.1 HD3 PRO 97 - QD2 LEU 365 far 0 83 0 - 8.8-50.9 HA LEU 73 - QD2 LEU 65 far 0 81 0 - 9.7-13.3 HD2 ARG 108 - QD2 LEU 365 far 0 92 0 - 9.8-58.2 Violated in 2 structures by 0.01 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 2 out of 6 assignments used, quality = 0.82: HB3 PHE 92 + QD2 LEU 65 OK 64 76 85 100 2.5-14.3 3.0/3229=58, 2.4/2402=58, ~2395=50, 4.0/1171=46...(21) HB2 PHE 92 + QD2 LEU 65 OK 50 63 80 100 3.0-13.8 3.0/3229=58, 2.4/2402=58, 429/1171=52, ~2395=50...(19) HD2 ARG 66 - QD2 LEU 65 far 16 92 18 - 3.6-8.1 HB3 PHE 92 - QD2 LEU 365 far 4 76 5 - 3.5-57.7 HB2 PHE 92 - QD2 LEU 365 far 3 63 5 - 4.6-57.0 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 5.8-8.3 Violated in 8 structures by 0.63 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.5-3.2 2261=74, 2374/2.1=68, 147/2395=46, 2.1/2280=45...(39) QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 5.5-9.0 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 6.7-11.7 QD2 LEU 62 - QD1 LEU 365 far 0 99 0 - 9.3-30.0 QD1 LEU 73 - QD1 LEU 365 far 0 95 0 - 9.7-27.7 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 6 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 68 - QD1 LEU 65 far 11 90 13 - 3.2-7.7 QD2 LEU 87 - QD1 LEU 65 far 9 90 10 - 3.3-8.5 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.5-8.0 QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 7.1-28.6 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 8 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 65 far 7 92 8 - 3.6-13.6 QD2 LEU 89 - HG LEU 65 far 2 89 3 - 5.0-11.0 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 6.4-15.7 QD2 LEU 89 - HG LEU 365 far 0 89 0 - 6.6-56.8 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 8.3-12.7 QD1 LEU 87 - HG LEU 365 far 0 92 0 - 8.6-54.1 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 10 assignments used, quality = 0.62: QG1 VAL 88 + HB3 LEU 65 OK 62 96 65 99 1.6-11.7 2365/1.8=74, 945/943=49, 8207/2367=40, 3777/3779=39...(16) QG1 VAL 88 - HB3 LEU 365 far 5 96 5 - 2.8-59.9 QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 5.8-12.2 QD1 LEU 93 - HB3 LEU 365 far 0 90 0 - 7.0-57.1 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.4-11.0 HB3 LEU 96 - HB3 LEU 65 far 0 100 0 - 8.3-18.7 QG1 VAL 77 - HB3 LEU 65 far 0 90 0 - 8.3-17.4 QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 8.6-56.0 QD2 LEU 118 - HB3 LEU 65 far 0 100 0 - 9.9-14.3 Violated in 13 structures by 1.19 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.57: QG1 VAL 88 + HB2 LEU 65 OK 57 87 68 97 2.3-11.8 2364/1.8=75, 945/4.2=45, 8207/2366=42, 3147/6.2=23...(11) QG1 VAL 88 - HB2 LEU 365 far 4 87 5 - 1.9-60.4 QD1 LEU 93 - HB2 LEU 365 far 0 97 0 - 7.2-57.3 QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 7.8-11.3 HB3 LEU 96 - HB2 LEU 65 far 0 100 0 - 8.1-20.1 QG1 VAL 77 - HB2 LEU 65 far 0 78 0 - 8.9-18.5 Violated in 16 structures by 1.47 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HB2 LEU 65 OK 100 100 100 100 3.5-5.8 2374/3.1=84, 8207/2365=83, 8281/3.1=80, 2367/1.8=79...(21) QD1 LEU 73 - HB2 LEU 65 far 7 100 8 - 5.9-11.0 HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 6.8-13.4 Violated in 6 structures by 0.13 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 2.6-5.7 8207/2364=82, 8281/3.1=80, 2366/1.8=80, 2374/3.1=79...(24) QD1 LEU 73 - HB3 LEU 65 far 7 100 8 - 6.2-9.7 HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 7.1-13.9 Violated in 5 structures by 0.10 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 3 out of 17 assignments used, quality = 1.00: HA LEU 62 + QD1 LEU 65 OK 98 99 100 100 1.5-3.6 147/2361=51, 3.0/887=45, 2369/2.1=43, 4.9/1598=35...(29) HA ARG 66 + QD1 LEU 65 OK 89 97 93 100 2.4-5.4 3.0/946=54, 2431=46, 2.5/2427=32, 5.4/167=31...(27) HD3 PRO 112 + QD1 LEU 65 OK 49 89 58 97 2.9-9.0 2.3/3776=39, 2.3/3790=37, 3.0/3793=36, 3.6/3744=35...(20) HA GLU 113 - QD1 LEU 65 far 15 98 15 - 5.1-10.0 HA LEU 84 - QD1 LEU 65 far 2 68 3 - 5.3-12.5 HA2 GLY 110 - QD1 LEU 65 far 0 57 0 - 5.6-12.5 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 5.8-55.2 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 6.2-56.8 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 6.8-16.7 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 6.9-11.2 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 7.3-9.6 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 7.8-55.0 HA3 GLY 94 - QD1 LEU 365 far 0 100 0 - 7.8-57.9 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 7.8-11.4 HD2 PRO 97 - QD1 LEU 365 far 0 60 0 - 8.1-51.3 HA LYS 80 - QD1 LEU 65 far 0 100 0 - 8.4-15.4 HA VAL 104 - QD1 LEU 65 far 0 99 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.11 A): 2 out of 12 assignments used, quality = 0.95: HA LEU 62 + QD2 LEU 65 OK 92 95 98 99 2.2-4.9 147/2374=55, ~887=33, 4.9/1597=32, 2368/2.1=32...(24) HA ARG 66 + QD2 LEU 65 OK 45 99 45 100 4.1-6.1 3.0/947=51, 2431/2.1=39, 5.4/793=38, ~946=36...(19) HD3 PRO 112 - QD2 LEU 65 far 7 96 8 - 5.2-10.5 HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 6.3-13.0 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 7.0-18.8 HA2 GLY 110 - QD2 LEU 65 far 0 71 0 - 7.2-14.1 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 7.4-11.2 HA3 GLY 94 - QD2 LEU 365 far 0 99 0 - 7.4-57.3 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 8.1-10.6 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 8.2-55.6 HD2 PRO 97 - QD2 LEU 365 far 0 73 0 - 8.3-50.8 HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 8.7-56.1 Violated in 3 structures by 0.01 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.6-3.4 2.5/281=76, 2011=70, 1.8/2014=61, 775/779=47...(14) HB2 CYS 69 - QD2 LEU 65 far 7 96 8 - 3.9-8.5 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 7.5-12.8 HG2 MET 83 - QD2 LEU 65 far 0 87 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.85: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 1.9-3.2 3.1=100 HB3 LEU 62 + QD2 LEU 65 OK 32 95 35 97 3.5-6.8 3.1/2374=48, 3.0/2369=30, ~2361=26, ~8281=24...(19) HB3 LEU 89 - QD2 LEU 65 far 5 99 5 - 2.3-11.9 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 5.8-58.8 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 7.4-10.8 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 poor 16 81 28 72 2.9-6.4 2530/2404=23, 2487/2379=20, 166/793=16, 283/281=12...(12) QD2 LEU 87 - QD2 LEU 65 far 7 97 8 - 3.5-9.3 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 7.0-9.5 QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 8.1-30.5 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 9 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 89 - QD2 LEU 65 far 2 96 3 - 3.7-9.1 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 4.3-11.2 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 5.7-29.9 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.3-12.4 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 6.9-28.9 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.4-9.7 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 9.0-31.0 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QD2 LEU 65 OK 100 100 100 100 2.1-4.5 2361/2.1=69, 2375/2.1=49, 2366/3.1=37, 2315/2408=35...(27) QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 6.3-10.3 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 6.7-11.4 Violated in 15 structures by 0.31 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HG LEU 65 OK 98 98 100 100 2.8-5.1 8281/2.1=81, 2374/2.1=81, 2367/3.0=54, 2366/3.0=54...(17) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 6.8-11.0 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 7.5-14.3 Violated in 1 structures by 0.03 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 5 97 5 - 3.4-14.5 HB3 LEU 89 - HG LEU 365 far 0 97 0 - 6.4-89.4 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 7.3-14.1 HB3 LEU 93 - HG LEU 365 far 0 71 0 - 8.4-88.0 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 8.7-13.1 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 8 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 QB ARG 70 - HG LEU 65 far 0 65 0 - 6.8-10.7 HB2 LEU 93 - HG LEU 365 far 0 81 0 - 7.0-88.3 QB ARG 46 - HG LEU 65 far 0 65 0 - 7.5-11.8 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 7.6-12.8 HB2 GLU 53 - HG LEU 65 far 0 78 0 - 8.0-12.9 HB3 GLU 81 - HG LEU 65 far 0 96 0 - 8.8-22.3 HB3 GLN 101 - HG LEU 65 far 0 100 0 - 9.7-20.2 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 68 + HA LEU 65 OK 94 97 98 99 1.7-4.5 2485=95, 2.1/166=30, 306/2386=20, 2513/6.3=12...(13) Violated in 1 structures by 0.09 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.86: HA PHE 47 + QD2 LEU 65 OK 86 100 93 92 3.0-6.7 101/2404=69, 5.6/2405=42, 3.0/2359=28, 7.2/291=25...(7) HA3 GLY 57 - QD2 LEU 65 far 5 99 5 - 5.8-10.7 Violated in 10 structures by 0.31 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 2 out of 11 assignments used, quality = 1.00: HA ARG 66 + HG LEU 65 OK 99 99 100 100 2.7-6.3 ~946=59, ~947=54, ~943=51, 2431/2.1=50...(19) HA LEU 62 + HG LEU 65 OK 94 95 100 100 1.6-4.8 3.9/2375=69, 2369/2.1=64, ~887=55, 203/935=44...(19) HD3 PRO 112 - HG LEU 65 poor 19 96 20 - 5.4-13.0 HA GLU 113 - HG LEU 65 far 2 100 3 - 6.6-12.0 HA2 GLY 110 - HG LEU 65 far 0 71 0 - 7.5-15.9 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 8.1-15.8 HA3 GLY 94 - HG LEU 365 far 0 99 0 - 8.3-88.7 HD3 PRO 112 - HG LEU 365 far 0 96 0 - 8.6-86.8 HA GLU 113 - HG LEU 365 far 0 100 0 - 8.8-85.5 HD2 PRO 97 - HG LEU 65 far 0 73 0 - 9.4-22.1 HD3 PRO 58 - HG LEU 65 far 0 81 0 - 9.9-13.0 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 97 100 98 100 1.3-6.0 315=97, 2.2/302=84, 2405/3.1=80, 317/3.0=58...(24) H GLU 67 + HB3 LEU 65 OK 93 93 100 100 3.6-5.4 954=87, 210/943=70, 957/3.1=41, 952/6.2=39...(18) HH2 TRP 72 - HB3 LEU 65 far 2 73 3 - 5.8-15.0 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 6.5-12.9 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 2.1-3.6 4.0=96, 930/1.8=82, 935/3.0=62, 2400/3.1=56...(24) HE ARG 44 - HB3 LEU 65 far 0 98 0 - 8.3-16.0 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 = 1.00: H GLU 67 + HB2 LEU 65 OK 99 99 100 100 4.4-5.8 954/1.8=82, 210/4.2=75, 957/3.1=47, 952/6.2=46...(19) QE PHE 47 + HB2 LEU 65 OK 91 96 95 100 1.6-7.4 315/1.8=93, 2405/3.1=75, ~302=68, 317/3.0=58...(26) HH2 TRP 72 - HB2 LEU 65 far 2 89 3 - 5.6-15.4 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 7.1-13.0 Violated in 0 structures by 0.00 A. Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.1-3.6 4.0=95, 933/1.8=75, 935/3.0=62, 2400/3.1=56...(23) HE ARG 44 - HB2 LEU 65 far 0 98 0 - 6.8-15.5 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 2 81 3 - 6.5-17.1 QD PHE 92 + HA LEU 365 far 0 81 0 - 7.3-67.0 H LEU 96 + HA LEU 65 far 0 100 0 - 9.5-19.7 Violated in 20 structures by 2.57 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.93: QD PHE 47 + HA LEU 65 OK 93 98 95 100 1.6-6.0 2404/793=71, 302/3.0=66, 102=61, 2398/167=59...(14) Violated in 2 structures by 0.11 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.99: QE PHE 47 + HA LEU 65 OK 95 100 95 100 2.1-6.7 2.2/2386=75, 315/3.0=75, 2405/793=72, 317/3.7=48...(15) H GLU 67 + HA LEU 65 OK 82 83 100 100 2.9-4.6 210/3.6=63, 954/3.0=49, 952/5.4=40, 957/167=30...(21) HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 8.0-12.2 H TRP 72 - HA LEU 65 far 0 78 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.7-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.3-3.6 3.6=100 HE ARG 44 - HA LEU 65 far 0 85 0 - 7.2-14.4 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 2 out of 6 assignments used, quality = 0.99: H GLN 64 + HB2 LEU 65 OK 99 99 100 100 4.3-6.3 4.6/930=75, 208/4.2=52, 2390/1.8=52, 909/6.6=46...(17) H LEU 62 + HB2 LEU 65 OK 41 90 45 100 4.7-7.8 887/3.1=72, 888/2366=60, 3.0/2356=46, ~2369=33...(19) H LEU 93 - HB2 LEU 365 far 2 100 3 - 6.5-90.0 H LEU 93 - HB2 LEU 65 far 2 100 3 - 6.8-15.7 HE1 HIS 51 - HB2 LEU 65 far 0 78 0 - 7.9-14.5 H LEU 45 - HB2 LEU 65 far 0 71 0 - 8.8-13.5 Violated in 16 structures by 0.32 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.31 A): 2 out of 6 assignments used, quality = 1.00: H GLN 64 + HB3 LEU 65 OK 99 99 100 100 4.2-6.3 4.6/933=71, 2389/1.8=57, 208/943=55, 909/6.6=46...(16) H LEU 62 + HB3 LEU 65 OK 59 90 65 100 3.8-7.7 887/3.1=71, 4.4/2367=59, 3.0/2355=42, ~2356=34...(17) H LEU 93 - HB3 LEU 365 far 2 100 3 - 6.7-89.7 H LEU 93 - HB3 LEU 65 far 0 100 0 - 6.9-14.1 H LEU 45 - HB3 LEU 65 far 0 71 0 - 8.3-13.5 HE1 HIS 51 - HB3 LEU 65 far 0 78 0 - 8.8-14.9 Violated in 8 structures by 0.17 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 4 assignments used, quality = 0.99: QE PHE 47 + HG LEU 65 OK 95 100 95 100 1.5-7.0 2405/2.1=98, 315/3.0=88, ~2404=75, ~291=68...(19) H GLU 67 + HG LEU 65 OK 76 83 93 100 1.8-6.3 954/3.0=61, 210/5.0=56, 957/2.1=49, 956=39...(15) HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 7.2-13.6 H TRP 72 - HG LEU 65 far 0 78 0 - 9.2-12.5 Violated in 1 structures by 0.03 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.41 A): 2 out of 6 assignments used, quality = 1.00: H GLN 64 + HG LEU 65 OK 99 99 100 100 3.2-6.8 4.6/935=76, 80/283=52, 2389/3.0=50, 208/5.0=46...(17) H LEU 62 + HG LEU 65 OK 75 90 83 100 3.9-7.2 887/2.1=83, 4.4/2375=67, 3.6/8144=53, ~2369=42...(18) H LEU 93 - HG LEU 65 far 17 100 18 - 5.3-14.6 H LEU 93 - HG LEU 365 far 2 100 3 - 5.0-87.2 HE1 HIS 51 - HG LEU 65 far 0 78 0 - 8.0-12.7 H LEU 45 - HG LEU 65 far 0 71 0 - 9.6-13.5 Violated in 7 structures by 0.12 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 1.4-4.4 935=89, 2400/2.1=77, 2408/2.1=74, 930/3.0=66...(24) HE ARG 44 - HG LEU 65 far 0 95 0 - 8.4-16.7 Violated in 3 structures by 0.02 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 2 out of 14 assignments used, quality = 0.98: HA PHE 92 + QD1 LEU 65 OK 95 100 95 100 2.3-13.1 3230=95, 3229/2.1=43, 3.0/2401=41, 3.7/2395=40...(25) HA PRO 112 + QD1 LEU 65 OK 59 98 63 96 3.2-9.9 3744=60, 2.3/3793=31, 3746/2361=28, 2.3/3795=23...(14) HA GLN 91 - QD1 LEU 65 far 15 85 18 - 3.6-10.6 HA PHE 92 - QD1 LEU 365 far 5 100 5 - 2.9-57.0 HB3 SER 111 - QD1 LEU 65 far 2 100 3 - 4.6-9.2 HA GLN 91 - QD1 LEU 365 far 2 85 3 - 4.8-55.9 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 5.5-55.4 HA GLN 71 - QD1 LEU 65 far 0 97 0 - 7.0-11.7 HD2 PRO 75 - QD1 LEU 65 far 0 97 0 - 7.8-13.1 HA GLN 105 - QD1 LEU 65 far 0 92 0 - 8.0-12.4 HB3 SER 79 - QD1 LEU 365 far 0 99 0 - 8.2-58.2 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 8.6-10.9 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 8.8-55.7 HA GLN 105 - QD1 LEU 365 far 0 92 0 - 9.5-54.3 Violated in 6 structures by 0.41 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.82: QD PHE 92 + QD1 LEU 65 OK 82 92 90 100 2.0-11.1 3.7/3230=47, 2402/2.1=45, 149=40, 147/2361=38...(25) QD PHE 92 - QD1 LEU 365 far 5 92 5 - 2.7-38.6 H LEU 96 - QD1 LEU 65 far 0 100 0 - 5.3-13.2 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 6.0-9.6 H LEU 96 - QD1 LEU 365 far 0 100 0 - 6.4-54.8 HE22 GLN 59 - QD1 LEU 365 far 0 85 0 - 9.8-51.1 Violated in 3 structures by 0.43 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 1.8-4.3 284=100, 281/2.1=80, 2.2/271=63, 283/2.1=53...(19) QE PHE 92 + QD1 LEU 65 OK 58 76 78 99 3.3-11.4 2.2/2395=72, 164=36, 166/2361=34, ~2402=31...(20) HD2 HIS 51 - QD1 LEU 65 far 2 97 3 - 4.9-9.3 QE PHE 92 - QD1 LEU 365 far 2 76 3 - 4.7-37.1 Violated in 7 structures by 0.07 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 1.6-4.3 2405/2.1=78, 2.2/2398=67, 318=62, 315/3.1=59...(28) H GLU 67 + QD1 LEU 65 OK 65 83 80 98 2.2-5.9 210/946=43, 954/3.1=37, 957=29, 3.6/2431=28...(19) HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 6.2-11.0 H TRP 72 - QD1 LEU 65 far 0 78 0 - 6.4-11.1 Violated in 1 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 47 + QD1 LEU 65 OK 98 98 100 100 2.8-4.8 2404/2.1=83, 304=69, 302/3.1=57, ~2405=51...(20) HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 6.9-11.1 HE21 GLN 105 - QD1 LEU 365 far 0 100 0 - 8.9-55.8 Violated in 10 structures by 0.15 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 6 assignments used, quality = 1.00: H GLN 64 + QD1 LEU 65 OK 91 99 93 100 2.6-5.8 201/936=52, 80/284=49, 180/906=43, 208/946=36...(24) H LEU 62 + QD1 LEU 65 OK 88 90 98 100 3.3-5.8 887=71, 3.6/1598=62, 888/2361=54, 884/2280=46...(27) H LEU 93 + QD1 LEU 65 OK 85 100 85 100 4.4-10.4 3.6/3230=68, 421/2401=55, 4.6/2395=51, 1173/2361=41...(16) H LEU 93 - QD1 LEU 365 far 5 100 5 - 4.4-56.7 HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 7.0-10.7 H LEU 45 - QD1 LEU 65 far 0 71 0 - 7.6-11.3 Violated in 2 structures by 0.02 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 1.7-4.2 936=88, 935/2.1=71, 2408/2.1=68, 3.0/167=62...(27) HE ARG 44 - QD1 LEU 65 far 0 95 0 - 7.6-13.5 Violated in 3 structures by 0.02 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.94: H PHE 92 + QD1 LEU 65 OK 94 99 95 100 2.2-11.4 1170=75, 3.0/3230=74, 1171/2.1=64, 4.5/2395=48...(20) H PHE 92 - QD1 LEU 365 far 5 99 5 - 2.0-57.7 Violated in 1 structures by 0.37 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.83: QD PHE 92 + QD2 LEU 65 OK 83 92 90 100 3.0-12.9 2395/2.1=84, 147/2374=52, 3.7/3229=48, 4.5/1171=39...(22) H LEU 96 - QD2 LEU 65 poor 17 100 25 69 4.3-15.3 3.6/1711=53, 3239/3229=17, 424/1171=8, 3244/2360=6...(6) QD PHE 92 - QD2 LEU 365 far 5 92 5 - 4.1-38.9 H LEU 96 - QD2 LEU 365 far 0 100 0 - 6.3-54.4 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 8.0-11.3 Violated in 14 structures by 0.87 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 1.6-2.6 281=100, 284/2.1=76, 2.5/2370=65, 2.2/272=62...(22) QE PHE 92 - QD2 LEU 65 poor 15 76 20 - 4.6-13.0 HD2 HIS 51 - QD2 LEU 65 far 5 97 5 - 5.2-8.2 QE PHE 92 - QD2 LEU 365 far 0 76 0 - 5.9-37.4 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 47 + QD2 LEU 65 OK 96 98 98 100 1.7-4.3 303=87, 2.2/2405=65, 2398/2.1=57, 302/3.1=44...(21) HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 7.6-12.5 HE21 GLN 105 - QD2 LEU 365 far 0 100 0 - 8.9-54.2 Violated in 5 structures by 0.11 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.97: QE PHE 47 + QD2 LEU 65 OK 97 100 98 100 1.8-4.6 319=88, 2.2/2404=70, 2.2/291=58, 315/3.1=51...(28) H GLU 67 - QD2 LEU 65 far 14 83 18 - 3.5-6.2 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 6.6-11.1 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.0-11.3 Violated in 2 structures by 0.06 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 3 out of 6 assignments used, quality = 1.00: H HIS 51 + QD2 LEU 65 OK 90 90 100 100 2.5-5.5 4.5/281=80, 4.6/2370=72, 3.6/2035=70, 4.5/779=67...(8) H ALA 63 + QD2 LEU 65 OK 87 95 93 100 4.7-7.1 906/2.1=82, 2311/2374=73, 202/937=72, 3.6/2369=55...(13) H GLU 90 + QD2 LEU 65 OK 72 99 73 99 1.2-12.1 402/2405=72, 403/1153=70, 406/1171=55, 6.2/3217=43...(7) H GLU 90 - QD2 LEU 365 far 2 99 3 - 5.3-59.5 H THR 56 - QD2 LEU 65 far 0 71 0 - 8.4-10.3 H ALA 117 - QD2 LEU 65 far 0 85 0 - 8.4-12.1 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 6 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 100 100 100 100 2.9-6.4 201/937=65, 80/281=63, 6.3/793=46, 208/947=45...(23) H LEU 62 + QD2 LEU 65 OK 88 98 90 100 3.5-6.6 887/2.1=86, 888/2374=77, 882/1597=70, 3.0/2369=57...(25) H LEU 93 + QD2 LEU 65 OK 80 100 80 100 4.1-12.7 3.6/3229=73, 421/1171=70, 441/2405=63, 1173/2374=60...(14) H LEU 93 - QD2 LEU 365 far 5 100 5 - 5.4-56.9 HE1 HIS 51 - QD2 LEU 65 far 5 60 8 - 6.0-9.7 H LEU 45 - QD2 LEU 65 far 0 87 0 - 7.4-10.8 Violated in 1 structures by 0.02 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 1.9-4.4 937=88, 2400/2.1=75, 935/2.1=74, 3.0/793=72...(24) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 7.1-12.7 Violated in 3 structures by 0.04 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.94: H PHE 92 + QD2 LEU 65 OK 94 99 95 100 1.9-13.9 1171=99, 2401/2.1=95, 3.0/3229=81, 413/1153=70...(22) H PHE 92 - QD2 LEU 365 far 5 99 5 - 2.9-58.9 Violated in 1 structures by 0.43 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 1.9-2.1 2.1=100 HB3 PRO 109 - QG ARG 66 far 2 63 3 - 4.0-15.3 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 4.8-17.0 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 6.6-13.4 HG2 GLN 91 - QG ARG 366 far 0 83 0 - 6.8-68.1 HG LEU 96 - QG ARG 66 far 0 90 0 - 7.9-15.0 HB2 LYS 80 - QG ARG 366 far 0 92 0 - 9.1-71.3 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 = 0.95: QG2 VAL 88 + QG ARG 66 OK 95 100 95 100 1.9-11.9 3144=98, 2425/2.1=82, 2429/3.4=69, 2.1/2412=63...(23) QG2 VAL 88 - QG ARG 366 far 5 100 5 - 3.8-39.4 QG1 VAL 119 - QG ARG 66 far 0 78 0 - 6.3-11.7 Violated in 3 structures by 0.42 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 14 assignments used, quality = 0.95: QG1 VAL 88 + QG ARG 66 OK 95 100 95 100 1.4-12.1 3147/2.1=98, 2.1/3144=93, 8198=70, 945/942=65...(25) QG1 VAL 88 - QG ARG 366 far 5 100 5 - 2.4-41.5 QD2 LEU 86 - QG ARG 66 far 2 92 3 - 6.1-10.9 QG2 VAL 77 - QG ARG 366 far 2 85 3 - 5.7-35.7 QG2 VAL 77 - QG ARG 66 far 2 85 3 - 6.0-12.8 QD2 LEU 86 - QG ARG 366 far 0 92 0 - 6.5-37.9 QG1 VAL 77 - QG ARG 366 far 0 100 0 - 6.7-34.6 HB3 LEU 96 - QG ARG 66 far 0 92 0 - 7.0-15.9 QD1 LEU 118 - QG ARG 66 far 0 65 0 - 7.0-13.0 QG1 VAL 77 - QG ARG 66 far 0 100 0 - 7.0-14.6 QD1 ILE 100 - QG ARG 66 far 0 71 0 - 7.3-16.3 QD2 LEU 118 - QG ARG 66 far 0 97 0 - 7.5-13.4 QG2 ILE 100 - QG ARG 66 far 0 100 0 - 9.8-18.1 Violated in 7 structures by 0.48 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + QG ARG 66 OK 100 100 100 100 2.4-5.6 946/942=77, 8283=62, 2427/2.1=55, 167/6.1=50...(22) QD1 LEU 87 + QG ARG 66 OK 42 96 48 92 3.3-9.9 ~8226=55, 6.6/3144=44, 6.6/2412=39, 8273/3.4=30...(7) QD1 LEU 84 + QG ARG 66 OK 35 96 85 43 2.5-12.3 2427/2.1=20, 2431/3.4=18, 957/4.5=13 QD2 LEU 89 - QG ARG 66 poor 19 93 30 68 3.1-10.0 6.5/3144=45, 6.5/2412=40, 3233/3235=3 ?HB3 LEU 73 - QG ARG 66 far 10 96 10 - 6.3-12.1 QD1 LEU 84 - QG ARG 366 far 2 96 3 - 6.8-38.6 QD1 LEU 87 - QG ARG 366 far 0 96 0 - 7.0-36.3 QD2 LEU 89 - QG ARG 366 far 0 93 0 - 8.7-38.5 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 5 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 PHE 92 - QG ARG 66 poor 11 97 28 42 3.9-13.7 3233/8283=21, 3235=10, 3236/7.2=6, 308/2432=6...(6) HB3 PHE 47 - QG ARG 66 far 0 99 0 - 7.1-9.7 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 7.5-68.2 HD2 ARG 78 - QG ARG 366 far 0 78 0 - 8.4-64.6 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 6 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PHE 92 - QG ARG 66 far 7 97 8 - 4.5-12.7 HA CYS 69 - QG ARG 66 far 4 73 5 - 5.7-9.0 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 6.4-18.6 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 8.0-68.0 HD2 ARG 78 - QG ARG 366 far 0 60 0 - 8.4-64.6 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 4 out of 13 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.3-3.3 3.4=100 HA LEU 62 + QG ARG 66 OK 45 78 68 84 2.0-7.1 211/942=27, 4.8/2418=21, 185/2.1=18, 2369/6.7=15...(15) HD3 PRO 112 + QG ARG 66 OK 23 100 35 67 4.2-13.6 8202/2412=23, 8234/3144=21, 185/2.1=12, ~3780=12...(12) HA GLU 113 + QG ARG 66 OK 22 100 48 46 2.1-14.5 3845/2412=18, 185/2.1=12, 1289/2.5=10, 1290/2.5=9 HA LYS 80 - QG ARG 66 far 7 95 8 - 4.9-15.5 HA2 GLY 110 - QG ARG 66 far 2 90 3 - 4.6-14.8 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 8.1-68.3 HD3 PRO 58 - QG ARG 66 far 0 96 0 - 8.4-12.6 HA LYS 80 - QG ARG 366 far 0 95 0 - 8.9-69.0 HA VAL 104 - QG ARG 66 far 0 99 0 - 9.3-18.4 HD2 PRO 97 - QG ARG 66 far 0 92 0 - 9.6-18.6 HA GLU 54 - QG ARG 66 far 0 63 0 - 9.8-15.1 HA GLU 113 - QG ARG 366 far 0 100 0 - 9.8-66.0 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 2 out of 7 assignments used, quality = 0.99: HA ALA 63 + QG ARG 66 OK 98 100 100 98 1.8-5.2 2319/942=70, 2422/2.5=56, 2421/2.5=55, 214/4.5=28...(10) HA GLN 64 + QG ARG 66 OK 58 76 85 90 3.1-7.4 6.8/942=36, 214/4.5=34, 6.5/8283=24, 2421/2.5=20...(11) HA GLU 85 - QG ARG 66 poor 15 73 20 - 3.5-14.0 HA GLU 114 - QG ARG 66 far 15 97 15 - 5.5-14.7 HA TYR 52 - QG ARG 66 far 5 100 5 - 6.0-11.1 HA GLU 85 - QG ARG 366 far 2 73 3 - 4.1-69.8 HD2 PRO 58 - QG ARG 66 far 0 99 0 - 8.7-13.1 Violated in 1 structures by 0.01 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 11 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.9-3.3 3.2=100 HB2 LYS 80 - HD2 ARG 378 far 0 60 0 - 4.9-91.7 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 5.4-13.6 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 6.1-11.0 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 6.2-17.6 HB3 PRO 109 - HD3 ARG 66 far 0 63 0 - 6.8-16.6 HB3 PRO 109 - HD2 ARG 78 far 0 37 0 - 7.7-21.7 HG LEU 96 - HD3 ARG 66 far 0 90 0 - 8.3-16.9 QB ARG 66 - HD2 ARG 378 far 0 70 0 - 8.5-65.6 HB3 PRO 109 - HD2 ARG 378 far 0 37 0 - 8.5-75.8 QB ARG 66 - HD2 ARG 78 far 0 70 0 - 9.0-15.8 Violated in 2 structures by 0.01 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 14 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 74 - HD2 ARG 78 far 9 68 13 - 3.5-13.4 ?HB3 LEU 73 - HD2 ARG 78 far 4 28 15 - 3.0-14.8 HG2 LYS 80 - HD3 ARG 66 far 2 60 3 - 4.8-19.9 HG2 LYS 80 - HD2 ARG 378 far 0 35 0 - 5.3-91.5 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 6.3-13.7 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 7.4-11.9 QG ARG 48 - HD3 ARG 66 far 0 71 0 - 7.8-15.0 QG ARG 48 - HD3 ARG 366 far 0 71 0 - 7.9-62.7 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 8.3-12.6 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 8.3-17.1 QG ARG 66 - HD2 ARG 378 far 0 71 0 - 8.4-64.6 QB ALA 43 - HD2 ARG 78 far 0 58 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 2 out of 11 assignments used, quality = 0.97: HA ALA 63 + HD3 ARG 66 OK 95 100 100 95 1.7-6.1 2422/1.8=60, 2319/2439=47, 2418/2.5=42, 5.9/8212=20...(11) HA GLN 64 + HD3 ARG 66 OK 34 87 48 83 2.4-8.2 6.8/2439=30, 2418/2.5=25, 214/6.0=23, 2422/1.8=21...(10) HA ARG 74 - HD2 ARG 78 poor 10 34 30 - 3.3-13.1 HA GLU 114 - HD3 ARG 66 far 7 92 8 - 5.2-16.3 HA GLU 85 - HD3 ARG 66 far 5 60 8 - 5.3-15.1 HA TYR 52 - HD3 ARG 66 far 2 100 3 - 5.1-13.4 HA GLU 85 - HD3 ARG 366 far 2 60 3 - 3.8-91.1 HA GLU 85 - HD2 ARG 78 far 1 35 3 - 5.7-15.3 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 7.5-18.8 HA GLU 114 - HD2 ARG 78 far 0 60 0 - 8.1-21.7 HD2 PRO 58 - HD3 ARG 66 far 0 97 0 - 9.4-14.9 Violated in 4 structures by 0.13 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 2 out of 11 assignments used, quality = 0.95: HA ALA 63 + HD2 ARG 66 OK 93 100 98 96 1.8-5.9 2421/1.8=58, 2319/940=53, 2418/2.5=42, 214/949=23...(11) HA GLN 64 + HD2 ARG 66 OK 32 87 45 82 3.3-7.6 6.8/2441=29, 214/949=28, 2418/2.5=25, 2421/1.8=21...(11) HA ARG 74 - HD2 ARG 78 poor 8 32 25 - 3.3-13.1 HA GLU 85 - HD2 ARG 66 far 5 60 8 - 4.5-14.4 HA TYR 52 - HD2 ARG 66 far 2 100 3 - 6.2-13.4 HA GLU 114 - HD2 ARG 66 far 2 92 3 - 6.3-17.0 HA GLU 85 - HD2 ARG 366 far 2 60 3 - 4.6-92.2 HA GLU 85 - HD2 ARG 78 far 1 34 3 - 5.7-15.3 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 6.5-18.0 HA GLU 114 - HD2 ARG 78 far 0 57 0 - 8.1-21.7 HD2 PRO 58 - HD2 ARG 66 far 0 97 0 - 9.7-15.9 Violated in 2 structures by 0.02 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 12 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.9-3.2 3.2=100 HB2 LYS 80 - HD2 ARG 378 far 1 57 3 - 4.9-91.7 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 5.1-18.2 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 5.5-12.6 HB3 PRO 109 - HD2 ARG 66 far 0 63 0 - 5.8-16.9 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 6.1-11.0 HB3 PRO 109 - HD2 ARG 78 far 0 36 0 - 7.7-21.7 QB ARG 66 - HD2 ARG 378 far 0 68 0 - 8.5-65.6 HB3 PRO 109 - HD2 ARG 378 far 0 36 0 - 8.5-75.8 QB ARG 66 - HD2 ARG 78 far 0 68 0 - 9.0-15.8 HG LEU 96 - HD2 ARG 66 far 0 90 0 - 9.2-16.4 HG2 GLN 91 - HD2 ARG 366 far 0 83 0 - 9.7-87.3 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 14 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 74 - HD2 ARG 78 far 7 66 10 - 3.5-13.4 ?HB3 LEU 73 - HD2 ARG 78 far 4 27 15 - 3.0-14.8 HG2 LYS 80 - HD2 ARG 66 far 2 60 3 - 4.3-20.5 HG2 LYS 80 - HD2 ARG 378 far 0 34 0 - 5.3-91.5 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 6.8-12.5 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 7.1-12.7 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 7.2-17.0 QG ARG 48 - HD2 ARG 366 far 0 71 0 - 7.7-62.8 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 8.3-12.6 QG ARG 66 - HD2 ARG 378 far 0 68 0 - 8.4-64.6 QG ARG 48 - HD2 ARG 66 far 0 71 0 - 9.1-15.4 QB ALA 43 - HD2 ARG 78 far 0 56 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.95: QG2 VAL 88 + QB ARG 66 OK 95 100 95 100 1.6-10.7 2.1/3147=82, 3144/2.1=75, 2429/2.5=70, 944/941=55...(26) QG2 VAL 88 - QB ARG 366 far 5 100 5 - 2.6-40.1 QG1 VAL 119 - QB ARG 66 far 0 78 0 - 6.7-11.4 Violated in 4 structures by 0.38 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 13 assignments used, quality = 0.95: QG1 VAL 88 + QB ARG 66 OK 95 100 95 100 1.7-11.2 3147=100, 2.1/2425=72, 8198/2.1=60, 945/941=55...(29) QG1 VAL 88 - QB ARG 366 far 5 100 5 - 1.7-41.2 QD2 LEU 86 - QB ARG 366 far 2 92 3 - 4.8-38.7 QG2 VAL 77 - QB ARG 366 far 2 85 3 - 5.0-36.5 QG1 VAL 77 - QB ARG 366 far 0 100 0 - 5.4-35.5 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 5.6-10.2 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 7.1-11.8 QG1 VAL 77 - QB ARG 66 far 0 100 0 - 7.6-13.6 QD1 LEU 118 - QB ARG 66 far 0 65 0 - 7.7-12.9 QD2 LEU 118 - QB ARG 66 far 0 97 0 - 7.7-12.8 QD1 ILE 100 - QB ARG 66 far 0 71 0 - 8.6-16.4 HB3 LEU 96 - QB ARG 66 far 0 92 0 - 8.6-16.4 Violated in 1 structures by 0.37 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + QB ARG 66 OK 100 100 100 100 2.4-5.4 946/941=66, 8283/2.1=50, 167/5.4=41, 2431/2.5=40...(22) QD1 LEU 84 + QB ARG 66 OK 35 96 75 49 1.7-10.7 2431/2.5=17, 8323/8.0=16, 957/952=11, 2413/2.1=10 QD1 LEU 87 + QB ARG 66 OK 33 96 38 91 1.7-8.8 ~8226=47, 5.0/2448=37, 6.6/3147=29, 6.6/2425=28...(9) QD2 LEU 89 - QB ARG 66 poor 19 93 20 - 1.7-8.5 QD1 LEU 84 - QB ARG 366 far 2 96 3 - 5.0-39.4 QD1 LEU 87 - QB ARG 366 far 0 96 0 - 6.1-37.0 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 7.7-37.9 Violated in 0 structures by 0.00 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-3.3 3.2=100 HB3 PHE 92 - QB ARG 66 far 15 97 15 - 4.5-13.3 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 7.0-9.3 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 8.1-67.5 HD2 ARG 78 - QB ARG 366 far 0 78 0 - 8.5-65.6 HD2 ARG 78 - QB ARG 66 far 0 78 0 - 9.0-15.8 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 9 assignments used, quality = 0.95: QG2 VAL 88 + HA ARG 66 OK 95 100 95 100 1.7-12.7 8234=60, 2425/2.5=52, 944/3.0=45, 3144/3.4=45...(30) QG2 VAL 88 - HA ARG 366 far 5 100 5 - 1.8-57.9 QG2 VAL 88 - HA GLU 113 far 1 57 3 - 4.1-9.2 QG1 VAL 119 - HA GLU 413 far 0 38 0 - 5.5-55.9 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 5.6-8.6 QG1 VAL 119 - HA ARG 66 far 0 78 0 - 8.6-12.6 QG2 VAL 88 - HA GLU 413 far 0 57 0 - 9.8-53.0 Violated in 2 structures by 0.49 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 2 out of 26 assignments used, quality = 0.96: QG1 VAL 88 + HA ARG 66 OK 95 100 95 100 1.5-12.8 2.1/2429=86, 3147/2.5=83, 945/3.0=62, 8198/3.4=50...(31) QG1 VAL 88 + HA GLU 113 OK 22 58 40 95 4.4-8.0 3796/4.9=39, 3794/4.9=38, 3743/5.3=32, 3777/6.2=27...(14) QG1 VAL 88 - HA ARG 366 far 5 100 5 - 1.8-57.0 ?HB3 LEU 73 - HA ARG 66 far 2 100 3 - 5.5-10.3 QD2 LEU 86 - HA ARG 66 far 2 92 3 - 5.5-9.9 QD2 LEU 118 - HA GLU 413 far 1 53 3 - 5.3-54.3 QD2 LEU 86 - HA GLU 413 far 1 48 3 - 5.0-51.4 QD2 LEU 86 - HA ARG 366 far 0 92 0 - 6.2-57.2 QG1 VAL 77 - HA GLU 113 far 0 58 0 - 6.4-18.1 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 6.4-9.2 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.4-9.2 QG2 VAL 77 - HA GLU 113 far 0 43 0 - 6.6-16.9 QD1 LEU 118 - HA GLU 413 far 0 31 0 - 6.9-54.9 QG2 VAL 77 - HA ARG 366 far 0 85 0 - 7.5-54.7 QD1 ILE 100 - HA GLU 113 far 0 34 0 - 7.7-11.8 QG1 VAL 77 - HA ARG 366 far 0 100 0 - 7.7-53.5 QD2 LEU 86 - HA GLU 113 far 0 48 0 - 7.8-14.1 QG1 VAL 77 - HA ARG 66 far 0 100 0 - 8.1-14.7 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 8.3-13.2 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 8.5-14.2 QG1 VAL 88 - HA GLU 413 far 0 58 0 - 8.5-55.4 QG2 VAL 77 - HA GLU 413 far 0 43 0 - 8.6-49.0 HB3 LEU 96 - HA GLU 113 far 0 48 0 - 9.0-13.5 HB3 LEU 96 - HA GLU 413 far 0 48 0 - 9.4-89.1 QG1 VAL 77 - HA GLU 413 far 0 58 0 - 9.9-47.8 Violated in 2 structures by 0.08 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 3 out of 17 assignments used, quality = 0.99: QD1 LEU 65 + HA ARG 66 OK 97 100 98 100 2.4-5.4 946/3.0=56, 2368=36, 2427/2.5=34, 167/5.4=33...(27) QD1 LEU 87 + HA ARG 66 OK 49 96 55 93 1.7-10.2 2.1/8226=67, 8273=28, 6.6/2429=22, 6.6/2430=17...(14) QD1 LEU 84 + HA ARG 66 OK 41 96 65 66 2.3-12.3 3109/8226=16, 3002/2546=16, 2997/8279=14, 2427/2.5=12...(10) QD1 LEU 65 - HA GLU 113 far 10 58 18 - 5.1-10.0 QD2 LEU 89 - HA GLU 113 far 6 49 13 - 4.8-10.0 QD2 LEU 89 - HA ARG 66 far 5 93 5 - 2.5-9.2 QD1 LEU 87 - HA ARG 366 far 2 96 3 - 5.1-55.3 QD1 LEU 84 - HA ARG 366 far 2 96 3 - 5.2-57.9 QD1 LEU 84 - HA GLU 113 far 1 51 3 - 5.1-12.5 QD2 LEU 89 - HA GLU 413 far 1 49 3 - 3.8-58.0 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 5.8-55.2 QD1 LEU 87 - HA GLU 413 far 0 51 0 - 6.9-49.5 QD2 LEU 89 - HA ARG 366 far 0 93 0 - 7.5-53.3 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 7.6-13.3 QD1 LEU 84 - HA GLU 413 far 0 51 0 - 8.9-52.2 Violated in 5 structures by 0.06 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 7 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.8-4.4 4.5=100 QE PHE 47 + QG ARG 66 OK 67 87 78 99 3.8-8.0 316/3144=66, 2762/2412=32, 2438/3.4=30, 319/6.7=29...(18) HH2 TRP 72 - QG ARG 66 far 0 97 0 - 7.4-13.0 HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 7.6-12.5 HH2 TRP 72 - QG ARG 366 far 0 97 0 - 8.3-62.3 QE PHE 47 - QG ARG 366 far 0 87 0 - 9.1-48.0 HZ2 TRP 72 - QG ARG 366 far 0 78 0 - 10.0-61.4 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD3 ARG 66 far 2 89 3 - 6.5-11.1 Violated in 20 structures by 4.03 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 2 out of 7 assignments used, quality = 0.99: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 1.9-5.7 952/3.2=95, 949/1.8=93, 6.0=75, 210/2439=72...(18) QE PHE 47 + HD3 ARG 66 OK 25 63 45 90 3.6-10.2 2432/2.5=31, 2437/3.2=25, 2438/5.3=24, 209/2439=23...(13) HH2 TRP 72 - HD2 ARG 78 far 9 71 13 - 5.2-18.6 HH2 TRP 72 - HD3 ARG 366 far 0 100 0 - 7.2-82.7 QE PHE 47 - HD2 ARG 78 far 0 37 0 - 8.7-16.9 QE PHE 47 - HD3 ARG 366 far 0 63 0 - 8.7-66.7 HH2 TRP 72 - HD3 ARG 66 far 0 100 0 - 9.0-16.1 Violated in 1 structures by 0.00 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD2 ARG 66 far 0 89 0 - 7.3-11.1 Violated in 20 structures by 3.78 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 2 out of 10 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 2.2-5.4 952/3.2=96, 949=89, 210/940=74, 2434/1.8=65...(19) QE PHE 47 + HD2 ARG 66 OK 31 76 45 92 2.6-9.4 2432/2.5=32, 2437/3.2=26, 2438/5.3=24, 209/940=23...(14) HH2 TRP 72 - HD2 ARG 78 far 8 66 13 - 5.2-18.6 HZ2 TRP 72 - HD2 ARG 78 far 2 37 5 - 6.0-19.1 HH2 TRP 72 - HD2 ARG 366 far 0 99 0 - 7.5-83.8 HZ2 TRP 72 - HD2 ARG 66 far 0 65 0 - 7.7-16.3 QE PHE 47 - HD2 ARG 366 far 0 76 0 - 8.0-67.6 HH2 TRP 72 - HD2 ARG 66 far 0 99 0 - 8.1-16.0 QE PHE 47 - HD2 ARG 78 far 0 44 0 - 8.7-16.9 HZ2 TRP 72 - HD2 ARG 366 far 0 65 0 - 9.1-82.8 Violated in 0 structures by 0.00 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 2 out of 7 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 2.5-3.9 3.8=100 QE PHE 47 + QB ARG 66 OK 40 76 55 95 2.9-7.4 316/2425=35, 2438/2.5=23, 2762/3147=22, 209/941=21...(19) HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 5.6-12.4 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 5.8-12.4 HH2 TRP 72 - QB ARG 366 far 0 99 0 - 6.7-63.2 QE PHE 47 - QB ARG 366 far 0 76 0 - 8.4-48.8 HZ2 TRP 72 - QB ARG 366 far 0 65 0 - 8.5-62.4 Violated in 1 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 2 out of 10 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 2.6-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 71 76 95 99 1.6-6.3 316/2429=47, 311/2541=35, 2.2/103=33, 209/3.0=25...(23) HH2 TRP 72 - HA ARG 66 far 7 99 8 - 5.5-12.1 H GLU 67 - HA GLU 113 far 3 57 5 - 5.8-15.8 QE PHE 47 - HA GLU 113 far 1 37 3 - 5.9-14.0 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 6.0-11.6 HH2 TRP 72 - HA GLU 413 far 0 56 0 - 8.0-78.0 HZ2 TRP 72 - HA GLU 413 far 0 31 0 - 8.9-77.1 HH2 TRP 72 - HA ARG 366 far 0 99 0 - 9.0-85.1 QE PHE 47 - HA GLU 413 far 0 37 0 - 9.5-63.3 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.6-4.9 940/1.8=92, 941/3.2=91, 942/2.5=90, 6.3=43...(18) H GLU 81 - HD2 ARG 78 far 6 39 15 - 4.4-10.1 H GLU 81 - HD3 ARG 66 far 0 65 0 - 6.9-18.8 H GLU 81 - HD2 ARG 378 far 0 39 0 - 7.7-89.9 Violated in 2 structures by 0.02 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 3 assignments used, quality = 0.00: H VAL 88 + HD3 ARG 66 far 4 57 8 - 4.7-12.2 H VAL 88 + HD3 ARG 366 far 0 57 0 - 6.8-87.9 H VAL 88 + HD2 ARG 78 far 0 34 0 - 8.9-16.2 Violated in 19 structures by 3.43 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 1.3-4.7 941/3.2=92, 942/2.5=91, 940=85, 2439/1.8=84...(20) H GLU 81 - HD2 ARG 78 far 7 46 15 - 4.4-10.1 H GLU 81 - HD2 ARG 66 far 0 78 0 - 6.8-19.0 H GLU 81 - HD2 ARG 378 far 0 46 0 - 7.7-89.9 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 3 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.7-3.8 4.3=100 H GLU 81 - QG ARG 66 far 0 78 0 - 6.0-17.7 H GLU 81 - QG ARG 366 far 0 78 0 - 7.9-70.7 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 2.3-2.9 3.0=100 H ARG 66 - HA GLU 113 far 4 53 8 - 5.1-13.4 H GLU 81 - HA GLU 113 far 0 38 0 - 7.1-17.8 H GLU 81 - HA ARG 66 far 0 78 0 - 7.6-17.1 H ARG 66 - HA GLU 413 far 0 53 0 - 9.6-86.3 H GLU 81 - HA GLU 413 far 0 38 0 - 9.6-87.6 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.09 A): 2 out of 11 assignments used, quality = 0.98: H LEU 68 + HA ARG 66 OK 96 99 100 97 3.3-5.3 217/3.6=60, 6.5=25, 973/5.3=23, 6.6/2541=21...(18) H ALA 116 + HA GLU 113 OK 45 48 95 99 3.2-6.2 2.9/1623=49, 634/2.9=42, 975=41, 533/575=40...(17) H LEU 89 - HA ARG 66 far 9 95 10 - 3.3-13.5 H ALA 116 - HA GLU 413 far 2 48 5 - 2.0-89.3 H LEU 89 - HA GLU 113 far 0 50 0 - 5.9-10.6 H LEU 89 - HA ARG 366 far 0 95 0 - 6.1-88.1 H SER 79 - HA GLU 413 far 0 41 0 - 6.3-83.7 H SER 79 - HA ARG 366 far 0 83 0 - 7.0-90.7 H LEU 68 - HA GLU 113 far 0 55 0 - 7.1-15.9 H LEU 89 - HA GLU 413 far 0 50 0 - 7.5-85.8 H ALA 116 - HA ARG 66 far 0 92 0 - 7.6-12.3 Violated in 3 structures by 0.04 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.0-3.0 3.3=100 H GLU 81 - QB ARG 66 far 0 78 0 - 5.5-15.6 H GLU 81 - QB ARG 366 far 0 78 0 - 9.3-71.7 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.35: H VAL 88 + QB ARG 66 OK 35 57 63 97 3.8-10.2 3167/3147=80, 4.0/2425=71, 3.0/3139=34, 5.0/2427=10...(8) H VAL 88 - QB ARG 366 far 3 57 5 - 3.8-67.8 Violated in 19 structures by 1.65 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 7 assignments used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 85 - HG3 GLU 367 far 0 92 0 - 6.8-94.7 HG3 GLU 60 - HG3 GLU 67 far 0 81 0 - 8.9-13.8 QG GLN 105 - HG3 GLU 67 far 0 71 0 - 8.9-22.7 HG2 GLU 85 - HG3 GLU 67 far 0 92 0 - 9.0-19.3 HB2 PRO 58 - HG3 GLU 67 far 0 87 0 - 9.3-16.8 HG2 GLN 101 - HG3 GLU 67 far 0 100 0 - 9.5-23.0 Violated in 0 structures by 0.00 A. Peak 2450 from c13no.peaks (2.12, 2.25, 35.40 ppm; 2.87 A): 1 out of 10 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLN 64 - HG3 GLU 67 far 4 85 5 - 4.1-7.9 QB GLN 71 - HG3 GLU 67 far 2 85 3 - 4.2-10.7 QG GLU 90 - HG3 GLU 67 far 0 87 0 - 5.9-17.5 HG3 PRO 40 - HG3 GLU 67 far 0 97 0 - 6.2-17.7 HB2 PRO 112 - HG3 GLU 67 far 0 73 0 - 6.3-19.3 QB GLU 85 - HG3 GLU 67 far 0 100 0 - 6.7-16.2 QB GLU 85 - HG3 GLU 367 far 0 100 0 - 6.9-72.0 QB GLN 59 - HG3 GLU 67 far 0 96 0 - 9.8-13.5 HG3 MET 83 - HG3 GLU 67 far 0 63 0 - 10.0-17.4 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 1.9-5.9 2463/2.5=69, 2457/1.8=66, 281/268=61, 282/270=59...(14) HG LEU 65 - HG3 GLU 67 far 15 100 15 - 2.0-9.4 QD2 LEU 87 - HG3 GLU 67 far 7 71 10 - 5.3-12.5 QG2 VAL 119 - HG3 GLU 67 far 0 99 0 - 9.7-17.4 Violated in 5 structures by 0.12 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.84: HG2 GLN 71 + HG3 GLU 67 OK 84 99 85 99 2.8-10.7 2455/1.8=85, 3.5/270=69, 3.5/268=66, 2507/2451=31...(7) HG2 GLN 64 - HG3 GLU 67 far 12 93 13 - 5.1-9.3 QB PRO 40 - HG3 GLU 67 far 2 73 3 - 5.3-14.0 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 7.4-13.0 Violated in 7 structures by 0.79 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.79: HA GLN 64 + HG3 GLU 67 OK 79 100 88 91 1.9-6.3 2454/1.8=62, 2466/2.5=41, 214/2468=32, 5.0/2459=13...(9) HA ALA 63 - HG3 GLU 67 far 15 87 18 - 3.9-8.8 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 7.2-13.7 HA TYR 52 - HG3 GLU 67 far 0 87 0 - 7.5-14.5 HD2 PRO 112 - HG3 GLU 67 far 0 93 0 - 8.0-16.1 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 8.7-18.4 Violated in 16 structures by 0.77 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 2 out of 6 assignments used, quality = 0.92: HA GLN 64 + HG2 GLU 67 OK 89 100 93 96 1.7-6.7 2453/1.8=76, 3.6/2478=43, 2466/2.5=41, 214/950=33...(10) HA ALA 63 + HG2 GLU 67 OK 24 76 40 78 3.8-8.6 214/950=28, 6.9/2478=21, 2.1/2456=20, ~2459=15...(9) HD2 PRO 112 - HG2 GLU 67 far 0 98 0 - 7.1-15.5 HA ARG 74 - HG2 GLU 67 far 0 99 0 - 7.4-18.3 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 7.8-12.7 HA TYR 52 - HG2 GLU 67 far 0 76 0 - 7.9-14.1 Violated in 11 structures by 0.35 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.73: HG2 GLN 71 + HG2 GLU 67 OK 73 99 75 97 2.8-9.8 2452/1.8=70, 3.5/2473=58, 3.5/2471=52, 2611/2.5=23...(7) HG2 GLN 64 - HG2 GLU 67 poor 19 93 20 - 4.2-8.6 QB PRO 40 - HG2 GLU 67 far 2 73 3 - 4.1-14.7 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 7.0-14.0 Violated in 6 structures by 0.95 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.79: QG ARG 66 + HG2 GLU 67 OK 70 89 80 98 3.0-7.2 4.5/950=59, 2459/1.8=45, 2235/2.5=37, 6.4/1363=33...(13) QB ALA 63 + HG2 GLU 67 OK 31 71 50 86 3.8-8.2 5.0/2454=36, 6.1/2478=30, 2459/1.8=25, 953/950=22...(9) QG ARG 74 - HG2 GLU 67 far 0 96 0 - 7.4-16.6 Violated in 13 structures by 0.24 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 2 out of 5 assignments used, quality = 0.97: QD2 LEU 68 + HG2 GLU 67 OK 97 99 98 100 1.8-6.2 2451/1.8=78, 2463/2.5=68, 2.1/2458=68, 2534/2477=59...(14) HG LEU 65 + HG2 GLU 67 OK 23 100 28 83 3.5-8.7 935/2478=51, 956/950=31, 6.9/2454=25, 7.7/2456=17...(6) QD2 LEU 87 - HG2 GLU 67 far 7 71 10 - 4.5-12.3 QG2 VAL 119 - HG2 GLU 67 far 0 99 0 - 9.0-16.5 Violated in 7 structures by 0.12 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 93 100 100 2.0-5.6 2.1/2457=70, ~2451=65, 4.5/2477=61, 2464/2.5=60...(12) Violated in 4 structures by 0.04 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 2 out of 4 assignments used, quality = 0.80: QG ARG 66 + HG3 GLU 67 OK 68 89 78 99 2.9-8.3 4.5/2468=62, 2456/1.8=61, 6.4/191=42, 2235/2.5=40...(10) QB ALA 63 + HG3 GLU 67 OK 37 71 60 87 3.4-8.4 5.0/2453=53, 2456/1.8=27, 953/2468=23, 2462/2.5=21...(8) QG ARG 74 - HG3 GLU 67 far 0 96 0 - 7.7-17.5 Violated in 13 structures by 0.31 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 16 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 70 76 100 92 2.2-3.0 3.0=64, 2226/3.0=19, 1765/2465=19, ~2227=15...(16) HG2 GLU 67 - HB3 GLN 64 far 5 68 8 - 4.0-8.9 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 4.3-7.9 HG2 GLU 85 - QB GLU 367 far 0 92 0 - 6.7-71.5 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.8-8.7 QG GLN 105 - QB GLU 67 far 0 71 0 - 7.9-18.5 HG2 GLU 85 - QB GLU 67 far 0 92 0 - 8.0-17.8 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 8.5-12.1 HB2 PRO 58 - QB GLU 67 far 0 87 0 - 9.1-13.8 HG2 GLU 76 - QB GLU 67 far 0 96 0 - 9.5-19.0 HG2 GLN 101 - QB GLU 67 far 0 100 0 - 9.6-20.1 HG2 GLU 67 - HB2 GLU 60 far 0 98 0 - 9.7-14.3 HB2 PRO 58 - HB3 GLN 64 far 0 53 0 - 9.7-12.3 HG2 GLN 101 - HB2 GLU 60 far 0 98 0 - 9.8-17.6 HG2 GLU 114 - QB GLU 67 far 0 92 0 - 9.8-17.3 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 19 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - QB GLU 67 far 4 71 5 - 3.7-7.5 HB2 LEU 89 - QB GLU 67 far 2 99 3 - 4.0-16.8 HG3 GLU 67 - HB3 GLN 64 far 2 67 3 - 4.1-7.9 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 4.2-10.2 HG2 PRO 40 - QB GLU 67 far 0 98 0 - 4.5-14.7 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 5.1-9.9 QG GLU 54 - HB3 GLN 64 far 0 66 0 - 5.3-13.8 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 5.9-8.8 HB2 LEU 89 - HB3 GLN 64 far 0 65 0 - 6.3-18.3 QG GLU 54 - QB GLU 67 far 0 99 0 - 8.0-16.5 HG3 GLU 85 - QB GLU 367 far 0 100 0 - 8.1-72.4 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 8.6-13.1 HG3 GLU 85 - QB GLU 67 far 0 100 0 - 8.6-16.9 HG3 GLU 76 - QB GLU 67 far 0 68 0 - 8.6-20.2 HB2 PRO 38 - QB GLU 67 far 0 98 0 - 9.0-19.5 HG3 GLU 114 - QB GLU 67 far 0 96 0 - 9.1-17.7 HB2 LEU 89 - HB2 GLU 60 far 0 95 0 - 9.3-19.6 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 4 out of 8 assignments used, quality = 0.88: QG ARG 66 + QB GLU 67 OK 63 89 75 95 3.0-6.1 4.5/951=42, 2456/2.5=30, 5.5=28, ~952=28...(17) QB ALA 63 + QB GLU 67 OK 34 71 68 71 3.5-8.2 953/951=17, 5.0/2466=15, 2456/2.5=13, 2459/2.5=13...(11) QB ALA 63 + HB2 GLU 60 OK 30 66 48 96 4.2-5.5 2234/1.8=73, 2225/3.0=51, 863/4.1=29, ~389=22...(10) QB ALA 63 + HB3 GLN 64 OK 27 41 70 95 3.7-5.2 2326/3.0=45, 911/3.8=44, 5.8=25, 934/4.3=24...(11) QG ARG 66 - HB3 GLN 64 far 3 54 5 - 5.0-8.6 QG ARG 74 - QB GLU 67 far 0 96 0 - 7.6-14.8 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 7.8-10.8 Violated in 7 structures by 0.06 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 2 out of 11 assignments used, quality = 0.99: QD2 LEU 68 + QB GLU 67 OK 99 99 100 99 1.9-5.2 970/4.0=53, 2451/2.5=47, 2.1/2464=45, 2457/2.5=39...(17) HG LEU 65 + HB3 GLN 64 OK 28 68 48 86 2.7-8.2 935/4.3=50, 283/276=26, 2392/3.8=19, 270/265=13...(11) QD2 LEU 68 - HB3 GLN 64 poor 18 66 28 - 3.7-10.9 QD2 LEU 87 - QB GLU 67 far 5 71 8 - 3.9-11.5 HG LEU 65 - QB GLU 67 far 2 100 3 - 3.6-8.1 ?HB3 LEU 73 - QB GLU 67 far 2 100 3 - 5.4-13.5 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 7.0-9.9 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 7.2-14.4 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 7.9-11.4 QG2 VAL 119 - QB GLU 67 far 0 99 0 - 9.6-14.5 QD2 LEU 87 - QB GLU 367 far 0 71 0 - 9.7-40.7 Violated in 2 structures by 0.05 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 68 + QB GLU 67 OK 97 100 98 100 1.8-4.8 2.1/2463=61, 971/4.0=57, 2458/2.5=45, 195/5.5=38...(19) QD1 LEU 68 + HB3 GLN 64 OK 44 67 78 85 2.6-8.7 279/276=43, 2485/5.8=34, 2513/3.8=28, 2499/3.0=20...(6) ?HB3 LEU 73 - QB GLU 67 far 2 100 3 - 5.4-13.5 QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 9.0-13.7 Violated in 1 structures by 0.00 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 11 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.7-3.5 2233/1.8=75, 2229/3.0=58, 2231/138=58, 894/4.1=45...(22) QG2 THR 56 - HB3 GLN 64 far 4 60 8 - 4.3-7.6 HG3 GLN 91 - QB GLU 67 far 2 89 3 - 5.3-18.1 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 5.7-10.1 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 5.8-18.7 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 6.6-9.4 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 7.0-8.6 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 7.6-69.1 HG3 GLN 91 - HB3 GLN 364 far 0 54 0 - 8.0-91.7 QG2 THR 56 - QB GLU 67 far 0 95 0 - 8.4-10.5 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 13 assignments used, quality = 0.90: HA GLN 64 + QB GLU 67 OK 71 100 90 79 1.9-7.4 2453/2.5=33, 2454/2.5=27, 1340=25, 214/951=22...(8) HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-3.0 3.0=100 HA ALA 63 - QB GLU 67 poor 17 76 38 61 2.9-8.3 214/951=18, 2.1/2462=11, 2319/6.3=9, 2454/2.5=7...(12) HA TYR 52 - HB3 GLN 64 far 2 44 5 - 4.6-10.3 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 4.7-9.7 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 5.5-6.6 HD2 PRO 112 - QB GLU 67 far 0 98 0 - 5.7-14.5 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 6.1-9.7 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 6.4-9.6 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.3-8.4 HA ARG 74 - QB GLU 67 far 0 99 0 - 7.5-15.7 HA PHE 50 - QB GLU 67 far 0 89 0 - 7.9-10.8 HA TYR 52 - QB GLU 67 far 0 76 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.87: HE22 GLN 71 + HG3 GLU 67 OK 87 100 88 100 2.3-13.5 268=100, 1.7/270=96, 2471/1.8=85, ~2473=69...(8) Violated in 7 structures by 0.96 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.9-4.6 951/2.5=89, 950/1.8=86, 3.0/191=70, 5.2=51...(16) QE PHE 47 - HG3 GLU 67 far 4 81 5 - 3.4-9.4 HH2 TRP 72 - HG3 GLU 67 far 2 99 3 - 5.3-15.6 HZ2 TRP 72 - HG3 GLU 67 far 0 71 0 - 5.9-14.5 Violated in 14 structures by 0.25 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.87: HE21 GLN 71 + HG3 GLU 67 OK 87 100 88 100 2.0-11.8 270=100, 1.7/268=84, 2473/1.8=81, ~2471=53...(8) H GLU 85 - HG3 GLU 67 far 0 96 0 - 7.8-18.2 H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.0-15.0 H GLU 85 - HG3 GLU 367 far 0 96 0 - 9.1-94.3 Violated in 3 structures by 0.93 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.80: HE22 GLN 71 + HG2 GLU 67 OK 80 100 80 100 2.8-12.7 268/1.8=88, 1.7/2473=87, ~270=68, 3.5/2455=60...(8) Violated in 14 structures by 1.41 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 2.0-4.3 950=99, 951/2.5=86, 2468/1.8=73, 3.0/1363=61...(18) QE PHE 47 - HG2 GLU 67 far 7 65 10 - 4.4-9.1 HH2 TRP 72 - HG2 GLU 67 far 2 100 3 - 4.6-15.4 Violated in 5 structures by 0.04 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.77: HE21 GLN 71 + HG2 GLU 67 OK 77 100 78 100 2.4-12.5 270/1.8=82, 1.7/2471=66, ~268=54, 3.5/2455=51...(8) H GLU 85 - HG2 GLU 67 far 0 99 0 - 7.8-17.4 H ALA 43 - HG2 GLU 67 far 0 99 0 - 7.9-14.6 H ALA 42 - HG2 GLU 67 far 0 97 0 - 9.3-17.6 H GLU 85 - HG2 GLU 367 far 0 99 0 - 9.5-93.8 Violated in 10 structures by 1.14 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.5-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 7 65 10 - 1.3-9.1 HH2 TRP 72 - HA GLU 67 far 2 100 3 - 4.7-15.2 H GLU 67 - HA GLU 60 far 0 88 0 - 7.2-10.7 QE PHE 47 - HA GLU 60 far 0 54 0 - 9.7-13.5 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 1.7-5.0 3.6/191=85, 5.5=85, 2477/1.8=80, 217/2468=77...(11) H LEU 89 - HG3 GLU 67 far 5 95 5 - 4.0-17.4 Violated in 3 structures by 0.02 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 1.6-5.0 217/950=78, 3.6/1363=72, 5.5=67, 2476/1.8=63...(11) H LEU 89 - HG2 GLU 67 far 4 71 5 - 3.7-17.3 H ALA 116 - HG2 GLU 67 far 0 65 0 - 9.3-16.0 H LEU 89 - HG2 GLU 367 far 0 71 0 - 9.9-90.7 Violated in 5 structures by 0.03 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.66: H LEU 65 + HG2 GLU 67 OK 66 90 80 91 3.7-7.5 3.6/2454=60, 7.7/950=30, 932/2.5=29, 6.9/2456=25...(8) HE ARG 44 - HG2 GLU 67 far 0 96 0 - 8.0-17.4 Violated in 15 structures by 1.13 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 2.0-2.7 951=100, 950/2.5=47, 2468/2.5=38, 217/4.0=32...(26) QE PHE 47 - QB GLU 67 far 5 92 5 - 3.4-8.2 HH2 TRP 72 - QB GLU 67 far 2 93 3 - 2.3-13.6 HZ2 TRP 72 - QB GLU 67 far 2 85 3 - 3.3-12.4 H GLU 67 - HB3 GLN 64 far 0 67 0 - 5.1-8.0 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 6.6-11.3 H GLU 67 - HB2 GLU 60 far 0 97 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.75: H GLN 71 + HA GLU 67 OK 75 89 85 100 3.2-8.5 220=76, 2253/2.5=69, 4.6/196=45, 273/2591=37...(11) H ARG 74 - HA GLU 67 far 0 71 0 - 6.5-15.2 H TYR 52 - HA GLU 60 far 0 49 0 - 9.5-12.3 Violated in 8 structures by 0.51 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.46: H GLN 71 + QB GLU 67 OK 46 78 68 87 4.5-8.2 2481/2.5=65, 2516/5.5=21, 278/2463=20, 2624/2611=13...(9) H ARG 74 - QB GLU 67 far 0 83 0 - 8.1-14.1 H GLN 71 - HB3 GLN 64 far 0 46 0 - 9.5-16.2 Violated in 20 structures by 1.29 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 3 out of 7 assignments used, quality = 0.87: QD ARG 46 + QD2 LEU 68 OK 59 99 65 91 1.8-7.4 2.2/2505=76, 1962/2532=24, 5.8/2533=17, 1580/1582=14...(8) HB2 PHE 47 + QD2 LEU 68 OK 57 68 85 99 1.9-5.7 1.8/2508=43, 3.0/2487=39, 2.4/2530=39, ~306=31...(16) HB2 PHE 50 + QD2 LEU 68 OK 27 96 33 88 2.3-7.8 2013/2.1=38, ~279=34, ~2510=31, ~2009=28...(10) HD2 ARG 70 - QD2 LEU 68 far 2 85 3 - 4.8-10.2 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 6.9-11.6 HD2 ARG 108 - QD2 LEU 368 far 0 73 0 - 9.1-54.8 HD2 ARG 108 - QD2 LEU 68 far 0 73 0 - 9.9-22.1 Violated in 2 structures by 0.02 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 3 out of 4 assignments used, quality = 1.00: HB2 PHE 47 + QD1 LEU 68 OK 95 97 98 100 1.5-5.0 3.0/2486=61, 2.4/306=55, ~2508=42, 4.1/2512=38...(16) HB2 PHE 50 + QD1 LEU 68 OK 92 100 93 99 1.9-6.1 2.5/279=82, 2013=63, 1.8/2009=55, 4.4/269=41...(10) QD ARG 46 + QD1 LEU 68 OK 48 98 58 85 2.9-6.7 ~2505=53, 2483/2.1=27, 5.8/2512=25, 6.7/2486=20...(8) HA LEU 73 - QD1 LEU 68 far 0 63 0 - 9.0-11.7 Violated in 1 structures by 0.00 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.93: HA LEU 65 + QD1 LEU 68 OK 93 97 98 98 1.7-4.5 2378=94, 166/2.1=29, 2386/306=29, 6.3/2513=12...(13) HA LEU 89 - QD1 LEU 68 far 5 99 5 - 4.0-16.3 HA LEU 89 - QD1 LEU 368 far 0 99 0 - 7.7-54.9 QD PRO 38 - QD1 LEU 68 far 0 100 0 - 8.6-14.2 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 9.6-13.1 Violated in 1 structures by 0.09 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.96: HA PHE 47 + QD1 LEU 68 OK 96 99 98 99 1.7-3.8 1975=86, 2487/2.1=53, 3.0/2512=43, 3.7/306=37...(11) HA3 GLY 57 - QD1 LEU 68 far 0 100 0 - 9.8-15.7 Violated in 1 structures by 0.00 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: HA PHE 47 + QD2 LEU 68 OK 100 100 100 100 2.0-5.1 1975/2.1=80, 3.0/2508=58, 3.0/2533=54, 101/2530=51...(14) HA PRO 109 - QD2 LEU 68 far 0 63 0 - 8.2-19.1 HA SER 79 - QD2 LEU 68 far 0 97 0 - 9.7-18.3 HB2 SER 79 - QD2 LEU 68 far 0 97 0 - 9.8-17.8 Violated in 8 structures by 0.22 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.88: HG2 GLN 71 + HA LEU 68 OK 88 99 95 94 1.7-7.1 271/2516=61, 2507/196=44, 2.5/193=27, 2455/6.8=27...(7) QB PRO 40 - HA LEU 68 far 14 78 18 - 2.9-10.9 HA ARG 44 - HA LEU 68 poor 13 85 28 57 2.8-8.7 1152/3.0=16, 2507/196=16, 2497/195=15, 4.8/37=13...(8) HG2 GLN 64 - HA LEU 68 far 0 96 0 - 8.3-11.4 Violated in 4 structures by 0.21 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 1.9-3.2 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 5.6-8.9 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 1.9-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 MET 83 - HB3 LEU 68 far 0 78 0 - 8.9-14.8 HG3 GLU 41 - HB3 LEU 68 far 0 76 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 2492 from c13no.peaks (2.04, 1.51, 43.23 ppm; 4.07 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-2.9 3.0=100 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 6.2-14.4 HB2 GLU 41 - HB3 LEU 68 far 0 96 0 - 8.8-14.9 HB2 GLU 113 - HB3 LEU 68 far 0 76 0 - 9.3-17.9 HB2 GLU 81 - HB3 LEU 68 far 0 68 0 - 9.5-19.4 Violated in 0 structures by 0.00 A. Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB2 LEU 68 far 5 92 5 - 4.7-9.3 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 6.3-10.3 HB3 LYS 80 - HB2 LEU 68 far 0 85 0 - 9.5-19.1 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.2-2.9 3.0=100 HG3 ARG 70 - HA LEU 68 far 2 99 3 - 4.3-9.3 HB2 ARG 44 - HA LEU 68 far 2 83 3 - 5.0-10.6 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 8.0-18.7 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A): 2 out of 5 assignments used, quality = 0.92: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 1.6-4.6 3.0/2486=86, 2508/2.1=82, 2.4/306=73, 675/2512=63...(17) HB2 CYS 49 + QD1 LEU 68 OK 27 60 50 90 4.8-8.6 4.4/2509=59, 6.7/279=39, 7.2/2013=30, 7.2/2009=29 HD3 ARG 66 - QD1 LEU 68 poor 12 93 23 58 4.7-9.1 7.8/2485=25, 2434/7.0=20, 7.2/2464=20, 1292/8.7=10 HB3 PHE 92 - QD1 LEU 68 far 2 100 3 - 5.8-17.7 HB3 PHE 92 - QD1 LEU 368 far 0 100 0 - 7.6-55.5 Violated in 0 structures by 0.00 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 3 out of 4 assignments used, quality = 0.92: HG2 GLN 71 + QD1 LEU 68 OK 72 95 83 92 4.5-7.6 2488/195=53, 2507/2.1=51, 2455/2458=41, 2452/7.9=21...(6) HA ARG 44 + QD1 LEU 68 OK 49 93 63 83 3.7-7.8 1846/2512=39, 1152/3.1=19, 2507/2.1=19, 1809/2496=17...(12) HG2 GLN 64 + QD1 LEU 68 OK 47 99 63 76 4.7-8.1 907/2513=36, 6.8/2485=32, 1.8/2499=29, 3.0/2464=23 QB PRO 40 - QD1 LEU 68 far 4 89 5 - 5.1-9.6 Violated in 7 structures by 0.16 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 2 out of 5 assignments used, quality = 0.99: HB3 PHE 50 + QD1 LEU 68 OK 97 100 98 100 2.0-6.0 2009=100, 2.5/279=97, 1.8/2013=84, 263/269=64...(9) HB2 CYS 69 + QD1 LEU 68 OK 61 95 65 99 3.8-7.1 4.0/2515=65, 1.8/2499=51, 5.9/195=44, 2547/306=41...(11) HD3 ARG 44 - QD1 LEU 68 far 2 99 3 - 6.2-10.9 HB3 ASP 37 - QD1 LEU 68 far 0 71 0 - 8.5-16.1 HG2 MET 83 - QD1 LEU 68 far 0 85 0 - 9.3-14.5 Violated in 1 structures by 0.02 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 2 out of 4 assignments used, quality = 0.87: HB3 CYS 69 + QD1 LEU 68 OK 76 97 80 98 3.8-6.6 4.0/2515=64, 5.9/195=43, 2542/306=37, 6.6/971=35...(10) HG3 GLN 64 + QD1 LEU 68 OK 44 90 68 73 4.0-7.7 6.8/2485=33, 2351/2513=32, 3.0/2464=23, 1.8/2497=23 QB GLU 90 - QD1 LEU 68 far 2 65 3 - 5.5-12.2 QB GLU 90 - QD1 LEU 368 far 0 65 0 - 7.1-42.0 Violated in 15 structures by 0.27 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-3.1 3.1=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 6.8-11.1 HG3 GLU 41 - QD1 LEU 68 far 0 76 0 - 9.4-12.9 HG3 MET 83 - QD1 LEU 68 far 0 78 0 - 9.8-15.0 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 113 - QD1 LEU 68 far 0 76 0 - 7.4-14.2 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 7.5-14.2 HB2 GLU 81 - QD1 LEU 68 far 0 68 0 - 7.7-18.9 HB2 GLU 41 - QD1 LEU 68 far 0 96 0 - 8.9-13.6 QB GLU 54 - QD1 LEU 68 far 0 78 0 - 9.5-15.7 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 1.9-3.2 3.1=100 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 5.5-9.6 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.8-8.5 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 6.9-9.9 HB3 LYS 80 - QD1 LEU 68 far 0 73 0 - 8.4-17.9 HB2 LEU 96 - QD1 LEU 68 far 0 78 0 - 9.3-18.9 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 7 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 ARG 44 - QD2 LEU 68 far 2 92 3 - 3.8-8.8 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 5.2-9.7 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 6.9-17.5 QG ARG 108 - QD2 LEU 368 far 0 97 0 - 8.6-36.9 HB2 LEU 96 - QD2 LEU 68 far 0 65 0 - 9.7-17.8 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 1 out of 8 assignments used, quality = 0.79: QB ALA 43 + QD2 LEU 68 OK 79 87 95 96 1.8-5.4 1633=56, 2.1/1582=44, 1627/2505=41, 1528/2.1=34...(14) QG ARG 66 - QD2 LEU 68 far 8 100 8 - 4.3-8.0 QG ARG 48 - QD2 LEU 68 far 3 65 5 - 2.2-9.2 QB ALA 95 - QD2 LEU 68 far 2 81 3 - 3.5-16.2 QB ALA 95 - QD2 LEU 368 far 0 81 0 - 5.8-26.7 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 6.3-10.5 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.4-12.9 Violated in 8 structures by 0.21 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 1 out of 8 assignments used, quality = 0.37: QB ARG 46 + QD2 LEU 68 OK 37 71 65 80 1.9-5.7 1627/2504=27, 3.4/668=23, 2.2/2483=20, 4.0/2533=19...(10) HB2 LEU 65 - QD2 LEU 68 poor 20 100 20 - 2.8-7.4 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 4.6-7.2 HB2 LEU 93 - QD2 LEU 68 far 0 85 0 - 7.2-15.0 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 8.2-15.3 HB3 GLU 81 - QD2 LEU 68 far 0 97 0 - 9.0-18.5 HB2 LEU 93 - QD2 LEU 368 far 0 85 0 - 9.0-53.1 HB2 GLU 53 - QD2 LEU 68 far 0 73 0 - 10.0-15.4 Violated in 13 structures by 0.71 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 2 out of 9 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.2-3.2 3.1=100 QB GLN 71 + QD2 LEU 68 OK 33 68 60 79 2.5-6.9 2.5/2507=28, 3.9/281=26, 3.9/282=23, 3.1/278=22...(9) HB3 GLN 64 - QD2 LEU 68 far 7 68 10 - 3.7-10.9 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 5.3-12.5 QG GLU 90 - QD2 LEU 368 far 0 65 0 - 6.1-41.3 HG3 MET 83 - QD2 LEU 68 far 0 89 0 - 7.3-14.2 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 7.8-11.9 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 8.9-12.9 HB VAL 77 - QD2 LEU 68 far 0 71 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.92: HG2 GLN 71 + QD2 LEU 68 OK 88 100 90 98 2.0-7.1 3.5/281=51, 3.5/282=47, 2488/196=46, 271/278=37...(11) HA ARG 44 + QD2 LEU 68 OK 32 60 60 89 1.7-6.9 4.8/2504=50, 5.4/1582=37, 6.9/2532=22, 8.1/2505=16...(12) HG2 GLN 64 - QD2 LEU 68 far 2 78 3 - 5.6-9.9 Violated in 9 structures by 0.20 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 7 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 1.9-5.7 2.4/2530=68, 3.0/2487=66, ~306=54, 4.1/2533=48...(18) HD3 ARG 66 - QD2 LEU 68 far 7 73 10 - 5.2-9.9 HD2 ARG 66 - QD2 LEU 68 far 7 65 10 - 4.3-9.7 HB2 CYS 49 - QD2 LEU 68 far 6 85 8 - 5.1-9.8 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 6.8-17.0 HB3 PHE 92 - QD2 LEU 368 far 0 97 0 - 7.5-53.9 HE2 LYS 80 - QD2 LEU 68 far 0 85 0 - 9.2-18.1 Violated in 3 structures by 0.15 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.73: H PHE 50 + QD1 LEU 68 OK 73 83 90 98 3.0-6.4 778=69, 4.5/279=59, 4.0/2013=49, 4.0/2009=47...(7) QD PHE 92 - QD1 LEU 68 far 0 100 0 - 6.6-16.1 H LEU 96 - QD1 LEU 68 far 0 83 0 - 7.2-19.1 QD PHE 92 - QD1 LEU 368 far 0 100 0 - 7.7-36.9 H LEU 96 - QD1 LEU 368 far 0 83 0 - 9.8-52.1 Violated in 19 structures by 0.78 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.82: QD PHE 50 + QD1 LEU 68 OK 82 100 83 100 1.8-6.5 279=100, 2.2/269=61, 2.5/2013=44, 2.5/2009=42...(11) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 6.8-12.3 Violated in 11 structures by 0.73 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 2 out of 3 assignments used, quality = 0.85: QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.7-3.9 306=51, 3.7/2486=50, 301/3.1=38, 200/2515=38...(20) QE PHE 50 + QD1 LEU 68 OK 57 83 70 99 2.7-7.6 2.2/279=84, 269=79, 4.4/2013=34, 4.4/2009=33...(8) HE21 GLN 105 - QD1 LEU 68 far 0 93 0 - 9.8-17.2 Violated in 1 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.95: H PHE 47 + QD1 LEU 68 OK 95 99 98 99 2.6-5.7 3.0/2486=80, 131/306=47, ~2487=47, 2533/2.1=38...(9) HE21 GLN 64 - QD1 LEU 68 far 5 99 5 - 5.4-9.9 Violated in 3 structures by 0.08 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 2 out of 5 assignments used, quality = 0.83: H GLN 64 + QD1 LEU 68 OK 76 97 88 89 4.5-8.3 80/279=50, 6.3/2485=48, 3.8/2464=23, 2351/2499=23...(6) H LEU 45 + QD1 LEU 68 OK 30 99 40 75 5.2-8.9 7.4/2512=32, 8.6/2486=24, 3.6/2497=21, 8.9/2496=15...(7) H LEU 93 - QD1 LEU 68 far 0 92 0 - 6.9-16.6 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.1-10.6 H LEU 93 - QD1 LEU 368 far 0 92 0 - 9.4-54.7 Violated in 13 structures by 0.19 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 1.5-3.7 971=93, 970/2.1=82, 2528/2.1=77, 2.9/195=73...(18) H LEU 89 - QD1 LEU 68 far 2 85 3 - 4.9-15.1 H LEU 89 - QD1 LEU 368 far 0 85 0 - 8.6-56.6 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 1.7-4.4 2535/2.1=71, 4.7=63, 959/971=59, 3.6/195=58...(14) H GLY 39 - QD1 LEU 68 far 0 85 0 - 9.6-14.6 H GLU 60 - QD1 LEU 68 far 0 85 0 - 9.8-13.6 Violated in 6 structures by 0.06 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.91: H GLN 71 + HA LEU 68 OK 91 100 98 94 3.2-5.6 271/2488=50, 278/196=41, 220/5.4=38, 2253/5.5=35...(7) Violated in 4 structures by 0.07 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.7-2.9 2.9=100 H LEU 89 - HA LEU 68 far 0 95 0 - 5.8-17.7 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 2.8-3.6 3.6=100 H GLY 39 - HA LEU 68 far 0 99 0 - 8.3-15.9 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 1.7-4.7 301=99, 2523/1.8=82, 306/3.1=81, 2530/3.1=68...(18) Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 3 out of 4 assignments used, quality = 0.97: QE PHE 47 + HB2 LEU 68 OK 90 97 93 100 3.0-6.8 2.2/301=97, 91/4.1=67, ~2523=64, ~306=58...(15) H GLU 67 + HB2 LEU 68 OK 59 60 100 98 4.2-6.2 217/3.7=51, 7.2=37, 2531/3.1=34, ~2463=33...(14) H TRP 72 + HB2 LEU 68 OK 21 95 30 72 5.1-7.6 247/6.1=43, 2524/1.8=24, 246/6.0=18, 2531/3.1=13 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 6.9-11.2 Violated in 3 structures by 0.01 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 3.7=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 6.9-16.3 H LEU 89 - HB2 LEU 368 far 0 95 0 - 8.6-86.2 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 2.0-4.1 4.1=100 H GLY 39 - HB2 LEU 68 far 0 99 0 - 8.7-14.2 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 1.9-5.6 301/1.8=96, 306/3.1=79, 2530/3.1=66, 200/4.1=52...(17) Violated in 6 structures by 0.18 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 2 out of 3 assignments used, quality = 0.81: QE PHE 47 + HB3 LEU 68 OK 72 90 80 100 3.4-7.5 2.2/2523=84, ~301=77, ~2519=62, 91/4.1=61...(17) H TRP 72 + HB3 LEU 68 OK 31 99 45 70 4.8-8.9 247/6.1=45, 246/6.0=18, 2531/3.1=12, 2520/1.8=10...(7) HZ2 TRP 72 - HB3 LEU 68 far 5 96 5 - 5.7-12.7 Violated in 10 structures by 0.48 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 2.1-3.7 3.7=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 7.9-15.9 H LEU 89 - HB3 LEU 368 far 0 85 0 - 9.0-84.6 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.8-4.5 4.1=100 H GLY 39 - HB3 LEU 68 far 0 95 0 - 8.2-15.0 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.32 A): 2 out of 8 assignments used, quality = 0.95: H GLU 67 + HG LEU 68 OK 81 99 83 99 3.2-7.0 217/2528=83, 956/2.1=48, ~2463=44, ~2464=37...(12) QE PHE 47 + HG LEU 68 OK 75 83 90 100 4.5-7.0 ~306=75, ~2530=65, ~301=64, ~2523=54...(17) HH2 TRP 72 - HG LEU 68 far 7 96 8 - 3.9-14.5 HH2 TRP 72 - QG PRO 38 far 2 97 3 - 4.4-15.4 QE PHE 47 - QG PRO 38 far 2 85 3 - 6.0-16.6 HZ2 TRP 72 - QG PRO 38 far 2 76 3 - 2.2-15.8 HZ2 TRP 72 - HG LEU 68 far 2 74 3 - 6.1-12.9 H GLU 67 - QG PRO 38 far 0 100 0 - 9.4-19.3 Violated in 12 structures by 0.18 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 2.0-4.4 2534/2.1=75, 971/2.1=66, 5.0=53, ~196=41...(12) H LEU 89 - HG LEU 68 far 0 71 0 - 7.5-18.0 H LEU 68 - QG PRO 38 far 0 85 0 - 7.8-17.1 H SER 79 - QG PRO 38 far 0 98 0 - 9.1-23.3 H LEU 89 - QG PRO 38 far 0 73 0 - 9.3-22.7 Violated in 6 structures by 0.07 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.97: H GLY 39 + QG PRO 38 OK 85 85 100 100 1.7-4.2 640/2.0=67, 3.6/3=62, 4.8=55, 646/1526=32...(15) H CYS 69 + HG LEU 68 OK 83 97 88 98 2.9-5.6 2515/2.1=66, 2535/2.1=66, 959/2528=43, 5.6=34...(12) H CYS 69 - QG PRO 38 far 0 98 0 - 6.8-16.7 H GLY 39 - HG LEU 68 far 0 83 0 - 9.2-15.9 Violated in 2 structures by 0.01 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 1.6-4.8 306/2.1=90, 301/3.1=76, 2.4/2508=72, 101/2487=62...(26) HE21 GLN 105 - QD2 LEU 68 far 0 98 0 - 8.3-18.3 HE21 GLN 105 - QD2 LEU 368 far 0 98 0 - 9.6-49.8 Violated in 6 structures by 0.15 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 3 out of 4 assignments used, quality = 0.92: H GLU 67 + QD2 LEU 68 OK 72 76 95 99 2.8-5.8 4.6/970=55, 3.3/2463=51, 5.8/196=40, 5.2/2451=35...(18) QE PHE 47 + QD2 LEU 68 OK 62 100 63 100 2.2-6.6 2.2/2530=71, ~306=57, 91/2535=51, 4.4/2508=47...(27) H TRP 72 + QD2 LEU 68 OK 29 85 35 96 4.7-8.2 1652/1633=58, 193/278=37, 2622/2507=30, 247/6.3=26...(12) HZ2 TRP 72 - QD2 LEU 68 far 5 100 5 - 4.4-10.8 Violated in 8 structures by 0.11 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.71: H ARG 46 + QD2 LEU 68 OK 71 89 80 100 3.7-7.2 3.4/2505=87, 668=84, 1653/1633=55, 397/2533=54...(11) H LEU 87 - QD2 LEU 68 far 7 98 8 - 5.1-13.0 H LEU 87 - QD2 LEU 368 far 0 98 0 - 8.1-58.4 Violated in 15 structures by 0.69 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 2.8-5.2 4.0/2505=78, 3.0/2487=74, 397/668=57, 4.1/2508=57...(13) HE21 GLN 64 - QD2 LEU 68 far 2 87 3 - 5.8-11.9 H ALA 95 - QD2 LEU 68 far 2 83 3 - 5.4-17.4 H ALA 95 - QD2 LEU 368 far 0 83 0 - 7.5-52.3 HE21 GLN 101 - QD2 LEU 68 far 0 95 0 - 8.1-20.4 Violated in 3 structures by 0.05 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 1.7-4.0 970=85, 2.9/196=69, 2528/2.1=65, 971/2.1=62...(15) H LEU 89 - QD2 LEU 68 far 0 73 0 - 6.6-14.9 H LEU 89 - QD2 LEU 368 far 0 73 0 - 7.7-55.0 Violated in 1 structures by 0.01 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.82: H CYS 69 + QD2 LEU 68 OK 82 83 100 99 1.6-4.9 2515/2.1=60, 3.6/196=58, 4.7=53, 959/970=51...(17) H LEU 65 - QD2 LEU 68 poor 17 83 20 - 3.8-8.0 HE ARG 44 - QD2 LEU 68 far 2 73 3 - 1.8-10.5 Violated in 15 structures by 0.43 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.77: HB2 TRP 72 + HA CYS 69 OK 66 81 83 100 2.5-6.5 1.8/2553=71, 122/123=58, 3.9/247=57, 3.9/2537=52...(9) HB2 PHE 47 + HA CYS 69 OK 31 65 55 87 3.3-7.8 ~200=38, ~2547=34, ~2542=33, ~96=30...(6) HD2 ARG 108 - HA CYS 369 far 0 60 0 - 8.7-82.1 HD2 ARG 108 - HA CYS 69 far 0 60 0 - 9.2-22.7 Violated in 14 structures by 0.48 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.49: HD1 TRP 72 + HA CYS 69 OK 49 63 80 97 1.4-6.4 3.9/2553=50, 5.1/123=44, 3.9/2638=42, 5.4/247=40...(11) Violated in 7 structures by 0.44 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 3 out of 4 assignments used, quality = 0.99: QE PHE 47 + HA CYS 69 OK 90 97 93 100 2.2-6.1 311/3.0=68, 91/2.9=62, ~200=39, 312/3.0=36...(18) H TRP 72 + HA CYS 69 OK 90 95 95 100 3.5-5.6 247=94, 228/2553=48, 3.9/2638=39, 5.4/2537=35...(14) HZ2 TRP 72 + HA CYS 69 OK 51 99 55 93 2.8-7.4 4.3/213=44, 5.0/123=42, 5.0/2537=38, 6.5/2553=25...(13) H GLU 67 - HA CYS 69 far 2 60 3 - 5.4-7.2 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 = 0.96: H LEU 73 + HA CYS 69 OK 83 99 85 99 2.9-6.7 315/247=61, 316/2537=47, 750/2553=44, 4.0/2555=40...(11) H ARG 70 + HA CYS 69 OK 78 78 100 100 2.9-3.6 3.5=100 H GLU 41 - HA CYS 69 far 0 81 0 - 7.1-13.4 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.6-2.9 2.9=100 H LEU 65 - HA CYS 69 far 0 57 0 - 6.8-10.9 H GLY 39 - HA CYS 69 far 0 83 0 - 6.8-15.0 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.63 A): 1 out of 12 assignments used, quality = 0.93: HA ARG 66 + HB3 CYS 69 OK 93 99 95 98 1.7-6.4 2546/1.8=72, 2429/2557=52, 8158/986=32, 3.6/2549=24...(15) HD3 PRO 112 - HB3 CYS 69 far 15 100 15 - 3.0-10.3 HA LYS 80 - HB3 CYS 69 far 7 90 8 - 5.5-13.3 HA GLU 113 - HB3 CYS 69 far 5 99 5 - 4.9-15.9 HA2 GLY 110 - HB3 CYS 69 far 2 95 3 - 5.9-17.0 HA LEU 62 - HB3 CYS 69 far 2 71 3 - 5.6-10.3 HA GLU 81 - HB3 CYS 69 far 2 65 3 - 3.6-15.9 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.2-12.3 HA GLU 81 - HB3 CYS 369 far 0 65 0 - 7.1-89.2 HD3 PRO 112 - HB3 CYS 369 far 0 100 0 - 8.8-84.7 HA LYS 80 - HB3 CYS 369 far 0 90 0 - 9.0-93.0 HA3 GLY 94 - HB3 CYS 69 far 0 87 0 - 9.9-17.6 Violated in 3 structures by 0.13 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.90: QD PHE 47 + HB3 CYS 69 OK 90 92 98 100 1.5-5.8 2.2/311=88, 2547/1.8=81, 8237/2557=58, 96/986=51...(17) HE21 GLN 105 - HB3 CYS 69 far 0 63 0 - 9.5-19.0 Violated in 5 structures by 0.06 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 1.8-4.1 4.7=94, 194/986=68, 2551/1.8=60, 97/2542=37...(18) H ALA 115 - HB3 CYS 69 far 0 97 0 - 7.5-14.8 H GLU 41 - HB3 CYS 69 far 0 99 0 - 8.3-15.2 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 2 assignments used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.1-3.6 986=99, 984/1.8=85, 194/2544=41, 91/311=40...(18) H GLY 39 - HB3 CYS 69 far 0 97 0 - 9.1-16.0 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 11 assignments used, quality = 0.96: HA ARG 66 + HB2 CYS 69 OK 96 99 98 99 1.6-5.0 2541/1.8=86, 2429/2561=53, 8158/4.0=35, 2446/6.6=24...(13) HD3 PRO 112 - HB2 CYS 69 far 15 100 15 - 3.5-9.7 HA LYS 80 - HB2 CYS 69 far 14 90 15 - 5.0-13.2 HA GLU 113 - HB2 CYS 69 far 5 99 5 - 6.3-15.9 HA LEU 62 - HB2 CYS 69 far 2 71 3 - 6.0-10.6 HA GLU 81 - HB2 CYS 69 far 2 65 3 - 4.7-14.6 HA ARG 48 - HB2 CYS 69 far 2 63 3 - 4.8-12.6 HA2 GLY 110 - HB2 CYS 69 far 0 95 0 - 6.6-16.4 HA GLU 81 - HB2 CYS 369 far 0 65 0 - 6.8-89.0 HA LYS 80 - HB2 CYS 369 far 0 90 0 - 8.0-92.7 HD3 PRO 112 - HB2 CYS 369 far 0 100 0 - 8.1-84.4 Violated in 1 structures by 0.01 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 47 + HB2 CYS 69 OK 96 99 98 100 2.0-5.6 2542/1.8=76, ~311=70, 97/4.7=52, 96/984=51...(17) Violated in 6 structures by 0.11 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 2 out of 5 assignments used, quality = 0.96: QE PHE 47 + HB3 CYS 69 OK 86 89 98 100 1.8-5.2 311=83, 2.2/2542=65, 91/986=56, ~2547=50...(19) H GLU 67 + HB3 CYS 69 OK 72 100 75 97 4.2-7.3 3.6/2541=59, 199/986=36, 195/2544=33, 217/6.6=33...(14) HZ2 TRP 72 - HB3 CYS 69 poor 16 81 50 39 3.8-10.0 ~253=17, 186/1.8=13, 2538/3.0=6, 3095/2560=5 HH2 TRP 72 - HB3 CYS 69 far 12 96 13 - 3.7-9.6 HH2 TRP 72 - HB3 CYS 369 far 0 96 0 - 9.8-87.0 Violated in 2 structures by 0.03 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 3 out of 5 assignments used, quality = 0.95: QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 2.0-5.1 311/1.8=83, 2.2/2547=69, 91/984=55, ~2542=50...(19) H GLU 67 + HB2 CYS 69 OK 39 100 40 97 3.7-7.3 3.6/2546=56, 199/984=35, 217/6.6=34, 195/4.7=33...(14) HZ2 TRP 72 + HB2 CYS 69 OK 27 81 60 55 3.5-9.0 2.8/253=22, 186=13, 2549/1.8=7, 2538/3.0=6...(11) HH2 TRP 72 - HB2 CYS 69 poor 17 96 25 71 3.5-9.1 ~213=43, 205/2563=16, 5.0/253=15, 2.5/186=14...(8) HH2 TRP 72 - HB2 CYS 369 far 0 96 0 - 10.0-88.5 Violated in 0 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 2.1-4.0 4.7=84, 2544/1.8=72, 194/984=62, 97/2547=38...(20) H LEU 73 + HB2 CYS 69 OK 33 63 63 84 4.1-7.5 4.0/8276=57, 2539/3.0=21, 319/6.0=19, 4.7/246=19...(9) H ALA 115 - HB2 CYS 69 far 0 89 0 - 7.8-14.4 H GLU 41 - HB2 CYS 69 far 0 100 0 - 8.5-13.9 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 2 assignments used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-3.6 984=96, 986/1.8=85, 198/4.7=40, 96/2547=25...(18) H GLY 39 - HB2 CYS 69 far 0 97 0 - 8.6-15.0 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 3 assignments used, quality = 0.90: HB3 TRP 72 + HA CYS 69 OK 90 97 93 100 2.6-5.7 2637=85, 228/247=69, 1.8/2638=66, 124/123=65...(10) HD3 ARG 78 - HA CYS 69 far 0 100 0 - 7.8-17.1 QB TYR 52 - HA CYS 69 far 0 97 0 - 7.9-14.2 Violated in 3 structures by 0.06 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 2 out of 3 assignments used, quality = 0.90: QG2 VAL 88 + HA CYS 69 OK 82 100 83 100 1.8-11.4 8235/2.9=69, 2557/3.0=68, ~8195=65, 2561/3.0=63...(15) ?HB3 LEU 73 + HA CYS 69 OK 44 99 78 58 2.8-8.5 2561/3.0=27, 992/3.5=26, 2557/3.0=21 QG2 VAL 88 - HA CYS 369 far 5 100 5 - 5.0-54.5 Violated in 4 structures by 0.18 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 2 out of 7 assignments used, quality = 0.64: ?HB3 LEU 73 + HA CYS 69 OK 55 100 55 100 2.8-8.5 8275/3.0=86, 8276/3.0=86, 208/123=47, 991/3.5=35...(10) QG1 VAL 88 + HA CYS 69 OK 21 68 33 97 3.7-10.5 8195/2.9=45, 2.1/8233=41, 2562/3.0=29, ~8235=28...(14) QG1 VAL 88 - HA CYS 369 far 2 68 3 - 4.9-53.6 QD1 LEU 93 - HA CYS 69 far 0 100 0 - 5.8-14.2 QD1 LEU 93 - HA CYS 369 far 0 100 0 - 9.6-49.8 HB3 LEU 96 - HA CYS 69 far 0 95 0 - 9.7-23.5 QD1 LEU 118 - HA CYS 69 far 0 100 0 - 10.0-16.9 Violated in 17 structures by 0.72 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 3 out of 8 assignments used, quality = 0.95: QD1 LEU 84 + HA CYS 69 OK 68 81 85 99 2.9-10.3 8323/2.9=65, 2996/5.3=45, 8321/3.5=45, 2573/4.6=35...(16) QD1 LEU 87 + HA CYS 69 OK 64 81 90 88 1.7-9.6 216/213=27, 209/123=22, 6.6/8233=21, 8274/2537=20...(15) ?HB3 LEU 73 + HA CYS 69 OK 58 96 75 80 2.8-8.5 209/123=28, 216/213=21, 2636/2638=18, 754/2539=14...(10) QD1 LEU 65 - HA CYS 69 far 10 99 10 - 2.0-8.5 QD1 LEU 84 - HA CYS 369 far 4 81 5 - 5.4-55.9 QD1 LEU 87 - HA CYS 369 far 2 81 3 - 2.9-58.3 QD2 LEU 89 - HA CYS 69 far 2 76 3 - 6.0-11.7 QD2 LEU 89 - HA CYS 369 far 0 76 0 - 7.7-49.9 Violated in 1 structures by 0.16 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.92: QG2 VAL 88 + HB3 CYS 69 OK 90 100 90 100 1.5-11.0 2561/1.8=57, 2429/2541=50, 316/311=48, 8237/2542=43...(17) ?HB3 LEU 73 + HB3 CYS 69 OK 24 99 45 54 2.8-9.0 2561/1.8=26, 2554/3.0=24, 992/2544=18 QG2 VAL 88 - HB3 CYS 369 far 5 100 5 - 2.9-56.5 QG1 VAL 119 - HB3 CYS 69 far 0 81 0 - 9.4-13.9 Violated in 4 structures by 0.27 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.55: ?HB3 LEU 73 + HB3 CYS 69 OK 55 100 55 100 2.8-9.0 8276/1.8=98, 2555/3.0=64, 991/2544=34, 1904/6.0=18...(6) QD1 LEU 93 - HB3 CYS 69 far 2 100 3 - 4.4-13.1 QD2 LEU 118 - HB3 CYS 69 far 0 78 0 - 9.8-15.7 QD1 LEU 118 - HB3 CYS 69 far 0 100 0 - 9.9-14.8 QD1 LEU 93 - HB3 CYS 369 far 0 100 0 - 10.0-51.8 Violated in 16 structures by 1.52 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 4 out of 9 assignments used, quality = 0.99: QD1 LEU 84 + HB3 CYS 69 OK 84 100 85 99 1.9-11.1 8323/986=62, 3002/1.8=42, 8321/2544=40, 2996/6.0=39...(14) QD1 LEU 87 + HB3 CYS 69 OK 82 100 93 89 1.5-9.4 3098/1116=31, 2563/1.8=28, 6.6/2557=23, 318/311=19...(13) QD1 LEU 65 + HB3 CYS 69 OK 49 97 63 81 2.4-7.6 2397/311=33, 6.3/2541=31, 304/2542=29, 979/6.6=15...(8) ?HB3 LEU 73 + HB3 CYS 69 OK 28 95 63 47 2.8-9.0 2556/3.0=21, 2563/1.8=15, 990/2544=9, 2573/6.3=8 QD2 LEU 89 - HB3 CYS 69 far 7 99 8 - 4.1-10.2 QD1 LEU 84 - HB3 CYS 369 far 5 100 5 - 4.3-57.9 QD1 LEU 87 - HB3 CYS 369 far 2 100 3 - 3.3-56.9 QD2 LEU 89 - HB3 CYS 369 far 0 99 0 - 6.2-52.0 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 6.9-12.5 Violated in 1 structures by 0.06 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.91: QG2 VAL 88 + HB2 CYS 69 OK 87 100 88 99 1.5-10.2 2557/1.8=59, 2429/2546=45, 8237/2547=41, 8235/4.0=40...(15) ?HB3 LEU 73 + HB2 CYS 69 OK 33 99 68 49 4.0-8.2 2554/3.0=23, 2557/1.8=20, 992/4.7=17 QG2 VAL 88 - HB2 CYS 369 far 2 100 3 - 3.4-56.2 QG1 VAL 119 - HB2 CYS 69 far 0 81 0 - 9.4-14.7 Violated in 3 structures by 0.23 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 2 out of 7 assignments used, quality = 0.83: QG1 VAL 88 + HB3 CYS 69 OK 62 68 93 99 2.0-10.5 2.1/2557=59, 8195/986=43, ~2561=39, 2564/1.8=36...(15) ?HB3 LEU 73 + HB3 CYS 69 OK 55 100 55 100 2.8-9.0 8276/1.8=98, 2555/3.0=64, 991/2544=33, 1904/6.0=14...(6) QG1 VAL 88 - HB3 CYS 369 far 3 68 5 - 3.1-55.6 QD1 LEU 93 - HB3 CYS 69 far 2 100 3 - 4.4-13.1 QD2 LEU 118 - HB3 CYS 69 far 0 87 0 - 9.8-15.7 QD1 LEU 118 - HB3 CYS 69 far 0 100 0 - 9.9-14.8 QD1 LEU 93 - HB3 CYS 369 far 0 100 0 - 10.0-51.8 Violated in 4 structures by 0.28 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 4 out of 9 assignments used, quality = 0.99: QD1 LEU 84 + HB2 CYS 69 OK 84 100 85 99 1.8-9.7 8323/984=59, 3002=44, 8321/4.7=40, 2996/6.0=39...(17) QD1 LEU 87 + HB2 CYS 69 OK 80 100 95 85 1.5-8.1 2560/1.8=27, 6.6/2561=21, 8273/2546=17, 2556/3.0=15...(17) ?HB3 LEU 73 + HB2 CYS 69 OK 35 95 75 49 4.0-8.2 2556/3.0=21, 2560/1.8=11, 990/4.7=9, 2573/6.3=8...(9) QD1 LEU 65 + HB2 CYS 69 OK 29 97 40 75 3.5-7.7 2398/2547=35, 6.3/2546=30, 2397/312=19, 2560/1.8=16...(6) QD2 LEU 89 - HB2 CYS 69 far 7 99 8 - 5.0-10.1 QD1 LEU 87 - HB2 CYS 369 far 5 100 5 - 2.0-58.1 QD1 LEU 84 - HB2 CYS 369 far 5 100 5 - 4.0-57.7 QD2 LEU 89 - HB2 CYS 369 far 0 99 0 - 6.2-51.9 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 6.5-12.1 Violated in 1 structures by 0.07 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 2 out of 6 assignments used, quality = 0.87: ?HB3 LEU 73 + HB2 CYS 69 OK 67 100 68 100 4.0-8.2 8275/1.8=99, 2555/3.0=65, 991/4.7=33, 1904/6.0=14...(9) QG1 VAL 88 + HB2 CYS 69 OK 60 68 90 99 1.9-9.6 2.1/2561=56, ~2557=42, 8195/984=42, 2562/1.8=42...(14) QD1 LEU 93 - HB2 CYS 69 far 5 100 5 - 5.1-13.5 QG1 VAL 88 - HB2 CYS 369 far 3 68 5 - 3.4-55.4 QD1 LEU 93 - HB2 CYS 369 far 0 100 0 - 9.3-52.1 QD1 LEU 118 - HB2 CYS 69 far 0 100 0 - 9.7-15.6 Violated in 3 structures by 0.16 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 2.2-4.6 5.2=100 HD3 PRO 109 - HD3 ARG 70 far 2 76 3 - 6.2-23.5 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 9 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 70 far 3 59 5 - 3.6-9.6 QG ARG 108 - HD3 ARG 70 far 3 100 3 - 4.6-21.9 HB2 ARG 44 - HD3 ARG 70 far 2 68 3 - 2.1-15.8 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 5.8-13.8 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 6.2-14.7 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 7.4-10.6 QB ALA 117 - HD3 ARG 70 far 0 99 0 - 8.7-19.0 HB3 ARG 78 - HD3 ARG 370 far 0 100 0 - 9.2-88.7 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 1 out of 8 assignments used, quality = 0.95: QD1 LEU 84 + HD3 ARG 70 OK 95 100 95 100 2.9-12.7 2570/1.8=82, 2574/3.0=81, 2572/3.0=76, 2573/3.2=55...(16) ?HB3 LEU 73 - HD3 ARG 70 poor 19 95 20 - 3.6-9.6 QD1 LEU 87 - HD3 ARG 70 far 10 100 10 - 2.9-11.6 QD1 LEU 84 - HD3 ARG 370 far 5 100 5 - 3.9-57.8 QD1 LEU 65 - HD3 ARG 70 far 2 97 3 - 5.5-12.3 QD2 LEU 45 - HD3 ARG 70 far 2 93 3 - 5.5-16.9 QD1 LEU 87 - HD3 ARG 370 far 0 100 0 - 6.1-55.1 QD2 LEU 89 - HD3 ARG 70 far 0 99 0 - 7.2-15.1 Violated in 12 structures by 0.70 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 16 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 83 - HD3 ARG 70 poor 14 63 23 - 2.2-10.6 QB LEU 84 - HD3 ARG 70 far 7 97 8 - 4.0-15.0 QD LYS 80 - HD3 ARG 70 poor 6 100 23 25 2.8-14.6 2853/2567=25 ?HB3 LEU 73 - HD3 ARG 70 far 3 29 10 - 3.6-9.6 QD LYS 80 - HD3 ARG 370 far 2 100 3 - 3.9-75.3 HB2 ARG 108 - HD3 ARG 70 far 2 87 3 - 4.8-23.8 HG3 PRO 109 - HD3 ARG 70 far 0 100 0 - 5.2-23.8 HB2 LEU 45 - HD3 ARG 70 far 0 97 0 - 5.4-18.8 QE MET 83 - HD3 ARG 370 far 0 63 0 - 5.6-55.3 QB LEU 84 - HD3 ARG 370 far 0 97 0 - 5.9-68.3 HG2 ARG 78 - HD3 ARG 70 far 0 76 0 - 7.0-14.0 HB2 LEU 62 - HD3 ARG 70 far 0 99 0 - 8.5-17.6 HG LEU 89 - HD3 ARG 70 far 0 93 0 - 8.5-20.2 HG2 ARG 78 - HD3 ARG 370 far 0 76 0 - 8.6-86.6 HB2 LEU 86 - HD3 ARG 70 far 0 85 0 - 8.6-14.7 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 2 out of 7 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 1.9-3.3 3.2=100 QG PRO 75 + HD3 ARG 70 OK 42 100 48 89 1.8-11.0 2580/3.0=20, 2576/1.8=19, 2.2/2590=19, ~2592=17...(17) QB GLU 76 - HD3 ARG 70 far 7 99 8 - 3.0-15.3 HB2 PRO 109 - HD3 ARG 70 far 2 99 3 - 3.2-22.3 QB GLN 82 - HD3 ARG 370 far 0 90 0 - 7.6-69.5 QB GLU 76 - HD3 ARG 370 far 0 99 0 - 8.2-68.0 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 8.4-14.3 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 1 out of 8 assignments used, quality = 0.90: QD1 LEU 84 + HD2 ARG 70 OK 90 100 90 100 2.5-13.6 2574/3.0=78, 2567/1.8=75, 2572/3.0=73, 2573/3.2=52...(14) QD1 LEU 87 - HD2 ARG 70 far 15 100 15 - 3.4-12.3 ?HB3 LEU 73 - HD2 ARG 70 far 14 95 15 - 4.3-9.7 QD1 LEU 84 - HD2 ARG 370 far 5 100 5 - 4.5-57.9 QD1 LEU 65 - HD2 ARG 70 far 2 97 3 - 5.4-11.9 QD2 LEU 45 - HD2 ARG 70 far 2 93 3 - 4.7-17.2 QD1 LEU 87 - HD2 ARG 370 far 0 100 0 - 6.4-56.2 QD2 LEU 89 - HD2 ARG 70 far 0 99 0 - 6.5-15.3 Violated in 16 structures by 1.19 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 8 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QG ARG 108 - HD2 ARG 70 far 5 100 5 - 3.8-21.6 ?HB3 LEU 73 - HD2 ARG 70 far 4 58 8 - 4.3-9.7 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 5.8-13.7 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 6.2-10.9 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 7.2-14.6 QB ALA 117 - HD2 ARG 70 far 0 97 0 - 8.8-19.2 HB3 ARG 78 - HD2 ARG 370 far 0 100 0 - 9.6-90.1 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.76: QD1 LEU 84 + HG3 ARG 70 OK 76 89 85 100 2.5-12.9 2574/1.8=83, 2996/3.9=55, 2570/3.0=49, 2573/2.5=48...(16) ?HB3 LEU 73 - HG3 ARG 70 poor 19 82 23 - 4.4-9.5 QD1 LEU 87 - HG3 ARG 70 far 9 89 10 - 4.0-10.8 QD1 LEU 84 - HG3 ARG 370 far 4 89 5 - 3.5-57.3 QD2 LEU 45 - HG3 ARG 70 far 2 80 3 - 3.5-16.5 QD1 LEU 87 - HG3 ARG 370 far 0 89 0 - 5.6-54.6 QD2 LEU 89 - HG3 ARG 70 far 0 88 0 - 6.5-15.1 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 7.2-11.6 Violated in 14 structures by 1.12 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 1 out of 10 assignments used, quality = 0.90: QD1 LEU 84 + QB ARG 70 OK 90 100 90 100 1.6-11.3 2996/2.5=79, 2574/2581=73, 2572/2.5=66, 2570/3.2=48...(17) ?HB3 LEU 73 - QB ARG 70 poor 17 95 33 54 4.1-9.1 2556/4.6=13, 2680/1010=12, 277/4.0=10, 990/3.3=9...(9) QD1 LEU 87 - QB ARG 70 poor 12 100 30 39 1.7-9.6 990/3.3=15, 2556/4.6=8, 2563/6.3=8, 2560/6.3=7 QD1 LEU 84 - QB ARG 370 far 5 100 5 - 3.5-39.4 QD1 LEU 87 - QB ARG 370 far 2 100 3 - 4.1-38.3 QD1 LEU 65 - QB ARG 70 far 2 97 3 - 5.1-9.3 QD2 LEU 45 - QB ARG 70 far 2 93 3 - 4.8-13.7 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 5.7-13.4 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 7.3-10.7 QD2 LEU 89 - QB ARG 370 far 0 99 0 - 9.4-35.8 Violated in 12 structures by 0.89 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 1 out of 8 assignments used, quality = 0.51: QD1 LEU 84 + HG2 ARG 70 OK 51 77 68 99 2.1-11.6 2572/1.8=64, 2996/1193=47, 2573/2581=42, 2570/3.0=41...(14) ?HB3 LEU 73 - HG2 ARG 70 far 10 70 15 - 3.6-11.0 QD1 LEU 87 - HG2 ARG 70 far 8 77 10 - 3.4-10.0 QD1 LEU 84 - HG2 ARG 370 far 2 77 3 - 2.7-58.2 QD1 LEU 87 - HG2 ARG 370 far 2 77 3 - 4.7-56.0 QD2 LEU 45 - HG2 ARG 70 far 2 68 3 - 4.6-16.8 QD2 LEU 89 - HG2 ARG 70 far 0 76 0 - 6.9-16.0 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 7.4-11.9 Violated in 16 structures by 1.51 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 10 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 5 46 10 - 3.5-14.2 ?HB3 LEU 73 - HG2 ARG 70 far 3 39 8 - 3.6-11.0 HB2 ARG 44 - HG2 ARG 70 far 1 54 3 - 2.2-14.7 QG ARG 108 - HG2 ARG 70 far 0 77 0 - 4.5-23.3 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 5.7-10.3 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 5.7-14.7 HB3 LYS 80 - HG2 ARG 370 far 0 46 0 - 6.0-94.0 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 6.6-14.1 QB ALA 117 - HG2 ARG 70 far 0 78 0 - 9.5-19.0 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 2 out of 9 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 1.9-3.4 3.2=100 QG PRO 75 + HD2 ARG 70 OK 33 100 38 87 2.2-11.7 2.2/2592=21, 2569/1.8=20, 2580/3.0=18, ~2678=14...(17) QB GLU 76 - HD2 ARG 70 far 7 99 8 - 4.2-16.2 HB2 PRO 109 - HD2 ARG 70 far 2 99 3 - 2.6-23.3 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 8.2-14.4 QB GLN 82 - HD2 ARG 370 far 0 90 0 - 8.8-70.0 HG LEU 93 - HD2 ARG 70 far 0 93 0 - 9.2-24.0 HB VAL 104 - HD2 ARG 70 far 0 89 0 - 9.4-27.4 QB GLU 76 - HD2 ARG 370 far 0 99 0 - 9.5-66.5 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 16 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 83 - HD2 ARG 70 far 11 63 18 - 2.1-11.4 QD LYS 80 - HD2 ARG 70 far 10 100 10 - 3.8-15.7 QB LEU 84 - HD2 ARG 70 far 5 97 5 - 4.2-15.9 HG3 PRO 109 - HD2 ARG 70 far 2 100 3 - 4.5-22.5 QD LYS 80 - HD2 ARG 370 far 2 100 3 - 4.4-74.1 HB2 ARG 108 - HD2 ARG 70 far 2 87 3 - 3.5-23.4 ?HB3 LEU 73 - HD2 ARG 70 far 1 29 5 - 4.3-9.7 HB2 LEU 45 - HD2 ARG 70 far 0 97 0 - 5.5-18.5 QB LEU 84 - HD2 ARG 370 far 0 97 0 - 5.7-66.8 QE MET 83 - HD2 ARG 370 far 0 63 0 - 6.7-56.4 HG2 ARG 78 - HD2 ARG 70 far 0 76 0 - 7.9-14.8 HB2 LEU 86 - HD2 ARG 70 far 0 85 0 - 8.1-15.2 HB2 LEU 62 - HD2 ARG 70 far 0 99 0 - 8.4-17.2 HG LEU 89 - HD2 ARG 70 far 0 93 0 - 9.0-20.2 HG2 ARG 78 - HD2 ARG 370 far 0 76 0 - 9.5-88.0 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 2 assignments used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.3-4.8 5.2=96, 1193/3.0=87, 213/3.0=75, 2996/2570=75...(18) HD3 PRO 109 - HD2 ARG 70 far 2 76 3 - 4.8-22.7 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 15 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 - HG3 ARG 70 poor 11 51 23 - 2.7-10.2 QD LYS 80 - HG3 ARG 70 far 11 89 13 - 2.3-15.0 HB2 LEU 45 - HG3 ARG 70 far 2 85 3 - 4.5-18.1 HB2 ARG 108 - HG3 ARG 70 far 2 73 3 - 4.3-24.9 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 4.6-14.7 QB LEU 84 - HG3 ARG 370 far 0 85 0 - 4.7-67.3 QE MET 83 - HG3 ARG 370 far 0 51 0 - 5.6-54.9 QD LYS 80 - HG3 ARG 370 far 0 89 0 - 5.9-74.6 HG3 PRO 109 - HG3 ARG 70 far 0 90 0 - 6.6-23.7 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 7.1-14.3 HB2 LEU 62 - HG3 ARG 70 far 0 88 0 - 7.3-16.5 HG LEU 89 - HG3 ARG 70 far 0 80 0 - 7.5-19.4 HB2 LEU 86 - HG3 ARG 70 far 0 71 0 - 8.7-14.4 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 9 assignments used, quality = 0.93: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.5 2.5=100 QG PRO 75 + HG3 ARG 70 OK 49 90 60 90 1.9-12.6 2.2/2682=30, 2.2/2678=30, 2569/3.0=16, ~2585=16...(16) QB GLU 76 - HG3 ARG 70 far 7 89 8 - 4.0-16.5 HB2 GLU 81 - HG3 ARG 70 far 3 53 5 - 3.5-17.7 HB2 PRO 109 - HG3 ARG 70 far 2 89 3 - 4.8-22.8 HB2 GLU 81 - HG3 ARG 370 far 1 53 3 - 4.2-90.2 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 7.0-12.8 QB GLN 82 - HG3 ARG 370 far 0 83 0 - 7.9-70.3 QB GLU 76 - HG3 ARG 370 far 0 89 0 - 9.5-67.1 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.46 A): 1 out of 18 assignments used, quality = 0.98: HG2 ARG 70 + QB ARG 70 OK 98 100 100 98 2.1-2.5 2.5=93, 1193/2.5=25, 2607/3.3=17, 285/4.0=14...(14) QB LEU 84 - QB ARG 70 poor 19 97 20 - 2.8-12.9 QE MET 83 - QB ARG 70 far 9 63 15 - 2.7-9.4 QD LYS 80 - QB ARG 70 far 5 100 5 - 3.5-13.8 QB LEU 84 - QB ARG 370 far 2 97 3 - 3.6-47.3 HB2 ARG 108 - QB ARG 70 far 0 87 0 - 5.4-21.6 QE MET 83 - QB ARG 370 far 0 63 0 - 5.5-38.5 QD LYS 80 - QB ARG 370 far 0 100 0 - 5.9-53.8 HB2 LEU 45 - QB ARG 70 far 0 97 0 - 6.1-14.6 HG LEU 89 - QB ARG 70 far 0 93 0 - 6.1-16.8 HG3 PRO 109 - QB ARG 70 far 0 100 0 - 6.7-21.2 HB2 LEU 62 - QB ARG 70 far 0 99 0 - 7.2-14.0 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 7.6-12.5 HB2 LEU 62 - HB2 GLU 53 far 0 85 0 - 7.8-12.8 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 7.8-13.3 HG2 ARG 78 - QB ARG 370 far 0 76 0 - 9.0-66.4 HB2 LEU 86 - QB ARG 370 far 0 85 0 - 9.3-68.6 Violated in 7 structures by 0.01 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 1 out of 7 assignments used, quality = 0.75: QG2 THR 56 + HB2 GLU 53 OK 75 77 98 100 1.8-5.5 2081/1.8=77, 2078/2.5=70, ~2101=45, 5.2/1709=37...(20) ?HB3 LEU 73 - QB ARG 70 poor 9 88 33 30 4.1-9.1 1905/2.5=11, 998/995=8, 3169/2573=6, 2679/1010=5...(6) HB3 LEU 62 - QB ARG 70 far 0 89 0 - 5.8-12.9 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 6.6-20.5 HB3 LEU 62 - HB2 GLU 53 far 0 72 0 - 7.9-13.9 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 9.7-66.5 HG3 GLN 91 - HB2 GLU 353 far 0 70 0 - 9.9-86.4 Violated in 6 structures by 0.12 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 5 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-3.3 3.2=100 HD3 PRO 75 + QB ARG 70 OK 55 97 58 99 1.9-10.7 2688/2.5=55, ~2687=37, 1010=34, 2678/2.5=33...(22) QD ARG 74 - QB ARG 70 poor 13 65 40 50 2.7-10.3 ~2655=32, 5.1/995=13, 5.9/1010=9, 5.9/2685=6 HD2 ARG 44 - QB ARG 70 far 7 92 8 - 2.0-13.3 HD3 ARG 108 - QB ARG 70 far 2 76 3 - 5.3-20.8 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-3.4 3.2=100 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.2-8.4 QD ARG 46 - QB ARG 70 far 0 73 0 - 7.0-11.0 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 7.4-21.4 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 8.1-13.6 HB2 PHE 50 - HB2 GLU 53 far 0 46 0 - 8.7-12.1 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 9.5-90.8 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 5 assignments used, quality = 0.87: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 PRO 75 + HG2 ARG 70 OK 50 76 68 97 2.0-11.6 2688/1193=39, 2678/1.8=36, 8315/2574=32, 2704/2608=30...(16) QD ARG 74 - HG2 ARG 70 poor 19 54 35 - 2.7-11.3 HD2 ARG 44 - HG2 ARG 70 far 5 73 8 - 4.1-15.7 HD3 ARG 108 - HG2 ARG 70 far 1 42 3 - 3.6-23.7 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.2-3.0 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 5.8-9.6 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 6.6-14.0 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 5 assignments used, quality = 0.93: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-3.0 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 50 89 58 98 1.8-12.3 2688/3.9=37, 2678=37, 1.8/2682=34, 2585/1.8=28...(18) QD ARG 74 - HG3 ARG 70 poor 19 65 30 - 3.6-11.5 HD2 ARG 44 - HG3 ARG 70 far 2 85 3 - 4.4-16.0 HD3 ARG 108 - HG3 ARG 70 far 1 51 3 - 4.2-23.1 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 4 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.2-3.0 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 6.1-10.5 QD ARG 46 - HG3 ARG 70 far 0 60 0 - 7.4-14.1 HB2 PHE 50 - HG3 ARG 70 far 0 49 0 - 9.2-15.9 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.0-3.8 3.9=100 HD3 PRO 109 - HG3 ARG 70 far 0 73 0 - 6.5-24.5 Violated in 1 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 2 out of 9 assignments used, quality = 0.91: HD2 PRO 75 + HD3 ARG 70 OK 72 100 73 100 1.8-10.8 3006/2567=62, 2687/5.2=51, 2706/2605=50, 2682/3.0=49...(18) HA GLN 71 + HD3 ARG 70 OK 66 89 75 100 2.5-7.8 2.9/273=72, ~274=53, ~276=44, ~285=43...(12) HB3 SER 111 - HD3 ARG 70 far 7 100 8 - 4.5-17.5 HA PRO 112 - HD3 ARG 70 far 2 90 3 - 6.1-20.0 HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 7.1-14.6 HA GLN 91 - HD3 ARG 70 far 0 68 0 - 7.5-20.5 HA ARG 46 - HD3 ARG 70 far 0 92 0 - 8.6-17.6 HB3 SER 79 - HD3 ARG 370 far 0 100 0 - 9.0-93.0 HA PHE 92 - HD3 ARG 70 far 0 100 0 - 9.8-24.3 Violated in 1 structures by 0.01 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.65: HA GLU 67 + HD3 ARG 70 OK 65 100 65 100 3.2-10.0 2593/1.8=85, 2596/3.0=59, 3.0/2602=57, ~2601=44...(9) HA GLU 76 - HD3 ARG 70 far 12 83 15 - 5.1-15.4 HA GLU 76 - HD3 ARG 370 far 0 83 0 - 8.8-86.4 HA3 GLY 39 - HD3 ARG 70 far 0 100 0 - 9.5-17.5 HA LEU 86 - HD3 ARG 70 far 0 76 0 - 9.9-15.1 Violated in 16 structures by 1.66 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 9 assignments used, quality = 0.87: HD2 PRO 75 + HD2 ARG 70 OK 70 100 70 100 2.1-11.6 3006/2570=59, 2687/2578=45, 2682/3.0=44, 2706/2606=44...(19) HA GLN 71 + HD2 ARG 70 OK 56 81 70 99 2.9-7.2 2.9/274=54, ~273=47, ~276=37, ~285=37...(13) HB3 SER 111 - HD2 ARG 70 far 0 99 0 - 6.1-17.9 HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 6.7-14.6 HA PRO 112 - HD2 ARG 70 far 0 83 0 - 7.2-20.2 HA ARG 46 - HD2 ARG 70 far 0 85 0 - 8.8-17.8 HA GLN 105 - HD2 ARG 70 far 0 68 0 - 9.0-27.3 HB3 SER 79 - HD2 ARG 370 far 0 100 0 - 9.5-91.3 HA PHE 92 - HD2 ARG 70 far 0 99 0 - 9.9-24.8 Violated in 1 structures by 0.01 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.61: HA GLU 67 + HD2 ARG 70 OK 61 100 63 99 1.9-9.3 2591/1.8=70, 3.0/2601=55, 2596/3.0=52, ~2602=36...(9) HA GLU 76 - HD2 ARG 70 far 0 73 0 - 6.1-16.4 HA3 GLY 39 - HD2 ARG 70 far 0 99 0 - 8.0-16.6 HA LEU 86 - HD2 ARG 70 far 0 65 0 - 9.6-15.7 Violated in 13 structures by 1.55 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 2 out of 7 assignments used, quality = 0.80: HD2 PRO 75 + HG3 ARG 70 OK 67 89 75 100 1.8-12.2 3006/2572=67, 2682=63, 2687/3.9=58, 1.8/2678=54...(19) HA GLN 71 + HG3 ARG 70 OK 40 56 73 99 2.8-6.6 ~285=50, ~276=46, 5.4/213=38, ~273=34...(14) HB3 SER 111 - HG3 ARG 70 far 6 84 8 - 4.1-17.7 HB3 SER 79 - HG3 ARG 70 far 2 87 3 - 5.1-15.1 HA ARG 46 - HG3 ARG 70 far 0 60 0 - 6.5-16.7 HA PRO 112 - HG3 ARG 70 far 0 58 0 - 7.2-18.5 HB3 SER 79 - HG3 ARG 370 far 0 87 0 - 9.8-92.0 Violated in 3 structures by 0.11 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 5 assignments used, quality = 0.69: HA GLU 67 + HG3 ARG 70 OK 69 89 78 100 3.1-7.6 2593/3.0=77, 2591/3.0=72, 2481/5.0=52, 196/4.9=50...(9) HA GLU 76 - HG3 ARG 70 far 3 60 5 - 4.8-17.0 HA3 GLY 39 - HG3 ARG 70 far 0 88 0 - 8.7-17.1 HA LEU 86 - HG3 ARG 70 far 0 53 0 - 9.3-14.6 HA GLU 76 - HG3 ARG 370 far 0 60 0 - 9.8-85.4 Violated in 17 structures by 0.97 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 3.1-5.4 989/3.2=92, 2607/3.0=79, 2599/1.8=67, 196/2591=59...(19) H LEU 73 + HD3 ARG 70 OK 24 60 43 92 3.8-8.4 4.6/2605=51, 319/5.2=31, 222/273=26, 8321/2567=22...(11) H ALA 115 - HD3 ARG 70 far 0 90 0 - 6.7-21.1 H GLU 41 - HD3 ARG 70 far 0 100 0 - 7.8-15.8 Violated in 3 structures by 0.03 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 + HD3 ARG 70 far 10 68 15 - 5.2-11.8 HE ARG 44 + HD3 ARG 70 far 4 89 5 - 4.2-16.9 H LEU 65 + HD3 ARG 70 far 0 81 0 - 7.6-14.6 Violated in 19 structures by 2.90 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.99: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 1.9-5.1 989/3.2=88, 2607/3.0=70, 3.0/2578=61, 2597/1.8=59...(18) H LEU 73 + HD2 ARG 70 OK 25 76 35 93 3.0-8.7 4.6/2606=44, 319/5.2=35, 8321/2570=21, 222/274=21...(15) H GLU 41 - HD2 ARG 70 far 0 99 0 - 6.4-15.6 H ALA 115 - HD2 ARG 70 far 0 78 0 - 6.7-20.7 Violated in 3 structures by 0.02 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 + HD2 ARG 70 poor 14 68 20 - 4.8-11.6 HE ARG 44 + HD2 ARG 70 far 4 89 5 - 2.6-17.2 H LEU 65 + HD2 ARG 70 far 0 81 0 - 7.3-13.4 Violated in 19 structures by 2.68 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.40: H GLU 67 + HD2 ARG 70 OK 40 100 40 99 4.4-10.4 3.0/2593=73, 2602/1.8=71, ~2591=49, ~2596=35...(10) QE PHE 47 - HD2 ARG 70 far 9 90 10 - 3.7-11.4 HH2 TRP 72 - HD2 ARG 70 far 2 95 3 - 6.0-14.2 HZ2 TRP 72 - HD2 ARG 70 far 0 83 0 - 6.3-13.6 Violated in 20 structures by 2.58 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.30: H GLU 67 + HD3 ARG 70 OK 30 100 30 100 4.2-10.6 2601/1.8=87, 3.0/2591=76, ~2593=59, ~2596=40...(10) QE PHE 47 - HD3 ARG 70 far 9 90 10 - 4.7-11.1 HH2 TRP 72 - HD3 ARG 70 far 2 95 3 - 5.2-14.1 HZ2 TRP 72 - HD3 ARG 70 far 0 83 0 - 6.8-13.5 Violated in 19 structures by 2.58 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 2 out of 4 assignments used, quality = 0.92: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.1-4.7 989/2.5=95, 2607/1.8=87, 4.9=86, 3.0/213=70...(21) H LEU 73 + HG3 ARG 70 OK 23 49 50 93 4.1-9.8 4.6/2604=45, 319/3.9=35, 8321/2572=23, 222/5.0=21...(14) H ALA 115 - HG3 ARG 70 far 0 77 0 - 6.5-19.2 H GLU 41 - HG3 ARG 70 far 0 90 0 - 8.0-15.6 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.63: H ARG 74 + HG3 ARG 70 OK 63 87 73 100 2.6-10.9 3659/1.8=83, 2610/3.9=71, 2605/3.0=65, 997=61...(16) H ARG 48 - HG3 ARG 70 far 1 51 3 - 5.6-16.3 Violated in 8 structures by 1.11 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.69: H ARG 74 + HD3 ARG 70 OK 69 99 70 100 2.6-9.9 3659/3.0=71, 2606/1.8=69, 2604/3.0=69, 2610/5.2=56...(13) H ARG 48 - HD3 ARG 70 far 0 63 0 - 8.6-16.1 Violated in 11 structures by 1.22 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.75: H ARG 74 + HD2 ARG 70 OK 75 100 75 100 3.9-11.1 2605/1.8=80, 3659/3.0=79, 2604/3.0=68, 314/2578=62...(16) H ARG 48 - HD2 ARG 70 far 0 89 0 - 7.9-16.3 Violated in 8 structures by 0.90 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-4.7 989/2.5=88, 3.0/1193=72, 4.9=65, 2603/1.8=53...(16) H ALA 115 - HG2 ARG 70 far 0 70 0 - 6.9-19.2 H GLU 41 - HG2 ARG 70 far 0 77 0 - 8.6-15.1 Violated in 12 structures by 0.14 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.58: H ARG 74 + HG2 ARG 70 OK 58 78 75 100 2.2-10.3 2604/1.8=76, 314/1193=73, 2605/3.0=62, 2606/3.0=60...(13) H ARG 48 - HG2 ARG 70 far 0 58 0 - 6.6-16.3 Violated in 5 structures by 0.91 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.5-2.9 3.0=100 H ALA 115 - HA ARG 70 far 0 96 0 - 9.3-18.2 H GLU 41 - HA ARG 70 far 0 100 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.77: H ARG 74 + HA ARG 70 OK 77 100 78 100 1.7-8.4 314=100, 289/319=43, 2704/2688=40, 2706/2687=40...(19) H ARG 48 - HA ARG 70 far 0 71 0 - 8.2-14.2 Violated in 3 structures by 0.73 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 2 out of 7 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLU 67 + HG2 GLN 71 OK 35 81 53 82 2.8-9.0 2.5/2455=34, 2.5/2452=30, 2253/271=24, 279/3.5=13...(10) HB2 LEU 68 - HG2 GLN 71 far 14 83 18 - 3.2-8.6 QG GLU 90 - HG2 GLN 71 far 5 100 5 - 3.1-16.5 HG3 MET 83 - HG2 GLN 71 far 0 99 0 - 7.7-14.7 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.4-17.5 HG3 MET 83 - HG2 GLN 371 far 0 99 0 - 9.3-92.3 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 12 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.2-3.0 3.0=100 QB GLU 90 - QB GLN 71 far 0 87 0 - 6.0-14.1 QB GLU 90 - HB3 GLN 64 far 0 74 0 - 6.6-14.9 HG2 GLU 113 - QB GLN 71 far 0 96 0 - 6.6-15.8 HG2 GLU 113 - HB3 GLN 64 far 0 83 0 - 7.6-16.1 QB GLU 90 - QB GLN 371 far 0 87 0 - 7.8-47.8 QG GLN 82 - QB GLN 371 far 0 99 0 - 9.1-50.2 HG3 GLN 64 - QB GLN 71 far 0 60 0 - 9.3-16.0 QG GLN 107 - QB GLN 71 far 0 92 0 - 9.4-23.1 HG3 GLN 59 - HB3 GLN 64 far 0 90 0 - 9.4-13.3 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 9.6-17.6 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 6 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 QB PRO 40 - HG3 GLN 71 far 6 76 8 - 3.3-10.6 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 4.2-11.5 QB PRO 40 - QG GLN 82 far 0 75 0 - 6.2-16.0 HA ARG 44 - QG GLN 82 far 0 82 0 - 9.0-15.8 HG2 GLN 71 - QG GLN 382 far 0 99 0 - 9.3-70.2 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 5 63 8 - 5.4-11.7 QB ALA 63 + HG2 GLN 71 far 0 98 0 - 6.8-14.1 Violated in 20 structures by 2.04 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 74 - HG3 GLN 71 poor 13 63 35 57 4.2-12.1 286/272=47, 2655/7.2=12, 237/2626=8 QG ARG 74 - QG GLN 82 far 2 62 3 - 4.3-12.5 QB ALA 63 - HG3 GLN 71 far 0 98 0 - 7.6-14.6 QB ALA 63 - QG GLN 82 far 0 98 0 - 8.5-17.8 QB ALA 63 - QG GLN 382 far 0 98 0 - 9.7-40.3 Violated in 19 structures by 1.58 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 16 assignments used, quality = 0.00: QG1 VAL 77 + QG GLN 82 poor 18 80 23 - 2.0-11.5 QG1 VAL 88 + QG GLN 82 far 2 88 3 - 4.9-10.0 QG1 VAL 88 + QG GLN 382 far 0 88 0 - 5.4-42.8 QD2 LEU 118 + QG GLN 82 far 0 98 0 - 5.9-15.3 QD1 LEU 93 + HG3 GLN 71 far 0 97 0 - 6.1-19.4 QD1 LEU 93 + QG GLN 82 far 0 96 0 - 6.2-15.1 QD1 LEU 93 + QG GLN 382 far 0 96 0 - 6.3-39.6 QD1 LEU 118 + QG GLN 82 far 0 98 0 - 6.8-16.6 QG1 VAL 88 + HG3 GLN 71 far 0 89 0 - 7.0-16.1 QG1 VAL 77 + HG3 GLN 371 far 0 81 0 - 7.5-56.9 QG1 VAL 77 + HG3 GLN 71 far 0 81 0 - 8.4-15.9 QD1 LEU 118 + QG GLN 382 far 0 98 0 - 8.4-34.5 QG1 VAL 88 + HG3 GLN 371 far 0 89 0 - 9.5-53.9 QG1 VAL 77 + QG GLN 382 far 0 80 0 - 9.6-39.7 Violated in 20 structures by 2.38 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 88 + HG2 GLN 71 far 0 78 0 - 6.8-15.1 QD1 LEU 93 + HG2 GLN 71 far 0 99 0 - 6.9-19.3 QG1 VAL 77 + HG2 GLN 371 far 0 68 0 - 8.0-57.1 QG1 VAL 88 + HG2 GLN 371 far 0 78 0 - 8.4-54.2 QG1 VAL 77 + HG2 GLN 71 far 0 68 0 - 9.3-15.9 Violated in 20 structures by 2.32 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 5 assignments used, quality = 0.00: HA PRO 75 + QG GLN 82 far 5 99 5 - 4.0-10.6 HA ARG 108 + QG GLN 82 far 5 65 8 - 4.1-17.8 HA GLN 107 + QG GLN 82 far 2 91 3 - 4.7-19.3 HA PRO 75 + QG GLN 382 far 0 99 0 - 8.2-66.8 HA PRO 75 + HG3 GLN 71 far 0 99 0 - 9.4-15.6 Violated in 19 structures by 3.20 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-3.8 3.5=100 HE22 GLN 101 - HG2 GLN 71 far 0 96 0 - 9.6-32.4 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 3.0-5.3 2341/2.5=88, 2626/1.8=83, 193/271=79, 5.1=75...(12) QE PHE 47 - HG2 GLN 71 far 9 90 10 - 3.0-9.6 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 8.1-11.8 Violated in 12 structures by 0.15 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 7 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-3.5 3.5=100 H ALA 43 - HG2 GLN 71 far 2 96 3 - 4.9-10.8 H ALA 42 - HG2 GLN 71 far 0 100 0 - 6.9-12.6 H GLN 82 - HG2 GLN 371 far 0 81 0 - 8.7-89.5 H GLU 85 - HG2 GLN 71 far 0 100 0 - 9.2-15.8 H GLU 85 - HG2 GLN 371 far 0 100 0 - 9.8-87.8 H GLN 82 - HG2 GLN 71 far 0 81 0 - 10.0-16.5 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 2 assignments used, quality = 0.98: H GLN 71 + HG2 GLN 71 OK 98 98 100 100 1.7-3.4 271=97, 272/1.8=73, 275/2.5=72, 2.9/1355=57...(15) H TYR 52 - HG2 GLN 71 far 0 81 0 - 9.8-17.8 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 2 assignments used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.3-4.1 3.5=100 HE22 GLN 101 - HG3 GLN 71 far 0 96 0 - 9.6-31.4 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 4.46 A): 1 out of 7 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 2.4-5.1 2341/2.5=84, 2622/1.8=73, 225/2628=69, 5.1=66...(11) QE PHE 47 - HG3 GLN 71 far 5 90 5 - 2.6-10.8 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 7.6-12.6 H TRP 72 - QG GLN 82 far 0 99 0 - 7.7-13.6 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 8.1-12.5 QE PHE 47 - QG GLN 382 far 0 90 0 - 8.5-53.3 QE PHE 47 - QG GLN 82 far 0 90 0 - 9.6-13.1 Violated in 16 structures by 0.33 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.1-4.0 3.5=100 H GLN 82 + QG GLN 82 OK 61 65 100 95 1.6-3.4 4.4=59, 3.0/305=41, 322/2934=33, 338/4.3=27...(15) H GLU 85 - QG GLN 82 far 17 100 18 - 2.6-6.7 H GLU 85 - QG GLN 382 far 2 100 3 - 4.5-69.0 H ALA 43 - HG3 GLN 71 far 0 87 0 - 5.5-11.4 H GLN 82 - QG GLN 382 far 0 65 0 - 5.8-70.3 H GLN 82 - HG3 GLN 371 far 0 65 0 - 7.1-89.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.2-13.3 H GLU 85 - HG3 GLN 371 far 0 100 0 - 8.6-87.5 H GLU 85 - HG3 GLN 71 far 0 100 0 - 9.5-16.6 HE21 GLN 71 - QG GLN 382 far 0 94 0 - 9.7-72.2 H GLN 82 - HG3 GLN 71 far 0 65 0 - 9.7-16.9 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 5 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 1.7-3.8 272=87, 271/1.8=76, 275/2.5=70, 2.9/1348=43...(12) H ARG 74 - QG GLN 82 far 2 65 3 - 4.2-12.2 H ARG 74 - HG3 GLN 71 far 0 65 0 - 5.9-11.8 H GLN 71 - QG GLN 382 far 0 91 0 - 9.1-69.0 H GLN 71 - QG GLN 82 far 0 91 0 - 9.4-14.9 Violated in 3 structures by 0.01 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.1-2.8 3.1=100 H TYR 52 - HB3 GLN 64 far 0 67 0 - 6.9-12.1 H TYR 52 - QB GLN 71 far 0 81 0 - 7.5-17.1 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.5-16.2 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.6-2.9 2.9=100 H GLN 71 - HA GLN 382 far 0 56 0 - 8.7-88.0 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 9 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 2.5-3.5 3.6=100 QE PHE 47 - HA GLN 71 far 0 97 0 - 6.1-10.9 H GLU 67 - HA GLN 71 far 0 60 0 - 6.3-10.8 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 7.6-11.6 H GLU 67 - HA GLN 82 far 0 29 0 - 7.8-17.4 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 8.3-11.2 QE PHE 47 - HA GLN 82 far 0 55 0 - 9.3-14.4 H TRP 72 - HA GLN 82 far 0 52 0 - 9.5-13.7 H GLU 67 - HA GLN 382 far 0 29 0 - 9.7-92.2 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.84: H TRP 72 + QB GLN 71 OK 84 85 100 99 1.8-3.9 3.9=76, 193/3.1=51, 1652/1628=41, 2626/2.5=40...(15) H GLU 67 - QB GLN 71 far 4 76 5 - 4.8-10.5 QE PHE 47 - QB GLN 71 far 2 100 3 - 4.1-9.1 H GLU 67 - HB3 GLN 64 far 0 63 0 - 5.1-8.0 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 6.5-10.4 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 6.6-11.3 Violated in 4 structures by 0.05 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 9 assignments used, quality = 0.90: QB ALA 43 + HB3 TRP 72 OK 90 100 90 100 1.7-6.0 1632/3.0=76, 223/3.9=62, 2635/1.8=61, 1652/228=59...(16) ?HB3 LEU 73 - HB3 TRP 72 poor 17 46 38 - 4.1-7.0 QG ARG 74 - HB3 TRP 72 far 9 63 15 - 3.4-8.5 QB ALA 95 - HB3 TRP 72 far 2 100 3 - 5.3-20.8 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 6.2-14.2 HG2 LYS 80 - HB3 TRP 72 far 0 99 0 - 6.6-17.7 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 6.8-12.6 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 7.6-12.5 HG2 LYS 80 - HB3 TRP 372 far 0 99 0 - 8.1-89.0 Violated in 3 structures by 0.15 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 7 assignments used, quality = 0.96: HG LEU 73 + HB3 TRP 72 OK 84 100 85 99 2.8-7.2 1936/2641=70, 5.4/993=40, 2636/1.8=39, 1934/4.2=38...(12) ?HB3 LEU 73 + HB3 TRP 72 OK 75 98 80 97 4.1-7.0 2636/1.8=49, 754/2641=45, 236/6.1=34, 8277/7.3=26...(11) QD2 LEU 93 - HB3 TRP 72 far 5 99 5 - 5.2-17.0 QD1 LEU 89 - HB3 TRP 72 far 3 68 5 - 4.9-14.4 QD1 LEU 45 - HB3 TRP 72 far 3 57 5 - 6.1-10.9 QD2 LEU 93 - HB3 TRP 372 far 0 99 0 - 8.6-47.0 QD1 LEU 89 - HB3 TRP 372 far 0 68 0 - 10.0-48.9 Violated in 2 structures by 0.04 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 9 assignments used, quality = 0.85: QB ALA 43 + HB2 TRP 72 OK 85 97 88 100 1.7-6.8 2633/1.8=90, 1632/3.0=86, 223/3.9=77, 1652/3.9=65...(11) HG2 LYS 80 - HB2 TRP 72 far 0 100 0 - 6.3-17.4 QB ALA 95 - HB2 TRP 72 far 0 99 0 - 6.4-21.0 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 6.5-14.6 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 6.5-12.6 HG2 LYS 80 - HB2 TRP 372 far 0 100 0 - 6.7-90.7 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 7.6-12.5 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 7.6-12.6 Violated in 6 structures by 0.30 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.34 A): 2 out of 4 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 TRP 72 OK 92 97 98 97 4.3-6.8 2634/1.8=46, 754/2646=45, 236/6.1=34, 1003/2647=31...(11) HG LEU 73 + HB2 TRP 72 OK 89 99 90 99 2.9-6.9 1936/2646=70, 5.4/2647=47, 2634/1.8=44, 1934/4.2=38...(11) QD2 LEU 93 - HB2 TRP 72 far 5 95 5 - 4.4-17.6 QD2 LEU 93 - HB2 TRP 372 far 0 95 0 - 9.2-47.5 Violated in 2 structures by 0.04 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 4 assignments used, quality = 0.94: HA CYS 69 + HB3 TRP 72 OK 94 97 98 100 2.6-5.7 2553=94, 2638/1.8=76, 123/124=69, 247/228=67...(10) HD3 ARG 108 - HB3 TRP 72 far 4 87 5 - 4.2-24.1 HD3 ARG 108 - HB3 TRP 372 far 2 87 3 - 5.9-80.9 HB2 PHE 92 - HB3 TRP 72 far 2 71 3 - 6.1-20.2 Violated in 1 structures by 0.04 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.84: HA CYS 69 + HB2 TRP 72 OK 84 90 93 100 2.5-6.5 2637/1.8=82, 123/122=70, 213/212=66, 2537/3.9=58...(9) HD3 ARG 108 - HB2 TRP 72 far 5 95 5 - 5.3-24.5 HD3 ARG 108 - HB2 TRP 372 far 0 95 0 - 6.6-81.4 Violated in 15 structures by 0.47 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 2.6-3.9 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 2.4-3.6 228=99, 229/1.8=77, 315/750=45, 1652/2633=44...(19) QE PHE 47 - HB3 TRP 72 far 2 89 3 - 2.9-10.3 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.1-6.5 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 4 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 1.7-4.4 750=90, 2646/1.8=74, 315/228=66, 316/3.9=50...(15) H ARG 108 - HB3 TRP 72 far 0 89 0 - 6.6-25.6 H CYS 49 - HB3 TRP 72 far 0 63 0 - 7.6-14.7 H ARG 78 - HB3 TRP 72 far 0 65 0 - 8.6-15.4 Violated in 7 structures by 0.05 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.89: H ARG 74 + HB3 TRP 72 OK 73 95 78 100 4.1-7.6 2647/1.8=82, 993=78, 289/750=75, 291/228=72...(11) H GLN 71 + HB3 TRP 72 OK 59 60 100 98 4.3-5.5 4.6/228=73, 7.4=36, 6.9/2637=35, 2928/7.6=30...(11) Violated in 1 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 = 0.52: H ARG 44 + HB3 TRP 72 OK 52 63 88 95 2.5-7.2 3.6/2633=83, 647/3.9=45, 703=14, 4.6/695=8...(9) H ARG 48 - HB3 TRP 72 far 6 63 10 - 5.3-12.2 Violated in 7 structures by 0.28 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 2.6-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.2-4.0 3.9=100 QE PHE 47 - HB2 TRP 72 far 7 89 8 - 3.5-10.9 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.4 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 4 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 2.0-4.6 4.6=84, 750/1.8=81, 315/3.9=64, 316/3.9=53...(16) H ARG 108 - HB2 TRP 72 far 0 89 0 - 6.6-25.8 H CYS 49 - HB2 TRP 72 far 0 63 0 - 8.5-15.8 H ARG 78 - HB2 TRP 72 far 0 65 0 - 9.9-16.6 Violated in 9 structures by 0.08 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.76: H ARG 74 + HB2 TRP 72 OK 76 98 78 100 4.0-7.4 289/2646=74, 993/1.8=71, 291/3.9=68, 999/7.3=32...(11) H ARG 48 - HB2 TRP 72 far 2 60 3 - 6.3-13.2 Violated in 18 structures by 1.04 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 2 out of 16 assignments used, quality = 0.93: QE MET 83 + HA LEU 73 OK 80 100 80 100 1.6-7.1 2937/1783=76, 8128/3.0=76, 1635/4.1=64, 8122/4.3=49...(22) HB3 ARG 74 + HA LEU 73 OK 67 71 100 94 4.2-5.8 5.6=59, 6.9/1783=31, 6.8/1899=29, 996/3.6=26...(11) HB2 LEU 86 - HA LEU 73 far 17 99 18 - 3.3-10.3 QB LEU 84 - HA LEU 73 far 16 89 18 - 4.7-10.1 HG2 ARG 70 - HA LEU 73 far 8 63 13 - 5.8-9.6 QE MET 83 - HA LEU 373 far 5 100 5 - 2.8-56.5 HB2 ARG 108 - HA LEU 73 far 2 98 3 - 3.4-23.1 QB LEU 84 - HA LEU 373 far 2 89 3 - 4.6-62.4 HG2 ARG 78 - HA LEU 73 lone 2 100 23 9 4.4-13.7 ~2801=3, ~2809=3 HB3 GLU 41 - HA LEU 73 far 2 76 3 - 4.6-17.0 HB2 ARG 108 - HA LEU 373 far 0 98 0 - 6.2-74.2 HG3 PRO 109 - HA LEU 73 far 0 73 0 - 7.6-22.9 QB ARG 48 - HA LEU 73 far 0 97 0 - 8.0-15.4 HB2 LEU 45 - HA LEU 73 far 0 89 0 - 9.3-15.2 HB2 LEU 86 - HA LEU 373 far 0 99 0 - 9.4-86.8 HG3 PRO 109 - HA LEU 373 far 0 73 0 - 9.8-72.1 Violated in 4 structures by 0.10 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-3.0 1899=96, 753/3.0=91, 1900/2.9=90, 1894/1783=80...(12) QD2 LEU 87 - HA LEU 73 poor 18 65 33 83 3.6-7.6 3134/1783=44, 3110/4.1=32, 6.9/3061=21, ~1933=19...(9) QD2 LEU 87 - HA LEU 373 far 2 65 3 - 5.0-57.0 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 6.9-11.6 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.63: QD1 LEU 86 + HA LEU 73 OK 40 92 45 98 1.8-7.5 3061=92, 3068/1783=64, 3081/1853=12, 3053/2.9=9...(7) ?HB3 LEU 73 + HA LEU 73 OK 38 91 100 42 2.2-3.0 3264/8.0=21, 225/7.3=16, 260/8.8=7, 194/1853=6 QD1 LEU 86 - HA LEU 373 far 0 92 0 - 9.0-57.7 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 4 assignments used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 PRO 112 - HB3 ARG 74 far 0 100 0 - 7.4-17.3 HA ARG 74 - HB3 GLU 41 far 0 91 0 - 8.7-18.9 HA ALA 102 - HB3 ARG 74 far 0 99 0 - 9.4-31.7 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 1 out of 12 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 81 far 13 86 15 - 3.5-13.8 HA ARG 74 - HB3 GLU 113 far 4 75 5 - 5.2-19.1 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.5-6.2 HA ARG 74 - HB3 GLU 81 far 0 86 0 - 5.5-15.0 HD2 PRO 112 - HB2 ARG 74 far 0 100 0 - 7.5-16.9 HA ARG 74 - HB3 GLU 381 far 0 86 0 - 7.5-86.3 HD2 PRO 112 - HB3 GLU 413 far 0 75 0 - 8.5-89.3 HA ALA 102 - HB2 ARG 74 far 0 100 0 - 8.6-31.2 HA GLN 64 - HB3 GLU 113 far 0 68 0 - 8.6-15.5 HA ALA 102 - HB3 GLU 81 far 0 86 0 - 9.3-28.8 HD2 PRO 112 - HB3 GLU 381 far 0 86 0 - 9.3-91.4 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 4 assignments used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 2.4-4.3 4.2=95, 1265/2.1=90, 3.0/1270=79, 3.0/994=36...(11) HA ALA 102 - QD ARG 74 far 0 99 0 - 6.2-28.9 HD2 PRO 112 - QD ARG 74 far 0 100 0 - 7.6-17.2 HA PRO 98 - QD ARG 74 far 0 76 0 - 10.0-29.1 Violated in 3 structures by 0.01 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.0-3.3 3.4=100 HA ARG 74 - HG LEU 45 far 0 58 0 - 7.2-19.3 HA ALA 102 - QG ARG 74 far 0 99 0 - 8.0-28.6 HD2 PRO 112 - QG ARG 74 far 0 100 0 - 8.0-16.3 HA PHE 50 - HG LEU 45 far 0 60 0 - 8.9-13.7 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.43: HA ARG 70 + QG ARG 74 OK 43 57 83 90 1.9-9.9 3.6/286=55, 2610/4.3=31, 2688/4.4=29, 2687/4.4=20...(11) HA MET 83 - QG ARG 74 far 11 90 13 - 4.5-10.2 HD2 PRO 109 - QG ARG 74 far 7 92 8 - 5.1-23.6 HA ARG 70 - HG LEU 45 far 0 28 0 - 6.3-17.4 HD2 PRO 109 - QG ARG 374 far 0 92 0 - 6.6-54.7 Violated in 4 structures by 0.78 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 2 out of 6 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 1.9-2.1 2.1=100 HD3 PRO 75 + QG ARG 74 OK 40 85 55 86 1.9-5.0 3.8/1265=34, 4.4=31, 2677/2.5=21, 2704/4.3=19...(13) HD2 ARG 44 - HG LEU 45 far 6 51 13 - 4.0-8.0 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 5.7-13.6 QD ARG 74 - HG LEU 45 far 0 60 0 - 7.8-19.3 HD3 PRO 75 - HG LEU 45 far 0 44 0 - 8.7-19.7 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 8 assignments used, quality = 0.00: HG2 GLU 41 + HG LEU 45 poor 11 57 20 - 5.2-12.0 QB GLN 107 + QG ARG 74 far 4 71 5 - 5.4-22.2 HB2 LEU 87 + QG ARG 74 far 2 100 3 - 5.8-13.9 HB VAL 88 + QG ARG 74 far 0 100 0 - 7.5-17.0 HG2 GLU 41 + QG ARG 74 far 0 99 0 - 7.5-18.9 HB2 LEU 87 + HG LEU 45 far 0 60 0 - 7.7-19.4 HB2 LEU 87 + QG ARG 374 far 0 100 0 - 8.6-67.1 QB GLN 107 + QG ARG 374 far 0 71 0 - 9.7-37.3 Violated in 20 structures by 1.98 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: QB GLN 107 + QD ARG 74 far 2 92 3 - 5.5-23.0 HB2 LEU 87 + QD ARG 74 far 0 95 0 - 6.7-15.8 HG2 GLU 41 + QD ARG 74 far 0 100 0 - 7.3-21.0 HB VAL 88 + QD ARG 74 far 0 98 0 - 8.4-17.2 HB2 LEU 87 + QD ARG 374 far 0 95 0 - 8.8-65.0 Violated in 20 structures by 4.43 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 6 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 - QD ARG 74 far 1 50 3 - 4.3-7.3 QB ALA 43 - QD ARG 74 far 0 78 0 - 5.0-11.0 QG ARG 66 - QD ARG 74 far 0 100 0 - 5.7-14.8 HG LEU 45 - QD ARG 74 far 0 63 0 - 7.8-19.3 QB ALA 95 - QD ARG 74 far 0 71 0 - 9.5-21.5 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 17 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QE MET 83 - QG ARG 74 poor 16 63 25 - 1.9-9.1 HB3 GLU 41 - HG LEU 45 far 4 58 8 - 3.8-10.4 QB ARG 48 - HG LEU 45 far 3 44 8 - 3.7-8.1 HG LEU 86 - QG ARG 74 far 2 100 3 - 3.7-11.9 QE MET 83 - QG ARG 374 far 0 63 0 - 4.8-40.1 HG LEU 84 - QG ARG 74 far 0 89 0 - 6.2-14.2 HG LEU 84 - QG ARG 374 far 0 89 0 - 6.4-64.4 HG LEU 87 - QG ARG 74 far 0 99 0 - 7.0-12.4 QB ARG 48 - QG ARG 74 far 0 85 0 - 7.3-16.7 HG LEU 87 - HG LEU 45 far 0 58 0 - 7.5-18.9 QE MET 83 - HG LEU 45 far 0 31 0 - 7.5-17.0 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 8.0-17.2 HG3 PRO 112 - QG ARG 74 far 0 83 0 - 8.3-15.8 HG LEU 86 - HG LEU 45 far 0 59 0 - 8.4-17.3 HG LEU 87 - QG ARG 374 far 0 99 0 - 8.8-69.5 HB3 ARG 74 - HG LEU 45 far 0 59 0 - 9.4-20.7 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 13 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 46 - HG LEU 45 poor 15 60 25 - 3.0-7.0 HB3 GLU 81 - QG ARG 74 far 0 89 0 - 5.6-15.1 HB3 GLU 113 - QG ARG 74 far 0 100 0 - 5.9-17.8 HB2 LEU 93 - QG ARG 74 far 0 99 0 - 6.6-19.8 HB2 ARG 74 - HG LEU 45 far 0 60 0 - 8.1-19.8 HB2 LEU 93 - HG LEU 45 far 0 57 0 - 8.7-24.8 QB ARG 46 - QG ARG 74 far 0 100 0 - 8.9-14.1 HB2 LEU 93 - QG ARG 374 far 0 99 0 - 8.9-60.5 HB3 GLN 101 - QG ARG 74 far 0 63 0 - 9.6-27.0 HB3 GLU 81 - QG ARG 374 far 0 89 0 - 9.6-65.0 HB2 LEU 65 - HG LEU 45 far 0 37 0 - 9.7-15.5 HB3 PRO 112 - QG ARG 74 far 0 93 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 1.9-3.4 3.2=100 HD3 PRO 75 + HB3 ARG 74 OK 70 73 100 96 1.8-5.1 4.8=47, 1.8/2684=40, 3.6/2693=34, 2704/3.9=30...(14) HD2 ARG 70 - HB3 ARG 74 far 12 68 18 - 3.8-13.6 HD2 ARG 44 - HB3 GLU 41 poor 8 74 48 23 3.1-10.6 ~650=19, 705/1343=4 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 6.3-19.3 HD2 ARG 44 - HB3 ARG 74 far 0 85 0 - 7.0-15.1 HD2 ARG 70 - HB3 GLU 41 far 0 58 0 - 8.0-18.3 HD3 PRO 75 - HB3 GLU 41 far 0 63 0 - 9.2-19.7 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 3 out of 18 assignments used, quality = 0.99: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 1.9-3.3 3.2=100 HD3 PRO 75 + HB2 ARG 74 OK 57 60 100 96 1.6-5.1 4.8=54, ~2684=39, 2662/1.8=31, 5.9/1270=28...(13) HA LEU 73 + HB2 ARG 74 OK 24 63 50 77 3.9-6.1 5.6=33, 6.6/1270=20, ~2669=16, 2648/1.8=15...(11) HD2 ARG 70 - HB2 ARG 74 poor 13 81 38 42 3.4-12.5 2606/3.9=26, 2592/4.8=14, 2576/5.9=5, 1922/6.9=3 HD2 ARG 70 - HB3 GLU 113 poor 12 54 23 - 3.2-19.1 HD3 PRO 75 - HB3 GLU 113 far 5 38 13 - 4.2-18.0 QD ARG 74 - HB3 GLU 81 far 4 79 5 - 4.5-16.5 HD2 ARG 44 - HB2 ARG 74 far 2 73 3 - 5.4-15.0 HD2 ARG 70 - HB3 GLU 381 far 2 63 3 - 5.2-88.1 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 5.5-14.8 QD ARG 74 - HB3 GLU 113 far 0 68 0 - 5.7-19.7 HA LEU 73 - HB3 GLU 81 far 0 48 0 - 5.7-14.1 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 6.0-17.9 HD3 PRO 75 - HB3 GLU 381 far 0 46 0 - 7.1-88.4 HD2 ARG 44 - HB3 GLU 81 far 0 57 0 - 9.2-19.7 HA LEU 73 - HB3 GLU 113 far 0 40 0 - 9.8-18.4 HD3 PRO 97 - HB3 GLU 413 far 0 38 0 - 9.9-88.2 HA LEU 73 - HB3 GLU 413 far 0 40 0 - 9.9-77.1 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 19 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 - HB3 GLU 113 poor 19 75 25 - 2.8-13.3 QG ARG 66 - HB3 GLU 81 far 2 85 3 - 3.8-19.4 ?HB3 LEU 73 - HB2 ARG 74 far 1 50 3 - 3.6-7.4 QG ARG 74 - HB3 GLU 81 far 0 86 0 - 5.6-15.1 QG ARG 74 - HB3 GLU 113 far 0 75 0 - 5.9-17.8 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 6.4-16.2 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.7-12.5 QB ALA 95 - HB3 GLU 413 far 0 46 0 - 7.9-56.6 HG LEU 45 - HB2 ARG 74 far 0 63 0 - 8.1-19.8 QB ALA 43 - HB3 GLU 381 far 0 61 0 - 8.7-54.5 QB ALA 43 - HB3 GLU 81 far 0 61 0 - 9.5-18.4 QG ARG 74 - HB3 GLU 381 far 0 86 0 - 9.6-65.0 QB ALA 95 - HB2 ARG 74 far 0 71 0 - 9.8-22.1 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 9.9-66.2 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 9 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 45 - HB3 GLU 41 far 5 54 10 - 3.8-10.4 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 5.7-7.4 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.3-12.2 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 7.5-15.2 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 8.0-17.2 HG LEU 45 - HB3 ARG 74 far 0 63 0 - 9.4-20.7 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 9 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB3 ARG 74 far 2 89 3 - 3.7-16.5 HB2 LEU 93 - HB3 ARG 74 far 0 99 0 - 6.2-22.5 HB2 ARG 74 - HB3 GLU 41 far 0 93 0 - 6.7-20.1 HB3 GLU 113 - HB3 ARG 74 far 0 100 0 - 7.0-20.0 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 7.3-10.2 HB3 GLU 81 - HB3 ARG 374 far 0 89 0 - 9.2-85.3 HB2 LEU 93 - HB3 ARG 374 far 0 99 0 - 9.4-80.3 HB3 PRO 112 - HB3 ARG 74 far 0 93 0 - 9.8-18.6 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 32 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 poor 13 63 20 - 2.9-10.8 HG LEU 84 - HB3 GLU 81 far 4 71 5 - 3.4-8.6 HB3 ARG 74 - HB3 GLU 81 far 2 85 3 - 3.7-16.5 QE MET 83 - HB3 GLU 81 far 0 48 0 - 4.3-8.8 QE MET 83 - HB3 GLU 381 far 0 48 0 - 4.5-55.0 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 4.6-13.7 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 4.8-7.3 HG LEU 84 - HB3 GLU 113 far 0 61 0 - 5.0-15.4 HG LEU 86 - HB3 GLU 413 far 0 75 0 - 5.5-80.2 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 5.5-17.5 QE MET 83 - HB2 ARG 374 far 0 63 0 - 5.7-55.8 QE MET 83 - HB3 GLU 113 far 0 40 0 - 6.4-15.5 QE MET 83 - HB3 GLU 413 far 0 40 0 - 6.5-49.9 HB3 GLU 41 - HB2 ARG 74 far 0 99 0 - 6.7-20.1 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 6.8-12.8 HG LEU 84 - HB2 ARG 374 far 0 89 0 - 6.8-83.4 HB3 ARG 74 - HB3 GLU 113 far 0 75 0 - 7.0-20.0 QB ARG 48 - HB2 ARG 74 far 0 85 0 - 7.2-18.1 HG3 PRO 112 - HB2 ARG 74 far 0 83 0 - 7.3-17.6 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 7.8-14.5 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 8.0-12.8 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 8.1-14.2 HG LEU 87 - HB3 GLU 413 far 0 73 0 - 8.5-81.9 HG LEU 86 - HB3 GLU 113 far 0 75 0 - 9.0-17.3 HB3 ARG 74 - HB3 GLU 381 far 0 85 0 - 9.2-85.3 HG3 PRO 112 - HB3 GLU 381 far 0 65 0 - 9.3-92.7 HG LEU 84 - HB3 GLU 413 far 0 61 0 - 9.4-85.3 HG LEU 84 - HB3 GLU 381 far 0 71 0 - 9.4-91.2 HG LEU 87 - HB2 ARG 374 far 0 99 0 - 9.5-88.8 QB ARG 48 - HB3 GLU 113 far 0 57 0 - 9.7-19.4 HG3 PRO 112 - HB3 GLU 413 far 0 56 0 - 9.8-87.1 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 2 assignments used, quality = 0.00: H LEU 87 + QD ARG 74 far 0 73 0 - 7.4-14.4 H ARG 46 + QD ARG 74 far 0 100 0 - 8.5-15.9 Violated in 20 structures by 5.50 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.03 A): 2 out of 4 assignments used, quality = 0.87: H LEU 73 + QD ARG 74 OK 83 89 95 99 2.5-6.2 289/5.1=54, 5.9/2653=45, 6.7/1270=40, 2707/5.9=34...(14) H ARG 78 + QD ARG 74 OK 22 87 30 86 4.2-9.5 2673/2.1=64, 2672/3.2=32, 296/311=22, 301/5.9=15...(7) H ARG 108 - QD ARG 74 far 7 99 8 - 2.6-24.8 H ARG 108 - QD ARG 374 far 0 99 0 - 8.4-54.4 Violated in 6 structures by 0.09 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: H LEU 84 + HA ARG 74 far 5 98 5 - 3.7-12.4 H LEU 84 + HA ARG 374 far 0 98 0 - 7.2-87.7 H GLY 106 + HA ARG 74 far 0 97 0 - 9.0-28.5 Violated in 20 structures by 3.18 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.67: H TRP 72 + HA ARG 74 OK 67 93 75 95 4.5-8.2 291/3.0=70, 315/5.9=32, 1341/6.2=30, 1853/5.4=19...(10) HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 7.0-10.9 H GLU 67 - HA ARG 74 far 0 63 0 - 7.5-16.0 QE PHE 47 - HA ARG 74 far 0 98 0 - 7.5-12.8 Violated in 17 structures by 0.87 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 1 out of 7 assignments used, quality = 0.28: H ARG 78 + HB3 ARG 74 OK 28 97 35 81 3.3-9.9 2673/2.5=53, 296/1012=30, 2714/2693=18, 301/4.8=12...(9) H ARG 108 - HB3 ARG 74 far 4 83 5 - 3.8-26.8 H LEU 84 - HB3 ARG 74 far 2 97 3 - 4.9-13.7 H ARG 108 - HB3 ARG 374 far 0 83 0 - 6.4-75.3 H GLY 106 - HB3 ARG 74 far 0 57 0 - 7.1-30.4 H ARG 78 - HB3 GLU 41 far 0 88 0 - 9.7-22.6 H LEU 84 - HB3 ARG 374 far 0 97 0 - 9.7-86.6 Violated in 19 structures by 2.54 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 1 out of 6 assignments used, quality = 0.24: H ARG 78 + QG ARG 74 OK 24 100 28 87 3.6-10.4 2672/2.5=71, 296/7.7=16, 301/4.4=16, 300/8.1=13...(7) H ARG 108 - QG ARG 74 far 7 97 8 - 3.8-23.9 H CYS 49 - HG LEU 45 far 1 60 3 - 5.4-10.6 H LEU 84 - QG ARG 74 far 0 83 0 - 6.0-12.1 H ARG 108 - QG ARG 374 far 0 97 0 - 7.1-56.1 H LEU 84 - QG ARG 374 far 0 83 0 - 8.7-66.2 Violated in 19 structures by 2.94 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 4 assignments used, quality = 0.00: H GLN 107 + QG ARG 74 far 4 87 5 - 5.2-26.1 H SER 111 + QG ARG 74 far 3 68 5 - 6.2-18.6 HE21 GLN 107 + QG ARG 74 far 0 99 0 - 7.4-26.4 H GLN 107 + QG ARG 374 far 0 87 0 - 9.1-54.9 Violated in 19 structures by 7.06 A. Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 3 out of 4 assignments used, quality = 1.00: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 QD ARG 74 + HD2 PRO 75 OK 50 97 55 95 3.3-6.0 2653/3.8=35, 3.2/2684=35, 1270/4.8=33, 5.1/2706=26...(15) HD3 ARG 70 + HD2 PRO 75 OK 45 83 58 95 1.8-10.8 2567/3006=28, 3.0/2682=27, 5.2/2687=25, 1.8/2592=25...(17) HD2 ARG 44 - HD2 PRO 75 far 0 100 0 - 7.3-15.4 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 3 out of 7 assignments used, quality = 0.68: HB3 ARG 78 + HA PRO 75 OK 47 96 55 90 2.6-9.0 1645/1643=65, 4.1/2714=35, 6.6/2694=25, 1019/6.4=21...(9) HG3 ARG 70 + HA PRO 75 OK 25 96 28 95 2.2-15.2 2572/3007=56, 2678/3.6=36, 2682/3.6=35, 2604/5.9=29...(12) QG ARG 108 + HA PRO 75 OK 20 96 33 66 2.1-18.3 3632/3.6=30, 3629/2694=26, 1009/3.5=11, 2678/3.6=9...(7) ?HB3 LEU 73 - HA PRO 75 poor 14 57 48 50 4.7-7.6 997/5.9=19, 2678/3.6=15, 2682/3.6=15, 1645/1643=14 QG ARG 108 - HA PRO 375 far 2 96 3 - 5.6-63.2 QB ALA 117 - HA PRO 75 far 0 87 0 - 9.7-19.9 QB ALA 63 - HA PRO 75 far 0 98 0 - 9.9-18.1 Violated in 9 structures by 0.63 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 2 out of 8 assignments used, quality = 0.86: HB3 ARG 74 + HD3 PRO 75 OK 73 76 100 97 1.8-5.1 2684/1.8=54, 4.8=48, 3.9/2704=41, 2693/3.6=29...(13) HG LEU 84 + HD3 PRO 75 OK 47 100 53 90 2.0-15.3 2.1/8315=48, ~3006=46, ~2683=22, ~2697=19...(9) HG LEU 86 - HD3 PRO 75 far 14 92 15 - 3.7-13.2 HG3 PRO 112 - HD3 PRO 75 far 5 100 5 - 4.7-15.1 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 6.5-12.7 HG LEU 84 - HD3 PRO 375 far 0 100 0 - 6.8-87.9 HG LEU 87 - HD3 PRO 375 far 0 96 0 - 7.3-87.0 HB3 GLU 41 - HD3 PRO 75 far 0 71 0 - 9.2-19.7 Violated in 7 structures by 0.23 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 2 out of 9 assignments used, quality = 0.78: HG3 ARG 70 + HD3 PRO 75 OK 72 100 73 100 1.8-12.3 3.9/2688=54, 2682/1.8=49, 997/2704=40, 2572/8315=39...(18) ?HB3 LEU 73 + HD3 PRO 75 OK 21 58 68 53 2.1-8.0 997/2704=26, 2682/1.8=17, 213/2688=12, 2676/3.6=10 QG ARG 108 - HD3 PRO 75 poor 19 100 23 86 2.0-19.5 ~3637=50, 3632/1.8=41, ~3638=38, 2676/3.6=10...(6) HB3 ARG 78 - HD3 PRO 75 far 12 100 13 - 4.1-11.4 QG ARG 108 - HD3 PRO 375 far 2 100 3 - 2.1-62.0 HB2 ARG 44 - HD3 PRO 75 far 0 60 0 - 7.8-15.3 QB ALA 63 - HD3 PRO 75 far 0 87 0 - 8.0-15.0 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 8.7-15.2 HB3 ARG 78 - HD3 PRO 375 far 0 100 0 - 10.0-87.4 Violated in 1 structures by 0.02 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.89: HB2 LEU 73 + HD3 PRO 75 OK 71 95 75 100 1.8-8.2 1.8/2681=72, ~3264=69, 4.6/2704=56, 4.0/2703=52...(14) ?HB3 LEU 73 + HD3 PRO 75 OK 61 91 75 90 2.1-8.0 998/2704=39, 752/2703=35, 1905/2688=29, 239/6.7=24...(11) QB ALA 116 - HD3 PRO 75 far 0 76 0 - 8.9-16.5 Violated in 6 structures by 0.47 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 2 out of 9 assignments used, quality = 0.85: QD1 LEU 84 + HD3 PRO 75 OK 67 100 68 100 1.7-11.5 3006/1.8=84, 8315=58, 2996/2688=53, 3007/3.6=51...(17) ?HB3 LEU 73 + HD3 PRO 75 OK 53 95 65 86 2.1-8.0 2683/1.8=40, 2697/2.9=31, 2695/3.6=26, 1003/2704=22...(11) QD1 LEU 87 - HD3 PRO 75 far 10 100 10 - 4.1-11.7 QD1 LEU 84 - HD3 PRO 375 far 2 100 3 - 4.9-56.7 QD1 LEU 87 - HD3 PRO 375 far 2 100 3 - 5.3-53.9 QD2 LEU 89 - HD3 PRO 75 far 0 99 0 - 5.8-14.8 QD1 LEU 65 - HD3 PRO 75 far 0 98 0 - 7.6-12.6 QD2 LEU 89 - HD3 PRO 375 far 0 99 0 - 8.3-52.0 QD2 LEU 45 - HD3 PRO 75 far 0 92 0 - 8.8-16.5 Violated in 4 structures by 0.19 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 7 assignments used, quality = 0.74: ?HB3 LEU 73 + HD3 PRO 75 OK 74 100 75 98 2.1-8.0 999/2704=86, 753/2703=42, 1904/2688=27, 1899/6.7=20...(12) QD1 LEU 93 - HD3 PRO 75 far 5 100 5 - 5.3-16.9 QG1 VAL 88 - HD3 PRO 75 lone 1 68 35 2 4.1-14.0 3146/2583=2 QD1 LEU 93 - HD3 PRO 375 far 0 100 0 - 8.0-51.8 QD2 LEU 118 - HD3 PRO 75 far 0 87 0 - 8.1-19.1 QD1 LEU 118 - HD3 PRO 75 far 0 100 0 - 8.2-19.5 QG1 VAL 88 - HD3 PRO 375 far 0 68 0 - 9.5-55.7 Violated in 6 structures by 0.70 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 3 out of 9 assignments used, quality = 0.83: HG3 ARG 70 + HD2 PRO 75 OK 72 100 73 100 1.8-12.2 2572/3006=59, 3.9/2687=52, 2594=51, 2678/1.8=48...(18) QG ARG 108 + HD2 PRO 75 OK 22 100 23 97 1.7-21.0 2.5/3637=73, 2.5/3638=56, 3632=52, 3629/1735=19...(9) ?HB3 LEU 73 + HD2 PRO 75 OK 21 58 68 52 2.6-8.2 997/2706=25, 2678/1.8=18, 213/2687=12, 2676/3.6=10 HB3 ARG 78 - HD2 PRO 75 far 17 100 18 - 3.2-11.8 QG ARG 108 - HD2 PRO 375 far 2 100 3 - 2.8-61.6 QB ALA 63 - HD2 PRO 75 far 0 87 0 - 8.2-16.1 HB2 ARG 44 - HD2 PRO 75 far 0 60 0 - 8.9-15.7 HB3 LEU 68 - HD2 PRO 75 far 0 90 0 - 9.1-15.4 QB ALA 117 - HD2 PRO 75 far 0 98 0 - 9.8-19.0 Violated in 3 structures by 0.12 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 2 out of 9 assignments used, quality = 0.84: QD1 LEU 84 + HD2 PRO 75 OK 65 93 70 100 1.8-12.2 3006=93, 8315/1.8=53, 2996/2687=53, 3007/3.6=52...(17) ?HB3 LEU 73 + HD2 PRO 75 OK 54 96 63 90 2.6-8.2 2680/1.8=42, 2697/2.9=33, 2695/3.6=28, 1003/2706=28...(12) QD1 LEU 87 - HD2 PRO 75 far 7 93 8 - 5.3-10.5 QD1 LEU 84 - HD2 PRO 375 far 2 93 3 - 3.6-57.2 QD1 LEU 87 - HD2 PRO 375 far 0 93 0 - 6.4-54.5 QD2 LEU 89 - HD2 PRO 75 far 0 90 0 - 6.9-16.1 QD1 LEU 65 - HD2 PRO 75 far 0 100 0 - 7.8-13.1 QD2 LEU 89 - HD2 PRO 375 far 0 90 0 - 8.6-51.6 QD2 LEU 45 - HD2 PRO 75 far 0 73 0 - 9.7-17.1 Violated in 7 structures by 0.34 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 2 out of 7 assignments used, quality = 0.80: HB3 ARG 74 + HD2 PRO 75 OK 74 76 100 97 1.2-4.9 4.8=52, 2677/1.8=47, 3.9/2706=43, 2693/3.6=31...(14) HG LEU 84 + HD2 PRO 75 OK 24 100 25 95 1.5-16.7 2.1/3006=74, ~8315=32, 2677/1.8=30, ~2680=25...(9) HG LEU 86 - HD2 PRO 75 far 11 92 13 - 4.5-12.3 HG3 PRO 112 - HD2 PRO 75 far 2 100 3 - 3.6-15.7 HG LEU 84 - HD2 PRO 375 far 0 100 0 - 5.4-87.4 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 7.8-12.7 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 8.9-87.6 Violated in 8 structures by 0.16 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 3 out of 14 assignments used, quality = 0.99: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD2 PRO 75 OK 54 89 63 98 1.7-10.0 2.5/2687=50, ~2688=33, 2.5/2682=31, 2573/3006=29...(20) QB GLU 76 + HD2 PRO 75 OK 38 100 43 91 4.0-7.0 3.1/310=41, ~2719=22, ~2705=21, 4.0/304=19...(13) HB2 GLU 113 - HD2 PRO 75 far 8 81 10 - 3.3-18.3 QB GLN 82 - HD2 PRO 75 far 7 100 8 - 3.3-10.5 HB2 GLU 81 - HD2 PRO 75 far 2 87 3 - 3.5-16.1 HB2 PRO 109 - HD2 PRO 75 far 0 100 0 - 5.3-23.7 HB2 PRO 109 - HD2 PRO 375 far 0 100 0 - 5.4-78.0 HB2 GLU 81 - HD2 PRO 375 far 0 87 0 - 5.4-87.3 HG LEU 93 - HD2 PRO 75 far 0 100 0 - 5.6-21.1 QB GLU 76 - HD2 PRO 375 far 0 100 0 - 8.9-66.5 QB GLN 82 - HD2 PRO 375 far 0 100 0 - 9.2-68.3 QG PRO 75 - HD2 PRO 375 far 0 98 0 - 9.5-65.0 HG LEU 93 - HD2 PRO 375 far 0 100 0 - 9.5-82.2 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 11 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 HG2 PRO 109 - HD2 PRO 75 far 2 95 3 - 5.0-23.5 QB GLU 114 - HD2 PRO 75 far 2 81 3 - 4.6-18.7 QB GLU 85 - HD2 PRO 75 far 1 57 3 - 4.8-13.3 HB2 PRO 112 - HD2 PRO 75 far 0 100 0 - 5.4-16.9 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 5.4-16.2 HG2 PRO 109 - HD2 PRO 375 far 0 95 0 - 5.5-75.7 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 7.2-16.2 QB GLN 105 - HD2 PRO 75 far 0 100 0 - 7.8-25.0 QB PRO 75 - HD2 PRO 375 far 0 100 0 - 8.8-65.0 QB GLN 105 - HD2 PRO 375 far 0 100 0 - 9.1-59.8 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.72: HA ARG 70 + HD2 PRO 75 OK 72 100 73 100 2.0-8.8 2688/1.8=77, 2996/3006=66, 314/2706=52, 319/2707=37...(15) HD3 PRO 109 - HD2 PRO 75 far 4 83 5 - 3.6-23.3 HD3 PRO 109 - HD2 PRO 375 far 2 83 3 - 5.3-77.6 Violated in 8 structures by 1.18 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.66: HA ARG 70 + HD3 PRO 75 OK 66 99 68 99 1.7-9.4 2687/1.8=74, 314/2704=49, 2996/8315=43, 1188=34...(14) HD3 PRO 109 - HD3 PRO 75 far 4 71 5 - 4.7-21.6 HD3 PRO 109 - HD3 PRO 375 far 0 71 0 - 5.8-78.1 Violated in 7 structures by 0.92 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 8 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 111 - HD3 PRO 75 far 10 99 10 - 3.8-15.2 HB3 SER 79 - HD3 PRO 75 far 2 100 3 - 2.8-11.5 HA GLN 71 - HD3 PRO 75 far 0 76 0 - 5.0-11.2 HA GLN 105 - HD3 PRO 75 far 0 63 0 - 7.5-23.9 HA PRO 112 - HD3 PRO 75 far 0 78 0 - 7.6-17.4 HB3 SER 79 - HD3 PRO 375 far 0 100 0 - 9.0-91.9 HA GLN 105 - HD3 PRO 375 far 0 63 0 - 9.8-79.4 Violated in 0 structures by 0.00 A. Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.86 A): 0 out of 7 assignments used, quality = 0.00: HB2 SER 111 + HD3 PRO 75 far 12 100 13 - 4.2-15.0 HA ARG 108 + HD3 PRO 75 far 12 98 13 - 4.1-22.0 HA3 GLY 110 + HD3 PRO 75 far 7 68 10 - 3.6-17.7 HA ARG 108 + HD3 PRO 375 far 2 98 3 - 5.3-80.6 HA GLN 107 + HD3 PRO 75 far 0 81 0 - 7.9-26.5 HA GLN 107 + HD3 PRO 375 far 0 81 0 - 8.1-75.6 HA3 GLY 110 + HD3 PRO 375 far 0 68 0 - 9.8-81.2 Violated in 18 structures by 3.94 A. Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 0 out of 6 assignments used, quality = 0.00: HB2 SER 111 + HD2 PRO 75 far 12 100 13 - 3.8-16.3 HA ARG 108 + HD2 PRO 75 far 12 98 13 - 2.6-23.6 HA3 GLY 110 + HD2 PRO 75 far 5 68 8 - 3.8-19.4 HA ARG 108 + HD2 PRO 375 far 0 98 0 - 5.4-80.1 HA GLN 107 + HD2 PRO 375 far 0 81 0 - 7.4-75.1 HA GLN 107 + HD2 PRO 75 far 0 81 0 - 7.5-28.2 Violated in 18 structures by 4.33 A. Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.30: HB2 LYS 80 + HA PRO 75 OK 30 100 35 86 1.8-14.0 2696/2.2=74, 2860/3007=28, ~2879=22 HB2 LYS 80 - HA PRO 375 far 2 100 3 - 2.4-93.7 HB3 PRO 109 - HA PRO 75 far 0 89 0 - 5.3-21.7 QB ARG 66 - HA PRO 75 far 0 99 0 - 5.8-15.3 HB3 PRO 109 - HA PRO 375 far 0 89 0 - 6.7-78.2 QB ARG 66 - HA PRO 375 far 0 99 0 - 9.4-67.8 Violated in 17 structures by 3.01 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 2 out of 8 assignments used, quality = 0.67: HB3 ARG 74 + HA PRO 75 OK 56 99 70 81 3.9-5.4 1012/3.5=29, 2684/3.6=26, 2677/3.6=22, 2672/2714=21...(11) HG LEU 84 + HA PRO 75 OK 26 95 35 78 2.7-14.9 2.1/3007=56, ~2697=20, 2677/3.6=14, 3022/2714=13...(7) HG LEU 86 - HA PRO 75 far 3 100 3 - 3.6-12.3 HG3 PRO 112 - HA PRO 75 far 0 90 0 - 5.6-15.6 HG LEU 84 - HA PRO 375 far 0 95 0 - 7.3-89.1 HB3 GLU 41 - HA PRO 75 far 0 97 0 - 8.9-21.8 HG LEU 87 - HA PRO 75 far 0 100 0 - 9.1-13.4 HG LEU 87 - HA PRO 375 far 0 100 0 - 9.7-86.9 Violated in 19 structures by 0.70 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 9 assignments used, quality = 0.68: QG2 VAL 77 + HA PRO 75 OK 68 95 75 96 2.4-6.6 1741/3.5=45, 1738/2714=30, 1736/5.3=28, 1735/3.6=25...(15) QG1 VAL 77 - HA PRO 75 far 17 100 18 - 3.8-6.7 QD2 LEU 86 - HA PRO 75 far 12 98 13 - 3.4-10.4 ?HB3 LEU 73 - HA PRO 75 poor 9 100 35 26 4.7-7.6 2681/3.6=15, 1004/5.9=13 QG1 VAL 88 - HA PRO 75 far 2 99 3 - 4.7-14.8 QG1 VAL 77 - HA PRO 375 far 0 100 0 - 8.1-53.2 QQG VAL 104 - HA PRO 75 far 0 65 0 - 8.2-19.5 QD2 LEU 118 - HA PRO 75 far 0 90 0 - 8.3-20.7 QG2 VAL 77 - HA PRO 375 far 0 95 0 - 9.5-53.5 Violated in 12 structures by 0.72 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 2 out of 7 assignments used, quality = 0.82: QD1 LEU 84 + HA PRO 75 OK 69 98 70 100 1.9-10.9 3007=97, 3006/3.6=68, 1636/1643=57, 2860/2692=54...(16) ?HB3 LEU 73 + HA PRO 75 OK 42 96 48 92 4.7-7.6 2680/3.6=38, 2683/3.6=38, 2697/2.2=37, 1636/1643=29...(12) QD1 LEU 87 - HA PRO 75 far 5 98 5 - 5.9-11.5 QD1 LEU 84 - HA PRO 375 far 2 98 3 - 4.5-56.6 QD2 LEU 89 - HA PRO 75 far 2 97 3 - 5.4-17.1 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 7.0-53.8 QD1 LEU 65 - HA PRO 75 far 0 100 0 - 8.8-15.0 Violated in 7 structures by 0.40 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 1 out of 6 assignments used, quality = 0.31: HB2 LYS 80 + QB PRO 75 OK 31 100 40 78 1.6-12.2 2692/2.2=52, 289/2879=27, 2864/2873=17, 2868/2874=14 HB3 PRO 109 - QB PRO 75 far 4 89 5 - 3.9-18.7 HB2 LYS 80 - QB PRO 375 far 2 100 3 - 3.7-71.0 QB ARG 66 - QB PRO 75 far 2 99 3 - 3.6-13.0 HB3 PRO 109 - QB PRO 375 far 2 89 3 - 3.9-60.2 QB ARG 66 - QB PRO 375 far 0 99 0 - 9.8-50.0 Violated in 14 structures by 2.78 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 2 out of 8 assignments used, quality = 0.80: QD1 LEU 84 + QB PRO 75 OK 66 98 68 99 1.8-10.0 3007/2.2=71, 3006/2.9=68, 2860/2696=47, 8315/2.9=45...(14) ?HB3 LEU 73 + QB PRO 75 OK 40 96 50 84 3.6-8.6 2680/2.9=38, 2683/2.9=37, 2695/2.2=32, 1008/3.9=16...(8) QD2 LEU 89 - QB PRO 75 far 17 97 18 - 4.4-14.2 QD1 LEU 87 - QB PRO 75 far 10 98 10 - 4.7-9.5 QD1 LEU 84 - QB PRO 375 far 2 98 3 - 4.4-38.2 QD1 LEU 87 - QB PRO 375 far 0 98 0 - 6.1-35.8 QD1 LEU 65 - QB PRO 75 far 0 100 0 - 7.4-13.2 QD2 LEU 89 - QB PRO 375 far 0 97 0 - 8.1-37.5 Violated in 9 structures by 0.41 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 7 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 5 73 8 - 5.1-13.6 HA GLN 107 - QG PRO 75 far 4 78 5 - 5.6-24.7 HA GLN 107 - QG PRO 375 far 2 78 3 - 5.5-58.1 HA PRO 75 - QG PRO 375 far 0 100 0 - 6.8-66.5 HA GLN 107 - HG LEU 393 far 0 73 0 - 6.9-84.1 HA PRO 75 - HG LEU 93 far 0 97 0 - 8.9-22.1 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 23 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 29 58 55 92 1.9-8.1 3.0/1217=65, ~3295=29, ~3301=27, 3279/2.1=25...(7) HB3 SER 111 - HG LEU 93 poor 19 95 20 - 3.0-12.5 HB3 SER 79 - QG PRO 75 far 10 100 10 - 3.3-10.1 HA PHE 92 - HG LEU 93 far 7 94 8 - 5.1-7.5 HA PRO 112 - QG PRO 75 far 2 78 3 - 5.0-17.1 HA GLN 71 - QG PRO 75 far 2 76 3 - 2.7-12.0 HA PRO 112 - HG LEU 93 far 2 73 3 - 4.7-10.5 HB3 SER 111 - QG PRO 75 lone 0 99 23 0 1.7-14.4 HD2 PRO 75 - HG LEU 93 far 0 97 0 - 5.6-21.1 HA GLN 105 - QG PRO 75 far 0 63 0 - 5.6-22.4 HA ILE 100 - HG LEU 93 far 0 94 0 - 6.7-12.1 HA GLN 105 - QG PRO 375 far 0 63 0 - 8.3-61.4 HB3 SER 79 - QG PRO 375 far 0 100 0 - 8.4-69.5 HA PRO 112 - QG PRO 375 far 0 78 0 - 8.7-64.6 HB3 SER 111 - HG LEU 393 far 0 95 0 - 8.9-91.5 HA GLN 71 - HG LEU 93 far 0 71 0 - 9.0-22.6 HA PRO 112 - HG LEU 393 far 0 73 0 - 9.1-90.5 HA PHE 92 - QG PRO 75 far 0 98 0 - 9.2-18.4 HB3 SER 111 - QG PRO 375 far 0 99 0 - 9.4-65.2 HD2 PRO 75 - QG PRO 375 far 0 100 0 - 9.5-65.0 HD2 PRO 75 - HG LEU 393 far 0 97 0 - 9.5-82.2 QA GLY 121 - HG LEU 393 far 0 66 0 - 9.6-58.4 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 3 out of 6 assignments used, quality = 0.98: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-3.5 2.9=100 HD3 ARG 70 + QB PRO 75 OK 34 71 50 97 2.3-12.5 ~2592=27, ~2678=25, ~2682=25, 2567/2697=24...(18) QD ARG 74 + QB PRO 75 OK 32 99 33 98 3.0-7.5 1270/6.0=43, 2653/5.6=43, ~2693=34, ~2684=29...(15) HD2 ARG 44 - QB PRO 75 far 0 99 0 - 7.8-15.2 HD3 PRO 75 - QB PRO 375 far 0 97 0 - 8.4-65.5 HD3 ARG 70 - QB PRO 375 far 0 71 0 - 9.7-66.6 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 3 out of 10 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 HD3 ARG 70 + QG PRO 75 OK 46 83 58 97 1.8-11.0 3.0/2580=27, ~2592=26, 2569=25, 2590/2.2=25...(19) QD ARG 74 + QG PRO 75 OK 42 97 45 97 3.5-7.0 2653/5.2=36, 1270/5.9=33, ~2684=28, ~2677=23...(16) QD ARG 74 - HG LEU 93 far 5 92 5 - 5.1-21.6 HD3 PRO 75 - HG LEU 93 far 0 96 0 - 6.3-19.4 HD2 ARG 44 - HG LEU 93 far 0 97 0 - 7.2-20.1 HD2 ARG 44 - QG PRO 75 far 0 100 0 - 7.3-15.2 HD2 ARG 44 - HG LEU 393 far 0 97 0 - 9.5-75.2 HD3 PRO 75 - QG PRO 375 far 0 99 0 - 9.6-65.4 HD3 PRO 75 - HG LEU 393 far 0 96 0 - 9.9-82.8 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.82: H LEU 73 + HD3 PRO 75 OK 82 100 83 100 3.3-6.8 2707/1.8=86, 289/2704=75, 319/2688=56, 4.0/2681=56...(16) H ARG 108 - HD3 PRO 75 far 8 76 10 - 6.0-24.3 H ARG 108 - HD3 PRO 375 far 2 76 3 - 5.8-78.5 Violated in 13 structures by 0.57 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 1.6-5.0 2706/1.8=76, 4.8=62, 314/2688=49, 289/2703=40...(20) Violated in 5 structures by 0.20 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 2.7-5.6 310/1.8=93, 5.6=87, 2719/2.2=86, 292/2704=61...(16) H GLU 76 - HD3 PRO 375 far 0 97 0 - 9.7-87.0 Violated in 5 structures by 0.06 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 1.0-4.8 313=77, 2704/1.8=76, 314/2687=49, 289/2707=44...(20) Violated in 6 structures by 0.16 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.65: H LEU 73 + HD2 PRO 75 OK 65 100 65 100 3.0-7.1 2703/1.8=73, 289/2706=70, 319/2687=55, 1928/6.9=32...(13) H ARG 108 - HD2 PRO 75 far 9 76 13 - 4.8-26.0 H ARG 108 - HD2 PRO 375 far 2 76 3 - 5.1-78.1 Violated in 17 structures by 1.13 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 2 out of 3 assignments used, quality = 0.76: H ARG 78 + HA PRO 75 OK 62 83 78 97 2.6-6.1 1738/2694=48, 296/3.5=46, 2672/2693=38, 300/5.3=26...(14) H LEU 84 + HA PRO 75 OK 36 100 43 85 3.2-11.7 3025/3007=58, 1647/1643=41, 3022/2693=19, 1082/8.1=13...(6) H LEU 84 - HA PRO 375 far 0 100 0 - 7.3-89.8 Violated in 9 structures by 0.38 A. Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: H ALA 42 + HA PRO 75 far 0 63 0 - 8.5-19.1 Violated in 20 structures by 11.64 A. 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 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 3.72 A): 1 out of 6 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 1.6-4.2 3294/2.1=61, 765/3.0=58, 3300/2.1=58, 2.9/389=54...(17) H LEU 62 - HG LEU 93 far 0 85 0 - 8.1-14.2 H GLN 64 - QG PRO 75 far 0 99 0 - 8.4-15.8 H LEU 93 - QG PRO 75 far 0 100 0 - 8.5-18.6 H LEU 93 - QG PRO 375 far 0 100 0 - 9.0-65.6 H LEU 62 - QG PRO 75 far 0 90 0 - 9.0-16.6 Violated in 11 structures by 0.19 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 1.7-4.7 4.8=100 H GLU 76 - QG PRO 375 far 0 100 0 - 7.2-65.0 H GLU 76 - HG LEU 93 far 0 97 0 - 9.4-22.9 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 4 out of 12 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 99 2.2-3.2 3.2=70, 1611/1.8=46, 3.2/424=30, ~631=20...(29) QQG VAL 104 + HG13 ILE 100 OK 65 92 93 76 1.4-4.2 2.3/3480=25, 3591/3470=15, 3592/3471=12, ~456=8...(20) QD1 LEU 122 + HG13 ILE 100 OK 38 87 80 55 1.9-11.3 4013/1.8=17, 4005/424=11, 431/2.9=8, ~4010=7...(14) QD2 LEU 122 - HG13 ILE 100 poor 20 85 53 44 3.2-13.1 4010/1.8=12, ~4013=10, 3050/2.9=7, 4008/3478=6...(10) QD1 LEU 122 - HG13 ILE 400 far 2 87 3 - 3.9-57.4 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 4.4-9.6 QD2 LEU 122 - HG13 ILE 400 far 0 85 0 - 5.5-56.6 QD2 LEU 118 - HG13 ILE 400 far 0 63 0 - 6.3-56.6 QD2 LEU 86 - HG13 ILE 100 far 0 100 0 - 8.3-18.1 QG1 VAL 88 - HG13 ILE 100 far 0 83 0 - 8.9-13.5 QQG VAL 104 - HG13 ILE 400 far 0 92 0 - 8.9-40.2 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 7 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 400 far 2 99 3 - 3.0-56.2 HB3 LEU 122 - QD1 ILE 100 far 2 99 3 - 3.9-12.9 QG ARG 66 - QD1 ILE 100 far 0 90 0 - 7.3-16.3 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 8.4-28.2 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 9.0-13.3 QG ARG 74 - QD1 ILE 100 far 0 97 0 - 9.2-21.9 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 HG3 LYS 80 - QD1 ILE 100 far 0 100 0 - 8.5-23.4 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 6 assignments used, quality = 0.00: QD2 LEU 89 + QD1 ILE 100 far 0 71 0 - 4.8-12.2 QD1 LEU 65 + QD1 ILE 100 far 0 98 0 - 7.0-14.1 QD1 LEU 65 + QD1 ILE 400 far 0 98 0 - 7.3-25.3 QD1 LEU 87 + QD1 ILE 100 far 0 76 0 - 7.6-14.2 QD1 LEU 84 + QD1 ILE 100 far 0 76 0 - 9.1-15.6 QD2 LEU 89 + QD1 ILE 400 far 0 71 0 - 9.3-26.8 Violated in 20 structures by 4.03 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 2 out of 12 assignments used, quality = 0.85: HB2 GLN 101 + QD1 ILE 100 OK 76 99 80 96 2.6-6.3 4.0/3489=26, 3.0/3501=22, 3476/2.1=21, 3474/2.1=20...(27) HG3 GLN 101 + QD1 ILE 100 OK 38 96 43 94 1.6-6.2 4105/3489=21, 4090/2.1=19, 1.8/3504=18, ~4096=18...(27) QB GLU 99 - QD1 ILE 100 far 11 85 13 - 2.1-6.4 HB3 PRO 58 - QD1 ILE 100 far 10 97 10 - 4.0-12.4 QB GLN 105 - QD1 ILE 100 far 3 57 5 - 4.6-8.2 HB3 PRO 58 - QD1 ILE 400 far 2 97 3 - 3.7-55.7 QG PRO 126 - QD1 ILE 400 far 0 100 0 - 5.8-30.9 QB GLN 105 - QD1 ILE 400 far 0 57 0 - 6.9-38.6 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 8.0-16.9 HB2 GLU 125 - QD1 ILE 400 far 0 99 0 - 8.7-52.4 QB PRO 75 - QD1 ILE 100 far 0 73 0 - 9.2-20.4 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 9.4-15.6 Violated in 18 structures by 0.57 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 13 assignments used, quality = 0.99: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 1.5-4.4 2.3/2727=40, 2.3/2728=39, 2.3/2731=37, 3386/2.1=32...(34) HB VAL 119 + QD1 ILE 100 OK 50 73 88 78 1.7-11.3 3.0/2730=36, ~3953=32, ~1610=27, 231/3485=10...(9) QB GLN 107 - QD1 ILE 100 far 5 100 5 - 4.5-9.9 HB VAL 119 - QD1 ILE 400 far 2 73 3 - 3.4-56.7 HB2 PRO 126 - QD1 ILE 400 far 0 87 0 - 5.5-47.4 QB GLN 107 - QD1 ILE 400 far 0 100 0 - 6.8-41.7 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 6.9-14.1 HB2 LEU 89 - QD1 ILE 100 far 0 63 0 - 7.0-13.0 HG3 GLU 114 - QD1 ILE 100 far 0 73 0 - 7.3-12.4 QG GLU 125 - QD1 ILE 400 far 0 97 0 - 7.4-35.8 HB VAL 88 - QD1 ILE 100 far 0 60 0 - 8.2-14.0 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 9.3-17.7 HG3 GLU 76 - QD1 ILE 100 far 0 97 0 - 9.9-25.3 Violated in 1 structures by 0.02 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 2.6-5.3 3395/2.1=66, 2.3/2726=60, 3393/3.2=60, 3.0/2728=51...(30) Violated in 13 structures by 0.43 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.2-3.8 1.8/2731=42, 2.3/2726=41, 3378/3.2=37, 3414/3472=36...(34) QD ARG 103 + QD1 ILE 100 OK 60 99 73 83 3.3-5.4 3551/2732=27, 1614/3.0=22, 3459/3.2=17, 3546=16...(18) QD ARG 124 - QD1 ILE 100 far 0 89 0 - 6.5-15.7 QD ARG 124 - QD1 ILE 400 far 0 89 0 - 8.7-33.6 Violated in 2 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 = 0.81: QD ARG 123 + QD1 ILE 100 OK 81 100 90 90 1.9-12.3 4.4/3484=34, 4040/3485=30, 4026=23, 4023/3.2=19...(19) QD ARG 123 - QD1 ILE 400 far 3 100 3 - 5.3-39.0 Violated in 14 structures by 0.97 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.82: HA VAL 119 + QD1 ILE 100 OK 82 92 95 94 1.6-13.0 ~3953=42, 3948/3472=40, ~1610=35, 3945/2.1=32...(12) HA VAL 119 - QD1 ILE 400 far 5 92 5 - 4.1-57.4 Violated in 1 structures by 0.46 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 2 out of 16 assignments used, quality = 0.97: HD2 PRO 97 + QD1 ILE 100 OK 95 100 95 100 2.2-5.2 3375/2.1=51, 1.8/2728=50, 2.3/2726=47, 3413/3472=43...(32) HA VAL 104 + QD1 ILE 100 OK 50 85 70 84 2.9-6.5 452=19, 3.0/726=19, 3.0/456=18, 3483/3.2=18...(17) HD3 PRO 98 - QD1 ILE 100 far 11 85 13 - 4.2-7.3 HD3 PRO 58 - QD1 ILE 100 far 10 100 10 - 3.9-11.7 HD3 PRO 58 - QD1 ILE 400 far 2 100 3 - 2.6-57.6 HA GLU 54 - QD1 ILE 400 far 2 92 3 - 4.6-58.9 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 5.3-10.0 HA2 GLY 110 - QD1 ILE 100 far 0 100 0 - 5.4-14.2 HA GLU 54 - QD1 ILE 100 far 0 92 0 - 5.6-15.0 HD3 PRO 112 - QD1 ILE 100 far 0 97 0 - 5.6-12.9 HD2 PRO 126 - QD1 ILE 400 far 0 99 0 - 5.9-48.7 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 7.7-11.8 QA GLY 128 - QD1 ILE 400 far 0 78 0 - 8.3-28.5 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 8.7-17.6 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 9.4-17.0 HA GLU 81 - QD1 ILE 100 far 0 89 0 - 9.5-20.1 Violated in 2 structures by 0.01 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 1.9-4.1 424/2.1=60, 4.2=60, 1617/3.0=59, 3482/2.1=56...(32) HB3 SER 111 - QD1 ILE 100 far 2 71 3 - 4.2-12.1 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 5.9-8.8 HA GLU 90 - QD1 ILE 100 far 0 85 0 - 7.5-12.0 Violated in 7 structures by 0.19 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 2.7-4.2 424=93, 2732/2.1=76, 3482/1.8=72, 1617/3.2=65...(27) Violated in 8 structures by 0.15 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 2.7-2.9 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 2.0-4.3 1005=97, 1011/1.8=90, 3.0/2744=83, ~2743=58...(11) Violated in 1 structures by 0.01 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 3.1=100 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.9-4.4 1011=99, 1005/1.8=90, 3.0/2743=86, 294/2755=61...(12) Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 3.40 A): 1 out of 7 assignments used, quality = 0.98: HG3 GLU 76 + HA GLU 76 OK 98 100 100 98 2.2-4.1 1.8/2744=69, 3.9=66, 1011/3.0=42, 2755/3.6=29...(9) HG3 GLU 114 - HA GLU 76 far 2 87 3 - 3.6-21.2 HG2 GLU 41 - HA GLU 76 far 2 63 3 - 4.4-23.1 QB GLN 107 - HA GLU 76 far 0 97 0 - 6.0-26.2 HG3 GLU 85 - HA GLU 76 far 0 60 0 - 6.0-16.3 HG2 PRO 40 - HA GLU 76 far 0 81 0 - 7.7-20.5 HB2 LEU 89 - HA GLU 76 far 0 78 0 - 8.1-18.9 Violated in 16 structures by 0.33 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.0-3.7 2748=88, 1.8/2743=75, 1005/3.0=40, ~1011=28...(9) HG2 GLU 81 - HA GLU 76 far 6 73 8 - 4.1-15.6 HG2 GLU 114 - HA GLU 76 far 5 100 5 - 2.2-21.9 HG2 GLU 85 - HA GLU 76 far 0 100 0 - 5.7-16.1 Violated in 18 structures by 0.14 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 9 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLU 114 - QB GLU 76 far 11 87 13 - 2.7-20.6 HG2 GLU 41 - QB GLU 76 far 2 63 3 - 3.0-20.8 HG3 GLU 85 - QB GLU 76 far 2 60 3 - 4.0-14.9 HB2 LEU 89 - QB GLU 76 far 0 78 0 - 5.8-17.2 QB GLN 107 - QB GLU 76 far 0 97 0 - 6.3-23.9 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 6.8-20.2 HB2 LEU 89 - QB GLU 376 far 0 78 0 - 9.6-65.3 QB GLN 107 - QB GLU 376 far 0 97 0 - 9.7-39.9 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 5 assignments used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.2-2.5 2.5=100 HG2 GLU 114 - QB GLU 76 far 10 100 10 - 2.4-21.1 HG2 GLU 81 - QB GLU 76 far 7 73 10 - 1.8-14.7 HG2 GLU 85 - QB GLU 76 far 0 100 0 - 5.4-14.9 QG GLN 105 - QB GLU 76 far 0 99 0 - 8.7-25.2 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 7 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.2-4.1 3.9=100 HA LEU 118 - QG GLU 125 far 2 81 3 - 5.4-13.3 HA2 GLY 57 - QG GLU 125 far 0 76 0 - 6.4-19.3 HA ARG 103 - QG GLU 125 far 0 71 0 - 7.0-15.4 HA LEU 86 - HG3 GLU 76 far 0 99 0 - 7.7-18.1 HA GLU 67 - HG3 GLU 76 far 0 92 0 - 7.8-20.8 HA3 GLY 39 - HG3 GLU 76 far 0 93 0 - 8.0-26.4 Violated in 2 structures by 0.02 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 3.0-3.7 2744=99, 2743/1.8=79, 3.0/1005=46, ~1011=31...(10) HA LEU 86 - HG2 GLU 76 far 0 99 0 - 6.9-17.2 HA3 GLY 39 - HG2 GLU 76 far 0 93 0 - 7.9-26.7 HA GLU 67 - HG2 GLU 76 far 0 92 0 - 8.7-19.5 Violated in 13 structures by 0.03 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 9 assignments used, quality = 0.99: HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 GLU 114 - HG3 GLU 76 far 2 100 3 - 3.7-23.0 HG2 GLU 81 - HG3 GLU 76 far 0 73 0 - 4.4-15.1 HG2 GLU 85 - HG3 GLU 76 far 0 100 0 - 7.2-15.5 QG GLN 105 - HG3 GLU 76 far 0 99 0 - 8.6-27.2 HG2 GLU 114 - HG3 GLU 376 far 0 100 0 - 9.1-78.0 QG GLN 105 - QG GLU 125 far 0 80 0 - 9.5-18.4 HG2 GLU 114 - QG GLU 425 far 0 82 0 - 9.6-57.6 HB2 PRO 58 - QG GLU 125 far 0 83 0 - 9.7-18.3 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 10 assignments used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HG2 GLU 76 far 0 60 0 - 4.5-15.6 QB GLN 107 - HG2 GLU 76 far 0 97 0 - 5.2-24.9 HG3 GLU 114 - HG2 GLU 76 far 0 87 0 - 5.7-22.7 HG2 GLU 41 - HG2 GLU 76 far 0 63 0 - 5.7-24.3 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 7.5-23.2 HB2 LEU 89 - HG2 GLU 76 far 0 78 0 - 8.2-21.2 HB2 LEU 89 - HG2 GLU 376 far 0 78 0 - 8.5-83.5 HG3 GLU 114 - HG2 GLU 376 far 0 87 0 - 9.5-77.8 QB GLN 107 - HG2 GLU 376 far 0 97 0 - 9.6-55.1 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 3.58 A): 2 out of 20 assignments used, quality = 1.00: QG2 VAL 77 + HG3 GLU 76 OK 97 100 98 100 2.7-5.0 8159=65, ~2779=49, 1731/2.5=41, 1736/2743=39...(15) QG1 VAL 77 + HG3 GLU 76 OK 93 93 100 99 2.0-4.8 2779/1.8=79, 2.1/8159=52, 8200=45, 3146/2.5=39...(11) QD2 LEU 122 - QG GLU 125 far 6 60 10 - 3.8-7.7 QD2 LEU 86 - HG3 GLU 76 far 2 100 3 - 4.3-13.8 QG1 VAL 88 - HG3 GLU 76 far 2 87 3 - 3.5-14.5 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 5.3-9.4 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 5.8-13.1 QQG VAL 104 - HG3 GLU 76 far 0 89 0 - 6.3-20.8 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 6.3-13.1 QQG VAL 104 - QG GLU 125 far 0 68 0 - 6.6-12.7 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 6.9-14.1 QD2 LEU 118 - HG3 GLU 76 far 0 68 0 - 7.3-22.8 QD1 ILE 100 - QG GLU 425 far 0 78 0 - 7.4-35.8 QD1 LEU 122 - QG GLU 425 far 0 62 0 - 8.3-35.8 QD2 LEU 122 - QG GLU 425 far 0 60 0 - 8.4-38.0 QG2 ILE 100 - QG GLU 425 far 0 76 0 - 8.6-37.5 QD2 LEU 118 - QG GLU 425 far 0 50 0 - 9.0-33.2 QQG VAL 104 - QG GLU 425 far 0 68 0 - 9.5-18.2 QD1 ILE 100 - HG3 GLU 76 far 0 98 0 - 9.9-25.3 Violated in 8 structures by 0.06 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 8 assignments used, quality = 1.00: QG2 VAL 77 + HG2 GLU 76 OK 97 100 98 100 1.8-5.0 2.1/2779=66, 8159/1.8=61, 1731/2.5=40, 1736/2744=37...(15) QG1 VAL 77 + HG2 GLU 76 OK 93 93 100 99 2.0-3.8 2779=79, 3146/2.5=39, ~8159=38, 2753/1.8=35...(11) QD2 LEU 86 - HG2 GLU 76 far 5 100 5 - 3.9-13.3 QG1 VAL 88 - HG2 GLU 76 far 2 87 3 - 4.9-14.7 QQG VAL 104 - HG2 GLU 76 far 0 89 0 - 7.0-20.5 QD2 LEU 118 - HG2 GLU 76 far 0 68 0 - 7.9-22.5 QD2 LEU 86 - HG2 GLU 376 far 0 100 0 - 9.1-54.3 Violated in 2 structures by 0.01 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 2.6-4.2 1015/1.8=90, 5.0=85, 3.6/2743=79, 294/1011=73...(11) H ARG 123 - QG GLU 125 poor 17 62 28 - 4.5-8.8 H ALA 117 - QG GLU 125 far 0 54 0 - 8.6-17.4 Violated in 1 structures by 0.01 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 1.9-3.9 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 3.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 2.7-4.1 1024=100, 1738/2.1=70, 295/1016=65, 1027/2.1=40...(13) H LEU 84 - HB VAL 377 far 0 83 0 - 5.4-86.3 H ARG 108 - HB VAL 77 far 0 97 0 - 5.7-26.5 H LEU 84 - HB VAL 77 far 0 83 0 - 6.3-12.3 H ARG 108 - HB VAL 377 far 0 97 0 - 8.8-77.9 Violated in 4 structures by 0.07 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 12 assignments used, quality = 0.92: QD PHE 92 + QG1 VAL 88 OK 92 100 93 100 3.3-6.4 142/2.1=85, 147/2262=84, 4.5/2769=53, 1149/1159=45...(19) HZ PHE 92 - QG1 VAL 88 far 8 62 13 - 6.1-9.4 HE22 GLN 59 - QG1 VAL 388 far 2 99 3 - 5.8-51.5 H LEU 96 - QG1 VAL 88 far 0 91 0 - 6.5-9.9 HE22 GLN 107 - QG1 VAL 77 far 0 83 0 - 7.0-27.3 H PHE 50 - QG1 VAL 88 far 0 70 0 - 7.2-13.8 HE22 GLN 107 - QG1 VAL 88 far 0 82 0 - 7.5-15.8 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 7.5-11.6 QD PHE 92 - QG1 VAL 377 far 0 100 0 - 7.8-34.8 H PHE 50 - QG1 VAL 388 far 0 70 0 - 8.5-56.9 QD PHE 92 - QG1 VAL 77 far 0 100 0 - 8.6-18.3 HE22 GLN 59 - QG1 VAL 77 far 0 99 0 - 9.9-23.3 Violated in 5 structures by 0.22 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.74: QD PHE 47 + QG1 VAL 88 OK 74 84 88 100 3.4-9.2 8237/2.1=96, ~316=62, 2.2/2762=50, ~95=47...(14) QD PHE 47 - QG1 VAL 388 far 4 84 5 - 4.6-38.2 QD PHE 47 - QG1 VAL 77 far 0 85 0 - 7.4-16.1 Violated in 14 structures by 0.89 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 2 out of 18 assignments used, quality = 0.96: QE PHE 47 + QG1 VAL 88 OK 92 99 93 100 1.9-8.0 316/2.1=86, 95/3.2=70, 2.2/2761=67, 313/3796=62...(30) H GLU 67 + QG1 VAL 88 OK 53 93 58 100 2.1-14.9 952/8199=72, 210/2767=62, 3.6/2430=51, 4.5/2412=46...(13) HZ2 TRP 72 - QG1 VAL 88 far 10 98 10 - 4.5-9.6 HH2 TRP 72 - QG1 VAL 88 far 9 73 13 - 4.1-10.5 QE PHE 47 - QG1 VAL 388 far 5 99 5 - 3.5-39.3 H GLU 67 - QG1 VAL 388 far 5 93 5 - 4.0-58.1 HH2 TRP 72 - QG1 VAL 77 far 4 73 5 - 3.6-15.4 QE PHE 47 - QG1 VAL 77 far 2 100 3 - 5.8-14.6 HZ2 TRP 72 - QG1 VAL 77 far 2 98 3 - 2.5-15.0 HZ2 TRP 72 - QG1 VAL 388 far 2 98 3 - 5.6-51.7 HH2 TRP 72 - QG1 VAL 388 far 2 73 3 - 3.7-52.4 H TRP 72 - QG1 VAL 77 far 0 63 0 - 6.1-13.3 H TRP 72 - QG1 VAL 88 far 0 62 0 - 6.1-12.8 H GLU 67 - QG1 VAL 377 far 0 93 0 - 7.3-53.3 H TRP 72 - QG1 VAL 388 far 0 62 0 - 9.2-51.5 HH2 TRP 72 - QG1 VAL 377 far 0 73 0 - 9.5-53.6 H ARG 103 - QG1 VAL 88 far 0 88 0 - 9.7-15.1 H TRP 72 - QG1 VAL 377 far 0 63 0 - 9.8-54.2 Violated in 1 structures by 0.41 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 7 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 1.7-3.5 1737/2.1=83, 4.0=82, 1016/2.1=72, 2.9/672=71...(16) H ALA 61 - QG1 VAL 88 far 0 100 0 - 5.4-14.7 H GLY 94 - QG1 VAL 88 far 0 88 0 - 6.4-8.3 H ALA 61 - QG1 VAL 388 far 0 100 0 - 7.2-55.3 H VAL 77 - QG1 VAL 88 far 0 96 0 - 7.4-12.9 H GLY 94 - QG1 VAL 377 far 0 89 0 - 9.5-55.6 H VAL 77 - QG1 VAL 388 far 0 96 0 - 9.8-54.6 Violated in 0 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 3.95 A): 2 out of 13 assignments used, quality = 0.95: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 2.1-4.3 1738/2.1=81, 4.3=78, 1024/2.1=66, 3.6/672=65...(18) H LEU 84 + QG1 VAL 88 OK 61 100 75 82 3.9-7.5 3.1/2998=32, 355/1090=22, ~3138=22, 5.7/3032=18...(8) H ARG 108 - QG1 VAL 77 far 9 63 15 - 2.7-23.3 H LEU 84 - QG1 VAL 77 far 2 100 3 - 4.7-10.7 H ARG 108 - QG1 VAL 88 far 2 62 3 - 5.4-14.5 H ARG 108 - QG1 VAL 377 far 0 63 0 - 5.7-49.3 H LEU 84 - QG1 VAL 377 far 0 100 0 - 5.8-54.1 H CYS 49 - QG1 VAL 88 far 0 88 0 - 8.2-13.3 H GLY 106 - QG1 VAL 88 far 0 77 0 - 8.4-13.7 H ARG 78 - QG1 VAL 88 far 0 86 0 - 8.5-12.8 H ARG 78 - QG1 VAL 388 far 0 86 0 - 8.6-55.4 H GLY 106 - QG1 VAL 77 far 0 78 0 - 8.6-27.6 H CYS 49 - QG1 VAL 388 far 0 88 0 - 9.2-55.4 Violated in 7 structures by 0.04 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 2 out of 14 assignments used, quality = 0.79: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 1.4-3.9 4.1=90, 3159/2.1=62, 365/2768=47, 4.6/8205=39...(21) H SER 79 + QG1 VAL 77 OK 30 99 33 95 1.8-7.2 321/4.3=40, 2766/2.1=39, 328/5.7=32, 1035/6.6=22...(13) H LEU 68 - QG1 VAL 88 far 12 82 15 - 4.2-14.3 H LEU 89 - QG1 VAL 377 far 2 71 3 - 5.1-54.7 H LEU 68 - QG1 VAL 388 far 0 82 0 - 5.6-56.5 H ALA 116 - QG1 VAL 88 far 0 65 0 - 5.7-9.7 H SER 79 - QG1 VAL 388 far 0 98 0 - 6.4-57.2 H ALA 116 - QG1 VAL 388 far 0 65 0 - 7.0-52.8 H SER 79 - QG1 VAL 88 far 0 98 0 - 7.2-12.3 H ALA 116 - QG1 VAL 77 far 0 65 0 - 7.5-20.9 H LEU 89 - QG1 VAL 77 far 0 71 0 - 7.6-15.9 H LEU 68 - QG1 VAL 377 far 0 83 0 - 8.7-55.4 H SER 79 - QG1 VAL 377 far 0 99 0 - 9.3-53.8 H LEU 89 - QG1 VAL 388 far 0 70 0 - 9.3-58.9 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 5 assignments used, quality = 0.99: H SER 79 + QG2 VAL 77 OK 99 99 100 100 1.7-5.4 4.6/1738=78, 1036=66, 4.9/1730=64, 328/5.7=63...(14) H LEU 89 - QG2 VAL 377 far 0 71 0 - 7.0-52.6 H LEU 89 - QG2 VAL 77 far 0 71 0 - 7.6-15.2 H ALA 116 - QG2 VAL 77 far 0 65 0 - 9.2-19.6 H LEU 68 - QG2 VAL 377 far 0 83 0 - 9.3-56.5 Violated in 0 structures by 0.00 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.85: H ARG 66 + QG1 VAL 88 OK 85 97 88 100 2.2-13.8 945=92, 944/2.1=73, 941/8199=70, 3.0/2430=48...(22) H ARG 66 - QG1 VAL 388 far 5 97 5 - 1.8-58.9 H ARG 66 - QG1 VAL 377 far 0 97 0 - 8.4-52.2 H ARG 66 - QG1 VAL 77 far 0 97 0 - 9.3-16.3 Violated in 14 structures by 0.81 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 1.6-3.8 4.0=82, 3161/2.1=77, 3160/2.1=64, 401/4.1=42...(31) H VAL 88 - QG1 VAL 377 far 0 97 0 - 5.3-55.9 H VAL 88 - QG1 VAL 77 far 0 97 0 - 7.7-14.5 H VAL 88 - QG1 VAL 388 far 0 97 0 - 8.8-56.7 Violated in 5 structures by 0.01 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.95: H PHE 92 + QG1 VAL 88 OK 95 100 95 100 3.1-5.7 1165/2.1=69, 2317/2262=64, 1166/3796=62, 1169=61...(15) H PHE 92 - QG1 VAL 377 far 0 100 0 - 8.0-54.0 Violated in 3 structures by 0.07 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 3.2-5.1 1741/2.1=87, 294/2763=77, 1005/2779=75, 296/4.3=62...(13) H GLU 76 - QG1 VAL 88 far 5 100 5 - 5.7-12.8 H GLU 76 - QG1 VAL 377 far 0 100 0 - 8.3-52.1 Violated in 7 structures by 0.04 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 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.2-3.6 3.6=100 H ARG 108 - HA VAL 77 far 2 63 3 - 5.3-27.1 H LEU 84 - HA VAL 77 far 0 100 0 - 6.3-11.7 H LEU 84 - HA VAL 377 far 0 100 0 - 6.5-86.2 H ARG 108 - HA VAL 377 far 0 63 0 - 9.2-78.2 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 3.2-4.0 1016=95, 1737/2.1=85, 2763/2.1=71, 295/1024=60...(15) Violated in 6 structures by 0.02 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 1 out of 16 assignments used, quality = 0.85: HG2 ARG 78 + HB VAL 77 OK 85 90 98 96 2.1-5.1 2.9/2776=34, 2829/1024=34, 1.8/2792=33, 2817/2.1=27...(14) HB3 ARG 74 - HB VAL 77 poor 12 95 25 51 4.0-11.9 2672/1024=41, 1012/7.3=9, ~8198=6, 2822/2776=2 HB2 ARG 108 - HB VAL 77 far 8 81 10 - 3.8-24.2 QE MET 83 - HB VAL 77 far 5 97 5 - 3.6-10.1 HG LEU 86 - HB VAL 77 far 4 81 5 - 3.8-17.8 QE MET 83 - HB VAL 377 far 2 97 3 - 4.0-51.6 HG LEU 87 - HB VAL 377 far 2 73 3 - 3.8-89.8 QB LEU 84 - HB VAL 377 far 2 60 3 - 4.7-63.9 HB2 LEU 86 - HB VAL 77 far 0 83 0 - 5.5-16.6 HB2 ARG 108 - HB VAL 377 far 0 81 0 - 6.5-77.5 QB LEU 84 - HB VAL 77 far 0 60 0 - 7.9-13.0 HB3 ARG 74 - HB VAL 377 far 0 95 0 - 8.5-83.7 HG LEU 87 - HB VAL 77 far 0 73 0 - 9.1-16.3 HB3 GLU 41 - HB VAL 77 far 0 97 0 - 9.2-25.6 HB2 LEU 86 - HB VAL 377 far 0 83 0 - 9.3-84.7 QB ARG 48 - HB VAL 77 far 0 100 0 - 9.7-22.6 Violated in 8 structures by 0.42 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 2 out of 10 assignments used, quality = 0.88: HB3 ARG 78 + HB VAL 77 OK 82 100 83 100 3.9-6.4 2.9/2775=64, 1026/1024=63, 1729/2.1=62, 2.9/2792=44...(10) QG ARG 108 + HB VAL 77 OK 31 100 33 97 2.4-20.5 3629/2.1=50, ~1733=45, ~1734=42, 3629/2.1=29...(10) ?HB3 LEU 73 - HB VAL 77 far 3 59 5 - 2.3-13.4 QG ARG 108 - HB VAL 377 far 2 100 3 - 4.5-59.0 HB3 LYS 80 - HB VAL 377 far 2 71 3 - 5.4-89.4 HB3 LYS 80 - HB VAL 77 far 0 71 0 - 6.3-12.8 HG3 ARG 70 - HB VAL 377 far 0 100 0 - 6.3-84.7 QB ALA 63 - HB VAL 377 far 0 68 0 - 6.6-50.0 QB ALA 117 - HB VAL 77 far 0 100 0 - 8.9-23.8 HG3 ARG 70 - HB VAL 77 far 0 100 0 - 9.0-15.8 Violated in 13 structures by 0.62 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 87 + QG2 VAL 377 far 2 71 3 - 4.6-55.3 HB2 LEU 87 + QG2 VAL 77 far 0 71 0 - 7.1-14.5 HB VAL 88 + QG2 VAL 77 far 0 60 0 - 7.8-14.3 HG2 GLU 67 + QG2 VAL 377 far 0 78 0 - 8.5-56.4 HB VAL 88 + QG2 VAL 377 far 0 60 0 - 8.8-52.2 Violated in 20 structures by 6.20 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 16 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HG3 GLU 113 - QG1 VAL 88 poor 19 95 20 - 3.2-7.5 HG3 GLU 113 - QG1 VAL 77 far 5 96 5 - 3.7-16.4 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 4.6-13.8 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 4.7-11.1 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 5.2-10.3 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 5.2-9.4 HB2 MET 83 - QG1 VAL 377 far 0 99 0 - 5.5-53.5 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 7.1-11.8 HG3 GLU 41 - QG1 VAL 77 far 0 87 0 - 7.2-21.6 HB VAL 77 - QG1 VAL 388 far 0 80 0 - 7.4-52.6 HG3 GLU 113 - QG1 VAL 388 far 0 95 0 - 7.9-57.3 HB VAL 77 - QG1 VAL 88 far 0 80 0 - 8.0-14.8 HB2 MET 83 - QG1 VAL 388 far 0 98 0 - 8.4-57.0 HG3 GLU 113 - QG1 VAL 377 far 0 96 0 - 8.6-49.9 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 9.6-50.9 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 17 assignments used, quality = 0.80: HG2 GLU 76 + QG1 VAL 77 OK 80 85 100 94 2.0-3.8 2.5/3146=35, ~8159=28, 2754=26, 1015/2763=25...(12) HG2 GLU 85 - QG1 VAL 88 far 10 77 13 - 3.7-7.3 HG2 GLU 114 - QG1 VAL 77 far 4 78 5 - 3.5-21.0 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 4.8-15.5 HG2 GLU 76 - QG1 VAL 88 far 0 84 0 - 4.9-14.7 HG2 GLU 85 - QG1 VAL 77 far 0 78 0 - 5.0-13.6 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 5.3-9.8 HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 5.3-59.3 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 5.5-11.6 HG2 GLU 114 - QG1 VAL 388 far 0 77 0 - 6.1-52.9 HG2 GLU 114 - QG1 VAL 377 far 0 78 0 - 7.3-48.2 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 7.5-13.1 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.0-16.2 HG2 GLU 67 - QG1 VAL 377 far 0 99 0 - 8.1-55.2 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 8.2-52.9 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 8.4-56.4 HG2 GLU 85 - QG1 VAL 377 far 0 78 0 - 9.7-54.9 Violated in 10 structures by 0.13 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.68: HG2 MET 83 + HB2 ARG 78 OK 68 97 70 99 2.7-11.1 2823/1.8=78, 1022/4.1=62, ~1645=60, ~2953=53...(9) HG2 MET 83 - HB2 ARG 378 far 0 97 0 - 6.8-88.2 HB2 CYS 69 - HB2 ARG 78 far 0 100 0 - 7.7-15.6 HD3 ARG 44 - HB2 ARG 78 far 0 100 0 - 8.0-19.0 Violated in 11 structures by 2.47 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 1.9-4.0 3.5=100 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 7.0-17.1 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 9.1-17.8 HB2 ASP 37 - HB3 ARG 78 far 0 57 0 - 9.1-25.5 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 7 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 108 - HB3 ARG 78 far 7 100 8 - 4.1-25.0 ?HB3 LEU 73 - HB3 ARG 78 far 5 34 15 - 2.0-13.8 HB2 ARG 78 - HB3 ARG 378 far 0 100 0 - 7.9-88.6 HG LEU 89 - HB3 ARG 78 far 0 68 0 - 8.0-19.1 HB3 LEU 87 - HB3 ARG 78 far 0 90 0 - 8.1-18.5 HB3 LEU 87 - HB3 ARG 378 far 0 90 0 - 8.2-90.3 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 3 assignments used, quality = 0.00: HB2 LEU 87 + HB3 ARG 78 far 0 71 0 - 7.6-18.0 HB2 LEU 87 + HB3 ARG 378 far 0 71 0 - 8.1-88.7 HB VAL 88 + HB3 ARG 78 far 0 60 0 - 9.9-15.8 Violated in 20 structures by 5.92 A. Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.0-4.0 3.5=100 HE2 LYS 80 - HB3 ARG 78 far 12 78 15 - 5.7-10.1 HE2 LYS 80 - HB3 ARG 378 far 4 78 5 - 5.4-95.2 HD3 ARG 66 - HB3 ARG 378 far 2 81 3 - 6.6-86.4 HD2 ARG 66 - HB3 ARG 378 far 1 57 3 - 6.9-87.6 HD2 ARG 78 - HB3 ARG 378 far 0 100 0 - 8.8-85.6 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-3.0 3.0=100 HA ARG 78 - HB3 ARG 378 far 0 99 0 - 8.0-87.6 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 8 assignments used, quality = 0.96: QG2 VAL 77 + HG3 ARG 78 OK 90 97 93 100 2.2-5.5 1730/1.8=78, 1729/2.9=54, ~2775=52, 1738/2831=49...(17) QG1 VAL 77 + HG3 ARG 78 OK 59 99 60 100 4.3-6.7 ~1730=56, ~2775=52, 2.1/2792=49, 4.3/2831=43...(17) QD2 LEU 86 - HG3 ARG 78 far 10 99 10 - 4.2-13.0 ?HB3 LEU 73 - HG3 ARG 78 far 7 100 8 - 3.2-15.0 QD2 LEU 118 - HG3 ARG 78 far 0 85 0 - 6.9-22.1 QQG VAL 104 - HG3 ARG 78 far 0 73 0 - 8.0-19.7 QG1 VAL 88 - HG3 ARG 78 far 0 97 0 - 8.5-15.5 QG1 VAL 88 - HG3 ARG 378 far 0 97 0 - 9.9-54.4 Violated in 4 structures by 0.09 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.4-4.2 3.8=100 HA ARG 78 - HG3 ARG 378 far 0 99 0 - 9.6-86.2 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 2 assignments used, quality = 0.89: HA ARG 78 + HG2 ARG 78 OK 89 89 100 100 2.5-3.6 3.8=100 HA ARG 78 - HG2 ARG 378 far 0 89 0 - 9.5-85.6 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 3 assignments used, quality = 0.00: HA HIS 51 + HB3 GLU 53 far 0 58 0 - 6.2-8.1 HA PRO 97 + HB3 GLU 53 far 0 56 0 - 6.7-23.1 HA PRO 97 + HB3 GLU 353 far 0 56 0 - 7.8-90.2 Violated in 20 structures by 2.69 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 12 assignments used, quality = 0.93: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 + HG3 ARG 78 OK 29 97 33 92 3.6-9.8 1645/2.9=52, 1642/3.0=42, 2797/3.0=13, ~2780=13...(15) HB3 ARG 74 - HG3 ARG 78 far 5 95 5 - 3.6-13.9 HB2 ARG 108 - HG3 ARG 78 far 4 81 5 - 3.9-24.4 QE MET 83 - HG3 ARG 378 far 0 97 0 - 5.1-53.9 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 6.0-16.8 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 6.1-17.2 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 7.1-17.4 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 7.5-12.7 QB LEU 84 - HG3 ARG 378 far 0 60 0 - 8.7-65.8 HG LEU 87 - HG3 ARG 378 far 0 73 0 - 9.5-92.0 HB2 ARG 108 - HG3 ARG 378 far 0 81 0 - 9.5-78.1 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 2.8-6.5 2775/1.8=87, ~1730=73, 1024/2831=69, 2776/2.9=63...(12) HG3 GLU 41 - HG3 ARG 78 far 0 99 0 - 9.1-26.4 Violated in 5 structures by 0.22 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 4 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 - 8.1-18.6 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 8.8-19.2 HB2 ASP 37 - HG3 ARG 78 far 0 57 0 - 9.2-26.6 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 4 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 - 6.1-11.9 HE2 LYS 80 - HD3 ARG 378 far 0 95 0 - 7.5-92.4 HD2 ARG 66 - HD3 ARG 378 far 0 81 0 - 9.7-84.7 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 9 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 QB TYR 52 - HD3 ARG 66 far 3 70 5 - 4.7-13.2 QB TYR 52 - HD2 ARG 66 far 0 67 0 - 5.0-12.6 HB2 ASP 37 - HD2 ARG 78 far 0 96 0 - 8.2-26.2 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 8.5-18.4 HB3 TRP 72 - HD2 ARG 66 far 0 54 0 - 9.2-14.4 HD3 ARG 78 - HD3 ARG 366 far 0 68 0 - 9.4-83.6 HD3 ARG 78 - HD2 ARG 366 far 0 65 0 - 9.7-84.7 HB3 TRP 72 - HD3 ARG 66 far 0 57 0 - 9.7-14.9 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 13 assignments used, quality = 0.95: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 + HD3 ARG 78 OK 44 97 48 96 1.3-10.3 1642/1.8=70, 1645/3.5=53, 8130/2812=23, 2791/3.0=16...(15) HB3 ARG 74 - HD3 ARG 78 poor 13 95 33 43 2.5-13.7 2672/1021=33, 3.9/993=6, 2804/1.8=4, 2822/3.5=3 HG LEU 86 - HD3 ARG 78 far 6 81 8 - 3.8-18.2 QE MET 83 - HD3 ARG 378 far 2 97 3 - 4.4-53.7 HB2 LEU 86 - HD3 ARG 78 far 2 83 3 - 5.2-17.1 HB2 ARG 108 - HD3 ARG 78 far 2 81 3 - 4.3-23.8 QB LEU 84 - HD3 ARG 378 far 0 60 0 - 6.4-64.6 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 6.6-12.3 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 7.6-17.2 HG LEU 87 - HD3 ARG 378 far 0 73 0 - 7.9-90.0 HB2 ARG 108 - HD3 ARG 378 far 0 81 0 - 8.3-76.8 HB3 GLU 41 - HD3 ARG 78 far 0 97 0 - 8.5-26.1 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 8 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.1-4.1 3.5=100 ?HB3 LEU 73 - HD3 ARG 78 poor 11 34 33 - 2.4-14.9 HB3 ARG 108 - HD3 ARG 78 far 2 100 3 - 5.1-24.7 HB3 LEU 87 - HD3 ARG 378 far 0 90 0 - 7.4-89.0 HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 8.0-19.3 HB3 ARG 108 - HD3 ARG 378 far 0 100 0 - 9.3-77.2 HB2 ARG 78 - HD3 ARG 378 far 0 100 0 - 9.7-85.9 HG LEU 89 - HD3 ARG 78 far 0 68 0 - 9.8-19.4 Violated in 2 structures by 0.01 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 1 out of 5 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 378 far 4 85 5 - 4.8-91.2 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 6.7-11.7 HB2 ARG 44 - HD3 ARG 78 far 0 76 0 - 8.9-22.5 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 6 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.9-4.0 3.5=100 QG ARG 108 - HD3 ARG 78 far 15 100 15 - 4.4-20.8 ?HB3 LEU 73 - HD3 ARG 78 lone 2 58 35 8 2.4-14.9 1645/2797=4, 997/993=3 HG3 ARG 70 - HD3 ARG 78 far 0 100 0 - 5.9-14.4 QG ARG 108 - HD3 ARG 378 far 0 100 0 - 6.5-59.7 QB ALA 117 - HD3 ARG 78 far 0 97 0 - 9.5-21.6 Violated in 1 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.33: QD1 LEU 86 + HD3 ARG 78 OK 33 98 35 96 2.5-14.0 2809/1.8=70, 3059=68, 3062/2812=43, 2.1/2802=10...(6) ?HB3 LEU 73 - HD3 ARG 78 lone 3 91 38 8 2.4-14.9 2809/1.8=7 Violated in 20 structures by 5.05 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 3 out of 9 assignments used, quality = 1.00: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 1.9-5.2 1730/3.0=74, 1738/1021=56, 1729/3.5=55, ~2775=48...(17) QG1 VAL 77 + HD3 ARG 78 OK 79 99 80 100 3.6-7.2 4.3/1021=52, ~1730=50, ~2775=48, ~2792=40...(14) QD2 LEU 86 + HD3 ARG 78 OK 33 99 35 95 2.5-13.7 2.1/2801=76, ~2809=56, 2975/2812=40, 2808/1.8=11 ?HB3 LEU 73 - HD3 ARG 78 lone 2 100 45 5 2.4-14.9 1004/993=4 QD2 LEU 118 - HD3 ARG 78 far 0 85 0 - 7.4-20.7 QG1 VAL 88 - HD3 ARG 78 far 0 97 0 - 8.3-15.1 QQG VAL 104 - HD3 ARG 78 far 0 73 0 - 9.1-18.6 QG1 VAL 88 - HD3 ARG 378 far 0 97 0 - 9.5-53.3 QD2 LEU 86 - HD3 ARG 378 far 0 99 0 - 9.9-55.2 Violated in 2 structures by 0.02 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 3 out of 29 assignments used, quality = 0.80: HG3 MET 83 + HD2 ARG 78 OK 49 99 50 98 1.9-13.2 3.3/1642=74, 2953/3.5=50, 3056/2809=49, 2981/1067=28...(10) QB GLU 67 + HD2 ARG 66 OK 41 46 90 99 3.1-7.1 ~952=41, 951/6.0=40, 6.3/940=40, 2235/2.5=35...(13) QB GLU 67 + HD3 ARG 66 OK 33 48 70 99 2.9-7.2 ~949=49, ~952=41, 951/6.0=40, 2235/2.5=35...(15) HB3 GLN 64 - HD3 ARG 66 far 9 70 13 - 4.8-9.7 QB GLU 85 - HD2 ARG 78 far 8 81 10 - 3.1-12.8 QB GLN 71 - HD2 ARG 66 far 7 68 10 - 4.7-13.3 HB3 GLN 64 - HD2 ARG 66 far 5 68 8 - 5.9-9.3 QB GLU 114 - HD2 ARG 78 far 3 57 5 - 5.8-19.2 HB2 LEU 68 - HD2 ARG 66 far 3 51 5 - 5.7-10.4 QB GLU 85 - HD2 ARG 66 far 2 48 5 - 4.3-14.1 QB GLN 71 - HD3 ARG 66 far 2 70 3 - 6.1-13.6 QG GLU 90 - HD3 ARG 66 far 2 70 3 - 5.7-14.5 QG GLU 90 - HD2 ARG 66 far 2 67 3 - 5.0-15.2 QB GLU 85 - HD3 ARG 366 far 1 50 3 - 3.2-71.2 QB GLU 85 - HD3 ARG 66 far 1 50 3 - 4.5-14.1 QB GLU 85 - HD2 ARG 366 far 1 48 3 - 4.2-71.8 QB GLU 114 - HD3 ARG 66 far 1 34 3 - 6.0-14.2 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 6.8-10.4 HG3 MET 83 - HD2 ARG 66 far 0 66 0 - 7.1-15.9 QB GLU 114 - HD2 ARG 66 far 0 32 0 - 7.2-14.8 QG GLU 90 - HD2 ARG 378 far 0 100 0 - 7.5-68.0 QB GLN 71 - HD2 ARG 78 far 0 100 0 - 7.9-18.3 HG3 MET 83 - HD3 ARG 66 far 0 69 0 - 8.4-15.4 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 8.4-12.2 QG GLU 53 - HD3 ARG 66 far 0 67 0 - 8.6-14.1 QG GLU 53 - HD2 ARG 66 far 0 64 0 - 8.7-14.5 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 8.9-11.2 HG3 MET 83 - HD2 ARG 378 far 0 99 0 - 9.2-85.8 QG GLU 90 - HD2 ARG 78 far 0 100 0 - 9.5-18.8 Violated in 8 structures by 0.18 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 41 assignments used, quality = 0.95: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 51 97 55 95 1.9-10.3 1642=68, 1645/3.5=47, 2797/1.8=20, 2791/3.0=14...(14) HB3 ARG 74 - HD2 ARG 78 poor 8 95 23 36 3.4-13.4 2672/1020=30, 2797/1.8=6, 2822/3.5=3 QB LEU 84 - HD2 ARG 66 far 5 34 15 - 4.1-13.7 QB LEU 84 - HD3 ARG 66 far 4 35 10 - 4.2-14.0 HB2 LEU 86 - HD2 ARG 78 far 2 83 3 - 4.8-16.1 HG LEU 86 - HD2 ARG 78 far 2 81 3 - 4.0-17.2 HB2 ARG 108 - HD2 ARG 78 far 2 81 3 - 4.9-22.4 QE MET 83 - HD2 ARG 378 far 0 97 0 - 5.1-52.7 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 5.6-11.6 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 5.7-12.9 QE MET 83 - HD2 ARG 66 far 0 62 0 - 6.6-12.8 QE MET 83 - HD3 ARG 66 far 0 65 0 - 6.6-13.1 QB LEU 84 - HD3 ARG 366 far 0 35 0 - 6.6-68.4 QB LEU 84 - HD2 ARG 366 far 0 34 0 - 6.7-69.3 HB2 LEU 86 - HD2 ARG 366 far 0 50 0 - 6.7-88.0 HB2 ARG 108 - HD2 ARG 378 far 0 81 0 - 6.9-78.4 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 7.0-13.0 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 7.1-17.0 HG LEU 86 - HD2 ARG 366 far 0 48 0 - 7.2-85.7 QB LEU 84 - HD2 ARG 378 far 0 60 0 - 7.3-66.1 HB2 LEU 86 - HD3 ARG 366 far 0 52 0 - 7.3-86.9 HG LEU 86 - HD3 ARG 366 far 0 50 0 - 7.4-84.7 HG LEU 87 - HD2 ARG 378 far 0 73 0 - 7.7-90.7 HB3 ARG 74 - HD2 ARG 66 far 0 60 0 - 8.2-18.0 QE MET 83 - HD3 ARG 366 far 0 65 0 - 8.2-53.5 HG2 ARG 78 - HD3 ARG 366 far 0 58 0 - 8.3-84.3 QE MET 83 - HD2 ARG 366 far 0 62 0 - 8.3-54.4 HB3 GLU 53 - HD3 ARG 66 far 0 69 0 - 8.4-17.6 QB ARG 48 - HD2 ARG 366 far 0 68 0 - 8.6-62.8 HB2 LEU 86 - HD2 ARG 66 far 0 50 0 - 8.7-16.8 QB ARG 48 - HD2 ARG 66 far 0 68 0 - 8.8-14.5 HG2 ARG 78 - HD2 ARG 366 far 0 56 0 - 9.0-85.4 HG LEU 86 - HD2 ARG 66 far 0 48 0 - 9.0-15.8 QB ARG 48 - HD3 ARG 366 far 0 71 0 - 9.2-62.8 HB2 ARG 108 - HD2 ARG 66 far 0 48 0 - 9.2-21.6 QB ARG 48 - HD3 ARG 66 far 0 71 0 - 9.5-14.3 HB3 ARG 74 - HD3 ARG 66 far 0 62 0 - 9.7-18.3 HB2 LEU 86 - HD3 ARG 66 far 0 52 0 - 9.8-16.2 HB3 GLU 53 - HD2 ARG 66 far 0 66 0 - 9.8-16.7 HG2 ARG 78 - HD3 ARG 66 far 0 58 0 - 9.9-18.9 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 14 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 78 far 10 66 15 - 3.0-14.8 HB3 LYS 80 - HD3 ARG 66 far 3 53 5 - 4.9-18.4 HB3 LYS 80 - HD2 ARG 66 far 1 51 3 - 4.2-18.8 HB3 LYS 80 - HD2 ARG 378 far 0 85 0 - 5.7-90.6 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 7.4-12.0 HG3 ARG 78 - HD3 ARG 366 far 0 71 0 - 8.7-84.8 HB2 ARG 44 - HD2 ARG 66 far 0 44 0 - 8.9-17.3 HG3 ARG 78 - HD2 ARG 366 far 0 68 0 - 9.1-86.0 HB2 ARG 44 - HD3 ARG 66 far 0 46 0 - 9.6-17.2 HB2 ARG 44 - HD2 ARG 78 far 0 76 0 - 9.7-21.5 HG3 ARG 78 - HD3 ARG 66 far 0 71 0 - 9.8-20.1 Violated in 0 structures by 0.00 A. Peak 2806 from c13no.peaks (1.53, 3.06, 43.48 ppm; 3.64 A): 3 out of 21 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.0-4.0 3.5=100 QB ALA 63 + HD3 ARG 66 OK 24 57 80 54 2.4-6.5 ~2422=23, ~2418=16, 2.1/2421=14, 1698/6.3=7...(7) QB ALA 63 + HD2 ARG 66 OK 24 54 73 60 1.9-6.3 ~2421=23, ~2418=16, 2.1/2422=14, 1698/940=10...(9) HG3 ARG 70 - HD2 ARG 66 far 10 67 15 - 4.2-11.9 QG ARG 108 - HD2 ARG 78 far 10 100 10 - 3.4-19.5 ?HB3 LEU 73 - HD2 ARG 78 far 9 58 15 - 3.0-14.8 HG3 ARG 70 - HD3 ARG 66 far 5 70 8 - 4.1-11.5 HG3 ARG 70 - HD2 ARG 78 far 0 100 0 - 5.4-13.9 QG ARG 108 - HD2 ARG 378 far 0 100 0 - 5.7-61.2 HB3 ARG 78 - HD3 ARG 366 far 0 70 0 - 6.6-86.4 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 6.8-11.4 HB3 ARG 78 - HD2 ARG 366 far 0 67 0 - 6.9-87.6 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 6.9-11.5 QB ALA 117 - HD2 ARG 66 far 0 63 0 - 7.1-14.8 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 7.3-14.7 HB2 LEU 96 - HD3 ARG 66 far 0 63 0 - 8.0-17.1 HB3 ARG 78 - HD2 ARG 378 far 0 100 0 - 8.8-85.6 HB2 LEU 96 - HD2 ARG 66 far 0 61 0 - 9.0-17.2 QB ALA 117 - HD2 ARG 78 far 0 97 0 - 9.7-21.8 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 18 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.1-4.1 3.5=100 ?HB3 LEU 73 - HD2 ARG 78 far 5 34 15 - 3.0-14.8 QB GLN 91 - HD2 ARG 66 far 4 48 8 - 4.7-11.7 QB GLN 91 - HD3 ARG 66 far 1 50 3 - 5.2-12.1 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 5.9-13.4 HB3 ARG 108 - HD2 ARG 78 far 0 100 0 - 6.2-23.3 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 6.2-13.3 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 7.0-13.7 HB3 LEU 87 - HD2 ARG 378 far 0 90 0 - 7.2-89.7 HB3 LEU 87 - HD3 ARG 66 far 0 58 0 - 7.2-13.0 HB2 ARG 78 - HD3 ARG 366 far 0 70 0 - 7.6-87.0 HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 7.7-18.5 HB2 ARG 78 - HD2 ARG 366 far 0 68 0 - 7.7-88.1 HB2 ARG 78 - HD2 ARG 378 far 0 100 0 - 7.9-86.3 HB3 ARG 108 - HD2 ARG 378 far 0 100 0 - 8.1-78.8 QB GLN 91 - HD2 ARG 366 far 0 48 0 - 8.5-67.7 QB GLN 91 - HD3 ARG 366 far 0 50 0 - 9.0-66.8 HG LEU 89 - HD2 ARG 78 far 0 68 0 - 9.4-18.6 Violated in 3 structures by 0.05 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 5 out of 33 assignments used, quality = 0.99: QG2 VAL 77 + HD2 ARG 78 OK 95 97 98 100 1.9-5.3 1730/3.0=70, 1738/1020=51, 1729/3.5=50, ~2775=41...(16) QG1 VAL 77 + HD2 ARG 78 OK 49 99 50 99 4.2-7.2 4.3/1020=47, ~1730=43, ~2775=41, 2817/3.0=36...(15) QG1 VAL 88 + HD3 ARG 66 OK 47 65 73 100 1.5-12.9 3147/3.2=79, 8198/2.5=68, ~3144=55, ~8230=52...(17) QG1 VAL 88 + HD2 ARG 66 OK 42 62 68 100 1.7-12.1 3147/3.2=79, 8198/2.5=68, ~3144=55, 2767/940=54...(16) QD2 LEU 86 + HD2 ARG 78 OK 35 99 38 93 2.9-12.8 2.1/2809=68, ~3059=50, ~2801=49, 2802/1.8=11 QG1 VAL 88 - HD3 ARG 366 far 3 65 5 - 4.1-59.3 QG1 VAL 88 - HD2 ARG 366 far 3 62 5 - 3.6-60.2 QD2 LEU 86 - HD3 ARG 366 far 2 69 3 - 5.9-55.3 QQG VAL 104 - HD3 ARG 66 far 1 45 3 - 5.6-14.0 QG2 VAL 77 - HD3 ARG 366 far 0 66 0 - 6.0-52.7 QG2 VAL 77 - HD3 ARG 66 far 0 66 0 - 6.2-16.0 QD2 LEU 86 - HD2 ARG 366 far 0 66 0 - 6.2-56.1 QQG VAL 104 - HD2 ARG 66 far 0 43 0 - 6.7-13.2 QG1 VAL 77 - HD3 ARG 66 far 0 68 0 - 6.9-18.1 QG2 VAL 77 - HD2 ARG 366 far 0 63 0 - 7.1-53.7 QG1 VAL 88 - HD2 ARG 78 far 0 97 0 - 7.3-14.6 QG1 VAL 77 - HD3 ARG 366 far 0 68 0 - 7.3-51.6 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 7.3-13.8 HB3 LEU 96 - HD3 ARG 66 far 0 45 0 - 7.4-18.1 QG2 VAL 77 - HD2 ARG 66 far 0 63 0 - 7.4-15.6 QD2 LEU 118 - HD2 ARG 78 far 0 85 0 - 8.1-20.6 QD2 LEU 118 - HD3 ARG 66 far 0 53 0 - 8.2-15.6 QG1 VAL 77 - HD2 ARG 66 far 0 66 0 - 8.2-17.6 QD2 LEU 118 - HD2 ARG 66 far 0 51 0 - 8.4-15.0 QD1 ILE 100 - HD3 ARG 66 far 0 58 0 - 8.5-18.3 QG1 VAL 77 - HD2 ARG 366 far 0 66 0 - 8.5-52.5 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 8.6-13.4 HB3 LEU 96 - HD2 ARG 66 far 0 43 0 - 8.6-18.3 QQG VAL 104 - HD2 ARG 78 far 0 73 0 - 9.7-18.1 QD1 ILE 100 - HD2 ARG 66 far 0 56 0 - 9.9-17.0 Violated in 1 structures by 0.02 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 1 out of 8 assignments used, quality = 0.31: QD1 LEU 86 + HD2 ARG 78 OK 31 98 38 83 3.4-13.4 3059/1.8=73, 3056/2803=15, 3055/1642=11, 2.1/2808=10 ?HB3 LEU 73 - HD2 ARG 78 lone 2 91 25 9 3.0-14.8 2801/1.8=8 QD1 LEU 86 - HD3 ARG 366 far 2 67 3 - 4.1-54.0 QD1 LEU 86 - HD2 ARG 366 far 2 64 3 - 4.0-54.9 QD1 LEU 86 - HD2 ARG 66 far 0 64 0 - 8.4-14.6 QD1 LEU 86 - HD3 ARG 66 far 0 67 0 - 8.9-14.0 Violated in 20 structures by 4.53 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 4 assignments used, quality = 0.36: HA MET 83 + HD3 ARG 78 OK 36 89 48 85 2.8-12.6 3062/2801=67, ~1067=30, 8130/2797=18, 3.6/2837=11...(6) HD3 PRO 40 - HD3 ARG 78 far 0 87 0 - 7.7-23.2 HD2 PRO 109 - HD3 ARG 78 far 0 87 0 - 8.2-22.9 HD2 PRO 109 - HD3 ARG 378 far 0 87 0 - 8.9-74.3 Violated in 15 structures by 3.46 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 + HD3 ARG 66 far 0 65 0 - 6.5-15.5 HA HIS 51 + HD2 ARG 66 far 0 62 0 - 6.7-14.8 Violated in 20 structures by 6.70 A. Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HG2 ARG 78 far 3 66 5 - 4.0-13.6 HB3 LYS 80 - HG2 ARG 378 far 0 85 0 - 5.2-91.3 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 7.5-11.2 Violated in 0 structures by 0.00 A. Peak 2815 from c13no.peaks (1.53, 1.77, 30.22 ppm; 3.36 A): 1 out of 10 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.4-3.0 2.9=100 QG ARG 108 - HG2 ARG 78 far 10 100 10 - 3.3-19.8 ?HB3 LEU 73 - HG2 ARG 78 far 3 58 5 - 4.0-13.6 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 6.8-11.6 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 7.1-14.3 QG ARG 108 - HG2 ARG 378 far 0 100 0 - 7.2-60.3 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 8.6-19.2 QB ALA 63 - HG2 ARG 378 far 0 89 0 - 8.7-51.2 QB ALA 117 - HB3 GLU 53 far 0 73 0 - 8.8-16.0 HB3 ARG 78 - HG2 ARG 378 far 0 100 0 - 9.8-86.2 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 2.83 A): 1 out of 9 assignments used, quality = 0.97: HB2 ARG 78 + HG2 ARG 78 OK 97 100 100 97 2.2-3.0 2.9=93, 3.0/272=26, 4.1/2829=19, 4.6/2830=16...(7) HB3 ARG 108 - HG2 ARG 78 far 2 100 3 - 3.9-23.9 ?HB3 LEU 73 - HG2 ARG 78 far 2 34 5 - 4.0-13.6 HB3 LEU 87 - HG2 ARG 378 far 0 90 0 - 8.0-89.7 QB GLN 91 - HB3 GLU 53 far 0 56 0 - 8.5-20.5 HB2 ARG 78 - HG2 ARG 378 far 0 100 0 - 9.0-86.6 HB3 LEU 87 - HG2 ARG 78 far 0 90 0 - 9.5-18.2 HB3 ARG 108 - HG2 ARG 378 far 0 100 0 - 9.9-77.8 HG LEU 89 - HB3 GLU 53 far 0 46 0 - 10.0-20.1 Violated in 16 structures by 0.09 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 2 out of 19 assignments used, quality = 1.00: QG2 VAL 77 + HG2 ARG 78 OK 95 97 98 100 1.9-4.9 1730=67, 2.1/2775=62, 1729/2.9=49, 1737/1018=43...(19) QG1 VAL 77 + HG2 ARG 78 OK 94 99 95 100 3.6-5.7 2.1/1730=63, 2.1/2775=62, 4.3/2829=39, 2763/1018=36...(19) QD2 LEU 86 - HG2 ARG 78 far 7 99 8 - 3.0-12.4 ?HB3 LEU 73 - HG2 ARG 78 far 5 100 5 - 4.0-13.6 QD1 LEU 122 - HB3 GLU 53 far 0 44 0 - 7.0-15.4 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 7.2-57.5 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 7.8-19.5 QD2 LEU 118 - HG2 ARG 78 far 0 85 0 - 7.9-21.9 QD2 LEU 122 - HB3 GLU 53 far 0 42 0 - 8.2-16.7 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 8.4-20.5 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 8.5-55.0 QQG VAL 104 - HG2 ARG 78 far 0 73 0 - 9.0-19.4 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 9.1-19.8 QG1 VAL 88 - HG2 ARG 78 far 0 97 0 - 9.1-14.1 QG1 VAL 88 - HB3 GLU 353 far 0 72 0 - 9.2-56.1 QG1 VAL 88 - HG2 ARG 378 far 0 97 0 - 9.4-53.9 QG1 VAL 88 - HB3 GLU 53 far 0 72 0 - 9.5-19.3 QQG VAL 104 - HB3 GLU 353 far 0 50 0 - 9.5-41.4 HB3 LEU 96 - HB3 GLU 353 far 0 50 0 - 10.0-93.3 Violated in 1 structures by 0.06 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 2 out of 4 assignments used, quality = 0.98: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB TYR 52 + HB3 GLU 53 OK 31 54 60 96 5.4-6.4 ~2088=47, ~2084=46, 6.4=38, 4.0/803=33...(11) QB PRO 40 - HG2 ARG 78 far 0 68 0 - 8.3-17.8 HB2 ASP 37 - HG2 ARG 78 far 0 57 0 - 10.0-25.1 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 7 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PHE 92 - HB3 GLU 53 far 0 63 0 - 7.1-22.7 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 7.2-11.3 HE2 LYS 80 - HG2 ARG 378 far 0 95 0 - 7.9-93.0 HD2 ARG 66 - HG2 ARG 378 far 0 81 0 - 9.0-85.4 HB3 PHE 92 - HB3 GLU 353 far 0 63 0 - 9.3-88.6 HD2 ARG 66 - HB3 GLU 53 far 0 56 0 - 9.8-16.7 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 8 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 QG ARG 108 - HB2 ARG 78 far 10 100 10 - 1.9-20.6 ?HB3 LEU 73 - HB2 ARG 78 far 3 58 5 - 2.2-14.1 HG3 ARG 70 - HB2 ARG 78 far 0 100 0 - 7.5-14.2 HB3 ARG 78 - HB2 ARG 378 far 0 100 0 - 7.9-88.6 QB ALA 63 - HB2 ARG 378 far 0 89 0 - 9.0-53.4 QG ARG 108 - HB2 ARG 378 far 0 100 0 - 9.2-62.8 QB ALA 117 - HB2 ARG 378 far 0 97 0 - 9.6-45.6 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 5 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 80 - HB2 ARG 378 far 6 85 8 - 4.6-93.6 ?HB3 LEU 73 - HB2 ARG 78 far 3 66 5 - 2.2-14.1 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.3-10.3 HG3 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.0-87.3 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 11 assignments used, quality = 1.00: HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.4-3.0 2.9=100 QE MET 83 + HB3 ARG 78 OK 65 100 65 100 2.2-9.4 1645=84, 1642/3.5=54, 1648/1077=46, 3.3/2823=37...(22) HB3 ARG 74 - HB3 ARG 78 poor 12 78 28 55 3.8-12.9 2672/1026=43, 6.0/2676=11, 2797/3.5=5, 2775/2776=4 HB2 ARG 108 - HB3 ARG 78 far 7 96 8 - 3.5-23.9 QE MET 83 - HB3 ARG 378 far 5 100 5 - 3.4-55.3 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 6.3-14.8 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 6.4-12.1 QB LEU 84 - HB3 ARG 378 far 0 83 0 - 6.5-67.1 HB2 LEU 62 - HB3 ARG 378 far 0 76 0 - 8.7-80.9 HG3 PRO 109 - HB3 ARG 78 far 0 65 0 - 8.8-21.4 HG2 ARG 78 - HB3 ARG 378 far 0 99 0 - 9.8-86.2 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 4 assignments used, quality = 0.66: HG2 MET 83 + HB3 ARG 78 OK 66 97 68 100 2.0-11.0 2780/1.8=84, 3.3/1645=82, 1068/1077=81, 1022/1026=71...(12) HG2 MET 83 - HB3 ARG 378 far 2 97 3 - 6.2-88.4 HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 7.4-15.1 HD3 ARG 44 - HB3 ARG 78 far 0 100 0 - 9.3-19.2 Violated in 11 structures by 2.30 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.5-3.9 4.1=100 H LEU 84 + HB3 ARG 78 OK 30 87 38 94 4.5-11.0 353/1077=59, 1647/1645=41, 4.9/2823=41, 4.9/2953=30...(9) H ARG 108 - HB3 ARG 78 far 0 95 0 - 6.8-24.8 H LEU 84 - HB3 ARG 378 far 0 87 0 - 7.0-89.8 H ARG 78 - HB3 ARG 378 far 0 100 0 - 9.4-87.4 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 3 assignments used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 1.4-4.5 4.6=100 H SER 79 - HB3 ARG 378 far 0 96 0 - 7.9-90.2 H GLY 39 - HB3 ARG 78 far 0 73 0 - 9.8-24.5 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 5 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.8-4.2 4.1=100 H LEU 84 - HB2 ARG 78 far 9 87 10 - 4.8-10.9 H ARG 108 - HB2 ARG 78 far 0 95 0 - 6.6-24.8 H LEU 84 - HB2 ARG 378 far 0 87 0 - 8.1-90.4 H ARG 78 - HB2 ARG 378 far 0 100 0 - 8.8-88.0 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 2 assignments used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.7-4.4 4.6=100 H SER 79 - HB2 ARG 378 far 0 96 0 - 7.5-90.5 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 2 assignments used, quality = 0.00: H GLU 114 + HB2 ARG 78 far 0 89 0 - 8.3-19.1 H GLU 114 + HB2 ARG 378 far 0 89 0 - 8.3-80.8 Violated in 20 structures by 8.34 A. Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.5-4.5 1026/2.9=81, 4.9=73, 4.1/2816=71, 2831/1.8=70...(15) H LEU 84 - HG2 ARG 78 far 0 87 0 - 6.3-11.4 H ARG 108 - HG2 ARG 78 far 0 95 0 - 6.5-24.1 H LEU 84 - HG2 ARG 378 far 0 87 0 - 8.6-87.8 Violated in 1 structures by 0.01 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 2.3-4.8 4.9=77, 1035/2.9=77, 328/3.8=68, 4.6/2816=63...(13) H GLU 60 - HB3 GLU 53 far 3 50 5 - 5.5-11.2 Violated in 3 structures by 0.07 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.3-4.6 4.9=83, 1026/2.9=81, 2829/1.8=80, 1020/3.0=62...(14) H LEU 84 - HG3 ARG 78 far 0 98 0 - 6.2-12.1 H ARG 108 - HG3 ARG 78 far 0 78 0 - 6.3-25.0 H LEU 84 - HG3 ARG 378 far 0 98 0 - 9.5-88.4 Violated in 1 structures by 0.01 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.93: H VAL 77 + HG3 ARG 78 OK 93 93 100 100 4.1-6.2 1018/1.8=78, 295/2831=77, 2774/2792=64, 1019/2.9=62...(9) Violated in 14 structures by 0.20 A. Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: H SER 79 + HG3 ARG 78 OK 100 100 100 100 3.5-5.9 4.9=100 H SER 79 - HG3 ARG 378 far 0 100 0 - 9.7-88.9 Violated in 4 structures by 0.11 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): 2 out of 13 assignments used, quality = 0.97: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 2.5-4.9 1020=95, 1021/1.8=90, 1026/3.5=87, 2831/3.0=83...(16) H LEU 84 + HD2 ARG 78 OK 28 98 33 89 4.1-11.4 1647/1642=53, 348/1067=37, 7.5/2836=31, 4.9/2803=22...(6) H LEU 84 - HD2 ARG 66 far 5 64 8 - 6.4-14.7 H LEU 84 - HD3 ARG 66 far 2 67 3 - 6.7-14.8 H ARG 78 - HD3 ARG 366 far 0 63 0 - 7.4-86.2 H ARG 108 - HD2 ARG 78 far 0 78 0 - 8.0-22.8 H ARG 78 - HD2 ARG 366 far 0 61 0 - 8.3-87.3 H LEU 84 - HD2 ARG 378 far 0 98 0 - 8.4-87.8 H LEU 84 - HD3 ARG 366 far 0 67 0 - 9.2-89.0 H CYS 49 - HD2 ARG 66 far 0 62 0 - 9.3-15.5 H ARG 78 - HD3 ARG 66 far 0 63 0 - 9.4-16.9 H ARG 108 - HD2 ARG 378 far 0 78 0 - 9.5-77.5 H LEU 84 - HD2 ARG 366 far 0 64 0 - 9.9-90.1 Violated in 0 structures by 0.00 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 1 out of 16 assignments used, quality = 0.39: H GLN 82 + HD2 ARG 78 OK 39 99 43 93 1.9-9.7 340/2839=60, 338/1067=38, 1646/1642=34, 1060/3.5=31...(8) H GLU 114 - HD3 ARG 66 poor 16 39 40 - 4.8-15.1 H GLU 85 - HD2 ARG 78 far 11 90 13 - 3.4-12.6 H GLU 114 - HD2 ARG 66 poor 7 37 20 - 5.4-14.4 H GLU 85 - HD2 ARG 66 far 4 56 8 - 6.3-14.9 HE21 GLN 71 - HD2 ARG 66 far 3 66 5 - 4.5-15.1 HE21 GLN 71 - HD3 ARG 66 far 2 68 3 - 5.9-14.8 H GLU 114 - HD2 ARG 78 far 2 65 3 - 6.1-19.1 H GLU 85 - HD3 ARG 366 far 1 58 3 - 6.3-90.0 H GLU 85 - HD2 ARG 366 far 0 56 0 - 7.1-91.1 H GLU 85 - HD3 ARG 66 far 0 58 0 - 7.1-15.3 H GLN 82 - HD3 ARG 66 far 0 68 0 - 7.7-17.9 H GLN 82 - HD2 ARG 66 far 0 66 0 - 7.7-18.0 H LEU 118 - HD2 ARG 66 far 0 44 0 - 8.8-17.7 H GLN 82 - HD2 ARG 366 far 0 66 0 - 9.2-92.7 H LEU 118 - HD3 ARG 66 far 0 46 0 - 9.3-17.0 Violated in 18 structures by 2.24 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.97: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 2.4-5.0 1021=95, 1020/1.8=92, 1026/3.5=88, 2831/3.0=84...(15) H LEU 84 + HD3 ARG 78 OK 22 98 28 82 5.1-12.1 3.6/2812=68, 2835/1.8=19, 1647/2797=17, 2824/3.5=17 H ARG 108 - HD3 ARG 78 far 0 78 0 - 7.2-24.1 H LEU 84 - HD3 ARG 378 far 0 98 0 - 7.4-87.1 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 2 assignments used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 1.8-5.1 1030=91, 1035/3.5=87, 2830/3.0=86, 2839/1.8=82...(11) H GLY 39 - HD3 ARG 78 far 0 73 0 - 8.7-25.8 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 7 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 2.1-5.0 1030/1.8=93, 1035/3.5=87, 2830/3.0=86, 3.6/273=74...(13) H SER 79 - HD3 ARG 366 far 2 63 3 - 6.4-88.3 H SER 79 - HD2 ARG 366 far 2 61 3 - 6.2-89.4 H GLU 60 - HD2 ARG 66 far 1 43 3 - 6.9-11.7 H GLU 60 - HD3 ARG 66 far 0 45 0 - 7.1-11.1 H SER 79 - HD2 ARG 378 far 0 96 0 - 9.2-87.5 H GLY 39 - HD2 ARG 78 far 0 73 0 - 9.7-25.4 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 7 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 77 - HB3 SER 79 far 7 73 10 - 3.6-9.5 HA PRO 109 - HB3 SER 79 far 0 95 0 - 5.6-17.9 HA SER 79 - HB3 SER 379 far 0 100 0 - 7.1-96.3 HB2 SER 79 - HB3 SER 379 far 0 100 0 - 7.6-96.2 HA PRO 109 - HB3 SER 379 far 0 95 0 - 8.9-83.1 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 10 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HB2 SER 79 far 7 100 8 - 3.6-11.7 HB3 SER 111 - HB2 SER 79 far 2 97 3 - 5.5-16.0 HA PRO 112 - HB2 SER 79 far 0 73 0 - 6.0-17.7 HB3 SER 79 - HB2 SER 379 far 0 99 0 - 7.6-96.2 HB3 SER 111 - HB2 SER 379 far 0 97 0 - 8.4-87.7 HA GLN 71 - HB2 SER 379 far 0 71 0 - 8.5-86.9 HA GLN 71 - HB2 SER 79 far 0 71 0 - 9.2-15.6 HA PRO 112 - HB2 SER 379 far 0 73 0 - 9.4-86.8 HD2 PRO 75 - HB2 SER 379 far 0 100 0 - 9.6-92.2 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 8 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 5 100 5 - 4.5-11.4 HB3 SER 79 - HA SER 379 far 0 99 0 - 7.1-96.3 HB3 SER 111 - HA SER 79 far 0 97 0 - 7.4-17.4 HA GLN 71 - HA SER 79 far 0 71 0 - 8.1-15.6 HD2 PRO 75 - HA SER 379 far 0 100 0 - 8.2-91.5 HA GLN 71 - HA SER 379 far 0 71 0 - 8.2-85.9 HA PRO 112 - HA SER 79 far 0 73 0 - 8.4-16.6 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 2.2-4.4 4.5=100 H LYS 80 - HB3 SER 379 far 2 96 3 - 5.3-97.0 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 = 0.99: H GLU 81 + HB3 SER 79 OK 99 99 100 100 2.5-4.6 334/332=72, 346=50, 344/1.8=49, 344/3.0=46...(11) H GLU 81 - HB3 SER 379 far 5 99 5 - 5.1-95.8 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 2 assignments used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.1-3.8 3.7=100 H SER 79 - HB3 SER 379 far 0 99 0 - 9.7-93.9 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 ?HB3 LEU 73 - HB3 LYS 80 far 17 97 18 - 3.0-11.6 ?HB3 LEU 73 - HB3 LYS 380 far 2 97 3 - 4.2-91.5 HG3 LYS 80 - HB3 LYS 380 far 0 100 0 - 5.6-00.7 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 9 assignments used, quality = 0.95: QD1 LEU 84 + HB3 LYS 80 OK 95 100 95 100 1.7-6.5 2860/1.8=84, 2853/3.3=67, 2861/3.0=63, 1046/1048=59...(12) QD2 LEU 89 - HB3 LYS 80 poor 20 100 20 - 1.8-13.5 QD1 LEU 87 - HB3 LYS 80 far 10 100 10 - 4.4-9.8 ?HB3 LEU 73 - HB3 LYS 80 poor 5 95 23 25 3.0-11.6 2861/3.0=14, 1636/2851=11, 322/2851=1 ?HB3 LEU 73 - HB3 LYS 380 far 2 95 3 - 4.2-91.5 QD1 LEU 65 - HB3 LYS 80 far 0 96 0 - 7.3-16.1 QD2 LEU 89 - HB3 LYS 380 far 0 100 0 - 7.5-56.9 QD1 LEU 84 - HB3 LYS 380 far 0 100 0 - 7.7-62.0 QD1 LEU 87 - HB3 LYS 380 far 0 100 0 - 8.6-59.1 Violated in 4 structures by 0.25 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 66 - HB3 LYS 80 far 7 90 8 - 2.0-15.5 HB2 LYS 80 - HB3 LYS 380 far 5 100 5 - 4.6-99.0 HB3 PRO 109 - HB3 LYS 80 far 0 98 0 - 5.8-20.6 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 3 out of 17 assignments used, quality = 0.94: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.1-3.6 3.3=100 QE MET 83 + HB3 LYS 80 OK 66 98 70 96 1.6-7.4 8123/3.0=55, 8127/3.0=49, 8126/4.8=31, 1649/1048=31...(11) QB LEU 84 + HB3 LYS 80 OK 29 98 35 85 1.6-9.3 2.3/2849=37, ~2860=31, ~2853=21, ~2861=20...(11) HG2 ARG 70 - HB3 LYS 80 far 12 83 15 - 3.5-14.2 ?HB3 LEU 73 - HB3 LYS 80 far 4 27 15 - 3.0-11.6 QE MET 83 - HB3 LYS 380 far 2 98 3 - 3.6-59.7 HG2 ARG 78 - HB3 LYS 380 far 0 100 0 - 5.2-91.3 HB2 ARG 108 - HB3 LYS 80 far 0 100 0 - 5.4-21.7 HG2 ARG 70 - HB3 LYS 380 far 0 83 0 - 6.0-94.0 QD LYS 80 - HB3 LYS 380 far 0 76 0 - 6.1-79.1 HG3 PRO 109 - HB3 LYS 80 far 0 90 0 - 6.8-21.8 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 7.5-11.2 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 8.0-13.4 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 8.4-71.8 HB2 LEU 62 - HB3 LYS 80 far 0 96 0 - 8.8-21.5 HB2 LEU 86 - HB3 LYS 380 far 0 100 0 - 8.9-94.2 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - QD LYS 80 far 7 97 8 - 2.9-10.8 HG3 LYS 80 - QD LYS 380 far 3 100 3 - 4.3-80.9 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.56 A): 1 out of 10 assignments used, quality = 0.88: QD1 LEU 84 + QD LYS 80 OK 88 100 90 97 3.3-6.2 2860/289=60, 2849/3.3=53, 2861/741=44, 1046/2896=43...(10) ?HB3 LEU 73 - QD LYS 80 far 17 95 18 - 2.9-10.8 QD1 LEU 87 - QD LYS 80 far 7 100 8 - 5.1-9.5 QD2 LEU 89 - QD LYS 80 lone 0 100 28 1 2.3-12.9 QD1 LEU 65 - QD LYS 80 far 0 96 0 - 6.5-16.4 QD1 LEU 84 - QD LYS 380 far 0 100 0 - 7.4-45.7 QD1 LEU 87 - QD LYS 380 far 0 100 0 - 8.4-43.2 QD2 LEU 45 - QD LYS 80 far 0 96 0 - 8.6-17.8 QD2 LEU 89 - QD LYS 380 far 0 100 0 - 9.2-41.3 Violated in 11 structures by 0.37 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 2 out of 16 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 QB LEU 84 + HG3 LYS 80 OK 22 96 33 70 1.6-9.8 ~2853=27, ~2860=24, ~2849=22, 284/3.7=12...(7) HG2 ARG 70 - HG3 LYS 80 far 17 100 18 - 2.2-16.1 HG LEU 89 - HG3 LYS 80 far 12 96 13 - 1.9-17.5 QD LYS 80 - HG3 LYS 380 far 2 100 3 - 4.3-80.9 HG2 ARG 78 - HG3 LYS 380 far 2 71 3 - 5.1-93.2 HB2 ARG 108 - HG3 LYS 80 far 0 83 0 - 6.3-20.0 HG3 PRO 109 - HG3 LYS 80 far 0 100 0 - 6.8-19.6 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 7.6-11.5 HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 8.3-95.4 HB2 LEU 86 - HG3 LYS 80 far 0 81 0 - 8.3-14.0 QB LEU 84 - HG3 LYS 380 far 0 96 0 - 8.9-73.6 HB2 LEU 45 - HG3 LYS 80 far 0 96 0 - 8.9-21.9 HB2 LEU 62 - HG3 LYS 80 far 0 98 0 - 9.0-22.2 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-4.1 3.6=100 HE3 LYS 80 - HG2 LYS 380 far 5 100 5 - 2.0-02.7 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 7 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.2-4.0 3.6=100 HD2 ARG 66 - HG2 LYS 80 far 17 97 18 - 4.3-20.5 HE2 LYS 80 - HG2 LYS 380 far 5 100 5 - 2.1-01.2 HD2 ARG 78 - HG2 LYS 380 far 5 92 5 - 5.3-91.5 HB2 PHE 92 - HG2 LYS 80 far 0 73 0 - 6.6-20.9 HB3 PHE 92 - HG2 LYS 80 far 0 65 0 - 7.7-21.4 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 8.3-12.6 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 7 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.7-4.3 4.8=100 HD2 ARG 66 - HB3 LYS 80 far 12 97 13 - 4.2-18.8 HD2 ARG 78 - HB3 LYS 380 far 7 92 8 - 5.7-90.6 HE2 LYS 80 - HB3 LYS 380 far 5 100 5 - 5.1-00.4 HB2 PHE 92 - HB3 LYS 80 far 2 73 3 - 6.6-19.7 HB3 PHE 92 - HB3 LYS 80 far 0 65 0 - 7.3-19.1 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 7.4-12.0 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 1.9-4.6 4.8=100 HE3 LYS 80 - HB3 LYS 380 far 5 100 5 - 4.8-01.9 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 4 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HB2 LYS 80 far 5 97 5 - 3.7-12.2 HG3 LYS 80 - HB2 LYS 380 far 3 100 3 - 4.2-00.9 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 9 assignments used, quality = 0.90: QD1 LEU 84 + HB2 LYS 80 OK 90 100 90 100 2.6-6.5 2849/1.8=71, 3007/2692=70, 2853/289=64, 2861/3.0=59...(13) QD2 LEU 89 - HB2 LYS 80 far 17 100 18 - 2.2-14.2 ?HB3 LEU 73 - HB2 LYS 80 far 17 95 18 - 3.7-12.2 QD1 LEU 87 - HB2 LYS 80 far 2 100 3 - 5.7-10.5 ?HB3 LEU 73 - HB2 LYS 380 far 2 95 3 - 5.7-91.3 QD1 LEU 84 - HB2 LYS 380 far 0 100 0 - 6.8-61.8 QD1 LEU 87 - HB2 LYS 380 far 0 100 0 - 8.0-58.9 QD2 LEU 89 - HB2 LYS 380 far 0 100 0 - 8.2-57.2 QD1 LEU 65 - HB2 LYS 80 far 0 96 0 - 8.5-17.1 Violated in 11 structures by 0.32 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 9 assignments used, quality = 0.97: QD1 LEU 84 + HA LYS 80 OK 97 100 98 100 1.7-5.4 2860/3.0=58, 1046/3.6=53, 2849/3.0=52, 1636/8127=49...(19) QD2 LEU 89 - HA LYS 80 far 17 100 18 - 3.0-12.8 ?HB3 LEU 73 - HA LYS 80 poor 17 95 30 59 3.7-9.4 1636/8127=23, 2962/2990=13, 2968/2991=11, 1080/2904=11...(9) QD1 LEU 87 - HA LYS 80 far 15 100 15 - 4.2-9.4 ?HB3 LEU 73 - HA LYS 380 far 2 95 3 - 5.7-90.9 QD1 LEU 87 - HA LYS 380 far 0 100 0 - 6.3-58.6 QD1 LEU 84 - HA LYS 380 far 0 100 0 - 7.5-61.1 QD1 LEU 65 - HA LYS 80 far 0 96 0 - 8.4-15.4 QD2 LEU 89 - HA LYS 380 far 0 100 0 - 8.5-55.1 Violated in 4 structures by 0.08 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 15 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 QD LYS 80 - HE3 LYS 380 far 5 100 5 - 3.7-81.6 HG2 ARG 70 - HE3 LYS 80 far 5 100 5 - 3.9-17.1 HG3 PRO 109 - HE3 LYS 80 far 2 100 3 - 4.7-21.2 QB LEU 84 - HE3 LYS 80 far 2 96 3 - 3.3-10.4 HG LEU 89 - HE3 LYS 80 far 2 96 3 - 4.0-19.6 HB2 ARG 108 - HE3 LYS 80 far 2 83 3 - 4.6-22.3 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 6.9-11.5 HG2 ARG 78 - HE3 LYS 380 far 0 71 0 - 7.2-94.1 HB2 LEU 86 - HE3 LYS 80 far 0 81 0 - 8.6-14.7 QB LEU 84 - HE3 LYS 380 far 0 96 0 - 9.5-74.2 HG2 ARG 70 - HE3 LYS 380 far 0 100 0 - 9.6-96.6 HB2 LEU 62 - HE3 LYS 80 far 0 98 0 - 9.9-23.2 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 6 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-4.1 3.6=100 HG2 LYS 80 - HE3 LYS 380 far 5 100 5 - 2.0-02.7 ?HB3 LEU 73 - HE3 LYS 80 far 1 45 3 - 4.6-12.6 QB ALA 43 - HE3 LYS 80 far 0 90 0 - 6.8-16.2 QB ALA 43 - HE3 LYS 380 far 0 90 0 - 8.8-56.3 Violated in 1 structures by 0.01 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-4.6 289/2.5=88, 2868/1.8=78, 1.8/2872=76, 4.8=71...(15) HB2 LYS 80 - HE3 LYS 380 far 5 100 5 - 3.9-01.7 HB3 PRO 109 - HE3 LYS 80 far 5 98 5 - 4.8-21.4 QB ARG 66 - HE3 LYS 80 far 2 90 3 - 5.6-17.2 Violated in 7 structures by 0.10 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.2-4.1 3.6=100 ?HB3 LEU 73 - HE3 LYS 80 far 5 97 5 - 4.6-12.6 HG3 LYS 80 - HE3 LYS 380 far 2 99 3 - 2.7-03.5 Violated in 1 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 7 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HE3 LYS 380 far 5 100 5 - 2.7-03.1 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 5.2-12.1 HD2 ARG 78 - HE3 LYS 380 far 0 92 0 - 6.2-93.4 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 6.5-21.2 HB2 PHE 92 - HE3 LYS 80 far 0 73 0 - 8.1-21.9 HB3 PHE 92 - HE3 LYS 80 far 0 65 0 - 9.1-21.6 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 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 5 100 5 - 2.7-03.1 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 4 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.6-4.6 289/2.5=87, 1.8/2871=77, 2864/1.8=76, 4.8=68...(17) HB2 LYS 80 - HE2 LYS 380 far 5 100 5 - 4.1-00.6 HB3 PRO 109 - HE2 LYS 80 far 5 98 5 - 4.3-20.2 QB ARG 66 - HE2 LYS 80 far 2 90 3 - 5.0-16.5 Violated in 8 structures by 0.06 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 2 out of 17 assignments used, quality = 0.99: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.1-2.5 2.5=100 QE MET 83 + HE2 LYS 80 OK 28 76 43 86 1.9-8.0 8126/1.8=48, 8123/3.6=33, 8127/285=19, 1649/2894=14...(11) QB LEU 84 - HE2 LYS 80 far 2 100 3 - 4.4-10.0 QD LYS 80 - HE2 LYS 380 far 2 98 3 - 4.1-80.6 HB2 ARG 108 - HE2 LYS 80 far 2 95 3 - 4.8-22.8 HG LEU 89 - HE2 LYS 80 far 2 85 3 - 4.6-19.3 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 5.0-16.5 QE MET 83 - HE2 LYS 380 far 0 76 0 - 5.1-60.7 HG3 PRO 109 - HE2 LYS 80 far 0 100 0 - 5.2-21.6 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 7.2-11.3 HB2 LEU 86 - HE2 LYS 80 far 0 93 0 - 7.8-14.6 HG2 ARG 78 - HE2 LYS 380 far 0 87 0 - 7.9-93.0 HG2 ARG 70 - HE2 LYS 380 far 0 99 0 - 9.0-95.1 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 9.2-73.2 HB2 LEU 62 - HE2 LYS 80 far 0 100 0 - 9.5-21.9 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.2-4.0 3.6=100 HG2 LYS 80 - HE2 LYS 380 far 2 100 3 - 2.1-01.2 ?HB3 LEU 73 - HE2 LYS 80 far 1 45 3 - 4.7-12.7 QB ALA 43 - HE2 LYS 80 far 0 90 0 - 7.8-16.2 QB ALA 43 - HE2 LYS 380 far 0 90 0 - 9.6-55.0 Violated in 7 structures by 0.02 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 11 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 2.7-4.3 1.8/2868=77, 2872/1.8=73, 4.8=68, ~289=58...(17) QG ARG 108 - HE2 LYS 80 far 17 98 18 - 3.3-20.2 HG3 ARG 70 - HE2 LYS 80 far 7 98 8 - 4.4-15.8 HB3 ARG 78 - HE2 LYS 80 far 5 98 5 - 5.7-10.1 HB3 ARG 78 - HE2 LYS 380 far 2 98 3 - 5.4-95.2 HB3 LYS 80 - HE2 LYS 380 far 2 81 3 - 5.1-00.4 ?HB3 LEU 73 - HE2 LYS 80 far 2 60 3 - 4.7-12.7 HB2 ARG 44 - HE2 LYS 80 far 0 89 0 - 8.3-19.5 HG3 ARG 70 - HE2 LYS 380 far 0 98 0 - 8.9-95.1 QB ALA 117 - HE2 LYS 80 far 0 100 0 - 9.4-20.9 Violated in 3 structures by 0.01 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 1 out of 12 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 1.9-4.6 1.8/2864=79, 2871/1.8=78, 4.8=74, ~289=61...(14) HG3 ARG 70 - HE3 LYS 80 far 15 100 15 - 3.3-16.4 QG ARG 108 - HE3 LYS 80 far 12 100 13 - 1.9-19.7 HB3 ARG 78 - HE3 LYS 380 far 5 100 5 - 4.8-96.7 ?HB3 LEU 73 - HE3 LYS 80 far 3 59 5 - 4.6-12.6 HB3 LYS 80 - HE3 LYS 380 far 2 63 3 - 4.8-01.9 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 6.5-10.3 QB ALA 63 - HE3 LYS 80 far 0 76 0 - 7.5-20.4 HB2 ARG 44 - HE3 LYS 80 far 0 73 0 - 8.1-20.3 HG3 ARG 70 - HE3 LYS 380 far 0 100 0 - 8.7-96.3 QB ALA 117 - HE3 LYS 80 far 0 100 0 - 10.0-21.5 Violated in 7 structures by 0.07 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 1 out of 8 assignments used, quality = 0.43: QB PRO 75 + HE3 LYS 80 OK 43 100 45 95 1.9-11.6 2696/2864=76, 2879/2.5=57, 2874/1.8=50 QB GLN 105 - HE3 LYS 80 far 12 99 13 - 5.6-23.7 QB PRO 75 - HE3 LYS 380 far 8 100 8 - 3.3-72.5 QB GLU 114 - HE3 LYS 80 far 5 71 8 - 5.2-19.3 HG2 PRO 109 - HE3 LYS 80 far 2 89 3 - 6.0-21.7 HG3 PRO 40 - HE3 LYS 80 far 2 78 3 - 3.1-20.5 HG3 PRO 40 - HE3 LYS 380 far 0 78 0 - 7.8-85.0 HB2 PRO 112 - HE3 LYS 80 far 0 98 0 - 8.8-17.1 Violated in 12 structures by 2.57 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 1 out of 13 assignments used, quality = 0.36: QB PRO 75 + HE2 LYS 80 OK 36 81 45 98 1.9-11.9 2879/2.5=91, 2696/2868=62, 2873/1.8=51 QB GLU 114 - HE2 LYS 80 far 7 100 8 - 5.5-18.0 QB GLU 85 - HE2 LYS 80 far 7 95 8 - 4.0-11.5 QB PRO 75 - HE2 LYS 380 far 6 81 8 - 4.6-71.5 QB GLN 105 - HE2 LYS 80 far 5 92 5 - 5.5-23.6 HG3 PRO 40 - HE2 LYS 80 far 2 100 3 - 4.8-20.2 HG2 PRO 109 - HE2 LYS 80 far 2 100 3 - 5.9-22.0 HB2 PRO 112 - HE2 LYS 80 far 0 96 0 - 7.2-17.2 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 8.1-19.6 QB GLU 85 - HE2 LYS 380 far 0 95 0 - 8.2-72.5 QG GLU 90 - HE2 LYS 80 far 0 57 0 - 8.9-18.5 HG3 PRO 40 - HE2 LYS 380 far 0 100 0 - 9.5-83.5 HB2 LEU 118 - HE2 LYS 80 far 0 97 0 - 9.6-24.1 Violated in 12 structures by 2.22 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.0-4.1 3.6=100 HG3 LYS 80 - HE2 LYS 380 far 2 99 3 - 3.7-02.3 ?HB3 LEU 73 - HE2 LYS 80 far 2 97 3 - 4.7-12.7 Violated in 1 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 2 out of 8 assignments used, quality = 0.92: HA SER 79 + HE3 LYS 80 OK 79 100 83 96 2.7-7.1 3.6/1037=55, 4.8/731=43, 2877/1.8=41, 6.5/2864=31...(9) HB2 SER 79 + HE3 LYS 80 OK 62 100 68 93 3.1-7.7 4.5/1037=45, 2877/1.8=39, 6.2/731=31, 7.3/2864=24...(8) HA PRO 109 - HE3 LYS 80 far 8 78 10 - 3.2-19.4 HB2 SER 79 - HE3 LYS 380 far 2 100 3 - 4.5-00.9 HA SER 79 - HE3 LYS 380 far 2 100 3 - 4.6-00.0 HA VAL 77 - HE3 LYS 80 far 2 92 3 - 5.2-13.0 HA VAL 77 - HE3 LYS 380 far 2 92 3 - 6.0-91.9 HA GLU 41 - HE3 LYS 80 far 2 68 3 - 5.5-22.1 Violated in 10 structures by 0.21 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 8 assignments used, quality = 0.94: HA SER 79 + HE2 LYS 80 OK 77 100 80 97 2.6-6.7 3.6/1039=55, 4.8/285=41, 2876/1.8=41, 6.5/2868=28...(10) HB2 SER 79 + HE2 LYS 80 OK 72 100 78 93 2.5-6.9 4.5/1039=45, 2876/1.8=32, 6.2/285=29, ~2876=24...(10) HA PRO 109 - HE2 LYS 80 far 9 92 10 - 2.1-19.4 HB2 SER 79 - HE2 LYS 380 far 2 100 3 - 2.9-99.4 HA SER 79 - HE2 LYS 380 far 2 100 3 - 3.1-98.9 HA GLU 41 - HE2 LYS 80 far 2 85 3 - 5.5-22.9 HA VAL 77 - HE2 LYS 80 far 2 78 3 - 5.9-12.8 HA VAL 77 - HE2 LYS 380 far 0 78 0 - 6.2-90.8 Violated in 3 structures by 0.07 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 14 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.1-3.6 3.3=100 HG3 ARG 70 - QD LYS 80 far 15 100 15 - 2.3-15.0 QG ARG 108 - QD LYS 80 far 10 100 10 - 1.9-17.7 ?HB3 LEU 73 - QD LYS 80 far 3 59 5 - 2.9-10.8 HB3 ARG 78 - QD LYS 380 far 2 100 3 - 4.0-74.5 QB ALA 63 - QD LYS 80 far 2 76 3 - 4.8-17.9 HB2 ARG 44 - QD LYS 80 far 0 73 0 - 5.2-17.1 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 5.8-10.1 HG3 ARG 70 - QD LYS 380 far 0 100 0 - 5.9-74.6 HB3 LYS 80 - QD LYS 380 far 0 63 0 - 6.1-79.1 QB ALA 117 - QD LYS 80 far 0 100 0 - 8.5-18.9 HB3 LEU 68 - QD LYS 80 far 0 97 0 - 9.1-17.8 HB2 LEU 96 - QD LYS 80 far 0 87 0 - 9.9-23.8 Violated in 7 structures by 0.02 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 15 assignments used, quality = 0.35: QB PRO 75 + QD LYS 80 OK 35 81 48 90 1.7-11.2 2696/289=57, 2874/2.5=43, ~2692=32, 2873/2.5=27 QB GLU 85 - QD LYS 80 far 17 95 18 - 4.3-9.5 QB GLN 105 - QD LYS 80 far 14 92 15 - 3.9-20.6 QB PRO 75 - QD LYS 380 far 4 81 5 - 2.6-53.7 HG3 PRO 40 - QD LYS 80 far 2 100 3 - 3.9-18.4 HG2 PRO 109 - QD LYS 80 far 2 100 3 - 5.2-19.0 QB GLU 67 - QD LYS 80 far 2 96 3 - 5.3-18.0 QB GLU 114 - QD LYS 80 far 0 100 0 - 5.6-17.2 HB2 PRO 112 - QD LYS 80 far 0 96 0 - 5.7-14.7 HG3 PRO 40 - QD LYS 380 far 0 100 0 - 7.4-64.1 QB GLN 59 - QD LYS 80 far 0 100 0 - 7.9-20.0 QB GLU 85 - QD LYS 380 far 0 95 0 - 8.3-54.6 HB2 LEU 118 - QD LYS 80 far 0 97 0 - 8.6-23.0 QG GLU 90 - QD LYS 80 far 0 57 0 - 8.8-15.4 HB3 PRO 38 - QD LYS 80 far 0 57 0 - 9.6-23.6 Violated in 16 structures by 2.45 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 6 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HD2 ARG 66 - QD LYS 80 far 10 100 10 - 3.6-18.5 HE2 LYS 80 - QD LYS 380 far 5 100 5 - 4.1-80.6 HD2 ARG 78 - QD LYS 380 far 2 78 3 - 4.9-72.2 HB2 PHE 92 - QD LYS 80 far 0 89 0 - 5.4-17.5 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 5.7-11.5 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HE3 LYS 80 - QD LYS 380 far 5 100 5 - 3.7-81.6 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 6 assignments used, quality = 0.00: HB VAL 88 + HG3 LYS 80 far 7 97 8 - 5.8-15.5 HG2 GLU 41 + HG3 LYS 80 far 2 100 3 - 6.0-23.3 QB GLN 107 + HG3 LYS 80 far 2 93 3 - 5.3-19.4 HG3 GLU 76 + HG3 LYS 80 far 0 60 0 - 6.6-13.3 HB2 LEU 87 + HG3 LYS 80 far 0 93 0 - 6.9-15.1 HG3 GLU 76 + HG3 LYS 380 far 0 60 0 - 7.1-93.1 Violated in 20 structures by 2.74 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 7 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 80 - HG3 LYS 380 far 0 100 0 - 5.1-01.5 QB ALA 43 - HG3 LYS 80 far 0 90 0 - 6.0-15.4 QB ALA 43 - HG3 LYS 380 far 0 90 0 - 7.2-55.2 HG LEU 45 - HG3 LYS 80 far 0 97 0 - 9.6-23.4 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 8 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 ARG 78 - HG3 LYS 380 far 2 85 3 - 4.3-94.0 ?HB3 LEU 73 - HG3 LYS 80 far 2 63 3 - 5.0-12.5 HB2 ARG 44 - HG3 LYS 80 far 0 100 0 - 5.3-19.0 HB3 LYS 80 - HG3 LYS 380 far 0 100 0 - 5.6-00.7 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 7.1-12.2 HB3 LEU 68 - HG3 LYS 80 far 0 89 0 - 9.5-20.5 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HG2 LYS 80 far 2 97 3 - 3.9-12.6 HG3 LYS 80 - HG2 LYS 380 far 0 100 0 - 5.1-01.5 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 7 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HB2 LYS 380 far 5 100 5 - 4.6-99.0 ?HB3 LEU 73 - HB2 LYS 80 far 3 63 5 - 3.7-12.2 HG3 ARG 78 - HB2 LYS 380 far 2 85 3 - 3.9-92.4 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 6.9-10.8 HB2 ARG 44 - HB2 LYS 80 far 0 100 0 - 8.2-20.0 Violated in 0 structures by 0.00 A. Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HB3 LYS 80 far 7 45 15 - 3.0-11.6 HG2 LYS 80 - HB3 LYS 380 far 2 100 3 - 4.5-00.1 ?HB3 LEU 73 - HB3 LYS 380 far 1 45 3 - 4.2-91.5 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 7.1-15.8 QB ALA 43 - HB3 LYS 380 far 0 90 0 - 8.3-54.1 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 2.3-4.1 4.7=95, 1048/1.8=94, 1047/3.0=67, 334/4.0=58...(17) H GLU 81 - HB2 LYS 380 far 5 99 5 - 2.4-97.2 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 2.4-4.3 4.7=100 H GLU 81 - HB3 LYS 380 far 5 99 5 - 3.1-96.2 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 7 assignments used, quality = 0.00: HH2 TRP 72 + HG3 LYS 80 far 0 78 0 - 6.0-14.9 H GLU 67 + HG3 LYS 80 far 0 96 0 - 6.9-20.7 HZ2 TRP 72 + HG3 LYS 80 far 0 97 0 - 7.4-14.8 QE PHE 47 + HG3 LYS 80 far 0 99 0 - 7.9-16.1 QE PHE 47 + HG3 LYS 380 far 0 99 0 - 9.8-73.9 H ARG 103 + HG3 LYS 80 far 0 85 0 - 9.9-27.0 HH2 TRP 72 + HG3 LYS 380 far 0 78 0 - 9.9-91.2 Violated in 20 structures by 4.41 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 3 assignments used, quality = 0.00: H LEU 89 + HG3 LYS 80 far 10 96 10 - 4.4-15.8 H LEU 68 + HG3 LYS 80 far 0 89 0 - 8.4-21.0 H ALA 116 + HG3 LYS 80 far 0 97 0 - 9.9-21.2 Violated in 20 structures by 4.68 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, 2.9/285=81, 4.0/2868=75...(17) H LYS 80 - HE2 LYS 380 far 5 96 5 - 2.4-00.1 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 1.8-5.4 2896/2.5=81, 1044=81, 1047/3.6=80, 1049/4.8=80...(13) H GLU 81 - HE2 LYS 380 far 2 100 3 - 3.9-97.8 H ARG 66 - HE2 LYS 80 far 0 60 0 - 8.6-20.3 Violated in 4 structures by 0.01 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 1.9-4.7 1037=99, 1039/1.8=96, 2.9/731=81, 4.0/2864=76...(15) H LYS 80 - HE3 LYS 380 far 5 100 5 - 3.3-01.6 Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 1.5-5.1 1049/3.3=89, 1047/2.5=81, 1048/3.3=80, 5.3=79...(16) H GLU 81 - QD LYS 380 far 2 99 3 - 5.0-77.1 Violated in 7 structures by 0.07 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 1.7-4.2 5.1=100 H LYS 80 - QD LYS 380 far 5 100 5 - 4.5-78.9 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-3.7 4.0=100 H LYS 80 - HB3 LYS 380 far 5 100 5 - 3.5-98.8 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-3.1 4.0=100 H LYS 80 - HB2 LYS 380 far 5 100 5 - 1.7-98.7 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 3.3-3.6 3.6=100 H GLU 81 - HA LYS 380 far 2 99 3 - 4.0-94.6 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 2 assignments used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.5-2.9 2.9=100 H LYS 80 - HA LYS 380 far 5 100 5 - 4.1-97.2 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 2 assignments used, quality = 0.97: H MET 83 + HA LYS 80 OK 97 97 100 100 2.7-4.7 1648/8127=64, 350/3.6=64, 353/2904=50, 338/2905=40...(15) H MET 83 - HA LYS 380 far 0 97 0 - 7.3-93.5 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 5 assignments used, quality = 0.97: H LEU 84 + HA LYS 80 OK 97 99 98 100 1.7-5.8 353/2903=68, 3025/2861=66, 2917/5.4=53, 337/3.6=48...(16) H ARG 78 - HA LYS 80 poor 14 65 40 55 5.7-8.2 1647/8127=22, 301/6.2=15, 1026/8.8=14, 337/3.6=9...(6) H ARG 78 - HA LYS 380 far 2 65 3 - 4.6-90.9 H LEU 84 - HA LYS 380 far 0 99 0 - 8.3-93.5 H GLY 106 - HA LYS 80 far 0 95 0 - 8.8-25.3 Violated in 5 structures by 0.05 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 2 out of 9 assignments used, quality = 0.99: H GLN 82 + HA LYS 80 OK 99 99 100 100 3.1-5.6 335/3.6=83, 338/2903=62, 1062/5.8=49, 1060/3.0=49...(19) H GLU 85 + HA LYS 80 OK 44 90 50 98 2.8-7.9 355/2904=47, 356/2903=46, 5.2/2861=43, 1646/8127=26...(12) H GLN 82 - HA LYS 380 far 2 99 3 - 6.0-92.1 H GLU 114 - HA LYS 80 far 0 65 0 - 7.5-17.4 HE21 GLN 71 - HA LYS 380 far 0 99 0 - 8.7-88.0 H GLU 85 - HA LYS 380 far 0 90 0 - 8.7-91.7 HE21 GLN 71 - HA LYS 80 far 0 99 0 - 9.1-16.9 H ALA 43 - HA LYS 80 far 0 100 0 - 9.3-17.8 H ALA 42 - HA LYS 80 far 0 85 0 - 9.4-18.7 Violated in 3 structures by 0.04 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.2-4.2 3.8=83, 2907/1.8=78, 3.0/2912=47, 3.0/298=35...(16) HA GLU 81 - HG2 GLU 85 poor 8 58 43 32 2.0-8.8 2916/1085=16, 2917/8.0=9, 294=6, 3.6/2911=5 HA2 GLY 110 - HG2 GLU 81 far 7 68 10 - 2.8-16.2 HA2 GLY 110 - HG2 GLU 85 far 3 37 8 - 3.1-12.5 HA GLU 81 - HG2 GLU 381 far 2 96 3 - 4.0-95.5 HA2 GLY 110 - HG2 GLU 385 far 0 37 0 - 7.4-85.6 HA GLU 81 - HG2 GLU 385 far 0 58 0 - 8.6-92.8 HD2 PRO 40 - HG2 GLU 85 far 0 65 0 - 9.7-21.3 Violated in 13 structures by 0.11 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.1-3.7 1375=96, 2906/1.8=61, 3.0/1051=42, 3.6/2914=36...(14) HA2 GLY 110 - HG3 GLU 81 far 7 68 10 - 2.5-15.3 HA GLU 81 - HG3 GLU 381 far 0 96 0 - 5.7-96.1 Violated in 11 structures by 0.08 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 16 assignments used, quality = 0.95: H GLN 82 + HG2 GLU 81 OK 91 100 93 98 1.9-5.2 1062/2.9=57, 2914/1.8=56, 3.6/2906=43, 335/2912=40...(12) H GLU 85 + HG2 GLU 85 OK 48 49 100 99 1.9-4.0 1085=85, 3037/1.8=43, 3.0/326=40, ~1389=33...(14) H GLN 82 - HG2 GLU 85 poor 16 65 50 50 3.2-7.9 3042/2.5=24, 3037/1.8=21, ~362=10, ~220=4 H GLU 114 - HG2 GLU 81 far 6 73 8 - 3.7-16.3 H GLU 85 - HG2 GLU 81 far 4 85 5 - 4.8-10.1 H GLN 82 - HG2 GLU 381 far 2 100 3 - 3.7-94.8 H GLU 114 - HG2 GLU 85 far 1 41 3 - 3.2-14.5 H GLU 114 - HG2 GLU 385 far 1 41 3 - 5.0-83.6 HE21 GLN 71 - HG2 GLU 381 far 0 97 0 - 7.0-91.0 H GLU 85 - HG2 GLU 381 far 0 85 0 - 7.7-92.9 H GLN 82 - HG2 GLU 385 far 0 65 0 - 7.8-91.7 H GLU 114 - HG2 GLU 381 far 0 73 0 - 8.7-87.1 H LEU 118 - HG2 GLU 81 far 0 83 0 - 9.0-21.9 H LEU 118 - HG2 GLU 85 far 0 47 0 - 9.2-18.9 H ALA 43 - HG2 GLU 85 far 0 64 0 - 9.8-20.5 H GLU 85 - HG2 GLU 385 far 0 49 0 - 9.9-91.5 Violated in 1 structures by 0.01 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.8-4.5 1051/1.8=88, 2921/2.9=68, 2920/2.9=68, 3.0/2906=65...(19) H GLU 81 - HG2 GLU 85 poor 13 65 20 - 4.2-9.7 H GLU 81 - HG2 GLU 381 far 2 100 3 - 1.9-95.3 H GLU 81 - HG2 GLU 385 far 0 65 0 - 7.7-94.1 Violated in 3 structures by 0.06 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 1.8-4.3 1051=83, 2912/1.8=81, 3.0/2907=78, 2921/2.9=73...(18) H GLU 81 - HG3 GLU 381 far 2 100 3 - 3.2-96.0 Violated in 1 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 1 out of 8 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 1.8-4.5 1062/2.9=74, 3.6/2907=65, 1058=65, 335/2913=53...(13) H GLU 85 - HG3 GLU 81 poor 19 85 23 - 3.8-9.6 H GLU 114 - HG3 GLU 81 far 6 73 8 - 2.9-15.2 H GLN 82 - HG3 GLU 381 far 2 100 3 - 5.1-95.0 H GLU 114 - HG3 GLU 381 far 0 73 0 - 6.9-86.9 HE21 GLN 71 - HG3 GLU 381 far 0 97 0 - 8.3-89.6 H GLU 85 - HG3 GLU 381 far 0 85 0 - 9.2-93.6 H LEU 118 - HG3 GLU 81 far 0 83 0 - 9.7-21.0 Violated in 4 structures by 0.03 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 2 100 3 - 4.3-95.2 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 5 assignments used, quality = 0.98: H GLN 82 + HA GLU 81 OK 95 95 100 100 2.8-3.6 3.6=100 H GLU 85 + HA GLU 81 OK 59 97 68 89 2.0-7.7 355/2917=53, 1086/5.2=39, 385/5.4=35, 356/2918=32...(6) H GLN 82 - HA GLU 381 far 2 95 3 - 4.7-94.3 HE21 GLN 71 - HA GLU 381 far 0 100 0 - 6.3-89.3 H GLU 85 - HA GLU 381 far 0 97 0 - 9.3-92.8 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.74: H LEU 84 + HA GLU 81 OK 74 100 85 87 3.2-6.5 353/2918=42, 337/3.0=38, 2904/5.4=24, 355/2916=21...(8) H ARG 78 - HA GLU 81 far 6 83 8 - 4.8-10.7 H ARG 78 - HA GLU 381 far 0 83 0 - 7.7-89.4 H GLY 106 - HA GLU 81 far 0 83 0 - 8.0-23.3 H LEU 84 - HA GLU 381 far 0 100 0 - 8.5-91.9 Violated in 10 structures by 0.55 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + HA GLU 81 OK 90 90 100 100 3.2-4.9 338/3.6=82, 353/2917=77, 336/3.0=75, 2903/5.4=46...(10) H MET 83 - HA GLU 381 far 2 90 3 - 5.8-92.4 Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 2 out of 23 assignments used, quality = 0.99: H GLN 82 + HB3 GLU 81 OK 99 100 100 99 2.1-3.9 1062=60, 2922/1.8=57, 2914/2.9=53, 335/2920=53...(13) H GLU 114 + HB3 GLU 113 OK 28 28 100 99 2.4-4.1 4.2=77, 3817/3.0=47, 3819/3.0=46, 3828/1.8=44...(12) H GLU 85 - HB3 GLU 81 far 13 85 15 - 4.6-8.8 H GLU 114 - HB3 GLU 81 far 6 73 8 - 2.9-17.8 H GLN 82 - HB3 GLU 381 far 2 100 3 - 2.8-93.5 H GLN 82 - HB2 ARG 74 far 2 85 3 - 3.4-13.9 H LEU 118 - HB3 GLU 413 far 1 33 3 - 2.5-85.6 H GLU 85 - HB3 GLU 413 far 0 34 0 - 5.5-85.7 H GLN 82 - HB3 GLU 413 far 0 47 0 - 5.7-87.3 H GLN 82 - HB3 GLU 113 far 0 47 0 - 5.9-17.1 H GLU 85 - HB2 ARG 74 far 0 67 0 - 7.3-14.3 HE21 GLN 71 - HB3 GLU 381 far 0 97 0 - 7.3-91.3 H GLU 85 - HB3 GLU 381 far 0 85 0 - 7.4-91.6 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.4-9.9 H GLU 85 - HB3 GLU 113 far 0 34 0 - 7.5-13.4 H GLU 114 - HB3 GLU 413 far 0 28 0 - 7.8-91.1 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 8.0-14.3 H GLU 114 - HB2 ARG 74 far 0 57 0 - 8.5-20.0 H LEU 118 - HB3 GLU 81 far 0 83 0 - 8.6-23.5 HE21 GLN 71 - HB3 GLU 113 far 0 43 0 - 8.9-21.2 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.1-15.9 H ALA 42 - HB2 ARG 74 far 0 61 0 - 9.2-18.8 H GLU 114 - HB3 GLU 381 far 0 73 0 - 9.3-87.2 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.1-3.7 4.0=88, 2921/1.8=75, 1051/2.9=61, 2912/2.9=52...(19) H GLU 81 - HB3 GLU 381 far 2 100 3 - 2.0-94.0 H GLU 81 - HB2 ARG 74 far 2 85 3 - 4.0-14.6 H GLU 81 - HB3 GLU 113 far 1 47 3 - 5.3-19.0 H GLU 81 - HB3 GLU 413 far 0 47 0 - 7.6-87.9 H GLU 81 - HB2 ARG 374 far 0 85 0 - 9.5-86.5 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 4 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.1-3.6 4.0=87, 2920/1.8=74, 1051/2.9=61, 2912/2.9=52...(19) H GLU 81 - HB2 GLU 113 far 5 66 8 - 4.5-18.1 H GLU 81 - HB2 GLU 381 far 2 100 3 - 3.3-93.4 H GLU 81 - HB2 GLU 413 far 0 66 0 - 6.8-87.3 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 2 out of 18 assignments used, quality = 0.99: H GLN 82 + HB2 GLU 81 OK 99 100 100 99 2.0-4.5 1062/1.8=77, 4.6=49, 2914/2.9=47, 335/2921=47...(13) H GLU 114 + HB2 GLU 113 OK 41 42 100 98 1.6-4.2 4.2=63, 1280/1.8=43, 3817/3.0=41, 3819/3.0=40...(13) H GLU 85 - HB2 GLU 81 far 13 85 15 - 3.7-8.2 H GLU 114 - HB2 GLU 81 far 6 73 8 - 4.4-16.8 H GLN 82 - HB2 GLU 113 far 3 66 5 - 4.8-16.3 H GLN 82 - HB2 GLU 381 far 2 100 3 - 3.5-92.9 H GLN 82 - HB2 GLU 413 far 2 66 3 - 4.8-86.7 H LEU 118 - HB2 GLU 413 far 1 49 3 - 3.8-85.0 HE21 GLN 71 - HB2 GLU 381 far 0 97 0 - 5.7-91.9 H GLU 85 - HB2 GLU 413 far 0 50 0 - 6.0-85.1 H GLU 85 - HB2 GLU 113 far 0 50 0 - 6.1-12.0 H GLU 85 - HB2 GLU 381 far 0 85 0 - 7.0-91.0 H GLU 114 - HB2 GLU 413 far 0 42 0 - 7.5-90.5 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.8-9.9 H GLU 114 - HB2 GLU 381 far 0 73 0 - 7.8-88.1 HE21 GLN 71 - HB2 GLU 113 far 0 62 0 - 8.5-20.5 H LEU 118 - HB2 GLU 81 far 0 83 0 - 9.6-22.7 HE21 GLN 71 - HB2 GLU 81 far 0 97 0 - 9.9-20.9 Violated in 1 structures by 0.01 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HA SER 111 + QB GLN 82 far 11 90 13 - 4.3-13.5 HA SER 111 + QB GLN 382 far 2 90 3 - 6.2-64.4 Violated in 20 structures by 4.66 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.58: HA TRP 72 + HA GLN 71 OK 58 58 100 100 4.3-4.7 5.4=100 HA TRP 72 - HA LEU 89 far 0 81 0 - 9.8-20.5 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 5 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 1.7-3.8 272=83, 2624/1.8=71, 275/2.5=64, 2.9/1348=43...(12) H ARG 74 - QG GLN 82 far 2 76 3 - 4.2-12.2 H ARG 74 - HG3 GLN 71 far 0 75 0 - 5.9-11.8 H GLN 71 - QG GLN 382 far 0 85 0 - 9.1-69.0 H GLN 71 - QG GLN 82 far 0 85 0 - 9.4-14.9 Violated in 3 structures by 0.01 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 3 out of 15 assignments used, quality = 1.00: H GLU 85 + HA GLN 82 OK 94 99 95 100 2.9-5.3 385=94, 1086/2.5=69, 356/3.6=36, 360/381=36...(14) H GLN 82 + HA GLN 82 OK 92 92 100 100 2.7-2.9 3.0=100 HE21 GLN 71 + HA GLN 71 OK 20 59 53 65 4.0-6.1 3.5/1355=35, 5.5=31, 3.5/305=22 H GLU 85 - HA LEU 89 far 6 79 8 - 4.8-9.4 H ALA 43 - HA GLN 71 far 0 58 0 - 6.6-13.2 H GLN 82 - HA GLN 371 far 0 49 0 - 6.8-86.3 H GLU 85 - HA GLN 371 far 0 56 0 - 7.1-84.5 H ALA 42 - HA GLN 71 far 0 54 0 - 7.6-13.4 H GLN 82 - HA GLN 382 far 0 92 0 - 7.8-92.0 H GLN 82 - HA LEU 389 far 0 71 0 - 8.3-89.5 H GLU 85 - HA GLN 382 far 0 99 0 - 8.5-90.2 H GLN 82 - HA LEU 89 far 0 71 0 - 8.6-14.9 HE21 GLN 71 - HA LEU 89 far 0 83 0 - 8.6-22.5 H GLN 82 - HA GLN 71 far 0 49 0 - 8.7-15.8 H GLU 85 - HA GLN 71 far 0 56 0 - 9.5-15.2 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 12 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.1-4.0 3.5=100 H GLN 82 + QG GLN 82 OK 73 76 100 96 1.6-3.4 1056=61, 3.0/305=42, 322/2934=36, 338/4.3=31...(15) H GLU 85 - QG GLN 82 far 18 100 18 - 2.6-6.7 H GLU 85 - QG GLN 382 far 3 100 3 - 4.5-69.0 H ALA 43 - HG3 GLN 71 far 0 93 0 - 5.5-11.4 H GLN 82 - QG GLN 382 far 0 76 0 - 5.8-70.3 H GLN 82 - HG3 GLN 371 far 0 75 0 - 7.1-89.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.2-13.3 H GLU 85 - HG3 GLN 371 far 0 100 0 - 8.6-87.5 H GLU 85 - HG3 GLN 71 far 0 100 0 - 9.5-16.6 HE21 GLN 71 - QG GLN 382 far 0 98 0 - 9.7-72.2 H GLN 82 - HG3 GLN 71 far 0 75 0 - 9.7-16.9 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 4 assignments used, quality = 0.00: H SER 111 + QG GLN 82 far 5 68 8 - 4.8-13.8 H GLN 107 + QG GLN 82 far 0 87 0 - 6.7-19.9 H SER 111 + QG GLN 382 far 0 68 0 - 7.1-65.9 HE21 GLN 107 + QG GLN 82 far 0 99 0 - 7.6-21.7 Violated in 20 structures by 5.62 A. Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 0 out of 4 assignments used, quality = 0.00: H SER 79 + HA GLN 82 far 15 100 15 - 4.2-7.5 H SER 79 + HA LEU 389 far 0 82 0 - 9.5-86.1 H SER 79 + HA GLN 382 far 0 100 0 - 9.9-89.0 H SER 79 + HA LEU 89 far 0 82 0 - 9.9-17.0 Violated in 20 structures by 2.95 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.69: H SER 79 + QG GLN 82 OK 69 100 75 92 3.4-6.5 1031=63, 340/1056=50, 320/4.3=45, 326/1354=8...(6) H SER 79 - QG GLN 382 far 0 100 0 - 9.0-69.2 Violated in 12 structures by 0.97 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.82: H PHE 92 + HA LEU 89 OK 82 82 100 100 2.5-4.7 4.0/1386=69, 406/3.6=61, 1164/5.4=45, 2769/5.8=42...(15) H PHE 92 - HA GLN 71 far 0 59 0 - 8.5-20.5 Violated in 1 structures by 0.06 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 2 assignments used, quality = 0.90: QD2 LEU 73 + QE MET 83 OK 90 100 90 100 1.5-5.8 2.1/1635=72, 2.1/8122=58, 3067/1636=47, 2973/1640=46...(31) QD2 LEU 73 - QE MET 383 far 5 100 5 - 3.2-32.0 Violated in 6 structures by 0.41 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + QB LEU 84 OK 90 95 95 100 2.2-6.8 3067/2.3=78, ~2997=57, 2.1/2939=47, ~2993=43...(39) QD2 LEU 73 - QB LEU 384 far 5 95 5 - 1.8-37.0 Violated in 11 structures by 0.41 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 1 out of 8 assignments used, quality = 0.94: QD1 LEU 73 + QB LEU 84 OK 94 99 95 100 1.4-6.1 2997/2.3=97, 2.1/2938=80, 2993/2.5=77, ~3067=56...(38) QD2 LEU 62 - QB LEU 84 poor 18 96 40 47 3.9-11.7 2262/2998=30, 3141/3138=10, 1124/3015=10, 3177/363=4 ?HB3 LEU 73 - QB LEU 84 poor 16 39 58 74 1.9-10.1 1777/2938=19, 2940/2.5=17, 1081/3.1=16, 2969/3000=12...(14) QD1 LEU 73 - QB LEU 384 far 5 99 5 - 2.6-38.0 HB3 ARG 44 - QB LEU 84 far 2 81 3 - 5.7-12.3 ?HB3 LEU 73 - QB LEU 384 far 2 39 5 - 4.6-65.0 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 6.4-37.8 HB3 ARG 44 - QB LEU 384 far 0 81 0 - 7.4-60.3 Violated in 3 structures by 0.22 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + HA LEU 84 OK 97 99 98 100 1.3-5.6 2997/4.0=75, 3115/3123=68, 2993/3.7=64, 3110/3124=55...(34) ?HB3 LEU 73 + HA LEU 84 OK 23 39 85 70 2.8-9.9 1081/3.0=16, 1777/2941=16, 2939/2.5=12, 2972/5.3=11...(11) HB3 ARG 44 - HA LEU 84 far 8 81 10 - 5.7-12.9 QD1 LEU 73 - HA LEU 384 far 5 99 5 - 3.2-57.0 ?HB3 LEU 73 - HA LEU 384 far 2 39 5 - 4.2-87.7 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 6.2-11.7 QD2 LEU 62 - HA LEU 384 far 0 96 0 - 7.6-53.1 HB3 ARG 44 - HA LEU 384 far 0 81 0 - 9.8-82.5 Violated in 1 structures by 0.17 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HA LEU 84 OK 97 99 98 100 1.5-6.4 2938/2.5=92, 3133/3123=88, 3067/4.0=84, 3134/3124=84...(35) QD2 LEU 73 - HA LEU 384 far 5 99 5 - 1.8-55.9 Violated in 1 structures by 0.16 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 MET 83 - HG2 MET 383 far 2 100 3 - 3.8-92.2 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 5.0-9.8 HG3 GLU 113 - HG2 MET 83 far 0 100 0 - 5.0-15.3 HG3 GLU 113 - HG2 MET 383 far 0 100 0 - 6.2-84.2 HG3 GLU 81 - HG2 MET 383 far 0 100 0 - 7.6-90.2 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 10 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 83 - HG2 MET 383 far 3 100 3 - 4.3-91.4 QB GLU 85 - HG2 MET 83 far 0 65 0 - 4.6-7.7 QB GLN 71 - HG2 MET 83 far 0 98 0 - 6.4-11.9 QB GLU 67 - HG2 MET 83 far 0 63 0 - 7.7-14.5 QG GLU 90 - HG2 MET 83 far 0 97 0 - 8.5-13.5 QB GLU 85 - HG2 MET 383 far 0 65 0 - 9.0-66.2 HB2 LEU 68 - HG2 MET 83 far 0 95 0 - 9.4-15.3 QG GLU 90 - HG2 MET 383 far 0 97 0 - 9.5-68.7 QB GLN 71 - HG2 MET 383 far 0 98 0 - 9.8-70.1 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 7 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 MET 83 - HG2 MET 383 far 5 100 5 - 4.4-91.5 HB3 LEU 87 - HG2 MET 83 far 2 63 3 - 4.7-11.2 HB3 LEU 87 - HG2 MET 383 far 0 63 0 - 6.9-91.5 QB GLN 91 - HG2 MET 83 far 0 76 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 1 out of 8 assignments used, quality = 0.48: HB3 ARG 78 + HG2 MET 83 OK 48 85 58 99 2.0-11.0 1077/1068=59, 1645/3.3=55, 1.8/2780=51, 2953/1.8=50...(11) ?HB3 LEU 73 - HG2 MET 83 poor 13 56 68 35 1.6-5.8 2953/1.8=24, 1645/3.3=13 HG3 ARG 70 - HG2 MET 83 far 11 85 13 - 1.9-11.1 QG ARG 108 - HG2 MET 83 far 6 85 8 - 3.0-19.7 HB3 ARG 78 - HG2 MET 383 far 0 85 0 - 6.2-88.4 HG3 ARG 70 - HG2 MET 383 far 0 85 0 - 7.2-88.0 QB ALA 63 - HG2 MET 83 far 0 100 0 - 10.0-16.6 Violated in 14 structures by 2.95 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 3 out of 19 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.1-3.4 3.3=100 QB LEU 84 + HG2 MET 83 OK 26 93 28 100 3.0-7.0 3000/2.9=47, 2.3/3002=34, 3014/1068=31, 3.1/2983=25...(31) HG2 ARG 78 + HG2 MET 83 OK 23 100 25 91 3.1-10.4 2.9/2946=38, 2816/2780=33, 2829/1022=30, ~2953=22...(12) ?HB3 LEU 73 - HG2 MET 83 poor 14 26 53 - 1.6-5.8 QD LYS 80 - HG2 MET 83 poor 13 63 20 - 2.5-9.6 HG2 ARG 70 - HG2 MET 83 far 9 71 13 - 2.7-12.8 HB2 LEU 86 - HG2 MET 83 far 7 100 8 - 4.4-8.7 HB3 ARG 74 - HG2 MET 83 far 6 63 10 - 3.9-11.5 QE MET 83 - HG2 MET 383 far 5 100 5 - 3.0-58.2 HB2 ARG 108 - HG2 MET 83 far 0 99 0 - 5.3-22.5 HG2 ARG 70 - HG2 MET 383 far 0 71 0 - 6.4-89.8 HB2 LEU 86 - HG2 MET 383 far 0 100 0 - 7.1-91.7 QD LYS 80 - HG2 MET 383 far 0 63 0 - 8.0-74.3 QB LEU 84 - HG2 MET 383 far 0 93 0 - 8.1-66.9 HG2 ARG 78 - HG2 MET 383 far 0 100 0 - 8.4-85.9 HG3 PRO 109 - HG2 MET 83 far 0 81 0 - 8.7-20.2 HB3 ARG 74 - HG2 MET 383 far 0 63 0 - 8.9-88.6 HB3 GLU 41 - HG2 MET 83 far 0 68 0 - 9.0-20.2 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.88 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 83 OK 100 100 100 100 1.6-5.7 8316/3.8=82, 3004/2.9=75, 1636/3.3=67, 3025/4.9=62...(19) ?HB3 LEU 73 + HG2 MET 83 OK 74 95 88 89 1.6-5.8 1636/3.3=30, 2962/2.9=30, 2954/1.8=29, 2968/2.9=26...(11) QD1 LEU 87 + HG2 MET 83 OK 74 100 75 99 3.6-7.8 3133/2949=53, 3097/4.9=48, 3123/6.3=41, 2954/1.8=27...(15) QD1 LEU 87 - HG2 MET 383 far 5 100 5 - 5.0-58.7 QD1 LEU 84 - HG2 MET 383 far 2 100 3 - 5.4-57.9 QD2 LEU 89 - HG2 MET 83 far 2 100 3 - 6.0-13.2 ?HB3 LEU 73 - HG2 MET 383 far 2 95 3 - 5.9-89.7 QD2 LEU 89 - HG2 MET 383 far 0 100 0 - 8.2-51.8 QD1 LEU 65 - HG2 MET 83 far 0 97 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HG2 MET 83 OK 97 100 98 100 2.1-5.3 2956/1.8=91, 2937/3.3=87, 2973/3.8=77, 2964/2.9=76...(33) QD2 LEU 73 - HG2 MET 383 far 5 100 5 - 5.6-57.5 Violated in 2 structures by 0.13 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HG3 MET 83 far 10 100 10 - 4.1-11.5 HD3 ARG 44 - HG3 MET 83 far 5 96 5 - 4.5-13.0 HG2 MET 83 - HG3 MET 383 far 2 100 3 - 4.3-91.4 HB2 CYS 69 - HG3 MET 383 far 0 100 0 - 6.3-91.6 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 2 out of 15 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.4 3.3=100 QB LEU 84 + HG3 MET 83 OK 26 81 33 100 3.5-6.7 3000/2.9=40, 3.1/2980=30, ~3004=25, 3014/2981=24...(34) HG LEU 86 - HG3 MET 83 poor 15 60 25 - 2.6-7.7 HG2 ARG 78 - HG3 MET 83 far 15 99 15 - 3.9-12.1 HB3 ARG 74 - HG3 MET 83 far 14 81 18 - 3.3-11.0 HB2 LEU 86 - HG3 MET 83 far 10 96 10 - 4.7-8.0 QE MET 83 - HG3 MET 383 far 5 100 5 - 4.5-59.4 HB2 ARG 108 - HG3 MET 83 far 0 95 0 - 6.5-22.5 HG LEU 86 - HG3 MET 383 far 0 60 0 - 7.4-91.6 HB2 LEU 86 - HG3 MET 383 far 0 96 0 - 7.6-91.3 HG3 PRO 109 - HG3 MET 83 far 0 63 0 - 8.0-20.5 HB3 ARG 74 - HG3 MET 383 far 0 81 0 - 8.5-88.1 QB LEU 84 - HG3 MET 383 far 0 81 0 - 8.5-66.4 HG2 ARG 78 - HG3 MET 383 far 0 99 0 - 8.6-85.8 HB3 GLU 41 - HG3 MET 83 far 0 85 0 - 9.1-18.6 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 7 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 MET 83 - HG3 MET 383 far 5 100 5 - 3.5-90.9 HB3 LEU 87 - HG3 MET 83 far 2 63 3 - 4.1-10.2 HB3 LEU 87 - HG3 MET 383 far 0 63 0 - 7.9-91.1 QB GLN 91 - HG3 MET 83 far 0 76 0 - 9.5-13.5 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 7 assignments used, quality = 0.48: HB3 ARG 78 + HG3 MET 83 OK 48 85 58 99 1.9-12.0 2946/1.8=67, 1645/3.3=60, 1077/2981=52, ~2780=48...(11) ?HB3 LEU 73 - HG3 MET 83 poor 17 56 93 33 1.7-7.3 2946/1.8=21, 1645/3.3=14 HG3 ARG 70 - HG3 MET 83 far 15 85 18 - 3.5-12.1 QG ARG 108 - HG3 MET 83 far 4 85 5 - 4.3-19.9 ?HB3 LEU 73 - HG3 MET 383 far 1 56 3 - 4.3-91.2 HB3 ARG 78 - HG3 MET 383 far 0 85 0 - 6.9-87.9 HG3 ARG 70 - HG3 MET 383 far 0 85 0 - 7.0-87.5 Violated in 15 structures by 3.07 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + HG3 MET 83 OK 100 100 100 100 1.6-5.1 8316/3.8=79, 3004/2.9=74, 1636/3.3=66, 3067/2956=61...(21) QD1 LEU 87 + HG3 MET 83 OK 89 100 90 99 2.8-6.7 3133/2956=57, 3097/4.9=46, 3123/6.3=39, 3115/2955=35...(16) ?HB3 LEU 73 + HG3 MET 83 OK 80 95 93 91 1.7-7.3 1636/3.3=30, 2962/2.9=29, 2948/1.8=28, 1932/2956=26...(12) QD2 LEU 89 - HG3 MET 83 far 7 100 8 - 5.3-12.5 QD1 LEU 87 - HG3 MET 383 far 2 100 3 - 5.0-58.9 ?HB3 LEU 73 - HG3 MET 383 far 2 95 3 - 4.3-91.2 QD1 LEU 84 - HG3 MET 383 far 0 100 0 - 6.7-57.5 QD1 LEU 65 - HG3 MET 83 far 0 97 0 - 8.1-13.5 QD2 LEU 89 - HG3 MET 383 far 0 100 0 - 9.4-51.4 QD2 LEU 45 - HG3 MET 83 far 0 95 0 - 9.6-15.4 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 6 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.6-4.3 2.1/2956=89, 1635/3.3=82, 1924/3.8=71, 3.1/1898=71...(36) ?HB3 LEU 73 + HG3 MET 83 OK 31 39 95 83 1.7-7.3 1777/2956=21, 2963/2.9=20, 2969/2.9=20, 2972/3.8=16...(12) QD1 LEU 73 - HG3 MET 383 far 5 100 5 - 1.7-59.6 HB3 ARG 44 - HG3 MET 83 far 5 93 5 - 5.4-14.5 ?HB3 LEU 73 - HG3 MET 383 far 2 39 5 - 4.3-91.2 QD2 LEU 62 - HG3 MET 83 far 0 100 0 - 7.6-13.7 Violated in 1 structures by 0.03 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HG3 MET 83 OK 97 100 98 100 1.5-5.1 2937/3.3=76, 3068/3056=74, 2949/1.8=66, 2973/3.8=66...(33) QD2 LEU 73 - HG3 MET 383 far 5 100 5 - 4.1-58.7 Violated in 1 structures by 0.13 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: HB2 MET 83 + HB3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 83 - HB3 MET 383 far 5 100 5 - 1.8-93.3 HG3 GLU 113 - HB3 MET 383 far 3 100 3 - 4.8-85.3 HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 4.9-9.7 HG3 GLU 113 - HB3 MET 83 far 0 100 0 - 6.0-15.1 HG3 GLU 81 - HB3 MET 383 far 0 100 0 - 8.5-91.4 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 9 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 MET 83 - HB3 MET 383 far 5 100 5 - 3.5-90.9 QB GLU 85 - HB3 MET 83 far 2 65 3 - 5.1-7.3 QB GLN 71 - HB3 MET 83 far 0 98 0 - 8.1-11.6 QB GLU 85 - HB3 MET 383 far 0 65 0 - 8.3-67.3 QG GLU 90 - HB3 MET 383 far 0 97 0 - 8.3-69.9 QG GLU 90 - HB3 MET 83 far 0 97 0 - 9.0-13.4 QB GLU 67 - HB3 MET 83 far 0 63 0 - 9.3-15.4 QB GLN 71 - HB3 MET 383 far 0 98 0 - 9.9-68.1 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 5 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 CYS 69 - HB3 MET 83 far 7 100 8 - 4.9-10.0 HG2 MET 83 - HB3 MET 383 far 5 100 5 - 4.4-91.5 HD3 ARG 44 - HB3 MET 83 far 2 96 3 - 5.8-14.9 HB2 CYS 69 - HB3 MET 383 far 0 100 0 - 8.2-91.2 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 5 assignments used, quality = 0.95: ?HB3 LEU 73 + HB3 MET 83 OK 87 100 88 100 2.0-7.2 1898/2.9=91, 1894/2964=85, 1895/2963=69, 1075/3.8=66...(9) QD2 LEU 87 + HB3 MET 83 OK 60 93 65 98 2.4-7.5 3134/2964=69, 3110/2963=46, 3124/6.1=46, 3114/6.2=28...(12) QD2 LEU 87 - HB3 MET 383 far 5 93 5 - 2.7-59.3 ?HB3 LEU 73 - HB3 MET 383 far 2 100 3 - 6.6-89.3 QD2 LEU 68 - HB3 MET 83 far 0 87 0 - 8.3-13.6 Violated in 1 structures by 0.05 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 2 out of 6 assignments used, quality = 0.93: ?HB3 LEU 73 + HG2 MET 83 OK 87 100 88 100 1.6-5.8 1898/1.8=90, 1894/2949=69, 1075/1068=60, 2960/2.9=48...(8) QD2 LEU 87 + HG2 MET 83 OK 46 93 53 94 3.7-7.8 3134/2949=50, 3124/6.3=33, 2960/2.9=23, 2.1/2948=22...(14) QD2 LEU 87 - HG2 MET 383 far 5 93 5 - 4.1-59.7 ?HB3 LEU 73 - HG2 MET 383 far 2 100 3 - 5.9-89.7 QD2 LEU 68 - HG2 MET 83 far 0 87 0 - 7.5-14.9 HG LEU 65 - HG2 MET 83 far 0 98 0 - 9.2-16.6 Violated in 13 structures by 0.42 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 2.4-4.5 8316/3.0=83, 3004/1.8=79, 3025/4.3=59, ~3000=52...(21) ?HB3 LEU 73 + HB3 MET 83 OK 70 95 83 89 2.0-7.2 1636/4.2=27, 2968/1.8=26, 1932/2964=24, 2954/2.9=24...(13) QD1 LEU 87 + HB3 MET 83 OK 54 100 55 98 2.0-7.6 3133/2964=48, 3097/4.3=44, 3115/2963=37, 3123/6.1=33...(15) QD1 LEU 87 - HB3 MET 383 far 5 100 5 - 3.1-57.3 QD1 LEU 84 - HB3 MET 383 far 2 100 3 - 4.9-58.9 QD2 LEU 89 - HB3 MET 83 far 0 100 0 - 6.8-12.0 QD2 LEU 89 - HB3 MET 383 far 0 100 0 - 8.6-52.8 QD1 LEU 65 - HB3 MET 83 far 0 97 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.4-5.0 2.1/2964=75, 1924/3.0=66, 1635/4.2=61, 2969/1.8=55...(33) ?HB3 LEU 73 + HB3 MET 83 OK 26 39 88 78 2.0-7.2 2969/1.8=20, 1777/2964=19, 2955/2.9=19, 2972/3.0=16...(11) QD1 LEU 73 - HB3 MET 383 far 5 99 5 - 3.5-58.2 HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 6.5-13.8 QD2 LEU 62 - HB3 MET 83 far 0 96 0 - 8.7-12.5 QD2 LEU 62 - HB3 MET 383 far 0 96 0 - 8.8-53.4 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 2 assignments used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.7-5.4 1784/3.0=77, 2970/1.8=70, 2956/2.9=64, 2937/4.2=63...(28) QD2 LEU 73 - HB3 MET 383 far 5 99 5 - 4.7-57.2 Violated in 3 structures by 0.06 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 7 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 83 - HB2 MET 383 far 5 100 5 - 1.8-93.3 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 5.1-10.2 HB3 LEU 87 - HB2 MET 383 far 0 63 0 - 6.2-90.1 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.3-12.9 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 10 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 MET 83 - HB2 MET 383 far 3 100 3 - 4.5-91.7 QB GLU 85 - HB2 MET 83 far 0 65 0 - 5.4-7.0 QB GLN 71 - HB2 MET 83 far 0 98 0 - 7.0-11.5 QB GLU 85 - HB2 MET 383 far 0 65 0 - 7.3-67.9 QG GLU 90 - HB2 MET 83 far 0 97 0 - 7.5-12.8 QB GLN 71 - HB2 MET 383 far 0 98 0 - 8.3-67.9 QB GLU 67 - HB2 MET 83 far 0 63 0 - 8.4-14.6 QG GLU 90 - HB2 MET 383 far 0 97 0 - 8.9-70.5 HB2 LEU 68 - HB2 MET 83 far 0 95 0 - 8.9-15.1 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 1.6-3.9 8316/3.0=86, 3025/1078=72, 3004=71, 2.3/3000=60...(20) QD1 LEU 87 + HB2 MET 83 OK 79 100 80 99 2.1-6.7 3133/2970=47, 3097/4.3=47, 3123/6.1=36, 3115/2969=35...(16) ?HB3 LEU 73 + HB2 MET 83 OK 71 95 83 90 1.6-7.0 2962/1.8=30, 1636/8124=29, 2954/2.9=25, 2948/2.9=24...(12) QD1 LEU 87 - HB2 MET 383 far 5 100 5 - 3.0-58.0 ?HB3 LEU 73 - HB2 MET 383 far 5 95 5 - 5.3-90.1 QD1 LEU 84 - HB2 MET 383 far 2 100 3 - 5.9-59.4 QD2 LEU 89 - HB2 MET 83 far 2 100 3 - 5.6-11.5 QD2 LEU 89 - HB2 MET 383 far 0 100 0 - 7.5-53.4 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 7.9-12.2 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 7 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 1.5-4.0 2.1/2970=78, 1635/8124=75, 1924/3.0=75, 2963/1.8=70...(34) ?HB3 LEU 73 + HB2 MET 83 OK 27 39 88 81 1.6-7.0 2963/1.8=21, 2955/2.9=20, 1777/2970=19, 1081/1078=17...(10) QD1 LEU 73 - HB2 MET 383 far 5 99 5 - 2.4-58.9 ?HB3 LEU 73 - HB2 MET 383 far 2 39 5 - 5.3-90.1 HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 6.8-14.2 QD2 LEU 62 - HB2 MET 83 far 0 96 0 - 8.0-11.5 QD2 LEU 62 - HB2 MET 383 far 0 96 0 - 8.4-54.1 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 1.3-5.2 2964/1.8=85, 2973/3.0=84, 2937/8124=79, 2956/2.9=73...(29) QD2 LEU 73 - HB2 MET 383 far 5 100 5 - 3.4-57.8 Violated in 2 structures by 0.02 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 2 out of 7 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.1-3.9 3.8=83, 3.3/1640=51, 2981/3.0=43, 3056/3062=35...(15) QB GLU 85 + HA MET 83 OK 23 65 43 83 3.5-6.1 4.0/382=37, 6.3/8316=19, ~1083=18, 6.2/3062=17...(11) HG3 MET 83 - HA MET 383 far 3 100 3 - 4.9-90.0 QG GLU 90 - HA MET 383 far 0 97 0 - 6.9-69.1 QG GLU 90 - HA MET 83 far 0 97 0 - 7.1-12.2 QB GLU 85 - HA MET 383 far 0 65 0 - 8.8-66.5 QB GLN 71 - HA MET 83 far 0 98 0 - 9.1-12.7 Violated in 4 structures by 0.03 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + HA MET 83 OK 99 99 100 100 1.8-4.6 1924=99, 2997/8316=92, 2.1/2973=88, 3.1/2974=78...(29) ?HB3 LEU 73 + HA MET 83 OK 22 39 73 78 2.6-7.2 1777/2973=20, 2963/3.0=18, 2969/3.0=18, 2955/3.8=17...(9) QD1 LEU 73 - HA MET 383 far 5 99 5 - 4.2-57.4 QD2 LEU 62 - HA MET 83 far 0 96 0 - 6.7-12.4 HB3 ARG 44 - HA MET 83 far 0 81 0 - 6.8-14.0 QD2 LEU 62 - HA MET 383 far 0 96 0 - 7.2-52.7 Violated in 6 structures by 0.07 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + HA MET 83 OK 92 100 93 100 1.8-5.4 1784=93, 3067/8316=66, 3.1/2974=62, 3068/3062=58...(27) QD2 LEU 73 - HA MET 383 far 2 100 3 - 5.4-56.4 Violated in 5 structures by 0.21 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HA MET 83 poor 10 93 38 29 2.6-7.2 1080/3.6=6, 1074/3.0=6, 1636/1640=5, 318/5.3=4...(9) Violated in 19 structures by 1.94 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 12 assignments used, quality = 0.91: QD2 LEU 86 + HA MET 83 OK 91 98 98 95 1.6-4.4 2.1/3062=73, 3077/382=52, 3049/8316=19, 2.1/2976=19...(8) QG1 VAL 77 - HA MET 83 far 17 100 18 - 2.7-11.0 QG2 VAL 77 - HA MET 83 poor 6 95 33 20 2.2-9.6 2802/2812=12, 1730/1640=9 QD2 LEU 86 - HA MET 383 far 0 98 0 - 5.6-58.6 QG1 VAL 88 - HA MET 83 far 0 99 0 - 5.7-8.8 QG1 VAL 77 - HA MET 383 far 0 100 0 - 7.0-52.1 QG2 VAL 77 - HA MET 383 far 0 95 0 - 8.3-54.6 QQG VAL 104 - HA MET 83 far 0 65 0 - 8.4-15.0 QG1 VAL 88 - HA MET 383 far 0 99 0 - 8.4-55.7 QD2 LEU 118 - HA MET 83 far 0 90 0 - 8.6-17.2 Violated in 4 structures by 0.24 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 3 out of 16 assignments used, quality = 0.99: QE MET 83 + HA MET 83 OK 97 100 98 100 1.5-4.3 1640=93, 8124/3.0=53, 1648/3.0=49, 1636/8316=47...(16) HG LEU 86 + HA MET 83 OK 36 60 70 87 1.8-6.0 2.1/3062=56, 2.1/2975=49, 3075/382=24, 3066/2973=19 HB2 LEU 86 + HA MET 83 OK 31 96 40 82 2.9-6.3 3.1/3062=44, 3.1/2975=40, 3.9/382=36, 1782/2973=10...(6) HG2 ARG 78 - HA MET 83 far 10 99 10 - 3.0-10.7 HB2 ARG 108 - HA MET 83 far 7 95 8 - 3.2-19.8 QE MET 83 - HA MET 383 far 5 100 5 - 3.8-57.0 QB LEU 84 - HA MET 83 far 0 81 0 - 5.1-5.7 HB3 ARG 74 - HA MET 83 far 0 81 0 - 5.3-10.8 HB2 LEU 86 - HA MET 383 far 0 96 0 - 5.6-91.2 QB LEU 84 - HA MET 383 far 0 81 0 - 7.3-67.1 HG LEU 86 - HA MET 383 far 0 60 0 - 7.4-88.8 HG3 PRO 109 - HA MET 83 far 0 63 0 - 8.0-17.9 HB2 LEU 62 - HA MET 383 far 0 73 0 - 9.1-81.0 HG3 PRO 109 - HA MET 383 far 0 63 0 - 9.6-77.3 HB2 ARG 108 - HA MET 383 far 0 95 0 - 9.7-79.5 HB2 LEU 62 - HA MET 83 far 0 73 0 - 9.8-18.0 Violated in 9 structures by 0.07 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 2 out of 14 assignments used, quality = 1.00: QE MET 83 + HB2 MET 83 OK 100 100 100 100 1.4-3.7 8124=98, 1640/3.0=57, 1648/3.8=44, 1636/3004=33...(16) QB LEU 84 + HB2 MET 83 OK 62 81 78 100 3.6-5.6 3.1/1078=56, 2.3/3004=50, 3000=44, 1087/1083=39...(23) HB2 LEU 86 - HB2 MET 83 far 14 96 15 - 3.8-7.9 HG LEU 86 - HB2 MET 83 poor 14 60 23 - 3.8-7.5 HG2 ARG 78 - HB2 MET 83 far 10 99 10 - 4.1-12.5 QE MET 83 - HB2 MET 383 far 5 100 5 - 3.1-58.5 HB3 ARG 74 - HB2 MET 83 far 2 81 3 - 4.6-12.2 HB2 LEU 86 - HB2 MET 383 far 0 96 0 - 5.4-92.9 HB2 ARG 108 - HB2 MET 83 far 0 95 0 - 5.5-21.8 HG LEU 86 - HB2 MET 383 far 0 60 0 - 6.4-90.5 QB LEU 84 - HB2 MET 383 far 0 81 0 - 6.6-68.6 HG2 ARG 78 - HB2 MET 383 far 0 99 0 - 7.7-87.7 HG3 PRO 109 - HB2 MET 83 far 0 63 0 - 9.3-19.1 HB3 GLU 41 - HB2 MET 83 far 0 85 0 - 9.6-18.2 Violated in 2 structures by 0.01 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 100 100 3.4-3.6 3.6=100 H ARG 78 - HA MET 83 poor 17 85 20 - 3.0-9.1 H ARG 108 - HA MET 83 far 2 60 3 - 4.4-20.8 H LEU 84 - HA MET 383 far 0 100 0 - 6.5-89.8 H ARG 78 - HA MET 383 far 0 85 0 - 9.1-87.2 H GLY 106 - HA MET 83 far 0 81 0 - 9.1-22.9 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 2 assignments used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.5-2.9 3.0=100 H MET 83 - HA MET 383 far 0 87 0 - 7.4-89.8 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.63 A): 2 out of 5 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 1.4-5.1 1078/2.9=86, 4.9=83, 353/2981=63, 3.6/2971=60...(26) H ARG 78 + HG3 MET 83 OK 33 85 43 91 3.4-9.9 1022/1.8=66, 4.1/2953=39, 1647/3.3=25, 2985/2.9=17...(7) H ARG 78 - HG3 MET 383 far 0 85 0 - 6.6-86.5 H LEU 84 - HG3 MET 383 far 0 100 0 - 7.0-89.1 H ARG 108 - HG3 MET 83 far 0 60 0 - 7.4-23.8 Violated in 3 structures by 0.03 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 1.7-4.7 1068/1.8=94, 1648/3.3=68, 5.0=65, 3.0/2971=62...(19) H MET 83 - HG3 MET 383 far 0 97 0 - 6.3-89.1 Violated in 10 structures by 0.10 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.38 A): 2 out of 4 assignments used, quality = 1.00: H GLU 85 + HG2 MET 83 OK 99 99 100 100 3.9-6.4 1083/2.9=97, 355/4.9=71, 356/1068=71, 1087/6.8=46...(12) H GLN 82 + HG2 MET 83 OK 85 92 93 100 3.3-6.6 338/1068=83, 1061/2.9=80, 1646/3.3=40, 1056/7.4=34...(10) H GLN 82 - HG2 MET 383 far 0 92 0 - 8.4-88.2 H GLU 85 - HG2 MET 383 far 0 99 0 - 9.4-87.8 Violated in 3 structures by 0.04 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 2 out of 6 assignments used, quality = 0.99: H LEU 84 + HG2 MET 83 OK 97 97 100 100 1.3-5.2 4.9=89, 1078/2.9=86, 348/1068=76, 2980/1.8=60...(23) H ARG 78 + HG2 MET 83 OK 51 97 53 100 2.5-8.5 1022=97, 1026/2823=49, 4.1/2780=47, 1647/3.3=25...(9) H ARG 108 - HG2 MET 83 far 2 81 3 - 5.6-23.6 H ARG 78 - HG2 MET 383 far 0 97 0 - 6.6-87.0 H LEU 84 - HG2 MET 383 far 0 97 0 - 6.9-89.6 H GLY 106 - HG2 MET 83 far 0 60 0 - 9.9-25.3 Violated in 1 structures by 0.01 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-4.6 1068=100, 2981/1.8=67, 1648/3.3=55, 348/4.9=44...(16) H MET 83 - HG2 MET 383 far 0 100 0 - 6.6-89.6 Violated in 3 structures by 0.04 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.98: H LEU 84 + HB3 MET 83 OK 97 97 100 100 2.4-4.2 4.3=96, 1078/1.8=91, 353/3.8=61, ~3000=41...(24) H ARG 78 + HB3 MET 83 OK 31 97 45 71 2.9-9.4 1022/2.9=52, 1647/4.2=17, 2987/1.8=14, 2980/2.9=13 H LEU 84 - HB3 MET 383 far 5 97 5 - 5.5-90.8 H ARG 108 - HB3 MET 83 far 0 81 0 - 6.6-23.2 H ARG 78 - HB3 MET 383 far 0 97 0 - 7.0-88.3 Violated in 1 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-3.7 3.8=100 H MET 83 - HB3 MET 383 far 2 97 3 - 5.3-90.8 Violated in 0 structures by 0.00 A. Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.24 A): 2 out of 5 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 1.3-3.8 4.3=98, 348/3.8=64, 2985/1.8=57, 3025/3004=49...(23) H ARG 78 + HB2 MET 83 OK 23 85 38 71 4.1-10.6 1022/2.9=46, 1647/8124=21, 2985/1.8=18, 2980/2.9=14 H LEU 84 - HB2 MET 383 far 2 100 3 - 5.0-91.5 H ARG 78 - HB2 MET 383 far 0 85 0 - 6.5-88.9 H ARG 108 - HB2 MET 83 far 0 60 0 - 7.4-22.6 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 2 assignments used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.6 3.8=100 H MET 83 - HB2 MET 383 far 2 100 3 - 5.3-91.5 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 10 assignments used, quality = 0.98: HA LYS 80 + HB3 MET 83 OK 94 100 98 97 1.7-5.8 8127/4.2=53, 2903/3.8=50, 2991/1.8=45, 2904/4.3=37...(10) HA LEU 84 + HB3 MET 83 OK 71 71 100 100 4.4-5.7 ~1078=57, ~3000=55, 3.0/2985=53, 6.1=42...(21) HA LYS 80 - HB3 MET 383 far 5 100 5 - 5.1-94.3 HD3 PRO 112 - HB3 MET 83 far 2 87 3 - 6.0-12.9 HA LEU 84 - HB3 MET 383 far 2 71 3 - 5.7-91.1 HA ARG 66 - HB3 MET 83 far 0 96 0 - 6.3-11.8 HA GLU 113 - HB3 MET 383 far 0 97 0 - 8.0-82.9 HD3 PRO 112 - HB3 MET 383 far 0 87 0 - 9.4-85.7 HA ARG 66 - HB3 MET 383 far 0 96 0 - 9.5-89.8 HA GLU 113 - HB3 MET 83 far 0 97 0 - 9.6-16.2 Violated in 3 structures by 0.04 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 10 assignments used, quality = 0.99: HA LYS 80 + HB2 MET 83 OK 95 100 98 98 2.3-5.4 8127/8124=61, 2903/3.8=50, 2990/1.8=45, 2904/1078=41...(10) HA LEU 84 + HB2 MET 83 OK 71 71 100 100 3.6-5.5 3.0/1078=79, 2.5/3000=59, 383/1093=54, 3.6/1083=50...(20) HA LYS 80 - HB2 MET 383 far 2 100 3 - 5.3-94.9 HA ARG 66 - HB2 MET 83 far 2 96 3 - 5.1-10.7 HD3 PRO 112 - HB2 MET 83 far 2 87 3 - 5.4-11.9 HA LEU 84 - HB2 MET 383 far 2 71 3 - 5.8-91.8 HA GLU 113 - HB2 MET 383 far 0 97 0 - 7.9-83.6 HD3 PRO 112 - HB2 MET 383 far 0 87 0 - 8.5-86.4 HA ARG 66 - HB2 MET 383 far 0 96 0 - 8.5-90.6 HA GLU 113 - HB2 MET 83 far 0 97 0 - 9.6-15.1 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 84 OK 32 100 38 86 2.6-6.9 3123/3.7=33, 3115/2993=28, 3117/2.5=26, 3097/5.3=14...(13) QD2 LEU 89 - HG LEU 84 far 15 99 15 - 2.7-9.2 ?HB3 LEU 73 - HG LEU 84 poor 13 95 25 54 3.4-12.1 1918/2993=16, 1080/3022=10, 318/3.7=10, 2680/2677=8...(13) ?HB3 LEU 73 - HG LEU 384 far 2 95 3 - 4.0-85.5 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 4.9-15.1 QD1 LEU 87 - HG LEU 384 far 0 100 0 - 8.2-54.2 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 8.5-57.0 QD1 LEU 84 - HG LEU 384 far 0 100 0 - 9.9-57.0 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 8 assignments used, quality = 0.92: QD1 LEU 73 + HG LEU 84 OK 92 100 93 100 1.9-7.6 2997/2.1=93, ~3067=47, 2939/2.5=40, ~2938=37...(32) ?HB3 LEU 73 - HG LEU 84 poor 17 39 43 - 3.4-12.1 QD1 LEU 73 - HG LEU 384 far 5 100 5 - 4.2-55.1 QD2 LEU 62 - HG LEU 84 far 5 99 5 - 4.7-13.8 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 6.4-13.6 QD2 LEU 62 - HG LEU 384 far 0 99 0 - 8.4-55.2 HB3 ARG 44 - HG LEU 384 far 0 89 0 - 8.7-80.2 Violated in 6 structures by 0.48 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.40 A): 3 out of 21 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.9-2.6 2.3=100 QE MET 83 + QD1 LEU 84 OK 69 93 80 92 1.6-4.4 1636=53, 1635/2997=24, 1640/8316=21, 2937/3067=17...(17) HG2 ARG 70 + QD1 LEU 84 OK 30 92 43 78 2.1-11.6 2574=28, 1.8/2572=23, 3.9/2996=19, 2.5/2573=16...(9) ?HB3 LEU 73 - QD1 LEU 84 poor 13 28 48 - 1.5-8.1 QD LYS 80 - QD1 LEU 84 far 13 87 15 - 3.3-6.2 HG2 ARG 70 - QD1 LEU 384 far 2 92 3 - 2.7-58.2 HG LEU 89 - QD1 LEU 84 far 2 63 3 - 3.8-10.8 HB2 ARG 108 - QD1 LEU 84 far 0 100 0 - 5.0-17.8 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 5.1-9.5 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.1-7.8 QE MET 83 - QD1 LEU 384 far 0 93 0 - 5.5-30.1 HG3 PRO 109 - QD1 LEU 84 far 0 97 0 - 6.5-16.7 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 7.1-14.5 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 7.1-58.4 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 7.4-45.7 HG2 ARG 78 - QD1 LEU 384 far 0 98 0 - 7.7-56.3 HB2 LEU 45 - QD1 LEU 84 far 0 100 0 - 8.7-14.5 QB LEU 84 - QD1 LEU 384 far 0 100 0 - 9.0-39.6 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 9.0-13.0 QB ARG 48 - QD1 LEU 384 far 0 76 0 - 9.7-37.5 Violated in 2 structures by 0.01 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 12 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 PRO 112 - QD1 LEU 84 far 13 100 13 - 3.5-9.5 HG LEU 87 - QD1 LEU 84 far 12 95 13 - 3.4-7.5 HB3 ARG 74 - QD1 LEU 84 far 4 73 5 - 3.1-12.1 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.2-7.0 HB3 ARG 74 - QD1 LEU 384 far 0 73 0 - 5.8-55.4 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 6.7-57.7 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 6.9-56.4 HB3 GLU 41 - QD1 LEU 84 far 0 68 0 - 8.2-16.4 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.4-11.9 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 9.7-55.8 HG LEU 84 - QD1 LEU 384 far 0 100 0 - 9.9-57.0 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 3 assignments used, quality = 0.89: HA ARG 70 + QD1 LEU 84 OK 89 98 93 98 1.7-10.6 3.6/8322=35, 1193/2574=35, 2.5/2573=33, 3.0/8321=33...(19) HA ARG 70 - QD1 LEU 384 far 5 98 5 - 2.8-56.3 HD3 PRO 109 - QD1 LEU 84 far 0 68 0 - 6.2-17.4 Violated in 10 structures by 0.70 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 8 assignments used, quality = 0.93: QD1 LEU 73 + QD1 LEU 84 OK 93 100 95 97 1.5-4.8 2.1/3067=41, 1918=34, 2993/2.1=33, 1635/1636=26...(28) ?HB3 LEU 73 - QD1 LEU 84 poor 20 39 50 - 1.5-8.1 QD1 LEU 73 - QD1 LEU 384 far 5 100 5 - 2.6-30.5 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 4.7-11.5 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 4.9-11.6 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 8.1-27.6 HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 9.0-51.7 Violated in 5 structures by 0.28 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 2 out of 14 assignments used, quality = 0.97: QG1 VAL 88 + QB LEU 84 OK 86 95 95 96 1.4-4.9 8206/3.1=46, 3.2/3138=35, 2.1/3001=30, 2768/3015=29...(20) QD2 LEU 86 + QB LEU 84 OK 77 100 83 93 3.3-6.9 3077/3009=37, 3049/3117=30, 5.0/3011=29, 2975/5.4=24...(16) ?HB3 LEU 73 - QB LEU 384 far 2 100 3 - 4.6-65.0 QG2 VAL 77 - QB LEU 384 far 2 99 3 - 5.2-36.8 QG1 VAL 77 - QB LEU 384 far 2 98 3 - 5.1-37.4 QQG VAL 104 - QB LEU 84 far 2 78 3 - 5.0-12.6 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 6.1-11.4 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 6.3-9.9 QD2 LEU 86 - QB LEU 384 far 0 100 0 - 6.4-39.0 QD2 LEU 118 - QB LEU 84 far 0 81 0 - 8.4-13.4 QD1 ILE 100 - QB LEU 84 far 0 93 0 - 8.5-14.5 QG2 ILE 100 - QB LEU 84 far 0 99 0 - 8.9-17.0 HB3 LEU 96 - QB LEU 84 far 0 68 0 - 9.1-17.3 Violated in 1 structures by 0.05 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 1 out of 8 assignments used, quality = 0.23: HB3 LEU 89 + QB LEU 84 OK 23 89 33 79 2.4-8.8 3.1/8247=29, 3170=17, 5.8/3138=13, 1108/3011=10...(16) HB3 LEU 65 - QB LEU 84 far 7 100 8 - 4.1-14.8 ?HB3 LEU 73 - QB LEU 84 poor 7 83 28 31 1.9-10.1 3169/2.3=13, 3170=8, 3169/3117=5, 3051/2998=4...(6) ?HB3 LEU 73 - QB LEU 384 far 2 83 3 - 4.6-65.0 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.4-7.6 HB3 LEU 86 - QB LEU 384 far 0 96 0 - 6.4-66.5 HB3 LEU 65 - QB LEU 384 far 0 100 0 - 6.4-69.0 HB3 LEU 93 - QB LEU 84 far 0 85 0 - 7.3-14.6 Violated in 15 structures by 1.72 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.66: HB2 MET 83 + QB LEU 84 OK 66 76 88 100 3.6-5.6 1078/3.1=69, 3004/2.3=69, 1083/1087=67, 3.8/3014=43...(24) HG3 GLU 81 - QB LEU 84 poor 19 76 25 - 4.6-8.9 HB VAL 77 - QB LEU 384 far 2 99 3 - 4.7-63.9 HG3 GLU 113 - QB LEU 84 lone 0 65 33 1 3.6-9.9 HB2 MET 83 - QB LEU 384 far 0 76 0 - 6.6-68.6 HG3 GLU 113 - QB LEU 384 far 0 65 0 - 7.6-66.3 HB VAL 77 - QB LEU 84 far 0 99 0 - 7.9-13.0 HG3 GLU 81 - QB LEU 384 far 0 76 0 - 8.7-71.4 Violated in 17 structures by 0.46 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 2 out of 6 assignments used, quality = 0.87: HB VAL 88 + QB LEU 84 OK 65 71 93 99 1.3-4.9 1084/1087=67, 3.0/3138=45, 2.1/2998=43, 3.9/3015=37...(17) HB2 LEU 87 + QB LEU 84 OK 62 81 78 100 2.7-6.7 4.0/3011=47, 3.1/3114=43, 3131/2.5=42, 3.1/3117=39...(28) HG2 GLU 67 - QB LEU 84 far 0 68 0 - 6.7-17.9 HG2 GLU 67 - QB LEU 384 far 0 68 0 - 8.0-70.4 HG2 GLN 101 - QB LEU 84 far 0 68 0 - 9.2-18.2 HB2 LEU 87 - QB LEU 384 far 0 81 0 - 9.7-65.2 Violated in 2 structures by 0.03 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.97: HG2 MET 83 + QD1 LEU 84 OK 89 100 90 100 1.6-5.7 3.8/8316=56, 2.9/3004=55, 3.3/1636=51, 4.9/3025=38...(18) HB2 CYS 69 + QD1 LEU 84 OK 74 97 83 93 1.8-9.7 984/8323=45, 4.7/8321=28, 6.0/2996=25, 2563=21...(16) HB2 CYS 69 - QD1 LEU 384 far 5 97 5 - 4.0-57.7 HD3 ARG 44 - QD1 LEU 84 far 2 87 3 - 3.0-11.5 HG2 MET 83 - QD1 LEU 384 far 0 100 0 - 5.4-57.9 HB3 PHE 50 - QD1 LEU 84 far 0 73 0 - 9.1-16.0 Violated in 5 structures by 0.07 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 76 + QD1 LEU 84 far 1 57 3 - 5.1-11.3 HG2 GLU 67 + QD1 LEU 84 far 0 89 0 - 6.1-16.0 HG2 GLU 76 + QD1 LEU 384 far 0 57 0 - 7.8-55.1 HG2 GLU 67 + QD1 LEU 384 far 0 89 0 - 8.9-59.8 Violated in 20 structures by 2.99 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 9 assignments used, quality = 0.85: HB2 MET 83 + QD1 LEU 84 OK 85 85 100 100 1.6-3.9 3.0/8316=57, 1078/3025=47, 3000/2.3=47, 8124/1636=39...(20) HG3 GLU 113 - QD1 LEU 84 poor 19 76 25 - 1.9-11.8 HG3 GLU 81 - QD1 LEU 84 poor 17 85 25 81 3.6-7.8 3028=41, 1051/1046=31, 1.8/3029=19, 6.4/8318=15...(9) HB2 MET 83 - QD1 LEU 384 far 0 85 0 - 5.9-59.4 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 5.9-10.5 HB VAL 77 - QD1 LEU 384 far 0 97 0 - 6.1-55.1 HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 6.6-54.2 HG3 GLU 41 - QD1 LEU 84 far 0 99 0 - 7.3-16.0 HG3 GLU 81 - QD1 LEU 384 far 0 85 0 - 7.7-59.0 Violated in 4 structures by 0.05 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 2 out of 4 assignments used, quality = 0.88: HG2 MET 83 + QB LEU 84 OK 74 87 85 100 3.0-7.0 2.9/3000=86, 1068/3014=55, ~3004=52, ~1078=51...(31) HB2 CYS 69 + QB LEU 84 OK 54 73 88 84 1.7-11.1 4.7/8249=42, 3002/2.3=38, ~2560=22, ~2556=17...(8) HB2 CYS 69 - QB LEU 384 far 4 73 5 - 1.6-66.7 HG2 MET 83 - QB LEU 384 far 0 87 0 - 8.1-66.9 Violated in 1 structures by 0.02 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 10 assignments used, quality = 0.61: HD2 PRO 75 + QD1 LEU 84 OK 61 100 63 99 1.8-12.2 1.8/8315=50, 3.6/3007=42, 2687/2996=42, 2683=33...(16) HB3 SER 111 - QD1 LEU 84 far 12 97 13 - 2.9-11.7 HB3 SER 79 - QD1 LEU 84 far 7 99 8 - 3.7-8.1 HD2 PRO 75 - QD1 LEU 384 far 2 100 3 - 3.6-57.2 HA GLN 71 - QD1 LEU 384 far 2 68 3 - 3.8-52.9 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 5.7-11.9 HA PRO 112 - QD1 LEU 84 far 0 71 0 - 6.1-10.1 HB3 SER 79 - QD1 LEU 384 far 0 99 0 - 6.2-60.2 HA PHE 92 - QD1 LEU 84 far 0 96 0 - 7.8-13.1 HB3 SER 111 - QD1 LEU 384 far 0 97 0 - 9.8-53.3 Violated in 12 structures by 1.32 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.69: HA PRO 75 + QD1 LEU 84 OK 69 99 70 99 1.9-10.9 3.6/3006=56, 1643/1636=42, 2692/2860=42, 2695=41...(16) HA PRO 75 - QD1 LEU 384 far 2 99 3 - 4.5-56.6 HA ARG 108 - QD1 LEU 84 far 2 68 3 - 4.9-18.2 HA GLN 107 - QD1 LEU 84 far 0 93 0 - 8.1-19.0 Violated in 10 structures by 1.33 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 76 + QB LEU 84 far 5 100 5 - 3.6-13.1 HA GLU 67 + QB LEU 84 far 5 93 5 - 4.5-16.8 HA GLU 67 + QB LEU 384 far 0 93 0 - 6.2-67.9 HA LEU 86 + QB LEU 84 far 0 99 0 - 6.2-7.0 HA LEU 86 + QB LEU 384 far 0 99 0 - 8.6-68.4 HA GLU 76 + QB LEU 384 far 0 100 0 - 9.9-66.7 Violated in 19 structures by 1.70 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: H LEU 86 + QB LEU 84 OK 99 99 100 100 3.9-4.8 358/1087=57, 383/2.5=54, 361/3.1=45, 1093/3000=44...(24) HZ PHE 47 + QB LEU 84 OK 26 90 40 73 4.0-12.2 3153/3138=34, 321/3015=20, 8203/2998=16, 290/3001=10...(9) HD1 TRP 72 - QB LEU 84 far 8 85 10 - 3.6-13.7 HZ PHE 47 - QB LEU 384 far 2 90 3 - 5.1-68.3 HD1 TRP 72 - QB LEU 384 far 0 85 0 - 6.1-61.1 H LEU 86 - QB LEU 384 far 0 99 0 - 8.9-68.5 Violated in 17 structures by 0.28 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + QB LEU 84 OK 97 97 100 100 3.6-4.6 3017/2.5=65, 357/1087=52, 359/3009=48, 1102/2938=45...(20) H LEU 87 - QB LEU 384 far 0 97 0 - 8.9-67.7 Violated in 7 structures by 0.05 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 8 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 2.0-3.8 1087=93, 355/3.1=61, 3024/2.3=56, 3021/2.5=52...(21) H GLN 82 - QB LEU 84 far 13 73 18 - 4.6-7.0 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 6.7-17.8 H GLN 82 - QB LEU 384 far 0 73 0 - 7.0-69.7 H ALA 43 - QB LEU 84 far 0 92 0 - 8.1-16.1 HE21 GLN 71 - QB LEU 384 far 0 97 0 - 8.3-67.0 H ALA 43 - QB LEU 384 far 0 92 0 - 9.4-59.9 H ALA 42 - QB LEU 84 far 0 100 0 - 9.9-16.6 Violated in 1 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.9 3.1=100 H ARG 78 - QB LEU 384 far 0 68 0 - 7.4-66.8 H ARG 78 - QB LEU 84 far 0 68 0 - 7.5-10.5 H GLY 106 - QB LEU 84 far 0 93 0 - 8.3-18.8 H LEU 84 - QB LEU 384 far 0 100 0 - 9.9-69.3 H CYS 49 - QB LEU 84 far 0 71 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.0-5.4 353/3.1=84, 3.8/3000=64, 356/1087=58, ~8316=53...(17) H MET 83 - QB LEU 384 far 0 90 0 - 7.6-69.7 Violated in 14 structures by 0.21 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.91: H VAL 88 + QB LEU 84 OK 91 93 98 100 2.2-4.3 3020/2.5=77, 364/3011=75, 3.0/3138=66, 362/3009=55...(24) Violated in 0 structures by 0.00 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 2 out of 6 assignments used, quality = 0.95: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.0-3.9 383=86, 358/3.6=84, 3009/2.5=70, 361/3.0=70...(22) HZ PHE 47 + HA LEU 84 OK 31 73 55 76 4.9-11.7 296/3128=32, 321/3020=31, 3009/2.5=19, 290/3131=17...(6) HD1 TRP 72 - HA LEU 84 poor 16 65 40 63 3.8-13.9 227/2941=33, 8.4/2940=17, 3099/3128=15, 3023/4.0=10...(6) HZ PHE 47 - HA LEU 384 far 2 73 3 - 6.1-91.5 HD1 TRP 72 - HA LEU 384 far 0 65 0 - 7.6-83.4 H LEU 86 - HA LEU 384 far 0 93 0 - 7.7-90.5 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.85: H LEU 87 + HA LEU 84 OK 85 85 100 100 2.6-3.5 3011/2.5=66, 3091/3124=57, 3096/3123=53, 357/3.6=49...(17) H LEU 87 - HA LEU 384 far 0 85 0 - 7.7-90.8 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 6 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 2.7-3.6 3.6=100 H GLN 82 - HA LEU 84 far 2 73 3 - 5.8-7.7 HE21 GLN 71 - HA LEU 84 far 0 97 0 - 8.5-18.1 H ALA 43 - HA LEU 84 far 0 92 0 - 9.0-17.1 H GLU 85 - HA LEU 384 far 0 100 0 - 9.6-88.5 H GLN 82 - HA LEU 384 far 0 73 0 - 9.6-88.7 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 4 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.6-2.9 3.0=100 H ARG 78 - HA LEU 84 far 0 68 0 - 7.5-12.3 H ARG 78 - HA LEU 384 far 0 68 0 - 7.7-87.4 H LEU 84 - HA LEU 384 far 0 100 0 - 8.9-90.2 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.93: H VAL 88 + HA LEU 84 OK 93 93 100 100 2.2-3.9 3098/3123=70, 3015/2.5=68, 3093/3124=64, 364/3017=62...(20) H VAL 88 - HA LEU 384 far 0 93 0 - 9.7-89.7 Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.97: H GLU 85 + HG LEU 84 OK 97 97 100 100 2.8-5.3 1087/2.5=83, 3024/2.1=73, 355/3022=63, 3.6/812=50...(11) HE21 GLN 71 - HG LEU 384 far 0 85 0 - 8.0-88.8 HE21 GLN 71 - HG LEU 84 far 0 85 0 - 8.4-19.5 H ALA 43 - HG LEU 384 far 0 73 0 - 9.8-80.8 H ALA 43 - HG LEU 84 far 0 73 0 - 10.0-17.9 Violated in 14 structures by 0.37 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.99: H LEU 84 + HG LEU 84 OK 99 100 100 99 1.7-3.9 3025/2.1=72, 3.1/321=58, 3.0/812=44, 355/3021=40...(18) H ARG 78 - HG LEU 84 far 0 68 0 - 6.3-12.0 H ARG 78 - HG LEU 384 far 0 68 0 - 8.1-87.5 Violated in 7 structures by 0.09 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 1 out of 6 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 93 93 100 100 4.1-5.3 382/8316=68, 3009/2.3=65, 358/3024=64, 1101/3067=61...(18) HD1 TRP 72 - QD1 LEU 84 poor 18 65 40 68 5.2-11.2 227/3067=42, 8.4/2997=17, 5.9/8321=13, 8.9/277=8...(8) HZ PHE 47 - QD1 LEU 84 far 7 73 10 - 5.3-11.2 HD1 TRP 72 - QD1 LEU 384 far 0 65 0 - 7.0-52.5 HZ PHE 47 - QD1 LEU 384 far 0 73 0 - 7.6-59.1 H LEU 86 - QD1 LEU 384 far 0 93 0 - 8.0-58.8 Violated in 17 structures by 0.35 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.08 A): 1 out of 7 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 1.7-4.3 1087/2.3=84, 3021/2.1=70, 355/3025=65, 385/8318=56...(19) HE21 GLN 71 - QD1 LEU 384 far 0 85 0 - 7.1-57.3 HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 7.7-14.7 H ALA 43 - QD1 LEU 84 far 0 73 0 - 8.4-13.0 H ALA 42 - QD1 LEU 84 far 0 99 0 - 8.9-13.8 H GLU 85 - QD1 LEU 384 far 0 97 0 - 9.0-57.1 H ALA 43 - QD1 LEU 384 far 0 73 0 - 10.0-50.7 Violated in 5 structures by 0.04 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.3-2.7 3022/2.1=60, 1080=48, 3.6/8316=46, 1079/2.3=45...(21) H ARG 78 - QD1 LEU 84 far 0 68 0 - 5.1-8.1 H ARG 78 - QD1 LEU 384 far 0 68 0 - 5.8-56.4 H LEU 84 - QD1 LEU 384 far 0 100 0 - 7.9-58.6 H GLY 106 - QD1 LEU 84 far 0 93 0 - 8.9-19.9 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.75: H GLN 71 + QD1 LEU 84 OK 51 93 55 99 4.4-12.6 3.6/2996=69, 285/2574=50, 277=42, 5.0/2572=41...(14) H ARG 74 + QD1 LEU 84 OK 50 63 80 99 2.0-10.3 5.0/2997=50, 4.8/3006=46, 5.0/3067=44, 314/2996=39...(18) H GLN 71 - QD1 LEU 384 far 2 93 3 - 4.7-54.8 H ARG 74 - QD1 LEU 384 far 2 63 3 - 4.5-55.7 Violated in 7 structures by 0.43 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 5 assignments used, quality = 0.00: H ARG 66 + QD1 LEU 84 poor 17 87 20 - 4.3-13.9 HE ARG 44 + QD1 LEU 84 far 2 71 3 - 2.5-11.9 H LEU 65 + QD1 LEU 84 far 0 60 0 - 6.5-15.6 H ARG 66 + QD1 LEU 384 far 0 87 0 - 7.4-56.6 H LEU 65 + QD1 LEU 384 far 0 60 0 - 9.4-56.4 Violated in 19 structures by 1.74 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 1 out of 8 assignments used, quality = 0.40: QD1 LEU 84 + HG3 GLU 81 OK 40 96 48 88 3.6-7.8 1046/2913=42, 3029/1.8=32, 8318/6.4=27, 2861/7.0=17...(9) ?HB3 LEU 73 - HG3 GLU 81 far 2 96 3 - 5.7-12.6 QD2 LEU 89 - HG3 GLU 381 far 2 93 3 - 5.5-57.7 QD2 LEU 89 - HG3 GLU 81 lone 0 93 23 1 2.8-12.8 QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 6.6-11.5 QD1 LEU 65 - HG3 GLU 81 far 0 100 0 - 7.2-16.8 QD1 LEU 84 - HG3 GLU 381 far 0 96 0 - 7.7-59.0 QD1 LEU 87 - HG3 GLU 381 far 0 96 0 - 9.0-56.1 Violated in 19 structures by 1.60 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 3 out of 17 assignments used, quality = 0.67: QD1 LEU 84 + HG2 GLU 81 OK 41 96 45 96 4.1-7.6 3028/1.8=78, 1046/2912=44, 8318/6.4=28, 2861/7.0=18...(8) QD1 LEU 84 + HG2 GLU 85 OK 27 58 53 87 2.8-6.7 3024/1085=59, 3023/5.8=25, 6.2/326=21, 7.8=17...(7) QD1 LEU 87 + HG2 GLU 85 OK 22 58 53 73 4.4-8.1 1091/1085=25, 3123/7.0=22, 3097/8.0=15, 3049/7.9=13...(9) QD2 LEU 89 - HG2 GLU 85 poor 6 56 43 26 4.1-9.6 ~3171=10, 1091/1085=8, ~3180=5, ~3176=4 ?HB3 LEU 73 - HG2 GLU 85 far 3 59 5 - 4.7-10.7 QD2 LEU 89 - HG2 GLU 385 far 1 56 3 - 5.1-55.0 QD2 LEU 89 - HG2 GLU 81 lone 0 93 23 1 2.3-12.7 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 6.0-13.6 QD2 LEU 89 - HG2 GLU 381 far 0 93 0 - 6.5-57.9 QD1 LEU 84 - HG2 GLU 381 far 0 96 0 - 6.7-58.4 QD1 LEU 65 - HG2 GLU 81 far 0 100 0 - 7.4-17.9 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 7.5-12.1 QD1 LEU 87 - HG2 GLU 385 far 0 58 0 - 7.9-55.0 QD1 LEU 65 - HG2 GLU 385 far 0 65 0 - 8.1-57.4 QD1 LEU 87 - HG2 GLU 381 far 0 96 0 - 8.7-55.5 Violated in 14 structures by 0.31 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 1 out of 12 assignments used, quality = 0.58: QD2 LEU 86 + HG3 GLU 85 OK 58 68 90 94 1.6-6.8 2.1/3057=71, 3031/1.8=44, 6.6/1389=22, 3077/5.8=21...(9) QG1 VAL 88 - HG3 GLU 85 poor 20 98 20 - 4.0-7.9 QG1 VAL 77 - HG3 GLU 85 far 5 95 5 - 4.1-14.2 QD1 LEU 93 - HG3 GLU 85 far 4 85 5 - 5.1-12.8 QD1 LEU 118 - HG3 GLU 85 far 0 90 0 - 7.2-16.2 QD2 LEU 118 - HG3 GLU 85 far 0 100 0 - 8.2-15.2 QD2 LEU 86 - HG3 GLU 385 far 0 68 0 - 8.7-57.6 QD1 LEU 118 - HG3 GLU 385 far 0 90 0 - 8.8-50.5 QG1 VAL 77 - HG3 GLU 385 far 0 95 0 - 8.9-56.2 QD1 LEU 93 - HG3 GLU 385 far 0 85 0 - 9.4-56.2 Violated in 9 structures by 0.58 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 2 out of 21 assignments used, quality = 0.70: QD2 LEU 86 + HG2 GLU 85 OK 57 68 85 98 1.8-7.6 3030/1.8=85, ~3057=57, 6.6/326=28, 3077/5.8=25...(9) QG1 VAL 88 + HG2 GLU 85 OK 31 98 38 84 3.7-7.3 3032/326=52, 3033/2.5=41, 1090/1085=16, 8206/8.0=15...(7) QD1 LEU 93 - HG2 GLU 85 far 13 85 15 - 5.1-12.5 QG1 VAL 77 - HG2 GLU 85 far 12 95 13 - 5.0-13.6 QG1 VAL 77 - HG2 GLU 81 far 7 57 13 - 4.1-14.0 ?HB3 LEU 73 - HG2 GLU 85 far 5 100 5 - 4.7-10.7 QG1 VAL 88 - HG2 GLU 81 far 3 61 5 - 4.7-11.1 QD2 LEU 86 - HG2 GLU 81 far 3 37 8 - 4.7-11.7 QD1 LEU 93 - HG2 GLU 81 far 2 49 5 - 5.1-17.9 QD1 LEU 118 - HG2 GLU 81 far 1 53 3 - 5.3-17.1 QD1 LEU 118 - HG2 GLU 85 far 0 90 0 - 6.7-15.3 QD2 LEU 118 - HG2 GLU 85 far 0 100 0 - 7.1-15.5 QD2 LEU 118 - HG2 GLU 81 far 0 65 0 - 7.2-17.4 QD1 LEU 118 - HG2 GLU 385 far 0 90 0 - 8.1-49.2 QD1 LEU 93 - HG2 GLU 385 far 0 85 0 - 8.5-55.0 QD2 LEU 86 - HG2 GLU 385 far 0 68 0 - 8.8-56.8 QG1 VAL 88 - HG2 GLU 381 far 0 61 0 - 9.0-61.4 QG1 VAL 77 - HG2 GLU 385 far 0 95 0 - 9.7-54.9 QG1 VAL 77 - HG2 GLU 381 far 0 57 0 - 9.9-56.9 Violated in 7 structures by 0.14 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 2 out of 11 assignments used, quality = 0.88: QG1 VAL 88 + HA GLU 85 OK 84 90 95 98 1.5-5.1 2.1/3151=72, 4.0/3045=41, ~1084=35, 3033/2.5=30...(12) QD1 LEU 93 + HA GLU 85 OK 25 96 40 65 3.5-10.4 3287=43, 2.1/3288=22, 3033/2.5=16, 1148/409=6 QG1 VAL 77 - HA GLU 85 far 0 83 0 - 5.7-14.7 QD1 LEU 118 - HA GLU 85 far 0 98 0 - 7.0-13.6 QD2 LEU 118 - HA GLU 85 far 0 99 0 - 7.8-13.2 QD1 LEU 118 - HA GLU 385 far 0 98 0 - 8.1-50.1 QG1 VAL 77 - HA GLU 385 far 0 83 0 - 8.1-56.1 HB3 LEU 96 - HA GLU 85 far 0 100 0 - 9.8-16.2 QG2 ILE 100 - HA GLU 85 far 0 76 0 - 9.9-16.7 Violated in 9 structures by 0.21 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 2 out of 14 assignments used, quality = 0.90: QG1 VAL 88 + QB GLU 85 OK 82 90 93 98 2.9-6.2 3032/2.5=65, ~3151=56, ~1084=48, ~1089=38...(11) QD1 LEU 93 + QB GLU 85 OK 44 96 58 80 2.7-9.7 3287/2.5=74, ~3288=22 QG1 VAL 77 - QB GLU 85 far 12 83 15 - 3.0-12.8 ?HB3 LEU 73 - QB GLU 85 far 7 100 8 - 5.1-9.4 QD1 LEU 118 - QB GLU 85 far 7 98 8 - 5.8-13.1 QD1 LEU 118 - QB GLU 385 far 0 98 0 - 6.1-34.6 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 6.1-12.3 QD1 LEU 93 - QB GLU 385 far 0 96 0 - 7.6-39.7 QG1 VAL 77 - QB GLU 385 far 0 83 0 - 8.0-39.6 QD2 LEU 118 - QB GLU 385 far 0 99 0 - 8.3-34.0 QG2 ILE 100 - QB GLU 85 far 0 76 0 - 9.0-16.6 QG1 VAL 88 - QB GLU 385 far 0 90 0 - 9.4-41.9 HB3 LEU 96 - QB GLU 85 far 0 100 0 - 9.8-15.4 Violated in 6 structures by 0.15 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.82 A): 0 out of 13 assignments used, quality = 0.00: HB2 SER 79 - HG2 GLU 81 poor 17 52 73 45 2.0-8.0 344/4.9=23, 342/5.0=20, 331/7.3=11 HB2 SER 79 - HG2 GLU 85 far 13 89 15 - 5.3-11.9 HA SER 79 - HG2 GLU 81 poor 12 52 50 47 3.7-8.6 344/4.9=23, 342/5.0=21, 8.8/294=7, 8.6/298=6 HA PRO 109 - HG2 GLU 85 far 10 100 10 - 3.6-14.7 HA PRO 109 - HG2 GLU 81 far 7 65 10 - 3.9-18.7 HA SER 79 - HG2 GLU 85 far 4 89 5 - 5.7-10.8 HA PRO 109 - HG2 GLU 385 far 3 100 3 - 6.1-81.7 HB2 SER 79 - HG2 GLU 381 far 1 52 3 - 3.8-94.0 HA SER 79 - HG2 GLU 381 far 1 52 3 - 4.7-94.0 HB2 SER 79 - HG2 GLU 385 far 0 89 0 - 7.2-92.7 HA GLU 41 - HG2 GLU 85 far 0 100 0 - 7.7-19.6 HA SER 79 - HG2 GLU 385 far 0 89 0 - 7.8-92.7 HA PRO 109 - HG2 GLU 381 far 0 65 0 - 9.5-85.2 Violated in 4 structures by 0.13 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 7 assignments used, quality = 0.00: HB2 SER 79 + HG3 GLU 85 far 11 89 13 - 5.4-11.6 HA PRO 109 + HG3 GLU 85 far 8 100 8 - 4.3-14.3 HA SER 79 + HG3 GLU 85 far 2 89 3 - 6.2-11.4 HB2 SER 79 + HG3 GLU 385 far 2 89 3 - 6.4-93.6 HA PRO 109 + HG3 GLU 385 far 0 100 0 - 6.9-83.2 HA SER 79 + HG3 GLU 385 far 0 89 0 - 7.1-93.6 HA GLU 41 + HG3 GLU 85 far 0 100 0 - 8.5-19.8 Violated in 19 structures by 2.34 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 0 out of 3 assignments used, quality = 0.00: H SER 111 + HG3 GLU 85 far 7 100 8 - 4.3-12.3 H GLN 107 + HG3 GLU 85 far 0 98 0 - 6.1-17.7 H SER 111 + HG3 GLU 385 far 0 100 0 - 7.6-85.6 Violated in 20 structures by 4.58 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 2 out of 5 assignments used, quality = 0.89: H GLU 85 + HG3 GLU 85 OK 82 83 100 99 1.7-4.2 1085/1.8=76, 3.0/1389=63, 5.2=43, ~326=43...(15) H GLN 82 + HG3 GLU 85 OK 39 100 43 93 3.1-8.0 1057/1.8=87, 3042/2.5=29, 3.0/362=20, ~220=5 H GLU 114 - HG3 GLU 85 far 2 76 3 - 4.6-14.6 H GLU 114 - HG3 GLU 385 far 2 76 3 - 5.1-85.1 H GLN 82 - HG3 GLU 385 far 0 100 0 - 6.7-93.3 Violated in 2 structures by 0.01 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 7 assignments used, quality = 0.00: H SER 111 + HG2 GLU 85 far 12 99 13 - 3.4-12.3 H SER 111 + HG2 GLU 81 far 8 64 13 - 2.3-14.7 H GLN 107 + HG2 GLU 85 far 2 100 3 - 6.1-17.5 H GLN 107 + HG2 GLU 81 far 0 65 0 - 6.7-23.1 H SER 111 + HG2 GLU 385 far 0 99 0 - 7.0-84.1 HE21 GLN 107 + HG2 GLU 85 far 0 68 0 - 8.5-20.5 HE21 GLN 107 + HG2 GLU 81 far 0 37 0 - 9.2-26.4 Violated in 20 structures by 2.84 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 3 out of 12 assignments used, quality = 0.99: H GLU 85 + HG2 GLU 85 OK 94 96 100 99 1.9-4.0 1085=75, 3.0/326=60, 3037/1.8=42, ~1389=32...(13) H GLN 82 + HG2 GLU 81 OK 54 60 93 97 1.9-5.2 1062/2.9=55, 2914/1.8=55, 2922/2.9=38, 5.0=37...(13) H GLN 82 + HG2 GLU 85 OK 44 97 50 90 3.2-7.9 1057=82, 3042/2.5=21, 3037/1.8=20, ~362=10...(6) H GLU 85 - HG2 GLU 81 far 3 58 5 - 4.8-10.1 H GLN 82 - HG2 GLU 381 far 1 60 3 - 3.7-94.8 HE21 GLN 71 - HG2 GLU 381 far 0 65 0 - 7.0-91.0 H GLU 85 - HG2 GLU 381 far 0 58 0 - 7.7-92.9 H GLN 82 - HG2 GLU 385 far 0 97 0 - 7.8-91.7 H LEU 118 - HG2 GLU 81 far 0 36 0 - 9.0-21.9 H LEU 118 - HG2 GLU 85 far 0 65 0 - 9.2-18.9 H ALA 43 - HG2 GLU 85 far 0 100 0 - 9.8-20.5 H GLU 85 - HG2 GLU 385 far 0 96 0 - 9.9-91.5 Violated in 1 structures by 0.01 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 0 out of 4 assignments used, quality = 0.00: H SER 111 + QB GLU 85 far 15 99 15 - 2.5-9.4 H GLN 107 + QB GLU 85 far 5 100 5 - 4.1-13.8 H SER 111 + QB GLU 385 far 2 99 3 - 5.0-66.0 HE21 GLN 107 + QB GLU 85 far 0 68 0 - 6.1-16.1 Violated in 19 structures by 2.88 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 2 out of 8 assignments used, quality = 0.84: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.1-2.7 3.3=100 H GLN 82 + QB GLU 85 OK 54 100 58 94 3.5-6.5 1057/2.5=74, ~385=22, 3037/2.5=20, ~1086=19...(12) H GLU 114 - QB GLU 85 far 5 90 5 - 4.7-11.5 H GLN 82 - QB GLU 385 far 2 100 3 - 4.8-71.1 H GLU 114 - QB GLU 385 far 2 90 3 - 3.4-65.6 H LEU 118 - QB GLU 385 far 0 96 0 - 7.7-60.7 H LEU 118 - QB GLU 85 far 0 96 0 - 8.9-16.1 H GLU 85 - QB GLU 385 far 0 65 0 - 9.1-69.5 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 0 out of 4 assignments used, quality = 0.00: H GLU 113 - QB GLU 85 poor 20 100 20 - 4.1-9.9 H GLY 110 - QB GLU 385 far 2 99 3 - 3.6-65.7 H GLU 113 - QB GLU 385 far 2 100 3 - 5.6-67.3 H GLY 110 - QB GLU 85 lone 2 99 23 7 2.7-10.6 2.9/3712=4, 1257/3033=2, 7.3/3738=1 Violated in 18 structures by 2.42 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.9 3.0=100 H GLU 114 - HA GLU 85 far 0 76 0 - 5.2-12.2 H GLN 82 - HA GLU 85 far 0 100 0 - 5.9-8.4 H GLN 82 - HA GLU 385 far 0 100 0 - 6.2-91.9 H GLU 114 - HA GLU 385 far 0 76 0 - 6.3-84.7 H LEU 118 - HA GLU 385 far 0 85 0 - 9.6-79.2 H ALA 43 - HA GLU 85 far 0 99 0 - 9.8-19.0 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 = 0.95: H VAL 88 + HA GLU 85 OK 95 100 95 100 3.3-5.7 372=98, 1121/3151=62, 362/3.6=47, 4.0/3032=39...(18) Violated in 14 structures by 0.41 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.2-2.8 2.9=100 HB3 LEU 89 + HA LEU 86 OK 40 100 43 94 3.3-7.3 1886=52, 1.8/1888=49, 1131/3088=37, 1146/408=33...(10) HB3 LEU 86 - HA LEU 386 far 5 99 5 - 4.6-90.1 HB3 LEU 89 - HA LEU 386 far 2 100 3 - 5.0-87.2 HB3 LEU 62 - HA LEU 86 far 2 87 3 - 3.6-14.8 ?HB3 LEU 73 - HA LEU 86 far 2 85 3 - 4.9-9.9 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 5.2-13.7 HB3 LEU 62 - HA LEU 386 far 0 87 0 - 5.6-83.3 HB3 LEU 65 - HA LEU 386 far 0 89 0 - 7.2-88.9 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 4 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 2.0-3.2 3.1=100 ?HB3 LEU 73 - HB3 LEU 86 far 11 92 13 - 3.6-9.1 QD1 LEU 86 - HB3 LEU 386 far 2 78 3 - 5.1-59.5 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 14 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 - HB3 LEU 86 far 10 100 10 - 3.6-9.1 QG2 VAL 77 - HB3 LEU 86 far 5 100 5 - 4.3-14.0 QG1 VAL 88 - HB3 LEU 86 far 4 83 5 - 4.4-8.4 QD2 LEU 86 - HB3 LEU 386 far 2 100 3 - 4.3-59.2 QG1 VAL 77 - HB3 LEU 86 far 2 90 3 - 3.6-15.1 QG1 VAL 88 - HB3 LEU 386 far 0 83 0 - 5.5-55.1 QG1 VAL 77 - HB3 LEU 386 far 0 90 0 - 6.1-51.9 QQG VAL 104 - HB3 LEU 86 far 0 92 0 - 6.6-13.7 QD2 LEU 118 - HB3 LEU 86 far 0 63 0 - 7.1-17.7 QG2 VAL 77 - HB3 LEU 386 far 0 100 0 - 8.4-53.8 QQG VAL 104 - HB3 LEU 386 far 0 92 0 - 9.6-31.2 QD1 ILE 100 - HB3 LEU 86 far 0 99 0 - 9.7-17.5 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 1 out of 12 assignments used, quality = 0.60: QD1 LEU 87 + QD2 LEU 86 OK 60 99 83 74 1.5-5.8 3.1/3052=16, 3121/2.1=13, 3096/5.0=10, 3123/8.8=10...(19) QD1 LEU 84 - QD2 LEU 86 poor 18 99 28 66 2.7-6.5 8.5/827=18, 8316/2975=16, 3067/8187=14, 816/8.8=13...(9) QD1 LEU 87 - QD2 LEU 386 far 2 99 3 - 3.0-31.2 QD1 LEU 65 - QD2 LEU 86 far 2 99 3 - 3.5-9.6 ?HB3 LEU 73 - QD2 LEU 86 lone 2 96 23 8 1.7-6.9 318/8.8=4, 205/3078=1, 3109/6.9=1, 322/2998=1 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.1-8.2 QD2 LEU 89 - QD2 LEU 386 far 0 99 0 - 4.6-26.6 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 5.3-31.5 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 7.3-15.5 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 7.5-13.1 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 7.5-28.6 Violated in 13 structures by 0.74 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 5 out of 22 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 123 + QD2 LEU 122 OK 43 72 85 71 1.8-5.4 2.5/4039=19, 5.3/3079=14, 4038=14, 4044/5.1=14...(14) HG LEU 87 + QD2 LEU 86 OK 42 100 48 89 1.8-6.1 2.1/3049=50, 3.0/3052=23, 3100/5.0=15, 3054/2.1=15...(19) HB ILE 100 + QD2 LEU 122 OK 37 77 85 57 1.8-14.4 431=12, 431/2.1=9, 429/3.1=8, ~4005=8...(17) HG2 ARG 103 + QD2 LEU 122 OK 21 54 58 68 2.0-11.5 2.5/4008=21, ~4007=14, 4038=11, 2.9/3556=9...(15) HG LEU 87 - QD2 LEU 386 far 5 100 5 - 3.3-59.3 HG2 ARG 103 - QD2 LEU 422 far 1 54 3 - 4.2-58.5 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 4.3-6.7 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 4.4-8.3 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 4.8-11.5 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 5.2-9.2 HG3 PRO 112 - QD2 LEU 386 far 0 97 0 - 5.5-55.1 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 5.7-11.5 HG LEU 86 - QD2 LEU 386 far 0 100 0 - 5.9-58.2 HB ILE 100 - QD2 LEU 422 far 0 77 0 - 6.2-58.7 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 6.3-16.4 HG LEU 84 - QD2 LEU 386 far 0 99 0 - 6.5-56.2 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 6.7-12.0 HB3 GLU 53 - QD2 LEU 122 far 0 58 0 - 8.2-16.7 HG2 ARG 123 - QD2 LEU 422 far 0 72 0 - 9.5-57.0 HB ILE 100 - QD2 LEU 86 far 0 100 0 - 9.7-19.6 HG2 GLN 91 - QD2 LEU 386 far 0 65 0 - 9.9-56.3 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 13 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 HB3 LEU 89 - QD2 LEU 86 far 17 99 18 - 3.7-8.1 ?HB3 LEU 73 - QD2 LEU 86 poor 16 84 50 39 1.7-6.9 3053/2.1=12, 3169/3049=9, 2999/2998=7, 191/193=7...(7) HB3 LEU 86 - QD2 LEU 386 far 2 100 3 - 4.3-59.2 HB3 LEU 89 - QD2 LEU 386 far 2 99 3 - 3.7-54.5 HB3 LEU 93 - QD2 LEU 86 far 2 60 3 - 4.6-12.1 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 5.8-12.2 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 5.8-13.9 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 6.8-51.3 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 7.4-12.8 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 8.6-56.0 HB3 LEU 93 - QD2 LEU 386 far 0 60 0 - 9.5-51.7 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 16 assignments used, quality = 0.51: HB2 LEU 87 + QD2 LEU 86 OK 51 78 68 96 1.5-6.1 3.1/3049=58, 4.0/1105=23, 6.1/827=22, 1092/3077=20...(20) HB VAL 88 - QD2 LEU 86 poor 11 87 25 51 3.8-7.9 1092/3077=14, 3.9/1122=14, 1084/1090=12, 7.4/3049=11...(7) QG GLU 125 - QD2 LEU 122 far 10 78 13 - 3.8-7.7 HG2 PRO 97 - QD2 LEU 122 lone 5 56 65 15 3.2-15.7 ~4007=5, 3386/4010=4, 2.3/3396=3, 3419/3078=3 HB2 LEU 87 - QD2 LEU 386 far 4 78 5 - 3.3-58.0 HG3 GLU 76 - QD2 LEU 86 far 2 81 3 - 4.3-13.8 QB GLN 107 - QD2 LEU 122 far 2 76 3 - 3.6-10.4 HB2 PRO 126 - QD2 LEU 122 far 0 76 0 - 5.2-11.5 HG2 PRO 97 - QD2 LEU 422 far 0 56 0 - 5.4-57.0 QB GLN 107 - QD2 LEU 386 far 0 99 0 - 6.2-30.7 QB GLN 107 - QD2 LEU 86 far 0 99 0 - 6.5-14.7 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 6.8-16.0 QB GLN 107 - QD2 LEU 422 far 0 76 0 - 7.5-39.7 HB VAL 88 - QD2 LEU 386 far 0 87 0 - 7.6-54.8 QG GLU 125 - QD2 LEU 422 far 0 78 0 - 8.4-38.0 HG2 PRO 97 - QD2 LEU 86 far 0 81 0 - 9.7-18.8 Violated in 15 structures by 1.16 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.0-3.2 3.1=100 ?HB3 LEU 73 - QD1 LEU 86 poor 16 84 50 38 1.7-6.6 3051/2.1=13, 1781/3068=10, 191/3081=8, 255/260=7...(7) HB3 LEU 65 - QD1 LEU 86 far 2 98 3 - 4.9-12.7 HB3 LEU 86 - QD1 LEU 386 far 0 100 0 - 5.1-59.5 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.4-8.9 HB3 LEU 89 - QD1 LEU 386 far 0 99 0 - 5.9-53.4 HB3 LEU 93 - QD1 LEU 86 far 0 60 0 - 6.0-13.3 HB3 LEU 62 - QD1 LEU 86 far 0 68 0 - 6.3-14.4 HB3 LEU 62 - QD1 LEU 386 far 0 68 0 - 6.4-50.0 HB3 LEU 65 - QD1 LEU 386 far 0 98 0 - 7.6-54.7 HB3 LEU 93 - QD1 LEU 386 far 0 60 0 - 9.5-50.6 Violated in 0 structures by 0.00 A. Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A): 2 out of 13 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 OK 37 100 43 86 3.3-6.5 3132/3068=24, ~3049=23, 3100/3082=18, ~3052=13...(21) HG LEU 87 - QD1 LEU 386 far 2 100 3 - 1.8-60.0 HB3 ARG 74 - QD1 LEU 86 far 2 95 3 - 3.7-11.2 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 4.4-15.8 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 5.1-8.1 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 5.5-10.8 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 6.2-11.1 HG LEU 86 - QD1 LEU 386 far 0 100 0 - 7.0-59.5 HG3 PRO 112 - QD1 LEU 386 far 0 97 0 - 7.2-53.9 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 7.3-13.1 HG LEU 84 - QD1 LEU 386 far 0 99 0 - 8.3-55.1 HG2 GLN 91 - QD1 LEU 386 far 0 65 0 - 8.6-55.1 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 1 out of 21 assignments used, quality = 0.98: HB2 LEU 86 + QD1 LEU 86 OK 98 99 100 99 1.9-2.7 3.1=81, 342/2.1=63, 2.9/825=31, 3.9/3080=26...(16) QE MET 83 - QD1 LEU 86 poor 19 100 25 75 1.7-6.3 2937/3068=33, 3.3/3056=26, 8130/3062=22, 1636/8.6=17...(7) ?HB3 LEU 73 - QD1 LEU 86 poor 9 26 35 - 1.7-6.6 HG2 ARG 78 - QD1 LEU 86 far 7 100 8 - 4.0-13.1 HB2 ARG 108 - QD1 LEU 86 far 7 99 8 - 1.8-18.2 QE MET 83 - QD1 LEU 386 far 2 100 3 - 4.0-32.9 QB LEU 84 - QD1 LEU 86 far 2 90 3 - 3.6-6.7 HB3 ARG 74 - QD1 LEU 86 far 2 68 3 - 3.7-11.2 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 4.4-15.8 HG3 PRO 109 - QD1 LEU 86 far 0 76 0 - 5.7-16.8 QB LEU 84 - QD1 LEU 386 far 0 90 0 - 5.8-38.0 HG3 PRO 109 - QD1 LEU 386 far 0 76 0 - 6.1-46.4 HB2 LEU 86 - QD1 LEU 386 far 0 99 0 - 6.1-58.7 HB2 ARG 108 - QD1 LEU 386 far 0 99 0 - 6.2-48.1 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 6.2-11.1 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 6.7-12.3 HB2 LEU 62 - QD1 LEU 386 far 0 85 0 - 6.9-49.5 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 7.2-14.8 HB2 LEU 62 - QD1 LEU 86 far 0 85 0 - 7.5-15.4 HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 9.3-56.8 Violated in 1 structures by 0.01 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.76: HG3 MET 83 + QD1 LEU 86 OK 76 99 85 90 2.0-5.5 3.8/3062=57, 2956/3068=50, 1.8/3058=35, 3.3/3055=12...(7) QG GLU 90 - QD1 LEU 86 far 11 89 13 - 4.6-8.1 QG GLU 90 - QD1 LEU 386 far 2 89 3 - 1.8-39.8 HG3 MET 83 - QD1 LEU 386 far 0 99 0 - 6.7-59.9 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 7.3-11.1 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 7.8-12.9 Violated in 10 structures by 0.33 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 1 out of 12 assignments used, quality = 0.85: HG3 GLU 85 + QD1 LEU 86 OK 85 100 90 94 4.0-5.6 3030/2.1=71, 5.8/3080=30, ~3031=29, 1389/6.6=22...(9) HG2 PRO 40 - QD1 LEU 86 far 7 98 8 - 2.1-11.5 HG3 GLU 76 - QD1 LEU 86 far 5 68 8 - 3.7-13.6 HB2 LEU 89 - QD1 LEU 86 far 5 99 5 - 4.4-9.0 HB2 PRO 38 - QD1 LEU 86 far 2 98 3 - 3.5-17.7 HB2 LEU 89 - QD1 LEU 386 far 2 99 3 - 5.3-53.5 HG3 GLU 114 - QD1 LEU 86 far 0 96 0 - 6.6-16.6 HG3 GLU 114 - QD1 LEU 386 far 0 96 0 - 6.7-48.4 HG3 GLU 67 - QD1 LEU 86 far 0 100 0 - 7.9-14.9 HG3 GLU 67 - QD1 LEU 386 far 0 100 0 - 8.1-58.4 HG3 GLU 85 - QD1 LEU 386 far 0 100 0 - 8.8-56.5 HG2 PRO 58 - QD1 LEU 386 far 0 100 0 - 9.7-46.0 Violated in 20 structures by 0.81 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 2 out of 7 assignments used, quality = 0.75: HG2 MET 83 + QD1 LEU 86 OK 61 73 85 98 2.1-5.9 1.8/3056=88, 3.8/3062=68, 2949/3068=39, 3.3/3055=14...(8) HD3 ARG 44 + QD1 LEU 86 OK 35 97 65 55 2.4-10.9 186/3081=43, 1836/260=21 HB2 CYS 69 - QD1 LEU 86 poor 17 87 48 42 3.9-8.4 2561/7.2=15, 2564/7.2=10, 186/3081=8, 2563/6.9=8...(6) HG2 MET 83 - QD1 LEU 386 far 0 73 0 - 6.6-58.7 HB2 CYS 69 - QD1 LEU 386 far 0 87 0 - 6.7-58.9 HB3 ASP 37 - QD1 LEU 86 far 0 83 0 - 7.0-18.0 HB3 PHE 50 - QD1 LEU 86 far 0 100 0 - 8.5-14.0 Violated in 6 structures by 0.07 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.22: HD3 ARG 78 + QD1 LEU 86 OK 22 83 30 88 2.5-14.0 1.8/2809=56, 2801=55, 2812/3062=29, 2802/2.1=7...(6) HA ARG 44 - QD1 LEU 86 far 8 85 10 - 4.7-10.6 QB PRO 40 - QD1 LEU 86 poor 4 90 23 20 1.8-9.8 1567/225=15, 251/260=6 HB3 TRP 72 - QD1 LEU 86 far 2 97 3 - 4.5-8.9 HG2 GLN 64 - QD1 LEU 86 far 0 68 0 - 8.9-16.5 HG2 GLN 64 - QD1 LEU 386 far 0 68 0 - 9.4-53.3 Violated in 20 structures by 5.47 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 8 assignments used, quality = 0.00: HD2 ARG 78 + QD1 LEU 86 poor 19 68 28 - 3.4-13.4 HD2 ARG 66 + QD1 LEU 386 far 3 100 3 - 4.0-54.9 HE2 LYS 80 + QD1 LEU 86 far 2 99 3 - 5.1-12.0 HB2 PHE 92 + QD1 LEU 86 far 2 95 3 - 3.7-11.4 HA CYS 69 + QD1 LEU 86 far 2 65 3 - 5.1-9.4 HD2 ARG 66 + QD1 LEU 86 far 0 100 0 - 8.4-14.6 HA CYS 69 + QD1 LEU 386 far 0 65 0 - 8.8-59.8 HB2 PHE 92 + QD1 LEU 386 far 0 95 0 - 9.2-52.3 Violated in 18 structures by 1.64 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.29: HA LEU 73 + QD1 LEU 86 OK 29 100 35 82 1.8-7.5 1783/3068=61, 2650=37, 1853/3081=11, 2.9/3053=8...(7) HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 6.7-12.1 QD ARG 46 - QD1 LEU 86 far 0 73 0 - 6.9-14.9 HA LEU 73 - QD1 LEU 386 far 0 100 0 - 9.0-57.7 HB2 PHE 50 - QD1 LEU 86 far 0 60 0 - 9.9-15.2 Violated in 18 structures by 2.20 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.82: HA MET 83 + QD1 LEU 86 OK 82 90 95 95 1.7-5.1 1784/3068=51, 2975/2.1=49, 382/3080=41, 3.8/3056=39...(9) HD2 PRO 109 - QD1 LEU 86 far 2 89 3 - 5.0-17.3 HD3 PRO 40 - QD1 LEU 86 far 2 85 3 - 3.9-13.1 HA MET 83 - QD1 LEU 386 far 0 90 0 - 5.9-57.5 HD2 PRO 109 - QD1 LEU 386 far 0 89 0 - 6.0-46.1 Violated in 5 structures by 0.23 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 20 assignments used, quality = 0.99: HB2 LEU 86 + HB3 LEU 86 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 LEU 86 - HB3 LEU 386 far 5 99 5 - 3.7-91.4 QE MET 83 - HB3 LEU 86 far 2 100 3 - 3.8-8.6 HB2 ARG 108 - HB3 LEU 86 far 2 99 3 - 4.4-21.4 ?HB3 LEU 73 - HB3 LEU 86 far 1 26 5 - 3.6-9.1 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.4-7.6 HG3 PRO 109 - HB3 LEU 86 far 0 76 0 - 5.7-19.8 QE MET 83 - HB3 LEU 386 far 0 100 0 - 6.1-58.9 QB LEU 84 - HB3 LEU 386 far 0 90 0 - 6.4-66.5 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 6.4-15.8 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 6.4-13.9 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 7.1-19.8 HB2 LEU 62 - HB3 LEU 86 far 0 85 0 - 7.6-17.0 HG2 ARG 70 - HB3 LEU 86 far 0 65 0 - 7.6-15.3 HB3 ARG 74 - HB3 LEU 86 far 0 68 0 - 7.6-14.8 HB2 LEU 62 - HB3 LEU 386 far 0 85 0 - 8.6-80.5 HB2 ARG 108 - HB3 LEU 386 far 0 99 0 - 9.2-78.7 HG3 PRO 109 - HB3 LEU 386 far 0 76 0 - 9.2-76.6 HB2 LEU 45 - HB3 LEU 86 far 0 90 0 - 9.3-17.9 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 1 out of 11 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.2-3.0 3.0=100 HG LEU 87 - HB3 LEU 86 poor 20 97 23 90 3.8-7.3 3100/3083=26, 3132/3065=19, ~3049=17, ~3114=17...(20) HG LEU 87 - HB3 LEU 386 far 5 97 5 - 1.9-92.5 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 4.8-11.9 HG LEU 86 - HB3 LEU 386 far 0 95 0 - 5.4-91.1 HG3 PRO 112 - HB3 LEU 386 far 0 100 0 - 5.4-85.6 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 7.1-19.8 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 7.2-9.9 HB3 ARG 74 - HB3 LEU 86 far 0 81 0 - 7.6-14.8 HG LEU 84 - HB3 LEU 386 far 0 100 0 - 8.0-87.0 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.74: QD2 LEU 73 + HB3 LEU 86 OK 74 83 90 99 1.8-5.9 3068/3.1=62, 3066/3.0=43, 1101/3.9=41, 198/191=39...(18) QD2 LEU 73 - HB3 LEU 386 far 0 83 0 - 5.9-58.3 Violated in 17 structures by 0.72 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HG LEU 86 OK 97 100 98 100 1.4-5.6 3068/2.1=98, 1101/3075=61, 3065/3.0=55, 1102/3076=46...(20) QD2 LEU 73 - HG LEU 386 far 0 100 0 - 7.5-58.4 Violated in 4 structures by 0.15 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + QD1 LEU 84 OK 95 100 95 100 1.7-5.2 2.1/2997=84, 2938/2.3=48, 2973/8316=43, 2937/1636=38...(37) QD2 LEU 73 - QD1 LEU 384 far 5 100 5 - 3.4-29.6 Violated in 6 structures by 0.26 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + QD1 LEU 86 OK 96 100 100 96 1.7-3.9 1783/3061=33, 3066/2.1=30, 1784/3062=27, 1101/3080=25...(22) QD2 LEU 73 - QD1 LEU 386 far 0 100 0 - 5.9-32.9 Violated in 11 structures by 0.23 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 10 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 73 - HB2 LEU 86 far 6 81 8 - 3.3-9.3 HB3 LEU 86 - HB2 LEU 386 far 4 73 5 - 3.7-91.4 HB3 LEU 89 - HB2 LEU 86 far 2 60 3 - 4.1-8.9 HB3 LEU 89 - HB2 LEU 386 far 0 60 0 - 6.7-86.2 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 7.0-14.8 HB3 LEU 93 - HB2 LEU 86 far 0 99 0 - 8.3-14.9 HB3 LEU 65 - HB2 LEU 386 far 0 95 0 - 9.4-87.9 HB3 LEU 45 - HB2 LEU 86 far 0 63 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.7 3.9=100 H LEU 86 - HB3 LEU 386 far 5 100 5 - 4.5-89.5 HD1 TRP 72 - HB3 LEU 86 far 5 90 5 - 2.9-9.8 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 6.3-11.0 HZ PHE 47 - HB3 LEU 386 far 0 95 0 - 8.3-90.8 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 2 out of 7 assignments used, quality = 0.99: HH2 TRP 72 + HB3 LEU 86 OK 97 97 100 100 1.6-6.1 2.5/191=72, 207/3065=59, ~138=42, ~3081=41...(18) HZ2 TRP 72 + HB3 LEU 86 OK 78 78 100 100 2.7-5.5 191=65, 138/2.9=52, 198/3065=48, 194/3.1=45...(19) HH2 TRP 72 - HB3 LEU 386 far 2 97 3 - 6.1-89.1 QE PHE 47 - HB3 LEU 86 far 2 87 3 - 6.3-9.5 HZ2 TRP 72 - HB3 LEU 386 far 0 78 0 - 8.0-88.2 QE PHE 47 - HB3 LEU 386 far 0 87 0 - 8.3-70.0 H GLU 67 - HB3 LEU 86 far 0 100 0 - 8.3-15.0 Violated in 1 structures by 0.01 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.3-3.7 3.9=100 HD1 TRP 72 - HB2 LEU 86 far 4 76 5 - 4.6-10.6 H LEU 86 - HB2 LEU 386 far 2 97 3 - 5.2-90.7 HZ PHE 47 - HB2 LEU 86 far 2 83 3 - 5.0-10.5 HZ PHE 47 - HB2 LEU 386 far 0 83 0 - 8.6-91.9 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 2 out of 7 assignments used, quality = 0.98: HZ2 TRP 72 + HB2 LEU 86 OK 91 93 98 100 1.9-6.5 191/1.8=75, 138/2.9=67, 194/3.1=56, 193/3.1=56...(22) HH2 TRP 72 + HB2 LEU 86 OK 81 85 95 100 1.7-6.2 ~191=56, ~138=45, 3072/1.8=45, ~3081=44...(21) QE PHE 47 - HB2 LEU 86 far 2 97 3 - 5.0-9.5 HH2 TRP 72 - HB2 LEU 386 far 0 85 0 - 7.0-88.3 HZ2 TRP 72 - HB2 LEU 386 far 0 93 0 - 8.0-87.2 QE PHE 47 - HB2 LEU 386 far 0 97 0 - 8.3-71.1 H GLU 67 - HB2 LEU 86 far 0 98 0 - 9.0-15.2 Violated in 3 structures by 0.04 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 1.7-4.0 3077/2.1=65, 1099/2.1=62, 3.9/342=50, 3.0/337=43...(22) HD1 TRP 72 - HG LEU 86 far 2 90 3 - 4.1-9.8 HZ PHE 47 - HG LEU 86 far 0 95 0 - 5.1-12.2 H LEU 86 - HG LEU 386 far 0 100 0 - 6.1-88.3 Violated in 7 structures by 0.11 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 2.1-5.3 359/3075=75, 3084/342=71, 3082/2.1=64, 3083/3.0=64...(18) H LEU 87 - HG LEU 386 far 5 100 5 - 4.5-88.7 H ARG 46 - HG LEU 86 far 0 63 0 - 9.1-15.8 Violated in 4 structures by 0.15 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 0.9-4.3 1098=70, 3075/2.1=70, 3.0/827=69, 1099/2.1=65...(26) HD1 TRP 72 - QD2 LEU 86 far 9 90 10 - 4.2-8.1 HZ PHE 47 - QD2 LEU 86 far 5 95 5 - 5.0-9.0 H LEU 86 - QD2 LEU 386 far 0 100 0 - 5.5-58.2 HZ PHE 47 - QD2 LEU 386 far 0 95 0 - 8.1-59.3 Violated in 3 structures by 0.08 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 4 out of 13 assignments used, quality = 0.99: HZ2 TRP 72 + QD2 LEU 86 OK 88 93 95 100 1.7-5.0 193=64, 194/2.1=50, 191/3.1=47, 138/4.0=37...(20) HH2 TRP 72 + QD2 LEU 86 OK 79 85 95 98 1.9-5.5 2.5/193=48, 205/3049=37, ~3081=36, ~194=31...(16) H ILE 100 + QD2 LEU 122 OK 37 63 80 73 3.5-14.3 3994/2.1=23, ~4005=20, 1963/4008=13, 3.0/425=13...(16) H ARG 103 + QD2 LEU 122 OK 32 54 80 74 3.3-10.8 3994/2.1=24, 5.3/4008=21, 4.0/3556=15, 4.0/3543=12...(15) QE PHE 47 - QD2 LEU 86 far 17 97 18 - 5.0-8.0 HH2 TRP 72 - QD2 LEU 386 far 0 85 0 - 6.0-56.4 H ARG 103 - QD2 LEU 422 far 0 54 0 - 6.1-56.8 H ILE 100 - QD2 LEU 422 far 0 63 0 - 6.8-58.2 HZ2 TRP 72 - QD2 LEU 386 far 0 93 0 - 7.8-55.7 H GLU 67 - QD2 LEU 86 far 0 98 0 - 7.9-12.3 QE PHE 47 - QD2 LEU 386 far 0 97 0 - 8.0-42.0 H GLU 67 - QD2 LEU 386 far 0 98 0 - 8.6-57.0 H ARG 103 - QD2 LEU 86 far 0 78 0 - 9.4-19.7 Violated in 1 structures by 0.02 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 1 out of 10 assignments used, quality = 0.61: H ARG 124 + QD2 LEU 122 OK 61 78 95 82 1.9-4.5 1337/2.1=28, 609/5.1=27, 4.0/4039=20, 3.6/934=14...(13) H LEU 73 - QD2 LEU 86 far 14 97 15 - 3.6-8.8 H ARG 78 - QD2 LEU 86 far 9 73 13 - 2.4-11.8 H ARG 108 - QD2 LEU 122 far 0 68 0 - 5.9-13.7 H ARG 108 - QD2 LEU 86 far 0 93 0 - 6.0-15.8 H ARG 108 - QD2 LEU 386 far 0 93 0 - 6.6-48.6 H CYS 49 - QD2 LEU 86 far 0 71 0 - 7.9-13.9 H ARG 108 - QD2 LEU 422 far 0 68 0 - 8.4-55.5 H LEU 73 - QD2 LEU 386 far 0 97 0 - 8.6-56.1 H ARG 78 - QD2 LEU 386 far 0 73 0 - 8.9-55.6 Violated in 18 structures by 0.41 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.8-4.1 1099=97, 3075/2.1=74, 3077/2.1=72, 3.0/825=53...(27) HD1 TRP 72 - QD1 LEU 86 far 14 90 15 - 2.8-7.8 HZ PHE 47 - QD1 LEU 86 far 2 95 3 - 4.3-9.8 H LEU 86 - QD1 LEU 386 far 0 100 0 - 5.9-57.1 HZ PHE 47 - QD1 LEU 386 far 0 95 0 - 8.9-58.1 Violated in 6 structures by 0.07 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 5 assignments used, quality = 0.98: HZ2 TRP 72 + QD1 LEU 86 OK 98 98 100 100 1.9-4.8 198/3068=74, 193/2.1=63, 191/3.1=61, 194=52...(25) H TRP 72 - QD1 LEU 86 far 10 97 10 - 5.6-9.3 QE PHE 47 - QD1 LEU 86 far 7 95 8 - 4.3-9.1 QE PHE 47 - QD1 LEU 386 far 0 95 0 - 8.0-40.9 HZ2 TRP 72 - QD1 LEU 386 far 0 98 0 - 8.5-58.0 Violated in 1 structures by 0.01 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 1.6-4.9 5.0=93, 3076/2.1=84, 359/3080=81, 3084/3.1=77...(22) H LEU 87 - QD1 LEU 386 far 5 100 5 - 4.9-57.4 H ARG 46 - QD1 LEU 86 far 0 63 0 - 7.8-14.3 Violated in 2 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.4-4.3 4.6=91, 3084/1.8=84, 359/3.9=68, 3076/3.0=63...(19) H LEU 87 - HB3 LEU 386 far 5 100 5 - 3.3-89.9 H ARG 46 - HB3 LEU 86 far 0 63 0 - 8.5-16.7 Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.6-4.3 4.6=76, 3083/1.8=70, 359/3.9=62, 3076/342=58...(20) H LEU 87 - HB2 LEU 386 far 5 100 5 - 4.1-91.1 H ARG 46 - HB2 LEU 86 far 0 63 0 - 7.9-17.7 Violated in 5 structures by 0.03 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 7 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.8-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 10 98 10 - 3.7-7.1 QE PHE 47 - HA LEU 86 far 0 95 0 - 6.3-9.4 H ILE 100 - HA ARG 103 far 0 67 0 - 6.7-8.0 QE PHE 47 - HA LEU 386 far 0 95 0 - 7.7-71.6 HZ2 TRP 72 - HA LEU 386 far 0 98 0 - 8.0-85.9 H TRP 72 - HA LEU 86 far 0 97 0 - 8.1-12.3 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 5 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HD1 TRP 72 - HA LEU 86 far 2 90 3 - 5.3-11.5 HZ PHE 47 - HA LEU 86 far 0 95 0 - 6.1-9.6 H LEU 86 - HA LEU 386 far 0 100 0 - 6.7-91.7 HZ PHE 47 - HA LEU 386 far 0 95 0 - 7.5-93.0 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 1 out of 8 assignments used, quality = 0.66: H GLU 90 + HA LEU 86 OK 66 73 93 98 4.2-6.5 408=69, 412/3088=49, 4.6/1886=43, 4.6/1888=42...(9) H ALA 117 - HA LEU 386 far 2 97 3 - 4.8-78.1 H GLU 90 - HA LEU 386 far 2 73 3 - 5.8-89.3 H VAL 77 - HA LEU 86 far 0 97 0 - 7.4-15.7 H GLY 94 - HA LEU 86 far 0 100 0 - 7.5-12.1 H ALA 117 - HA LEU 86 far 0 97 0 - 7.9-19.4 H ALA 61 - HA LEU 86 far 0 87 0 - 8.7-19.7 H GLY 94 - HA ARG 103 far 0 68 0 - 9.8-14.6 Violated in 18 structures by 0.57 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 11 assignments used, quality = 0.54: H LEU 89 + HA LEU 86 OK 54 97 58 98 3.3-6.8 366/3.6=53, 1131/1886=53, 404/408=51, 3.9/1888=50...(9) H LEU 89 - HA LEU 386 far 2 97 3 - 5.8-88.1 H ALA 116 - HA LEU 86 far 2 95 3 - 5.3-16.7 H ALA 116 - HA LEU 386 far 2 95 3 - 5.5-80.4 H GLN 101 - HA ARG 103 far 0 47 0 - 6.7-7.4 H GLY 127 - HA ARG 103 far 0 34 0 - 6.9-21.8 H GLY 127 - HA ARG 403 far 0 34 0 - 7.2-76.8 H SER 79 - HA LEU 86 far 0 78 0 - 7.8-13.8 H LEU 68 - HA LEU 86 far 0 99 0 - 8.5-13.8 H GLN 59 - HA LEU 86 far 0 60 0 - 8.6-19.8 H GLN 59 - HA LEU 386 far 0 60 0 - 9.7-79.7 Violated in 20 structures by 1.55 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 2 out of 4 assignments used, quality = 0.70: HZ3 TRP 72 + QD2 LEU 87 OK 54 78 70 98 1.6-6.9 2.4/204=59, 215=45, 218/3134=34, ~3094=32...(11) HE3 TRP 72 + QD2 LEU 87 OK 34 99 38 93 1.7-7.9 211/3134=43, 2.5/215=40, 4.3/204=36, 3094/2.1=31...(9) HZ3 TRP 72 - QD2 LEU 387 far 4 78 5 - 3.9-58.3 HE3 TRP 72 - QD2 LEU 387 far 0 99 0 - 5.6-57.5 Violated in 15 structures by 0.95 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 2 out of 6 assignments used, quality = 0.85: HH2 TRP 72 + QD2 LEU 87 OK 74 100 75 99 2.4-6.3 204=79, 205/2.1=41, 120/847=38, 2.5/192=36...(17) QE PHE 47 + QD2 LEU 87 OK 43 65 80 83 2.2-7.5 ~296=20, 402/3092=16, 318/2.1=13, 314/3.1=12...(17) HH2 TRP 72 - QD2 LEU 387 far 5 100 5 - 3.6-58.2 H GLU 67 - QD2 LEU 87 far 5 99 5 - 3.3-10.7 QE PHE 47 - QD2 LEU 387 far 0 65 0 - 6.0-42.0 H GLU 67 - QD2 LEU 387 far 0 99 0 - 8.6-57.1 Violated in 7 structures by 0.23 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + QD2 LEU 87 OK 97 97 100 100 1.2-4.1 1106=89, 2.9/847=63, 3096/2.1=61, 3100/2.1=60...(25) H LEU 87 - QD2 LEU 387 far 5 97 5 - 3.8-58.5 Violated in 2 structures by 0.03 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.94: H GLU 90 + QD2 LEU 87 OK 94 100 95 99 3.0-6.3 407/847=75, 405/3093=53, 408/6.4=37, 8205/6.6=36...(11) H GLU 90 - QD2 LEU 387 far 2 100 3 - 6.5-56.1 H ALA 117 - QD2 LEU 387 far 0 87 0 - 6.5-47.0 H ALA 63 - QD2 LEU 87 far 0 93 0 - 7.2-13.3 H HIS 51 - QD2 LEU 87 far 0 89 0 - 9.1-15.8 H ALA 63 - QD2 LEU 387 far 0 93 0 - 9.9-52.7 Violated in 10 structures by 0.38 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 1.2-4.3 3.6/847=74, 3098/2.1=69, 1119/3.1=68, 364/1106=68...(24) H VAL 88 - QD2 LEU 387 far 2 97 3 - 5.5-57.4 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 2 assignments used, quality = 0.45: HE3 TRP 72 + QD1 LEU 87 OK 45 57 83 95 1.4-9.1 4.3/205=44, ~215=33, 211/3133=32, ~3089=32...(11) HE3 TRP 72 - QD1 LEU 387 far 3 57 5 - 4.8-56.4 Violated in 15 structures by 1.05 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 8 assignments used, quality = 0.99: HH2 TRP 72 + QD1 LEU 87 OK 90 97 93 100 2.2-7.5 205=80, 204/2.1=72, 207/3133=55, 120/4.0=55...(20) HZ2 TRP 72 + QD1 LEU 87 OK 72 76 95 100 1.4-8.6 2.5/205=63, 192/2.1=48, ~204=44, 198/3133=44...(24) QE PHE 47 + QD1 LEU 87 OK 71 85 85 98 1.9-9.4 ~296=36, 3090/2.1=33, 2.2/8274=32, 314/3.1=26...(25) H GLU 67 - QD1 LEU 87 far 8 100 8 - 4.3-12.6 HH2 TRP 72 - QD1 LEU 387 far 5 97 5 - 3.6-57.2 HZ2 TRP 72 - QD1 LEU 387 far 4 76 5 - 3.1-56.4 QE PHE 47 - QD1 LEU 387 far 2 85 3 - 4.9-40.2 H GLU 67 - QD1 LEU 387 far 0 100 0 - 7.0-55.2 Violated in 1 structures by 0.19 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.4-3.8 1106/2.1=73, 1104=70, 3100/2.1=69, 2.9/348=58...(25) H LEU 87 - QD1 LEU 387 far 0 100 0 - 5.6-56.5 H ARG 46 - QD1 LEU 87 far 0 60 0 - 6.2-14.8 H ARG 46 - QD1 LEU 387 far 0 60 0 - 9.0-55.1 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 1 out of 7 assignments used, quality = 0.86: H LEU 84 + QD1 LEU 87 OK 86 89 98 100 2.8-5.9 3.0/3123=87, ~3124=49, 3.1/3117=45, ~3128=44...(23) H ARG 78 - QD1 LEU 387 far 2 100 3 - 4.0-55.2 H CYS 49 - QD1 LEU 87 far 2 100 3 - 6.2-15.5 H LEU 84 - QD1 LEU 387 far 2 89 3 - 5.6-55.8 H ARG 78 - QD1 LEU 87 far 0 100 0 - 6.7-11.4 H ARG 108 - QD1 LEU 87 far 0 93 0 - 7.4-18.2 H CYS 49 - QD1 LEU 387 far 0 100 0 - 9.9-57.9 Violated in 8 structures by 0.25 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 1.4-4.3 3093/2.1=79, 5.0=77, 1119/3.1=73, 364/3096=70...(27) H VAL 88 - QD1 LEU 387 far 0 97 0 - 7.3-55.5 Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 3 out of 6 assignments used, quality = 0.94: H LEU 86 + HG LEU 87 OK 80 100 80 100 3.4-6.6 1097/2.1=67, 359/3100=66, 1101/3132=47, 377/3.7=44...(18) HZ PHE 47 + HG LEU 87 OK 50 92 55 98 1.5-10.0 296=61, 321/5.5=31, 290/3.0=29, 288/3.0=28...(16) HD1 TRP 72 + HG LEU 87 OK 45 87 63 84 3.4-13.0 227/3132=40, ~252=32, 2.6/264=16, 8274/2.1=11...(13) H LEU 86 - HG LEU 387 far 2 100 3 - 4.0-89.6 HZ PHE 47 - HG LEU 387 far 0 92 0 - 6.3-91.1 HD1 TRP 72 - HG LEU 387 far 0 87 0 - 8.1-87.0 Violated in 4 structures by 0.06 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 1.7-4.3 1106/2.1=72, 3096/2.1=69, 1110/3.0=43, 2.9/347=41...(24) H LEU 87 - HG LEU 387 far 2 100 3 - 4.8-90.1 H ARG 46 - HG LEU 87 far 0 60 0 - 6.7-16.9 Violated in 7 structures by 0.09 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 1 assignment used, quality = 0.00: H GLU 114 + HG LEU 87 far 0 95 0 - 9.1-15.6 Violated in 20 structures by 8.34 A. Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 1.5-4.8 3093/2.1=88, 3098/2.1=85, 1119/3.0=84, 364/3100=80...(22) H VAL 88 - HG LEU 387 far 0 97 0 - 6.7-88.9 Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 3 out of 6 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 87 OK 100 100 100 100 4.9-6.2 359/4.0=79, 1097/3.1=72, 377/3.0=64, 362/4.2=61...(15) HZ PHE 47 + HB3 LEU 87 OK 76 92 83 100 2.1-11.4 321/4.2=55, 296/3.0=53, 3153/5.8=48, 2.2/314=42...(14) HD1 TRP 72 + HB3 LEU 87 OK 37 87 48 89 2.5-14.5 ~252=55, ~250=39, 3099/3.0=20, 3105/1.8=15...(8) H LEU 86 - HB3 LEU 387 far 5 100 5 - 4.4-87.9 HZ PHE 47 - HB3 LEU 387 far 5 92 5 - 5.4-89.3 HD1 TRP 72 - HB3 LEU 387 far 0 87 0 - 7.1-85.2 Violated in 6 structures by 0.09 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 2.4-4.5 4.2=100 H VAL 88 - HB3 LEU 387 far 0 100 0 - 7.3-87.1 Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 4.79 A): 3 out of 6 assignments used, quality = 0.99: H LEU 86 + HB2 LEU 87 OK 96 96 100 100 3.7-5.6 359/4.0=72, 1097/3.1=65, 377/3.0=58, 1092=57...(20) HZ PHE 47 + HB2 LEU 87 OK 58 78 75 99 1.9-11.4 321/4.2=44, 296/3.0=43, 3153/5.8=43, 290=34...(16) HD1 TRP 72 + HB2 LEU 87 OK 33 71 58 81 2.8-14.5 2.6/252=40, ~250=36, 3099/3.0=19, ~264=13...(8) HZ PHE 47 - HB2 LEU 387 far 4 78 5 - 4.5-89.4 H LEU 86 - HB2 LEU 387 far 2 96 3 - 6.2-88.0 HD1 TRP 72 - HB2 LEU 387 far 0 71 0 - 6.4-84.3 Violated in 4 structures by 0.07 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + HB2 LEU 87 OK 97 97 100 100 2.0-3.5 4.0=100 H LEU 87 - HB2 LEU 387 far 0 97 0 - 7.1-88.5 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 2 assignments used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 1.6-4.1 4.2=100 H VAL 88 - HB2 LEU 387 far 0 100 0 - 8.9-87.2 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 2 assignments used, quality = 0.97: H LEU 87 + HB3 LEU 87 OK 97 97 100 100 3.2-3.8 4.0=100 H LEU 87 - HB3 LEU 387 far 2 97 3 - 5.4-88.4 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 11 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 46 100 50 92 1.8-5.9 2997/3110=29, 8312/8280=27, 3067/3134=25, 2.3/3114=23...(20) ?HB3 LEU 73 - QD2 LEU 87 poor 12 95 30 44 2.6-7.3 1932/3134=15, 1918/3110=13, 318/3124=7, 205/204=6...(9) QD1 LEU 65 - QD2 LEU 87 far 7 96 8 - 3.3-8.5 QD1 LEU 87 - QD2 LEU 387 far 2 100 3 - 3.6-32.7 ?HB3 LEU 73 - QD2 LEU 387 far 2 95 3 - 3.6-59.4 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 4.7-11.5 QD1 LEU 84 - QD2 LEU 387 far 0 100 0 - 5.2-31.4 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 5.2-8.0 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 5.4-26.5 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 7.1-28.6 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 8 assignments used, quality = 0.96: QD1 LEU 73 + QD2 LEU 87 OK 96 99 98 99 1.5-4.5 2.1/3134=57, 3115/2.1=56, ~3133=28, 3125/2.1=26...(29) HB3 ARG 44 - QD2 LEU 87 poor 16 81 55 35 1.8-9.4 3115/2.1=7, 206/204=7, 3125/2.1=7, 195/192=6...(8) ?HB3 LEU 73 - QD2 LEU 87 poor 7 39 53 36 2.6-7.3 1777/3134=15, 2940/3124=8, 3115/2.1=7, 2939/3114=4...(8) QD1 LEU 73 - QD2 LEU 387 far 5 99 5 - 1.6-33.3 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 4.7-9.1 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 6.7-27.1 HB3 ARG 44 - QD2 LEU 387 far 0 81 0 - 7.6-55.1 Violated in 9 structures by 0.36 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 3 out of 13 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 59 100 63 94 1.5-7.1 3066/3134=26, ~3049=26, 3076/1106=24, 3075/1097=24...(20) HG LEU 84 + QD2 LEU 87 OK 24 92 30 85 2.5-7.3 2.5/3114=30, 3.7/3124=27, 2993/3110=25, 2.1/3109=21...(12) HG3 PRO 112 - QD2 LEU 87 far 7 87 8 - 3.4-9.3 HG LEU 86 - QD2 LEU 387 far 5 100 5 - 3.2-59.9 HG LEU 87 - QD2 LEU 387 far 5 100 5 - 3.5-61.1 QB ARG 48 - QD2 LEU 87 far 4 81 5 - 4.2-11.2 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 5.1-13.4 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 6.9-55.1 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 7.0-11.9 HG LEU 84 - QD2 LEU 387 far 0 92 0 - 7.2-56.2 HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 8.9-56.9 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 9.6-40.1 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 HB VAL 88 + QD2 LEU 87 OK 40 100 48 84 2.0-7.0 3160/3093=33, 3122/2.1=21, 1110/1106=16, 6.6/847=15...(14) HB2 LEU 87 - QD2 LEU 387 far 0 100 0 - 5.0-58.9 HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 6.9-13.9 HB VAL 88 - QD2 LEU 387 far 0 100 0 - 7.3-54.8 QB GLN 107 - QD2 LEU 87 far 0 65 0 - 8.2-16.8 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 2 out of 24 assignments used, quality = 0.84: QB LEU 84 + QD2 LEU 87 OK 67 100 68 99 1.7-5.4 2.5/3124=37, 3117/2.1=31, 2938/3134=29, 3011/3091=26...(28) HB2 LEU 86 + QD2 LEU 87 OK 52 98 60 89 2.2-6.4 3084/1106=27, 3.9/1097=23, 3117/2.1=22, 342/3111=17...(19) QE MET 83 - QD2 LEU 87 poor 17 87 20 - 3.4-7.3 ?HB3 LEU 73 - QD2 LEU 87 poor 15 28 53 - 2.6-7.3 HB2 LEU 86 - QD2 LEU 387 far 5 98 5 - 2.3-59.7 QB ARG 48 - QD2 LEU 87 far 3 65 5 - 4.2-11.2 HG2 ARG 70 - QD2 LEU 87 far 2 97 3 - 3.2-9.9 QE MET 83 - QD2 LEU 387 far 2 87 3 - 4.3-32.9 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 4.6-9.3 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 5.5-10.5 QB LEU 84 - QD2 LEU 387 far 0 100 0 - 6.0-39.0 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 6.0-13.2 HG2 ARG 70 - QD2 LEU 387 far 0 97 0 - 6.6-58.0 HB2 ARG 108 - QD2 LEU 87 far 0 99 0 - 6.8-17.4 HG3 PRO 109 - QD2 LEU 87 far 0 99 0 - 7.6-15.7 HG2 ARG 78 - QD2 LEU 387 far 0 95 0 - 7.6-57.7 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 7.7-14.4 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 7.9-13.1 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 8.0-52.6 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 8.4-45.0 HG3 PRO 109 - QD2 LEU 387 far 0 99 0 - 8.9-47.7 HB2 LEU 62 - QD2 LEU 387 far 0 100 0 - 9.0-50.8 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 9.6-40.1 Violated in 10 structures by 0.26 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 8 assignments used, quality = 0.92: QD1 LEU 73 + QD1 LEU 87 OK 92 99 95 98 1.4-5.3 3110/2.1=45, 2.1/3133=41, 1918=33, ~3134=26...(29) HB3 ARG 44 - QD1 LEU 87 poor 12 81 55 26 2.2-11.3 3110/2.1=7, 3125/2.1=6, 206/205=5, 3130/3.1=5...(7) ?HB3 LEU 73 - QD1 LEU 87 poor 9 39 65 35 1.8-7.8 1777/3133=12, 2940/3123=8, 1081/3097=5, 3110/2.1=5...(10) QD1 LEU 73 - QD1 LEU 387 far 5 99 5 - 1.8-31.6 QD2 LEU 62 - QD1 LEU 87 far 2 96 3 - 3.9-9.3 ?HB3 LEU 73 - QD1 LEU 387 far 2 39 5 - 1.9-58.4 HB3 ARG 44 - QD1 LEU 387 far 0 81 0 - 6.3-54.1 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 7.0-25.5 Violated in 6 structures by 0.27 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 87 OK 41 100 63 65 1.8-7.8 1895/3115=24, 1894/3133=23, 1933=18, 204/205=9...(11) ?HB3 LEU 73 - QD1 LEU 387 far 5 100 5 - 1.9-58.4 QD2 LEU 87 - QD1 LEU 387 far 5 100 5 - 3.6-32.7 HG LEU 65 - QD1 LEU 87 far 2 63 3 - 3.6-13.6 HG LEU 65 - QD1 LEU 387 far 0 63 0 - 8.6-54.1 QG2 VAL 119 - QD1 LEU 87 far 0 78 0 - 9.1-15.9 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 3 out of 24 assignments used, quality = 0.94: QB LEU 84 + QD1 LEU 87 OK 82 100 83 99 1.9-5.1 2.5/3123=51, 322=38, 3114/2.1=36, 2938/3133=27...(33) HB2 LEU 86 + QD1 LEU 87 OK 59 98 65 92 1.8-6.3 3.1/3049=44, 3114/2.1=28, 3084/3096=27, 6.1/348=13...(22) QE MET 83 + QD1 LEU 87 OK 21 87 33 76 2.2-7.0 1635/3115=30, 2937/3133=27, 1647/3097=12, 316/3123=10...(13) HG2 ARG 70 - QD1 LEU 87 far 7 97 8 - 3.4-10.0 HB2 LEU 86 - QD1 LEU 387 far 2 98 3 - 3.2-58.5 ?HB3 LEU 73 - QD1 LEU 387 far 1 28 5 - 1.9-58.4 HG2 ARG 70 - QD1 LEU 387 far 0 97 0 - 4.7-56.0 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 5.0-9.3 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 5.1-9.5 HG2 ARG 78 - QD1 LEU 387 far 0 95 0 - 5.2-57.2 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 5.5-12.7 QE MET 83 - QD1 LEU 387 far 0 87 0 - 5.6-32.1 HG3 PRO 109 - QD1 LEU 87 far 0 99 0 - 6.1-16.8 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 6.1-14.9 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 6.3-12.3 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 6.8-13.5 QB LEU 84 - QD1 LEU 387 far 0 100 0 - 6.8-37.2 HB2 ARG 108 - QD1 LEU 87 far 0 99 0 - 7.0-18.2 QD LYS 80 - QD1 LEU 387 far 0 93 0 - 8.4-43.2 QB ARG 48 - QD1 LEU 387 far 0 65 0 - 8.8-39.1 HG3 PRO 109 - QD1 LEU 387 far 0 99 0 - 9.3-47.3 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 9.4-48.9 HG LEU 89 - QD1 LEU 387 far 0 73 0 - 9.5-51.0 Violated in 9 structures by 0.17 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 3 out of 13 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD1 LEU 87 OK 76 100 80 95 1.3-7.3 2.1/3049=60, 3066/3133=25, 3076/3096=24, 3111/2.1=21...(20) HG LEU 84 + QD1 LEU 87 OK 32 92 40 88 2.6-6.9 3.7/3123=36, 2993/3115=28, 2.5/322=22, 2992=20...(14) HG3 PRO 112 - QD1 LEU 87 far 7 87 8 - 3.5-9.3 HG LEU 86 - QD1 LEU 387 far 5 100 5 - 3.1-58.6 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 5.5-12.7 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 5.7-15.2 HG LEU 87 - QD1 LEU 387 far 0 100 0 - 5.8-59.2 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 6.2-11.8 HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 7.3-55.4 HG LEU 84 - QD1 LEU 387 far 0 92 0 - 8.2-54.2 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 8.6-53.1 QB ARG 48 - QD1 LEU 387 far 0 81 0 - 8.8-39.1 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 5 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 1.9-3.2 3.1=100 HB VAL 88 + QD1 LEU 87 OK 44 97 55 83 2.0-6.4 3.9/3098=30, 3113/2.1=18, 1084/1091=17, 1110/3096=14...(16) HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 6.6-15.5 HB2 LEU 87 - QD1 LEU 387 far 0 99 0 - 7.2-57.0 HB VAL 88 - QD1 LEU 387 far 0 97 0 - 8.8-52.8 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 9 assignments used, quality = 0.99: HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 1.5-3.9 3124/2.1=49, 318=44, 3128/2.1=39, 2.5/3117=33...(25) HA2 GLY 94 - QD1 LEU 87 far 2 100 3 - 4.6-12.1 HA LEU 93 - QD1 LEU 87 far 2 99 3 - 4.7-12.0 HA LEU 62 - QD1 LEU 87 far 2 81 3 - 4.7-12.7 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 5.3-13.7 HA3 GLY 94 - QD1 LEU 87 far 0 63 0 - 5.3-13.3 HA LEU 84 - QD1 LEU 387 far 0 100 0 - 6.3-56.1 HA LEU 45 - QD1 LEU 387 far 0 100 0 - 8.9-54.3 HA LEU 62 - QD1 LEU 387 far 0 81 0 - 9.7-51.1 Violated in 3 structures by 0.06 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 8 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 1.2-4.4 3123/2.1=86, 3128/2.1=60, 2.5/3114=48, 3017/3091=47...(26) HA LEU 45 - QD2 LEU 87 far 10 100 10 - 5.0-11.8 HA LEU 84 - QD2 LEU 387 far 5 100 5 - 5.0-58.1 HA2 GLY 94 - QD2 LEU 87 far 0 100 0 - 6.0-12.8 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 6.0-11.8 HA LEU 93 - QD2 LEU 87 far 0 99 0 - 7.0-12.8 HA3 GLY 94 - QD2 LEU 87 far 0 63 0 - 7.1-13.4 HA LEU 62 - QD2 LEU 387 far 0 81 0 - 8.9-53.0 Violated in 6 structures by 0.09 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + HG LEU 87 OK 97 99 98 100 2.0-5.4 3115/2.1=81, 3110/2.1=78, 2.1/3132=74, ~3134=63...(28) HB3 ARG 44 + HG LEU 87 OK 26 81 63 51 1.8-13.3 3130/3.0=15, 3110/2.1=13, 3115/2.1=10, 1103/3100=9...(9) ?HB3 LEU 73 - HG LEU 87 poor 13 39 35 - 3.5-8.7 QD1 LEU 73 - HG LEU 387 far 5 99 5 - 3.5-59.9 QD2 LEU 62 - HG LEU 87 far 5 96 5 - 5.2-10.4 ?HB3 LEU 73 - HG LEU 387 far 2 39 5 - 4.6-91.3 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 7.1-52.5 HB3 ARG 44 - HG LEU 387 far 0 81 0 - 9.8-86.1 Violated in 1 structures by 0.16 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 + HG LEU 87 OK 22 100 23 96 3.4-7.5 8312/8278=44, 3067/3132=27, 2997/3125=24, 4.0/3128=24...(21) ?HB3 LEU 73 - HG LEU 87 far 17 95 18 - 3.5-8.7 QD1 LEU 65 - HG LEU 87 far 7 96 8 - 3.5-10.3 ?HB3 LEU 73 - HG LEU 387 far 2 95 3 - 4.6-91.3 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 5.4-9.8 QD1 LEU 87 - HG LEU 387 far 0 100 0 - 5.8-59.2 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 6.3-15.4 QD2 LEU 89 - HG LEU 387 far 0 100 0 - 6.4-51.7 QD1 LEU 84 - HG LEU 387 far 0 100 0 - 6.7-57.7 QD1 LEU 65 - HG LEU 387 far 0 96 0 - 7.3-54.4 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 87 poor 20 100 20 - 3.5-8.7 QD2 LEU 87 - HG LEU 387 far 5 100 5 - 3.5-61.1 HG LEU 65 - HG LEU 87 far 5 63 8 - 2.4-14.2 ?HB3 LEU 73 - HG LEU 387 far 2 100 3 - 4.6-91.3 HG LEU 65 - HG LEU 387 far 0 63 0 - 9.9-87.3 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 9 assignments used, quality = 0.97: HA LEU 84 + HG LEU 87 OK 97 100 98 100 1.6-5.1 3123/2.1=93, 3124/2.1=82, 3131/3.0=54, 3017/3100=46...(23) HA LEU 45 - HG LEU 87 far 2 100 3 - 6.0-15.6 HA2 GLY 94 - HG LEU 87 far 2 98 3 - 4.7-15.7 HA LEU 62 - HG LEU 87 far 2 92 3 - 5.7-13.8 HA3 GLY 94 - HG LEU 87 far 0 78 0 - 6.1-16.0 HA LEU 84 - HG LEU 387 far 0 100 0 - 6.4-89.7 HA LEU 93 - HG LEU 87 far 0 93 0 - 6.6-14.8 HA LYS 80 - HG LEU 87 far 0 73 0 - 7.1-12.2 HA LYS 80 - HG LEU 387 far 0 73 0 - 8.5-92.6 Violated in 4 structures by 0.10 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 10 assignments used, quality = 0.00: ?HB3 LEU 73 + HB2 LEU 87 far 2 32 8 - 4.2-10.5 HG2 ARG 70 + HB2 LEU 87 far 2 73 3 - 2.6-14.0 HG3 PRO 109 + HB2 LEU 87 far 0 63 0 - 6.5-19.1 HB2 ARG 78 + HB2 LEU 87 far 0 87 0 - 6.5-18.2 HG LEU 89 + HB2 LEU 87 far 0 97 0 - 6.6-10.4 HB3 ARG 108 + HB2 LEU 87 far 0 97 0 - 7.1-22.2 QD LYS 80 + HB2 LEU 87 far 0 81 0 - 7.2-12.5 HG2 ARG 70 + HB2 LEU 387 far 0 73 0 - 8.0-87.8 HB2 ARG 78 + HB2 LEU 387 far 0 87 0 - 9.3-88.9 Violated in 20 structures by 2.96 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + HB2 LEU 87 OK 97 100 98 100 1.8-6.3 3115/3.1=79, 3110/3.1=76, ~3134=64, 3125/3.0=62...(29) HB3 ARG 44 + HB2 LEU 87 OK 42 92 83 55 2.2-13.9 3125/3.0=17, 261/252=13, 3110/3.1=13, 1103/4.0=11...(8) ?HB3 LEU 73 - HB2 LEU 87 poor 18 39 45 - 4.2-10.5 QD2 LEU 62 - HB2 LEU 87 far 7 99 8 - 4.3-10.8 QD1 LEU 73 - HB2 LEU 387 far 5 100 5 - 3.8-57.7 ?HB3 LEU 73 - HB2 LEU 387 far 2 39 5 - 4.4-88.6 QD2 LEU 62 - HB2 LEU 387 far 0 99 0 - 7.0-51.1 HB3 ARG 44 - HB2 LEU 387 far 0 92 0 - 7.8-83.9 Violated in 1 structures by 0.19 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 1 out of 14 assignments used, quality = 0.97: HA LEU 84 + HB2 LEU 87 OK 97 97 100 100 1.4-5.5 3123/3.1=69, 3128/3.0=59, 3124/3.1=59, 3017/4.0=51...(20) HA ARG 66 - HB2 LEU 87 poor 19 65 35 82 4.4-11.1 8226/3.1=54, 8273/3.1=25, 3844/6.7=19, 2430/6.7=14...(9) HA LEU 45 - HB2 LEU 87 far 5 97 5 - 5.5-15.9 HA LEU 93 - HB2 LEU 87 far 2 81 3 - 5.3-13.6 HA2 GLY 94 - HB2 LEU 87 far 0 90 0 - 6.1-14.2 HA ARG 66 - HB2 LEU 387 far 0 65 0 - 6.2-86.9 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 6.4-12.8 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 7.0-13.7 HA3 GLY 94 - HB2 LEU 87 far 0 92 0 - 7.0-14.2 HA LEU 84 - HB2 LEU 387 far 0 97 0 - 8.9-88.0 HA LEU 45 - HB2 LEU 387 far 0 97 0 - 9.5-87.6 HA GLU 113 - HB2 LEU 87 far 0 71 0 - 9.6-15.1 HA LEU 62 - HB2 LEU 387 far 0 99 0 - 9.6-81.9 HA VAL 104 - HB2 LEU 87 far 0 73 0 - 9.9-20.1 Violated in 11 structures by 0.35 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + HG LEU 87 OK 95 100 95 100 1.6-6.1 3134/2.1=94, 3133/2.1=89, 2.1/3125=59, ~3115=57...(26) QD2 LEU 73 - HG LEU 387 far 5 100 5 - 3.4-58.9 Violated in 2 structures by 0.23 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + QD1 LEU 87 OK 95 100 95 100 1.5-5.3 3134/2.1=78, 2.1/3115=72, 3132/2.1=51, ~3110=39...(34) QD2 LEU 73 - QD1 LEU 387 far 5 100 5 - 1.7-31.6 Violated in 2 structures by 0.20 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + QD2 LEU 87 OK 97 100 98 100 1.5-4.7 2.1/3110=59, 3133/2.1=57, 1780=41, 3132/2.1=40...(31) QD2 LEU 73 - QD2 LEU 387 far 5 100 5 - 1.5-32.5 Violated in 5 structures by 0.12 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 18 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 10 83 13 - 3.8-7.9 ?HB3 LEU 73 - HB VAL 88 far 7 100 8 - 4.8-13.9 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 5.3-9.0 QG2 ILE 100 - HB2 PRO 426 far 0 89 0 - 6.7-49.4 HB3 LEU 96 - HB VAL 88 far 0 97 0 - 7.1-15.4 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 7.1-16.2 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 7.4-17.9 QG1 VAL 77 - HB VAL 388 far 0 99 0 - 7.5-54.2 QD2 LEU 86 - HB VAL 388 far 0 83 0 - 7.6-54.8 QD1 LEU 118 - HB VAL 88 far 0 78 0 - 7.7-12.7 QG1 VAL 77 - HB VAL 88 far 0 99 0 - 7.7-16.4 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 7.8-17.4 QG2 VAL 77 - HB VAL 88 far 0 73 0 - 7.8-14.3 QD2 LEU 118 - HB VAL 88 far 0 100 0 - 8.2-13.4 QD1 LEU 93 - HB VAL 388 far 0 71 0 - 8.8-55.7 QG2 VAL 77 - HB VAL 388 far 0 73 0 - 8.8-52.2 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 11 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 - QG1 VAL 77 far 2 98 3 - 3.9-10.8 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 5.6-11.5 QG2 VAL 88 - QG1 VAL 377 far 0 99 0 - 6.0-27.4 QG2 VAL 88 - QG1 VAL 77 far 0 99 0 - 7.1-14.1 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 8.3-25.8 QG1 VAL 119 - QG1 VAL 77 far 0 75 0 - 8.4-20.4 QG2 VAL 88 - QG1 VAL 388 far 0 100 0 - 9.3-30.8 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 18 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 6 83 8 - 3.4-7.3 ?HB3 LEU 73 - QG2 VAL 88 far 5 100 5 - 3.9-11.6 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 4.7-8.6 HB3 LEU 96 - QG2 VAL 88 far 0 97 0 - 5.4-12.8 QD1 LEU 93 - QG2 VAL 388 far 0 71 0 - 5.7-28.3 QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 5.8-30.2 QG1 VAL 77 - QG2 VAL 388 far 0 99 0 - 6.0-27.4 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 6.2-11.6 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 6.8-12.5 QG1 VAL 77 - QG2 VAL 88 far 0 99 0 - 7.1-14.1 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 7.2-11.3 QG2 VAL 77 - QG2 VAL 388 far 0 73 0 - 7.5-28.1 QD1 LEU 118 - QG2 VAL 388 far 0 78 0 - 8.3-23.0 QG2 ILE 100 - QG2 VAL 88 far 0 97 0 - 8.4-14.0 QD2 LEU 118 - QG2 VAL 388 far 0 100 0 - 8.8-22.5 QG1 VAL 88 - QG2 VAL 388 far 0 100 0 - 9.3-30.8 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 1 out of 15 assignments used, quality = 0.75: QB LEU 84 + HA VAL 88 OK 75 81 95 99 3.2-5.8 3015/3.0=40, 3011/376=38, ~3020=32, 2998/3.2=31...(24) HG LEU 89 - HA VAL 88 far 12 100 13 - 5.3-7.8 HB2 LEU 86 - HA VAL 388 far 0 57 0 - 6.4-88.4 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 6.5-12.7 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 6.9-9.1 QD LYS 80 - HA VAL 88 far 0 99 0 - 7.2-13.4 HG2 ARG 70 - HA VAL 88 far 0 97 0 - 7.5-17.7 HB2 LEU 62 - HA VAL 388 far 0 87 0 - 7.9-83.4 HG2 ARG 70 - HA VAL 388 far 0 97 0 - 8.9-87.9 HG3 PRO 109 - HA VAL 88 far 0 93 0 - 9.0-15.7 HB3 ARG 108 - HA VAL 88 far 0 71 0 - 9.2-19.6 HB2 ARG 108 - HA VAL 88 far 0 60 0 - 9.4-18.1 HB2 LEU 45 - HA VAL 88 far 0 81 0 - 9.9-18.1 Violated in 9 structures by 0.26 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 2 out of 8 assignments used, quality = 0.83: QB ARG 66 + HA VAL 88 OK 66 85 78 100 3.8-11.6 8199/3.2=83, 2425/676=66, 2448/3.0=52, ~3144=50...(26) HB3 PRO 112 + HA VAL 88 OK 50 63 80 100 3.6-7.4 ~3794=50, 3796/3.2=47, ~3149=47, ~3777=46...(25) QB ALA 61 - HA VAL 88 far 5 95 5 - 5.6-15.3 QB ARG 66 - HA VAL 388 far 4 85 5 - 4.7-68.5 HG LEU 96 - HA VAL 88 far 0 99 0 - 7.1-12.2 HB3 PRO 109 - HA VAL 88 far 0 99 0 - 7.5-14.4 HB2 LYS 80 - HA VAL 88 far 0 99 0 - 8.3-15.6 QB ALA 61 - HA VAL 388 far 0 95 0 - 8.8-54.1 Violated in 11 structures by 0.38 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 6 assignments used, quality = 0.89: QD2 LEU 65 + HA VAL 88 OK 89 97 93 99 3.0-14.2 2405/3154=67, 291/88=66, 1153/3155=48, 1171/3158=41...(12) QD2 LEU 65 - HA VAL 388 far 5 97 5 - 4.5-58.7 HG2 ARG 44 - HA VAL 88 far 4 89 5 - 5.4-13.7 ?HB3 LEU 73 - HA VAL 88 far 2 82 3 - 6.2-13.7 HG2 ARG 44 - HA VAL 388 far 0 89 0 - 7.3-78.7 Violated in 5 structures by 0.59 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 2 out of 8 assignments used, quality = 0.95: QD2 LEU 62 + HA VAL 88 OK 89 97 93 100 2.9-11.0 2262/3.2=90, 2374/3140=58, ~2270=57, 3148/676=56...(15) QD1 LEU 73 + HA VAL 88 OK 56 90 65 96 4.4-9.3 1927/376=50, 1124/3.0=35, 3148/676=28, 1133/3.6=24...(11) HB3 ARG 44 - HA VAL 88 poor 8 100 25 32 4.7-15.7 1103/376=9, 3130/5.8=9, 1124/3.0=7, 3125/6.7=4...(6) QD2 LEU 62 - HA VAL 388 far 5 97 5 - 4.2-54.5 ?HB3 LEU 73 - HA VAL 88 far 1 42 3 - 6.2-13.7 QD1 LEU 73 - HA VAL 388 far 0 90 0 - 6.9-55.1 HB3 ARG 44 - HA VAL 388 far 0 100 0 - 9.4-80.3 Violated in 2 structures by 0.28 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 2 out of 5 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 OK 36 100 50 73 2.5-6.3 4.2/1121=27, 4.0/1107=20, 356/676=14, 3143/2.1=11...(12) QB GLN 107 - QG2 VAL 88 far 0 76 0 - 6.2-14.1 HB2 LEU 87 - QG2 VAL 388 far 0 100 0 - 8.9-54.9 HB VAL 88 - QG2 VAL 388 far 0 100 0 - 9.8-56.3 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 2 out of 10 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 OK 21 100 30 69 2.6-6.8 4.2/3167=24, 3142/2.1=15, 356/3.2=13, 290/293=8...(13) HB2 LEU 87 - QG1 VAL 377 far 2 100 3 - 3.0-54.6 HB VAL 88 - QG1 VAL 377 far 0 99 0 - 7.5-54.2 HB VAL 88 - QG1 VAL 77 far 0 99 0 - 7.7-16.4 HG2 GLU 41 - QG1 VAL 77 far 0 93 0 - 7.9-20.7 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.0-16.2 HB2 LEU 87 - QG1 VAL 388 far 0 100 0 - 8.1-54.0 HB2 LEU 87 - QG1 VAL 77 far 0 100 0 - 8.3-15.3 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 8.4-56.4 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 1 out of 14 assignments used, quality = 0.94: QG ARG 66 + QG2 VAL 88 OK 94 99 95 100 1.9-11.9 2.1/2425=61, 2411=58, 3.4/2429=51, 2412/2.1=42...(19) QB ALA 43 - QG2 VAL 88 far 10 97 10 - 4.3-13.2 ?HB3 LEU 73 - QG2 VAL 88 poor 10 48 20 - 3.9-11.6 QG ARG 66 - QG2 VAL 388 far 5 99 5 - 3.8-39.4 QB ALA 95 - QG2 VAL 88 far 2 95 3 - 4.8-8.4 HG2 LYS 80 - QG2 VAL 88 far 2 76 3 - 4.4-12.0 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 5.9-10.6 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 6.4-14.5 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 8.3-25.8 HG12 ILE 100 - QG2 VAL 88 far 0 78 0 - 8.5-14.7 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 8.6-36.1 QG ARG 74 - QG2 VAL 388 far 0 95 0 - 8.7-37.0 HG LEU 45 - QG2 VAL 88 far 0 90 0 - 8.7-15.5 Violated in 11 structures by 0.67 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 2 out of 9 assignments used, quality = 0.96: QB ARG 66 + QG2 VAL 88 OK 90 95 95 100 1.6-10.7 3147/2.1=61, 2425=57, 2.1/3144=55, 2.5/2429=52...(21) HG3 PRO 112 + QG2 VAL 88 OK 60 68 90 97 1.7-6.0 1.8/3149=59, 3777/2.1=36, 3778=28, ~3789=27...(14) HG LEU 84 - QG2 VAL 88 poor 17 60 55 53 1.8-6.4 5.5/1089=16, ~3138=15, ~2998=13, ~3001=11...(6) QB ARG 66 - QG2 VAL 388 far 5 95 5 - 2.6-40.1 HG2 GLN 91 - QG2 VAL 88 far 2 97 3 - 3.7-7.7 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 5.3-11.5 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 6.3-12.4 HG3 PRO 112 - QG2 VAL 388 far 0 68 0 - 8.4-56.6 HB2 LYS 80 - QG2 VAL 388 far 0 71 0 - 8.9-61.7 Violated in 4 structures by 0.12 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 2 out of 28 assignments used, quality = 0.77: QB GLU 76 + QG1 VAL 77 OK 68 77 90 98 3.0-4.9 2.5/2779=59, 4.0/2763=31, 3.1/2770=26, 2.5/8200=25...(16) HB2 LEU 65 + QG1 VAL 88 OK 28 78 40 88 2.3-11.8 1.8/2364=46, 2365=35, 4.2/945=28, 2366/2262=19...(10) QG PRO 75 - QG1 VAL 88 poor 20 87 23 - 3.1-11.4 QG PRO 75 - QG1 VAL 77 poor 17 86 20 - 2.4-7.1 QB ARG 70 - QG1 VAL 88 poor 9 97 23 40 3.2-12.6 6.0/8195=15, ~992=12, 4.6/8201=9, 6.3/2562=5...(6) HB2 PRO 109 - QG1 VAL 77 far 6 77 8 - 2.7-23.0 HB2 LEU 65 - QG1 VAL 388 far 4 78 5 - 1.9-60.4 QG PRO 75 - QG1 VAL 377 far 2 86 3 - 4.4-34.4 QB GLU 76 - QG1 VAL 88 far 2 78 3 - 3.5-13.4 HB2 PRO 109 - QG1 VAL 377 far 2 77 3 - 3.6-48.1 HB3 GLU 81 - QG1 VAL 77 far 1 59 3 - 4.4-13.3 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 4.9-11.3 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.1-9.7 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 5.3-11.7 QB ARG 70 - QG1 VAL 377 far 0 97 0 - 5.6-36.9 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 5.7-11.3 QB ARG 70 - QG1 VAL 388 far 0 97 0 - 6.4-37.2 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 6.6-12.3 HB2 PRO 109 - QG1 VAL 388 far 0 78 0 - 6.7-52.4 HB3 GLN 101 - QG1 VAL 88 far 0 87 0 - 7.6-13.9 QB GLU 76 - QG1 VAL 377 far 0 77 0 - 7.9-35.8 HG LEU 93 - QG1 VAL 377 far 0 62 0 - 8.3-54.9 HB3 GLU 81 - QG1 VAL 377 far 0 59 0 - 8.7-58.0 HB2 LEU 65 - QG1 VAL 77 far 0 77 0 - 8.9-18.5 QG PRO 75 - QG1 VAL 388 far 0 87 0 - 8.9-40.1 HB3 GLU 81 - QG1 VAL 388 far 0 60 0 - 9.0-60.3 HB2 GLU 53 - QG1 VAL 388 far 0 100 0 - 9.6-56.9 HG LEU 93 - QG1 VAL 77 far 0 62 0 - 9.7-21.3 Violated in 16 structures by 0.42 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 14 assignments used, quality = 0.95: QB ARG 66 + QG1 VAL 88 OK 95 100 95 100 1.7-11.2 2426=57, 2425/2.1=50, 2.1/8198=42, 941/945=36...(26) QB ARG 66 - QG1 VAL 388 far 5 100 5 - 1.7-41.2 HB2 LYS 80 - QG1 VAL 77 far 2 88 3 - 3.3-10.5 HB2 LYS 80 - QG1 VAL 377 far 2 88 3 - 4.5-57.4 HG2 GLN 91 - QG1 VAL 88 far 2 87 3 - 4.2-7.7 HB3 PRO 109 - QG1 VAL 88 far 1 57 3 - 4.6-11.1 HB3 PRO 109 - QG1 VAL 77 far 1 57 3 - 3.7-22.3 HB3 PRO 109 - QG1 VAL 377 far 1 57 3 - 4.4-48.3 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 4.8-12.9 QB ARG 66 - QG1 VAL 377 far 0 99 0 - 5.4-35.5 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 6.6-11.2 QB ARG 66 - QG1 VAL 77 far 0 99 0 - 7.6-13.6 HB3 PRO 109 - QG1 VAL 388 far 0 57 0 - 8.0-52.0 HB2 LYS 80 - QG1 VAL 388 far 0 89 0 - 9.8-60.8 Violated in 15 structures by 0.64 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 2 out of 7 assignments used, quality = 0.96: QD2 LEU 62 + QG2 VAL 88 OK 92 100 93 100 1.5-8.8 8207/2.1=84, ~2270=41, 3747/3778=36, ~2288=33...(22) QD1 LEU 73 + QG2 VAL 88 OK 47 99 60 80 2.1-8.5 1927/1107=26, 1124/1121=19, 3115/6.6=13, 1133/4.1=12...(13) HB3 ARG 44 - QG2 VAL 88 far 12 99 13 - 4.7-12.9 ?HB3 LEU 73 - QG2 VAL 88 poor 9 41 23 - 3.9-11.6 QD2 LEU 62 - QG2 VAL 388 far 5 100 5 - 1.7-28.4 QD1 LEU 73 - QG2 VAL 388 far 0 99 0 - 5.9-29.3 Violated in 3 structures by 0.29 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.96: HG2 PRO 112 + QG2 VAL 88 OK 96 100 98 99 1.7-4.7 1.8/3778=52, 3789/2.1=50, ~3777=41, 3788=35...(14) HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 8.9-55.9 Violated in 10 structures by 0.32 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 3 out of 8 assignments used, quality = 0.96: HD2 ARG 66 + QG2 VAL 88 OK 72 96 75 100 1.7-11.9 2.5/3144=76, 3.2/2425=61, ~3147=38, ~8199=37...(16) HA CYS 69 + QG2 VAL 88 OK 66 92 73 99 1.8-11.4 2.9/8235=49, 3.0/2557=44, 3.0/2561=41, ~8195=38...(15) HB2 PHE 92 + QG2 VAL 88 OK 57 100 60 95 2.1-7.3 1158/1160=41, ~142=36, 473/4.1=34, ~2760=33...(9) HD2 ARG 66 - QG2 VAL 388 far 5 96 5 - 4.6-57.8 HA CYS 69 - QG2 VAL 388 far 2 92 3 - 5.0-54.5 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 7.7-12.6 HB2 CYS 49 - QG2 VAL 88 far 0 83 0 - 7.9-15.6 HB2 PHE 92 - QG2 VAL 388 far 0 100 0 - 9.6-55.0 Violated in 1 structures by 0.16 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 15 assignments used, quality = 0.59: HA GLU 85 + QG2 VAL 88 OK 59 100 63 94 1.9-6.5 3032/2.1=51, 3045/1121=46, 3.0/1089=40, ~1084=33...(11) HA ALA 63 - QG2 VAL 88 poor 14 63 23 - 3.9-12.7 HA LEU 68 - QG2 VAL 88 far 10 99 10 - 3.2-15.1 HA ALA 63 - QG2 VAL 388 far 3 63 5 - 3.9-55.4 HA TYR 52 - QG2 VAL 88 far 0 63 0 - 6.2-15.5 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 6.2-16.1 HA GLU 114 - QG2 VAL 388 far 0 93 0 - 6.9-49.4 HA LEU 96 - QG2 VAL 88 far 0 99 0 - 7.1-12.3 HA LEU 68 - QG2 VAL 388 far 0 99 0 - 7.1-54.4 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 7.8-11.6 HA TYR 52 - QG2 VAL 388 far 0 63 0 - 8.0-54.2 HD2 PRO 58 - QG2 VAL 388 far 0 87 0 - 8.7-48.5 HD2 PRO 58 - QG2 VAL 88 far 0 87 0 - 8.8-15.1 HA2 GLY 39 - QG2 VAL 88 far 0 97 0 - 8.9-19.5 HA ALA 42 - QG2 VAL 88 far 0 93 0 - 9.0-17.5 Violated in 17 structures by 1.52 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 2 out of 8 assignments used, quality = 0.67: H GLY 128 + HB2 PRO 126 OK 59 89 100 66 2.8-4.8 3704/1.8=35, 7.1=24, ~4077=16, ~1066=11 H ARG 70 + HB VAL 88 OK 21 96 40 56 3.6-17.6 992/2.1=47, 8249/3001=8, 990/7.4=6, ~3146=4 H ALA 115 - HB VAL 88 far 0 100 0 - 6.4-11.9 H GLY 121 - HB2 PRO 126 far 0 80 0 - 6.9-15.7 H VAL 104 - HB2 PRO 426 far 0 80 0 - 7.3-75.6 H VAL 104 - HB2 PRO 126 far 0 80 0 - 7.4-20.0 H ARG 70 - HB VAL 388 far 0 96 0 - 7.7-84.6 H ALA 115 - HB VAL 388 far 0 100 0 - 9.2-82.5 Violated in 11 structures by 0.09 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.91: HZ PHE 47 + HA VAL 88 OK 91 96 95 100 1.3-12.7 88=91, 2.2/3154=67, 294/3.2=57, 293/3.2=57...(17) HZ PHE 47 - HA VAL 388 far 5 96 5 - 2.5-89.4 HD1 TRP 72 - HA VAL 88 far 2 92 3 - 4.5-17.0 H LEU 86 - HA VAL 88 far 0 100 0 - 5.5-6.9 HD1 TRP 72 - HA VAL 388 far 0 92 0 - 7.2-81.2 H LEU 86 - HA VAL 388 far 0 100 0 - 9.6-89.5 Violated in 2 structures by 0.59 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 10 assignments used, quality = 0.95: QE PHE 47 + HA VAL 88 OK 95 100 95 100 1.6-11.8 95=96, 2.2/88=85, 316/3.2=65, 2405/3140=43...(24) H GLU 67 - HA VAL 88 far 7 87 8 - 2.8-16.9 QE PHE 47 - HA VAL 388 far 5 100 5 - 2.2-67.7 HZ2 TRP 72 - HA VAL 388 far 5 100 5 - 4.3-83.1 HZ2 TRP 72 - HA VAL 88 far 2 100 3 - 4.6-12.3 H GLU 67 - HA VAL 388 far 2 87 3 - 5.7-89.9 HH2 TRP 72 - HA VAL 88 far 2 63 3 - 2.7-11.0 HH2 TRP 72 - HA VAL 388 far 2 63 3 - 2.8-84.1 H TRP 72 - HA VAL 88 far 0 73 0 - 6.5-17.1 H TRP 72 - HA VAL 388 far 0 73 0 - 8.5-82.9 Violated in 1 structures by 0.53 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: H GLN 91 + HA VAL 88 OK 99 99 100 100 2.8-4.8 1160/3.2=78, 1150/3153=67, 1159/3.2=60, 413/3158=56...(12) H ALA 115 - HA VAL 88 far 0 76 0 - 8.9-12.4 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 5 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.0-3.6 3.6=100 H LEU 68 - HA VAL 88 far 17 99 18 - 3.6-19.0 H LEU 68 - HA VAL 388 far 2 99 3 - 5.8-88.0 H ALA 116 - HA VAL 88 far 0 93 0 - 8.4-12.6 H SER 79 - HA VAL 388 far 0 81 0 - 9.9-89.5 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 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HA VAL 88 OK 89 92 98 100 2.2-6.5 413/3155=63, 1165/3.0=60, 2769/3.2=57, 425/3154=46...(12) Violated in 2 structures by 0.11 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 7 assignments used, quality = 0.80: H LEU 89 + HB VAL 88 OK 80 81 100 100 1.8-3.8 4.5=92, 3166/2.1=63, 365/3.9=58, 1138/2.1=29...(13) H LEU 68 - HB VAL 88 far 9 90 10 - 2.6-19.1 H ALA 116 - HB VAL 88 far 0 76 0 - 6.3-12.9 H LEU 68 - HB VAL 388 far 0 90 0 - 6.5-86.3 H SER 79 - HB VAL 388 far 0 96 0 - 7.7-87.7 H ALA 116 - HB VAL 388 far 0 76 0 - 8.5-82.2 H SER 79 - HB VAL 88 far 0 96 0 - 9.1-15.0 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 2.1-3.7 3.9=94, 3161/2.1=82, 2768/2.1=73, 401/4.5=41...(17) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.6-3.5 1121=92, 2768/2.1=55, 3.0/676=55, 3160/2.1=52...(25) H VAL 88 - QG2 VAL 388 far 0 92 0 - 8.8-57.6 Violated in 2 structures by 0.02 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.92: H ARG 66 + QG2 VAL 88 OK 92 97 95 100 1.7-13.5 944=97, 945/2.1=74, 3.0/2429=73, 941/2425=63...(20) H ARG 66 - QG2 VAL 388 far 5 97 5 - 3.3-57.6 Violated in 9 structures by 0.54 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 2 out of 6 assignments used, quality = 0.81: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 1.5-4.1 4.1=100 H LEU 68 + QG2 VAL 88 OK 52 73 78 92 3.0-14.8 4.6/8235=35, 2446/2429=32, 217/3164=27, 6.5/2425=26...(12) H SER 79 - QG2 VAL 388 far 2 100 3 - 5.7-58.0 H LEU 68 - QG2 VAL 388 far 2 73 3 - 5.5-56.2 H SER 79 - QG2 VAL 88 far 0 100 0 - 8.4-12.6 H LEU 89 - QG2 VAL 388 far 0 60 0 - 8.7-56.7 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 2 out of 8 assignments used, quality = 0.98: QE PHE 47 + QG2 VAL 88 OK 91 98 93 100 1.7-8.3 316=96, 2.2/8237=79, 2.2/294=70, 95/3.2=56...(31) H GLU 67 + QG2 VAL 88 OK 79 97 83 99 1.5-15.1 3.6/2429=61, 952/2425=56, 210/944=54, 4.5/3144=46...(13) HZ2 TRP 72 - QG2 VAL 88 far 12 95 13 - 4.8-9.7 QE PHE 47 - QG2 VAL 388 far 5 98 5 - 3.8-39.7 H GLU 67 - QG2 VAL 388 far 2 97 3 - 4.7-57.8 HZ2 TRP 72 - QG2 VAL 388 far 2 95 3 - 5.4-52.5 HH2 TRP 72 - QG2 VAL 88 far 2 83 3 - 4.1-10.5 HH2 TRP 72 - QG2 VAL 388 far 2 83 3 - 4.2-53.3 Violated in 2 structures by 0.41 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.65: QD PHE 47 + QG2 VAL 88 OK 65 87 75 100 2.0-9.8 2.2/316=75, 2761/2.1=59, 3.8/294=52, ~95=35...(13) QD PHE 47 - QG2 VAL 388 far 4 87 5 - 5.1-38.0 Violated in 4 structures by 0.59 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 2 out of 14 assignments used, quality = 0.86: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 1.4-3.9 4.1=83, 3159/2.1=59, 365/2768=48, 3813/3777=37...(21) H SER 79 + QG1 VAL 77 OK 26 95 30 93 1.8-7.2 321/4.3=37, 2766/2.1=36, 328/5.7=29, 1035/6.6=20...(13) H LEU 68 - QG1 VAL 88 far 14 90 15 - 4.2-14.3 H LEU 89 - QG1 VAL 377 far 2 80 3 - 5.1-54.7 H LEU 68 - QG1 VAL 388 far 0 90 0 - 5.6-56.5 H ALA 116 - QG1 VAL 88 far 0 76 0 - 5.7-9.7 H SER 79 - QG1 VAL 388 far 0 96 0 - 6.4-57.2 H ALA 116 - QG1 VAL 388 far 0 76 0 - 7.0-52.8 H SER 79 - QG1 VAL 88 far 0 96 0 - 7.2-12.3 H ALA 116 - QG1 VAL 77 far 0 75 0 - 7.5-20.9 H LEU 89 - QG1 VAL 77 far 0 80 0 - 7.6-15.9 H LEU 68 - QG1 VAL 377 far 0 90 0 - 8.7-55.4 H SER 79 - QG1 VAL 377 far 0 95 0 - 9.3-53.8 H LEU 89 - QG1 VAL 388 far 0 81 0 - 9.3-58.9 Violated in 1 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 1.6-3.8 4.0=82, 3161/2.1=75, 3160/2.1=63, 401/4.1=37...(27) H VAL 88 - QG1 VAL 377 far 0 75 0 - 5.3-55.9 H VAL 88 - QG1 VAL 77 far 0 75 0 - 7.7-14.5 H VAL 88 - QG1 VAL 388 far 0 76 0 - 8.8-56.7 Violated in 5 structures by 0.01 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 15 assignments used, quality = 0.90: HB2 PHE 92 + HA LEU 89 OK 90 100 95 95 1.7-5.9 3185/856=49, 2.4/3192=46, 473/3.0=41, 4.0/2935=23...(10) HA CYS 69 - HA LEU 89 far 2 97 3 - 3.2-15.3 HB2 CYS 49 - HA LEU 89 far 0 71 0 - 6.0-21.0 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 6.0-10.0 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 6.4-12.3 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 7.3-18.8 HE2 LYS 80 - HA LEU 89 far 0 71 0 - 7.7-18.0 HA CYS 69 - HA GLN 82 far 0 77 0 - 7.8-15.8 HE2 LYS 80 - HA GLN 382 far 0 52 0 - 7.9-93.7 HA CYS 69 - HA LEU 389 far 0 97 0 - 8.7-81.8 HD2 ARG 66 - HA GLN 382 far 0 67 0 - 8.8-91.1 HD2 ARG 66 - HA LEU 389 far 0 89 0 - 9.3-89.9 HA CYS 69 - HA GLN 382 far 0 77 0 - 9.3-87.3 HB2 PHE 92 - HA GLN 82 far 0 82 0 - 9.4-15.0 HB2 PHE 92 - HA GLN 382 far 0 82 0 - 9.9-88.1 Violated in 1 structures by 0.21 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 3 out of 17 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 84 +?HB3 LEU 73 OK 28 51 88 62 1.5-8.1 3067/1781=45, 2.3/2999=21, 3024/1088=5, 3049/3051=3...(6) QD1 LEU 87 +?HB3 LEU 73 OK 24 51 83 57 1.8-7.8 3133/1781=42, 3049/3051=10, 3117/2999=10, 6.9/3053=4...(6) QD1 LEU 87 - HB3 LEU 89 far 15 100 15 - 4.3-8.8 QD1 LEU 84 - HB3 LEU 89 far 12 100 13 - 4.6-10.5 QD1 LEU 65 - HB3 LEU 89 far 5 96 5 - 3.0-10.1 QD1 LEU 87 -?HB3 LEU 373 far 3 51 5 - 1.9-58.4 QD2 LEU 89 - HB3 LEU 389 far 2 100 3 - 4.7-56.4 QD1 LEU 65 - HB3 LEU 389 far 2 96 3 - 3.5-58.5 QD1 LEU 84 -?HB3 LEU 373 far 1 51 3 - 3.4-56.1 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 9.9-52.4 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 2 out of 28 assignments used, quality = 0.98: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 QB LEU 84 + HB3 LEU 89 OK 46 96 50 95 2.4-8.8 2999=65, 8247/3.1=36, 3138/5.8=22, 3011/1108=14...(17) QB LEU 84 -?HB3 LEU 73 poor 16 45 53 67 1.9-10.1 2938/1781=37, 2999=23, 2.3/3169=16, 3117/3169=6...(7) HG2 ARG 70 -?HB3 LEU 73 poor 10 51 20 - 3.6-11.0 HG3 PRO 109 - HB3 LEU 89 far 7 100 8 - 4.3-13.5 QD LYS 80 -?HB3 LEU 73 far 6 51 13 - 2.9-10.8 HB2 LEU 86 -?HB3 LEU 73 far 5 35 15 - 3.3-9.3 HB2 LEU 86 - HB3 LEU 89 far 4 81 5 - 4.1-8.9 QD LYS 80 - HB3 LEU 89 far 2 100 3 - 4.4-16.4 HG3 PRO 109 - HB3 LEU 389 far 2 100 3 - 4.8-82.4 HB2 LEU 62 - HB3 LEU 389 far 2 98 3 - 4.6-86.5 HB2 LEU 62 - HB3 LEU 89 far 2 98 3 - 5.2-12.8 HG2 ARG 78 -?HB3 LEU 73 far 1 30 5 - 4.0-13.6 QB LEU 84 -?HB3 LEU 373 far 1 45 3 - 4.6-65.0 HB2 ARG 108 - HB3 LEU 389 far 0 83 0 - 5.5-84.4 HB2 ARG 108 - HB3 LEU 89 far 0 83 0 - 6.2-16.5 HG LEU 89 - HB3 LEU 389 far 0 96 0 - 6.4-88.7 HB2 LEU 86 - HB3 LEU 389 far 0 81 0 - 6.7-86.2 HG2 ARG 70 - HB3 LEU 89 far 0 100 0 - 8.7-16.7 Violated in 0 structures by 0.00 A. Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 2 out of 26 assignments used, quality = 1.00: HB2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 + HB3 LEU 89 OK 29 96 70 44 3.6-9.7 7.3/1886=15, 5.8/1096=11, 5.2/1088=10, 7.1/3170=5...(8) QB GLN 107 - HB3 LEU 89 far 5 63 8 - 3.6-15.0 HG3 GLU 114 - HB3 LEU 89 far 2 100 3 - 4.4-13.5 HG3 GLU 114 - HB3 LEU 389 far 2 100 3 - 5.4-84.8 HG3 GLU 67 - HB3 LEU 89 far 2 89 3 - 2.0-18.4 HG2 PRO 40 -?HB3 LEU 73 far 1 50 3 - 4.8-14.9 HB2 LEU 89 -?HB3 LEU 73 far 1 50 3 - 4.6-14.0 HB2 GLN 64 - HB3 LEU 89 far 0 96 0 - 5.8-17.4 QB GLN 107 - HB3 LEU 389 far 0 63 0 - 6.7-61.7 HG3 GLU 76 - HB3 LEU 89 far 0 95 0 - 7.0-20.0 HB2 LEU 89 - HB3 LEU 389 far 0 100 0 - 8.3-91.0 HG2 PRO 58 - HB3 LEU 89 far 0 97 0 - 8.3-15.6 HG3 GLU 76 - HB3 LEU 389 far 0 95 0 - 9.4-83.9 HG2 PRO 58 - HB3 LEU 389 far 0 97 0 - 9.4-82.2 HB2 GLN 64 - HB3 LEU 389 far 0 96 0 - 9.5-93.2 HG3 GLU 85 - HB3 LEU 389 far 0 96 0 - 9.6-90.7 HB VAL 119 - HB3 LEU 89 far 0 100 0 - 10.0-15.5 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 10 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 5 100 5 - 3.8-8.9 HB3 LEU 86 - HB2 LEU 389 far 2 100 3 - 5.3-85.2 HB3 LEU 65 - HB2 LEU 89 far 2 96 3 - 4.4-13.3 ?HB3 LEU 73 - HB2 LEU 89 far 2 84 3 - 4.6-14.0 HB3 LEU 62 - HB2 LEU 89 far 2 76 3 - 2.6-11.7 HB3 LEU 62 - HB2 LEU 389 far 2 76 3 - 4.1-88.6 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 7.2-90.7 HB3 LEU 89 - HB2 LEU 389 far 0 100 0 - 8.3-91.0 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 9 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 4 76 5 - 2.7-11.7 HB3 LEU 86 - HG LEU 89 far 2 100 3 - 4.0-10.2 HB3 LEU 62 - HG LEU 389 far 2 76 3 - 5.5-87.7 HB3 LEU 89 - HG LEU 389 far 0 100 0 - 6.4-88.7 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 6.5-12.5 HB3 LEU 86 - HG LEU 389 far 0 100 0 - 7.6-82.9 HB3 LEU 65 - HG LEU 389 far 0 96 0 - 8.5-90.5 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 8 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 84 - HG LEU 89 far 5 100 5 - 3.8-10.8 QD1 LEU 65 - HG LEU 89 far 5 96 5 - 4.2-9.6 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 5.0-9.3 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 5.3-57.2 QD2 LEU 89 - HG LEU 389 far 0 100 0 - 5.7-57.0 QD1 LEU 87 - HG LEU 389 far 0 100 0 - 9.5-51.0 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 15 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 QB GLN 107 - HG LEU 89 far 12 81 15 - 1.9-14.0 HG3 GLU 85 - HG LEU 89 poor 7 85 35 24 2.6-12.3 3171/3.0=16, 3180/2.1=7, ~3029=3 HG3 GLU 76 - HG LEU 89 far 5 99 5 - 4.8-22.3 HG3 GLU 114 - HG LEU 89 far 5 99 5 - 5.4-11.9 HG3 GLU 114 - HG LEU 389 far 2 99 3 - 3.1-85.6 QB GLN 107 - HG LEU 389 far 2 81 3 - 5.0-62.3 HG3 GLU 67 - HG LEU 89 far 2 73 3 - 4.4-18.0 HB2 GLN 64 - HG LEU 89 far 0 100 0 - 6.9-17.4 HB2 LEU 89 - HG LEU 389 far 0 96 0 - 7.9-90.2 HG3 GLU 85 - HG LEU 389 far 0 85 0 - 8.7-88.5 HB VAL 119 - HG LEU 89 far 0 99 0 - 9.1-16.3 HG3 GLU 76 - HG LEU 389 far 0 99 0 - 9.2-81.8 HG2 PRO 58 - HG LEU 89 far 0 89 0 - 9.4-15.2 HG2 PRO 97 - HG LEU 89 far 0 99 0 - 9.7-17.5 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 2 out of 13 assignments used, quality = 0.82: QD2 LEU 62 + HA LEU 89 OK 77 100 80 97 1.8-9.4 147/3192=51, 2262/5.8=44, 3238/3168=41, 1133/3.0=32...(12) QD1 LEU 73 + HA GLN 82 OK 21 77 28 98 4.2-7.3 2997/8318=74, 1924/4.7=46, 1073/3.6=36, 1100/381=34...(12) QD2 LEU 62 - HA LEU 389 far 5 100 5 - 2.1-57.9 QD1 LEU 73 - HA LEU 89 far 2 97 3 - 6.1-11.2 QD1 LEU 73 - HA GLN 382 far 0 77 0 - 6.4-54.9 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 7.0-13.6 QD2 LEU 62 - HA GLN 382 far 0 81 0 - 7.1-55.7 HB3 ARG 44 - HA LEU 89 far 0 100 0 - 8.1-18.1 HB3 ARG 44 - HA GLN 82 far 0 82 0 - 8.3-17.8 QD1 LEU 73 - HA LEU 389 far 0 97 0 - 9.7-52.2 Violated in 11 structures by 0.65 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.9-3.1 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 7 100 8 - 1.7-8.6 HB3 LEU 62 - QD1 LEU 89 far 2 76 3 - 3.9-9.3 HB3 LEU 62 - QD1 LEU 389 far 2 76 3 - 4.6-57.8 HB3 LEU 86 - QD1 LEU 389 far 0 100 0 - 5.2-52.6 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 5.4-11.1 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 5.9-58.0 HB3 LEU 89 - QD1 LEU 389 far 0 100 0 - 5.9-57.4 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 7.2-17.2 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 3 out of 24 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 100 2.0-2.5 3.1=96, 2.9/749=38, ~1942=31, 3183/2.1=28...(16) QB LEU 84 + QD1 LEU 89 OK 27 85 50 65 1.7-8.0 2999/3.1=27, 8247=24, 3138/6.3=11, 368/3.1=8...(9) QD LYS 80 - QD1 LEU 89 far 17 100 18 - 2.3-12.8 HG3 PRO 109 - QD1 LEU 89 far 17 96 18 - 2.2-9.8 HB3 ARG 108 - QD1 LEU 89 far 10 65 15 - 3.5-12.1 HB2 ARG 108 - QD1 LEU 89 far 10 65 15 - 4.0-11.7 HB2 LEU 86 - QD1 LEU 89 far 3 63 5 - 1.9-8.8 HG3 PRO 109 - QD1 LEU 389 far 2 96 3 - 2.9-53.9 HB2 ARG 108 - QD1 LEU 389 far 2 65 3 - 2.7-55.5 HB3 ARG 108 - QD1 LEU 389 far 2 65 3 - 4.2-55.8 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 5.3-10.5 HB2 LEU 86 - QD1 LEU 389 far 0 63 0 - 5.3-53.5 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 5.5-57.3 HG LEU 89 - QD1 LEU 389 far 0 100 0 - 5.6-58.0 HG2 ARG 70 - QD1 LEU 45 far 0 58 0 - 5.8-16.3 HG2 ARG 70 - QD1 LEU 89 far 0 99 0 - 6.1-14.8 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 6.1-16.9 QD LYS 80 - QD1 LEU 45 far 0 60 0 - 7.7-18.1 HG3 ARG 103 - QD1 LEU 89 far 0 99 0 - 8.3-17.5 QB LEU 84 - QD1 LEU 389 far 0 85 0 - 9.2-38.0 HG3 ARG 123 - QD1 LEU 89 far 0 90 0 - 10.0-17.8 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 24 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 1.9-3.2 3.1=100 QB GLN 107 - QD1 LEU 89 poor 16 81 20 - 2.8-11.0 HG3 GLU 85 - QD1 LEU 89 poor 7 85 40 22 1.7-10.0 3171/3.1=10, 7.1/8247=8, 3176/2.1=3, ~3029=2 HG3 GLU 114 - QD1 LEU 389 far 5 99 5 - 3.2-55.9 HB2 GLN 64 - QD1 LEU 89 far 2 100 3 - 3.8-14.4 HG3 GLU 76 - QD1 LEU 89 far 2 99 3 - 4.2-18.4 HG3 GLU 114 - QD1 LEU 89 far 2 99 3 - 3.1-8.8 QB GLN 107 - QD1 LEU 389 far 2 81 3 - 4.4-36.4 HG3 GLU 67 - QD1 LEU 89 far 2 73 3 - 3.0-15.2 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 5.2-9.7 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 6.0-12.6 HG3 GLU 76 - QD1 LEU 389 far 0 99 0 - 6.4-51.8 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 6.7-13.4 HB2 LEU 89 - QD1 LEU 389 far 0 96 0 - 6.9-58.6 HG3 GLU 85 - QD1 LEU 389 far 0 85 0 - 7.3-57.3 HG2 PRO 58 - QD1 LEU 89 far 0 89 0 - 7.5-12.7 HG2 PRO 97 - QD1 LEU 89 far 0 99 0 - 7.6-14.4 QG GLU 54 - QD1 LEU 89 far 0 93 0 - 8.4-15.2 HG3 GLU 76 - QD1 LEU 45 far 0 59 0 - 8.6-22.1 HG2 PRO 58 - QD1 LEU 389 far 0 89 0 - 8.6-53.8 HB2 GLN 64 - QD1 LEU 389 far 0 100 0 - 8.9-59.7 QB GLN 107 - QD1 LEU 45 far 0 42 0 - 9.4-21.9 HB VAL 119 - QD1 LEU 389 far 0 99 0 - 9.7-52.6 HG2 PRO 40 - QD1 LEU 89 far 0 97 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 2 out of 6 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 OK 44 81 65 85 1.9-9.5 2.1/3270=56, 3266=33, 369/3.0=16, 1147/1145=14...(7) QD1 LEU 89 - HG LEU 389 far 0 100 0 - 5.6-58.0 HG LEU 73 - HG LEU 89 far 0 65 0 - 8.2-15.4 QD2 LEU 93 - HG LEU 389 far 0 81 0 - 9.3-55.3 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 1 out of 22 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 1.9-3.2 3.1=100 HG3 GLU 85 - QD2 LEU 89 poor 19 85 23 - 3.8-9.9 HG3 GLU 114 - QD2 LEU 89 far 15 99 15 - 3.5-10.5 HG3 GLU 76 - QD2 LEU 89 far 5 99 5 - 3.6-17.9 HG3 GLU 114 - QD2 LEU 389 far 2 99 3 - 3.3-56.1 HG2 PRO 40 - QD2 LEU 45 far 2 94 3 - 3.8-11.2 QB GLN 107 - QD2 LEU 89 lone 2 81 38 6 2.1-13.2 3621/3199=5 HG3 GLU 67 - QD2 LEU 89 far 2 73 3 - 2.2-14.9 QB GLN 107 - QD2 LEU 389 far 0 81 0 - 5.3-36.6 HG3 GLU 85 - QD2 LEU 389 far 0 85 0 - 5.8-56.2 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 6.0-14.7 HB2 LEU 89 - QD2 LEU 389 far 0 96 0 - 6.0-57.7 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 6.1-13.2 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 6.2-13.2 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 6.5-53.9 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 6.6-14.6 HB VAL 119 - QD2 LEU 389 far 0 99 0 - 7.7-52.8 HG2 PRO 97 - QD2 LEU 89 far 0 99 0 - 8.1-15.3 QG GLU 54 - QD2 LEU 89 far 0 93 0 - 8.2-13.7 HG3 GLU 76 - QD2 LEU 389 far 0 99 0 - 9.0-50.7 HG3 GLU 67 - QD2 LEU 45 far 0 70 0 - 9.3-14.4 HB2 GLN 64 - QD2 LEU 389 far 0 100 0 - 10.0-58.6 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 2 out of 28 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 80 81 100 99 2.3-3.2 3.1=79, 1.8/1942=54, 2.9/764=45, ~1939=31...(14) HG3 PRO 109 - QD2 LEU 89 far 14 96 15 - 1.8-10.0 QB LEU 84 - QD2 LEU 89 poor 14 85 28 61 1.7-7.0 2999/3.1=24, 8247/2.1=21, 3138/6.3=9, 322=7...(10) HB3 ARG 108 - QD2 LEU 89 far 3 65 5 - 3.4-14.6 HB2 ARG 108 - QD2 LEU 89 far 3 65 5 - 3.6-14.3 HB2 LEU 62 - QD2 LEU 89 far 2 90 3 - 4.0-11.0 HB2 ARG 108 - QD2 LEU 389 far 2 65 3 - 2.4-55.7 HB3 ARG 108 - QD2 LEU 389 far 2 65 3 - 3.3-56.1 HB2 LEU 86 - QD2 LEU 89 far 2 63 3 - 3.9-9.2 HB2 LEU 86 - QD2 LEU 389 far 2 63 3 - 4.0-52.5 QD LYS 80 - QD2 LEU 89 lone 0 100 23 0 2.3-12.9 HG2 ARG 70 - QD2 LEU 45 far 0 96 0 - 4.6-16.8 HG3 PRO 109 - QD2 LEU 389 far 0 96 0 - 4.8-54.1 HG LEU 89 - QD2 LEU 389 far 0 100 0 - 5.7-57.0 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 6.3-57.4 HG2 ARG 70 - QD2 LEU 89 far 0 99 0 - 6.9-16.0 HG3 ARG 103 - QD2 LEU 89 far 0 99 0 - 7.3-19.6 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 7.7-15.0 QB LEU 84 - QD2 LEU 389 far 0 85 0 - 8.2-37.1 QD LYS 80 - QD2 LEU 45 far 0 98 0 - 8.6-17.8 QD LYS 80 - QD2 LEU 389 far 0 100 0 - 9.2-41.3 HB2 LEU 45 - QD2 LEU 89 far 0 85 0 - 9.3-18.1 QB LEU 84 - QD2 LEU 45 far 0 81 0 - 9.8-14.3 HG3 ARG 123 - QD2 LEU 89 far 0 90 0 - 9.9-18.1 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 13 assignments used, quality = 0.97: HB3 LEU 89 + QD2 LEU 89 OK 97 100 100 98 1.9-3.2 3.1=86, 3.0/856=48, 1131/3198=29, 1146/4.8=19...(8) HB3 LEU 62 - QD2 LEU 89 far 4 76 5 - 3.0-10.2 HB3 LEU 86 - QD2 LEU 89 far 2 100 3 - 4.1-9.3 HB3 LEU 89 - QD2 LEU 389 far 0 100 0 - 4.7-56.4 HB3 LEU 86 - QD2 LEU 389 far 0 100 0 - 4.9-51.6 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 5.3-10.4 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 5.6-57.9 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 6.3-56.8 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 6.5-15.5 HB3 LEU 65 - QD2 LEU 45 far 0 92 0 - 8.5-13.0 Violated in 13 structures by 0.09 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 11 assignments used, quality = 0.84: HB2 PHE 92 + QD2 LEU 89 OK 84 100 85 98 2.0-7.0 2.4/3200=70, 3168/856=65, 473/3198=40, 3234=40...(11) HE2 LYS 80 - QD2 LEU 89 far 11 87 13 - 4.3-15.2 HB2 CYS 49 - QD2 LEU 45 poor 10 83 30 40 3.0-9.2 2002/6.3=20, 7.3/748=18, 6.5/1943=4, 6.1/1944=3 HD2 ARG 66 - QD2 LEU 89 far 2 97 3 - 5.1-12.2 HB2 CYS 49 - QD2 LEU 89 far 2 87 3 - 4.1-16.8 HA CYS 69 - QD2 LEU 45 far 2 85 3 - 5.6-11.2 HA CYS 69 - QD2 LEU 89 far 0 89 0 - 6.0-11.7 HB2 PHE 92 - QD2 LEU 389 far 0 100 0 - 7.5-58.1 HA CYS 69 - QD2 LEU 389 far 0 89 0 - 7.7-49.9 HE2 LYS 80 - QD2 LEU 389 far 0 87 0 - 9.7-57.7 HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 9.8-56.7 Violated in 9 structures by 0.48 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 7 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 2.8-5.4 1145=83, 1144/3.0=78, 1146/3.0=73, 3.6/363=65...(11) H GLY 94 - HG LEU 89 far 10 98 10 - 6.2-10.6 H ALA 117 - HG LEU 89 far 2 99 3 - 6.5-13.8 H ALA 117 - HG LEU 389 far 0 99 0 - 6.8-82.6 H VAL 77 - HG LEU 89 far 0 92 0 - 8.0-21.6 H ALA 61 - HG LEU 89 far 0 76 0 - 8.4-17.5 H VAL 77 - HG LEU 389 far 0 92 0 - 9.3-82.1 Violated in 9 structures by 0.08 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 7 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-4.7 3198/2.1=96, 5.2=94, 3196/2.1=94, 1131/3.0=92...(14) H ALA 116 - HG LEU 389 far 5 100 5 - 4.9-84.8 H ALA 116 - HG LEU 89 far 5 100 5 - 5.6-11.2 H LEU 68 - HG LEU 89 far 0 100 0 - 7.2-17.4 H GLN 101 - HG LEU 89 far 0 96 0 - 7.7-17.0 H LEU 89 - HG LEU 389 far 0 100 0 - 7.9-87.3 H GLN 59 - HG LEU 89 far 0 85 0 - 9.2-16.4 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 11 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.1-3.3 3.9=100 H ALA 116 - HB3 LEU 89 far 5 99 5 - 4.4-11.8 H ALA 116 - HB3 LEU 389 far 5 99 5 - 4.7-84.1 H LEU 68 - HB3 LEU 89 far 2 95 3 - 5.3-16.9 H LEU 89 -?HB3 LEU 73 far 1 48 3 - 4.4-13.1 H LEU 89 - HB3 LEU 389 far 0 99 0 - 8.6-89.5 H GLN 59 - HB3 LEU 389 far 0 97 0 - 8.9-83.4 H GLN 59 - HB3 LEU 89 far 0 97 0 - 9.1-16.5 H GLN 101 - HB3 LEU 89 far 0 100 0 - 9.4-16.9 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 8 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.6 3.9=100 H ALA 116 - HB2 LEU 389 far 2 100 3 - 5.0-85.6 H ALA 116 - HB2 LEU 89 far 2 100 3 - 5.5-12.3 H LEU 68 - HB2 LEU 89 far 0 100 0 - 7.0-17.9 H GLN 59 - HB2 LEU 89 far 0 85 0 - 8.6-16.6 H LEU 89 - HB2 LEU 389 far 0 100 0 - 9.3-89.7 H GLN 101 - HB2 LEU 89 far 0 96 0 - 9.8-15.7 H GLN 59 - HB2 LEU 389 far 0 85 0 - 9.9-85.0 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 11 assignments used, quality = 0.93: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.7-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 71 75 95 100 2.9-5.3 385=95, 1086/2.5=67, 356/3.6=35, 5.2/8318=30...(13) H GLU 85 - HA LEU 89 far 7 96 8 - 4.8-9.4 H GLN 82 - HA GLN 382 far 0 76 0 - 7.8-92.0 H GLN 82 - HA LEU 389 far 0 97 0 - 8.3-89.5 H GLU 85 - HA GLN 382 far 0 75 0 - 8.5-90.2 H LEU 118 - HA LEU 89 far 0 65 0 - 8.5-13.7 H GLN 82 - HA LEU 89 far 0 97 0 - 8.6-14.9 H LEU 118 - HA LEU 389 far 0 65 0 - 8.6-80.8 HE21 GLN 71 - HA LEU 89 far 0 100 0 - 8.6-22.5 H LEU 118 - HA GLN 82 far 0 47 0 - 9.9-20.7 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 12 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.6-2.9 3.0=100 H ALA 116 - HA LEU 389 far 2 100 3 - 5.3-85.0 H LEU 68 - HA LEU 89 far 2 100 3 - 5.1-18.8 H ALA 116 - HA LEU 89 far 0 100 0 - 5.6-11.1 H LEU 89 - HA GLN 82 far 0 83 0 - 6.5-10.2 H ALA 116 - HA GLN 82 far 0 82 0 - 7.5-18.8 H ALA 116 - HA GLN 382 far 0 82 0 - 7.7-82.5 H LEU 89 - HA GLN 382 far 0 83 0 - 8.8-90.2 H GLN 59 - HA LEU 389 far 0 85 0 - 8.8-84.4 H GLN 59 - HA LEU 89 far 0 85 0 - 8.9-14.1 H GLN 101 - HA LEU 89 far 0 96 0 - 9.0-15.7 H LEU 68 - HA LEU 389 far 0 100 0 - 9.1-85.4 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 11 assignments used, quality = 0.93: QD PHE 92 + HA LEU 89 OK 93 98 95 100 1.9-7.4 2.4/3168=90, 3200/856=57, 147/3177=49, ~473=42...(13) HZ PHE 92 - HA LEU 89 far 7 89 8 - 5.6-11.7 HE22 GLN 107 - HA LEU 89 far 5 98 5 - 5.1-15.2 H PHE 50 - HA LEU 89 far 2 93 3 - 3.9-18.7 H LEU 96 - HA LEU 89 far 0 68 0 - 6.8-9.5 HE22 GLN 107 - HA GLN 82 far 0 78 0 - 6.9-21.7 HE22 GLN 59 - HA LEU 389 far 0 100 0 - 7.9-83.4 QD PHE 92 - HA GLN 82 far 0 78 0 - 8.6-14.6 H PHE 50 - HA LEU 389 far 0 93 0 - 9.2-85.7 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 9.2-15.1 QD PHE 92 - HA GLN 382 far 0 78 0 - 9.5-65.8 Violated in 2 structures by 0.18 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.87: HA SER 111 + QD1 LEU 89 OK 87 96 95 96 1.6-5.3 3737=65, 3.0/3194=54, ~3199=31, 5.0/3713=21...(8) HA SER 111 - QD1 LEU 389 far 2 96 3 - 3.8-57.3 Violated in 9 structures by 0.71 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.94: H SER 111 + QD1 LEU 89 OK 94 100 95 99 1.7-5.4 3.0/3193=67, 3199/2.1=65, 1264=63, 3.5/3713=33...(10) H SER 111 - QD1 LEU 389 far 7 100 8 - 4.5-56.7 H GLN 107 - QD1 LEU 89 lone 2 99 30 8 3.2-12.0 538/1258=3, 3719/3715=3, 3199/2.1=1 H GLN 107 - QD1 LEU 389 far 0 99 0 - 6.3-53.9 Violated in 6 structures by 0.65 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 2 out of 9 assignments used, quality = 0.69: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 1.8-4.2 4.4=100 H LEU 93 + QD1 LEU 89 OK 24 60 65 63 2.6-7.0 1175/3.1=35, 3197/2.1=27, 1863/8.6=13, 5.2/3263=6 H GLN 64 - QD1 LEU 89 far 2 73 3 - 5.7-13.0 H LEU 62 - QD1 LEU 89 far 0 92 0 - 6.4-11.5 H ALA 102 - QD1 LEU 89 far 0 76 0 - 6.8-15.0 H LEU 62 - QD1 LEU 389 far 0 92 0 - 6.9-58.1 H GLN 64 - QD1 LEU 389 far 0 73 0 - 7.7-60.0 H LEU 93 - QD1 LEU 45 far 0 30 0 - 9.3-21.9 H LEU 93 - QD1 LEU 389 far 0 60 0 - 9.7-57.5 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 10 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 0.8-4.4 3198/2.1=78, 1131/3.1=70, 4.7=70, 3.0/859=68...(15) H ALA 116 - QD1 LEU 389 far 5 100 5 - 3.8-55.3 H ALA 116 - QD1 LEU 89 far 5 100 5 - 4.9-8.7 H LEU 68 - QD1 LEU 89 far 0 100 0 - 6.3-14.8 H GLN 101 - QD1 LEU 89 far 0 96 0 - 6.9-14.1 H LEU 89 - QD1 LEU 389 far 0 100 0 - 7.0-56.3 H GLN 59 - QD1 LEU 89 far 0 85 0 - 7.9-12.8 H LEU 68 - QD1 LEU 389 far 0 100 0 - 8.9-54.3 H GLN 59 - QD1 LEU 389 far 0 85 0 - 9.1-54.8 H LEU 68 - QD1 LEU 45 far 0 60 0 - 9.3-11.9 Violated in 3 structures by 0.02 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.84 A): 2 out of 10 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 1.7-4.2 690=82, 3.0/764=73, 1949/2.1=72, 688/2.1=71...(18) H LEU 93 + QD2 LEU 89 OK 45 83 68 81 2.3-8.6 4.6/3200=36, 1175/3.1=33, 444/3185=33, 3195/2.1=15...(7) H GLN 64 - QD2 LEU 89 far 0 92 0 - 5.6-13.7 H LEU 62 - QD2 LEU 89 far 0 99 0 - 5.7-12.5 H LEU 62 - QD2 LEU 389 far 0 99 0 - 7.4-58.1 H LEU 45 - QD2 LEU 89 far 0 100 0 - 8.2-16.8 H LEU 93 - QD2 LEU 45 far 0 79 0 - 8.3-21.4 H LEU 93 - QD2 LEU 389 far 0 83 0 - 9.0-58.5 H GLN 64 - QD2 LEU 389 far 0 92 0 - 9.0-58.9 H LEU 93 - QD2 LEU 345 far 0 79 0 - 9.5-46.9 Violated in 6 structures by 0.04 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 3.95 A): 1 out of 10 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 1.7-4.4 3.0/856=77, 1131/3184=66, 3196/2.1=66, 4.7=59...(17) H ALA 116 - QD2 LEU 89 poor 20 100 20 - 3.8-10.2 H ALA 116 - QD2 LEU 389 far 2 100 3 - 2.4-55.5 H LEU 68 - QD2 LEU 89 far 2 100 3 - 4.3-12.9 H LEU 89 - QD2 LEU 389 far 0 100 0 - 5.5-55.3 H GLN 101 - QD2 LEU 89 far 0 96 0 - 6.4-15.8 H GLN 59 - QD2 LEU 89 far 0 85 0 - 6.7-12.9 H GLN 59 - QD2 LEU 389 far 0 85 0 - 7.4-54.9 H LEU 68 - QD2 LEU 45 far 0 98 0 - 8.6-11.5 H LEU 68 - QD2 LEU 389 far 0 100 0 - 9.7-53.2 Violated in 5 structures by 0.06 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.89: H SER 111 + QD2 LEU 89 OK 89 100 90 99 2.2-8.0 3194/2.1=80, 566/1287=49, ~3193=48, 563/1279=41...(11) H SER 111 - QD2 LEU 389 far 2 100 3 - 4.9-56.9 H GLN 107 - QD2 LEU 89 lone 2 99 40 4 3.4-14.5 3194/2.1=2, 3.3/3182=1 H GLN 107 - QD2 LEU 389 far 0 99 0 - 7.1-54.2 Violated in 6 structures by 0.73 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 10 assignments used, quality = 0.80: QD PHE 92 + QD2 LEU 89 OK 80 97 85 97 1.7-7.9 2.4/3185=59, 1687/1680=44, 3192/856=33, 468/3198=23...(15) HE22 GLN 107 - QD2 LEU 89 far 8 63 13 - 3.3-13.4 H LEU 96 - QD2 LEU 89 far 2 99 3 - 5.6-11.0 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 6.9-14.0 QD PHE 92 - QD2 LEU 389 far 0 97 0 - 6.9-41.2 HE22 GLN 59 - QD2 LEU 389 far 0 93 0 - 8.4-54.1 HE22 GLN 107 - QD2 LEU 389 far 0 63 0 - 8.6-51.0 H LEU 96 - QD2 LEU 45 far 0 97 0 - 8.9-24.0 H LEU 96 - QD2 LEU 345 far 0 97 0 - 9.7-45.1 QD PHE 92 - QD2 LEU 45 far 0 94 0 - 9.8-18.1 Violated in 10 structures by 0.58 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 HG3 GLN 71 - QG GLU 90 far 4 78 5 - 3.6-17.2 HG2 GLU 113 - QG GLU 390 far 2 99 3 - 4.9-65.8 HG3 GLN 64 - QG GLU 90 far 0 97 0 - 6.6-17.3 QG GLN 82 - QG GLU 390 far 0 68 0 - 7.8-51.4 HG2 GLU 113 - QG GLU 90 far 0 99 0 - 8.2-14.1 QG GLN 82 - QG GLU 90 far 0 68 0 - 8.3-13.2 HG3 GLN 59 - QG GLU 390 far 0 78 0 - 8.7-60.3 HG3 GLN 59 - QG GLU 90 far 0 78 0 - 9.5-20.3 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 9 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-3.4 3.4=100 HA ALA 43 - QG GLU 90 far 2 100 3 - 5.1-17.1 HA ALA 42 - QG GLU 90 far 2 90 3 - 4.4-20.8 HA LEU 96 - QG GLU 90 far 2 76 3 - 5.2-12.7 HA LEU 68 - QG GLU 90 far 0 73 0 - 6.6-15.2 HA ALA 43 - QG GLU 390 far 0 100 0 - 8.3-65.4 HA2 GLY 39 - QG GLU 90 far 0 85 0 - 9.4-20.9 HA LEU 68 - QG GLU 390 far 0 73 0 - 9.6-68.9 HA ALA 42 - QG GLU 390 far 0 90 0 - 9.9-61.4 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 6 assignments used, quality = 0.86: HA LEU 87 + QB GLU 90 OK 86 100 100 86 1.8-4.7 407/1143=78, 838/5.2=16, 120/3205=10, 346/8.2=10 HA LEU 87 - QB GLU 390 far 2 100 3 - 6.2-68.2 HA GLU 41 - QB GLU 90 far 2 68 3 - 5.7-19.1 HA ALA 95 - QB GLU 90 far 0 100 0 - 7.2-10.5 HA GLU 41 - QB GLU 390 far 0 68 0 - 9.4-60.8 HA PRO 38 - QB GLU 90 far 0 60 0 - 10.0-23.5 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 1 out of 8 assignments used, quality = 0.70: QE PHE 47 + QB GLU 90 OK 70 81 93 94 2.2-10.2 402/1143=64, 425/1164=32, 314/5.2=25, 98/4.0=25...(9) HH2 TRP 72 - QB GLU 90 poor 16 99 33 50 2.9-10.2 120/3204=49 HZ2 TRP 72 - QB GLU 90 poor 16 71 23 - 2.9-10.0 HH2 TRP 72 - QB GLU 390 far 5 99 5 - 3.8-65.5 QE PHE 47 - QB GLU 390 far 4 81 5 - 2.0-51.3 HZ2 TRP 72 - QB GLU 390 far 4 71 5 - 2.4-64.6 H GLU 67 - QB GLU 90 far 2 100 3 - 5.2-11.8 H GLU 67 - QB GLU 390 far 0 100 0 - 9.1-69.6 Violated in 10 structures by 0.45 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 8 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.1-2.4 3.3=100 H GLY 94 - QB GLU 90 far 16 90 18 - 5.2-6.7 H ALA 61 - QB GLU 90 far 1 57 3 - 5.1-15.6 H ALA 117 - QB GLU 390 far 0 100 0 - 6.3-58.9 H VAL 77 - QB GLU 390 far 0 78 0 - 6.8-67.1 H ALA 117 - QB GLU 90 far 0 100 0 - 8.6-15.8 H VAL 77 - QB GLU 90 far 0 78 0 - 9.3-16.4 H GLU 90 - QB GLU 390 far 0 96 0 - 10.0-68.8 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 1.9-3.1 4.0=100 H VAL 119 - QB GLU 390 far 0 93 0 - 8.6-57.5 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 2 out of 6 assignments used, quality = 0.91: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.6-2.9 2.9=100 H GLY 94 + HA GLU 90 OK 34 97 78 45 3.7-7.6 1861/5.4=17, 430/6.9=16, 1176/3277=14, 435/8.1=5 H ALA 61 - HA GLU 90 far 0 73 0 - 7.4-17.1 H ALA 117 - HA GLU 90 far 0 100 0 - 7.7-17.0 H ALA 117 - HA GLU 390 far 0 100 0 - 7.8-80.6 H VAL 77 - HA GLU 390 far 0 90 0 - 8.9-85.9 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 - 8.1-14.8 QG2 THR 56 - HG2 GLN 391 far 0 100 0 - 9.9-54.8 Violated in 0 structures by 0.00 A. Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 PRO 112 - HG3 GLN 91 far 2 78 3 - 4.8-11.6 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 6.4-12.8 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 7.6-12.8 QB ARG 66 - HG3 GLN 391 far 0 89 0 - 8.6-67.7 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 17 100 18 - 5.0-10.3 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 7 99 8 - 4.9-10.2 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 65 + HG2 GLN 91 OK 95 100 95 100 1.9-13.8 2.1/8296=97, 3215/1.8=81, ~3216=67, 3219/3.9=60...(15) QD1 LEU 65 - HG2 GLN 391 far 5 100 5 - 3.6-57.5 QD1 LEU 87 - HG2 GLN 91 far 2 85 3 - 5.3-10.0 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 6.5-9.9 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 6.6-19.9 QD2 LEU 45 - HG2 GLN 391 far 0 60 0 - 8.2-51.0 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.4-11.9 Violated in 2 structures by 0.45 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 65 + HG2 GLN 91 OK 95 100 95 100 1.8-16.1 8296=100, 3216/1.8=79, 2.1/3213=61, 3217/2.5=54...(17) QD2 LEU 65 - HG2 GLN 391 far 5 100 5 - 1.9-59.3 HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 6.8-17.9 HG2 ARG 44 - HG2 GLN 391 far 0 99 0 - 8.8-80.8 Violated in 2 structures by 0.62 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 65 + HG3 GLN 91 OK 95 100 95 100 1.9-13.1 2.1/3216=87, 3213/1.8=75, ~8296=73, ~3214=62...(15) QD1 LEU 87 - HG3 GLN 91 far 9 95 10 - 6.1-9.6 QD2 LEU 89 - HG3 GLN 91 far 7 92 8 - 5.4-9.8 QD1 LEU 65 - HG3 GLN 391 far 5 100 5 - 3.5-56.5 QD2 LEU 45 - HG3 GLN 91 far 2 76 3 - 5.8-21.0 QD2 LEU 45 - HG3 GLN 391 far 0 76 0 - 6.8-49.7 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.2-12.3 Violated in 3 structures by 0.45 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 65 + HG3 GLN 91 OK 95 100 95 100 1.6-15.4 8296/1.8=89, 2.1/3215=60, 3217/2.5=50, ~3213=42...(14) QD2 LEU 65 - HG3 GLN 391 far 5 100 5 - 2.1-58.2 HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 6.8-19.0 HG2 ARG 44 - HG3 GLN 391 far 0 100 0 - 7.7-79.8 Violated in 2 structures by 0.59 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 65 + QB GLN 91 OK 95 100 95 100 1.7-12.8 8296/2.5=95, 3216/2.5=85, 1153/3.3=68, 1171/4.0=62...(17) HG2 ARG 44 - QB GLN 91 far 12 99 13 - 5.3-15.3 QD2 LEU 65 - QB GLN 391 far 5 100 5 - 1.9-40.3 HG2 ARG 44 - QB GLN 391 far 2 99 3 - 6.0-61.3 Violated in 2 structures by 0.42 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 3 out of 10 assignments used, quality = 0.97: QD1 LEU 65 + QB GLN 91 OK 95 100 95 100 1.5-10.8 3219/2.5=76, 2.1/3217=73, 3215/2.5=72, 3213/2.5=71...(20) QD2 LEU 89 + QB GLN 91 OK 31 81 43 89 5.4-7.6 3200/6.2=30, 3185/5.8=30, 7.5=26, 856/7.9=19...(11) QD1 LEU 87 + QB GLN 91 OK 29 85 68 51 4.3-7.6 4.0/838=18, 318/314=15, 292/288=14, 1154/3.3=11 QD1 LEU 65 - QB GLN 391 far 5 100 5 - 3.0-38.5 QD2 LEU 45 - QB GLN 91 far 5 60 8 - 5.1-17.4 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 6.8-9.9 QD2 LEU 45 - QB GLN 391 far 0 60 0 - 7.2-34.7 QD2 LEU 89 - QB GLN 391 far 0 81 0 - 9.2-38.1 Violated in 1 structures by 0.02 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 1 out of 8 assignments used, quality = 0.85: QD1 LEU 65 + HA GLN 91 OK 85 100 85 100 3.6-10.6 2401/3.6=64, 3215/3.9=51, 3213/3.9=50, 3230/5.4=47...(17) QD1 LEU 65 - HA GLN 391 far 5 100 5 - 4.8-55.9 QD1 LEU 87 - HA GLN 91 far 2 85 3 - 3.6-9.4 QD2 LEU 89 - HA GLN 91 far 2 81 3 - 5.7-8.7 QD2 LEU 45 - HA GLN 91 far 2 60 3 - 5.6-21.6 QD2 LEU 45 - HA GLN 391 far 0 60 0 - 6.8-50.0 QD1 LEU 84 - HA GLN 91 far 0 85 0 - 9.0-12.1 Violated in 19 structures by 1.24 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.62: HA2 GLY 94 + HA GLN 91 OK 62 100 88 71 3.5-5.8 3.4/1860=38, 2.9/1861=36, 5.9/1863=22, 3222/3.9=6 HA LEU 93 - HA GLN 91 far 0 100 0 - 5.7-6.8 HA LEU 45 - HA GLN 391 far 0 98 0 - 6.7-83.2 HA LEU 45 - HA GLN 91 far 0 98 0 - 6.8-21.9 HA LEU 62 - HA GLN 91 far 0 65 0 - 7.2-11.6 HA LEU 84 - HA GLN 91 far 0 98 0 - 7.6-11.7 HA LEU 62 - HA GLN 391 far 0 65 0 - 7.6-86.2 Violated in 10 structures by 0.40 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 3 out of 11 assignments used, quality = 0.73: HA2 GLY 94 + HG2 GLN 91 OK 45 73 75 81 4.3-8.9 ~446=37, 3220/3.9=33, 3305/8.0=20, 4.9/3310=16...(7) HA LEU 62 + HG2 GLN 91 OK 30 100 40 75 4.8-15.5 2369/8296=49, 1852/7.8=30, 2368/3213=27, 8167/3310=3 HA3 GLY 94 + HG2 GLN 91 OK 30 99 40 75 5.1-8.6 ~446=37, 3309/8.0=28, 4.9/3310=16, ~447=14...(6) HA ARG 66 - HG2 GLN 91 far 8 85 10 - 6.4-16.4 HA LEU 93 - HG2 GLN 91 far 6 60 10 - 6.4-9.1 HA LEU 62 - HG2 GLN 391 far 5 100 5 - 5.6-88.1 HA LEU 45 - HG2 GLN 91 far 2 87 3 - 6.5-19.8 HA ARG 66 - HG2 GLN 391 far 2 85 3 - 6.9-90.3 HD3 PRO 112 - HG2 GLN 91 far 2 71 3 - 6.0-11.7 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 8.4-11.8 HA LEU 45 - HG2 GLN 391 far 0 87 0 - 8.7-84.4 Violated in 9 structures by 0.21 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 2.3-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.1 3.5=100 HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 8.0-14.1 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-3.8 3.5=100 HE22 GLN 105 - HG2 GLN 91 far 0 92 0 - 7.7-14.7 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 62 + HA PHE 92 OK 92 97 95 100 2.3-11.2 8281/3230=75, 147/3.7=74, 2317/3.0=72, 3238/3.0=69...(19) QD2 LEU 62 - HA PHE 392 far 5 97 5 - 3.5-57.4 QD1 LEU 73 - HA PHE 92 far 0 99 0 - 8.8-14.9 HB3 ARG 44 - HA PHE 92 far 0 83 0 - 9.3-21.4 Violated in 4 structures by 0.35 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 65 + HA PHE 92 OK 89 99 90 100 2.0-15.4 2.1/3230=92, 1171/3.0=61, 281/3240=58, 2402/3.7=47...(25) QD2 LEU 65 - HA PHE 392 far 5 99 5 - 2.9-57.3 Violated in 6 structures by 0.69 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 65 + HA PHE 92 OK 95 100 95 100 2.3-13.1 8288=83, 2.1/3229=45, 2401/3.0=42, 2395/3.7=42...(25) QD2 LEU 89 - HA PHE 92 far 9 90 10 - 4.5-8.9 QD1 LEU 65 - HA PHE 392 far 5 100 5 - 2.9-57.0 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 5.6-10.6 QD1 LEU 84 - HA PHE 92 far 0 93 0 - 7.8-13.1 QD2 LEU 45 - HA PHE 92 far 0 73 0 - 9.1-20.7 QD2 LEU 89 - HA PHE 392 far 0 90 0 - 9.9-58.8 Violated in 6 structures by 0.57 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 7 assignments used, quality = 0.00: QQG VAL 104 + HA PHE 92 poor 20 100 20 - 5.0-7.2 QD2 LEU 86 + HA PHE 92 far 2 85 3 - 4.0-11.5 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 5.9-8.8 QG2 ILE 100 + HA PHE 92 far 0 60 0 - 6.6-10.6 QD1 LEU 122 + HA PHE 92 far 0 100 0 - 8.3-15.9 QD1 LEU 122 + HA PHE 392 far 0 100 0 - 8.6-50.0 QD2 LEU 122 + HA PHE 92 far 0 100 0 - 9.9-17.4 Violated in 19 structures by 1.49 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 8 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 1.9-3.1 1716=62, 1712/3230=54, 2.9/3241=49, 278/3240=46...(23) QG ARG 66 - HA PHE 92 far 0 96 0 - 5.7-13.9 QG ARG 48 - HA PHE 92 far 0 92 0 - 6.3-16.4 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 7.3-10.0 QG ARG 48 - HA PHE 392 far 0 92 0 - 7.5-61.7 QG ARG 66 - HA PHE 392 far 0 96 0 - 8.5-68.3 QB ALA 43 - HA PHE 92 far 0 99 0 - 9.1-20.9 HG2 LYS 80 - HA PHE 92 far 0 85 0 - 9.5-22.8 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 15 assignments used, quality = 0.97: QD1 LEU 65 + HB3 PHE 92 OK 94 99 95 100 1.8-12.6 2395/2.4=80, 3230/3.0=73, 8286/1.8=51, 2401/4.0=49...(23) QD2 LEU 89 + HB3 PHE 92 OK 45 76 70 85 2.9-7.5 3200/2.4=52, 3185/1.8=52, 1170/4.0=13, 3197/4.7=11...(7) QD1 LEU 87 - HB3 PHE 47 poor 16 47 35 - 2.6-11.9 QD1 LEU 65 - HB3 PHE 47 far 6 64 10 - 4.9-7.2 QD1 LEU 65 - HB3 PHE 392 far 5 99 5 - 1.8-57.4 QD1 LEU 87 - HB3 PHE 92 far 4 81 5 - 3.9-9.7 QD2 LEU 89 - HB3 PHE 47 far 1 43 3 - 2.7-13.2 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 5.8-11.7 QD1 LEU 87 - HB3 PHE 347 far 0 47 0 - 5.9-56.7 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 7.0-12.3 QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 7.4-55.2 QD2 LEU 89 - HB3 PHE 392 far 0 76 0 - 8.1-57.9 QD2 LEU 89 - HB3 PHE 347 far 0 43 0 - 8.9-52.5 Violated in 3 structures by 0.09 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 65 + HB2 PHE 92 OK 95 100 95 100 1.9-11.3 2395/2.4=82, 3230/3.0=75, 8286=65, 2401/429=53...(22) QD2 LEU 89 + HB2 PHE 92 OK 76 90 85 99 2.0-7.0 3185=81, 3200/2.4=63, 856/3168=60, 3198/473=36...(11) QD1 LEU 65 - HB2 PHE 392 far 5 100 5 - 3.1-56.7 QD1 LEU 87 - HB2 PHE 92 far 5 93 5 - 4.2-9.9 QD1 LEU 84 - HB2 PHE 92 far 2 93 3 - 5.5-12.2 QD2 LEU 89 - HB2 PHE 392 far 0 90 0 - 7.5-58.1 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 3 out of 14 assignments used, quality = 0.89: QB ALA 95 + HB3 PHE 92 OK 73 73 100 100 3.9-5.3 3232/3.0=73, ~3241=46, 1728/4.0=44, 2.9/3245=39...(21) QB ALA 43 + HB3 PHE 47 OK 43 47 95 97 2.1-5.9 2504/2508=75, 4.8/1809=45, 1627/6.1=41, 1630/1.8=36...(8) QG ARG 66 + HB3 PHE 92 OK 26 100 43 61 3.9-13.7 8283/3233=30, 6.7/2360=17, 7.2/3236=10, 2415=10...(7) HG LEU 45 - HB3 PHE 47 far 4 36 10 - 5.5-9.7 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 7.1-9.7 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 7.2-19.3 HG12 ILE 100 - HB3 PHE 92 far 0 97 0 - 7.2-10.6 QG ARG 66 - HB3 PHE 392 far 0 100 0 - 7.5-68.2 QG ARG 74 - HB3 PHE 92 far 0 100 0 - 8.2-21.0 QB ALA 95 - HB3 PHE 347 far 0 42 0 - 8.3-50.7 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 8.9-14.4 QB ALA 43 - HB3 PHE 92 far 0 81 0 - 9.5-19.2 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 4 out of 13 assignments used, quality = 0.99: HB2 LEU 93 + HB3 PHE 92 OK 85 97 88 99 3.7-6.5 4.0/3246=63, 3271/6.7=40, ~3284=35, 1176/7.0=34...(16) HB2 LEU 65 + HB3 PHE 92 OK 79 99 80 100 4.1-16.9 3.1/3233=53, ~2395=52, ~3230=45, ~8288=45...(17) QB ARG 46 + HB3 PHE 47 OK 54 54 100 100 3.7-5.3 677/675=79, 2505/2508=70, 3.4/662=59, 6.1=54...(14) HB2 LEU 65 + HB3 PHE 47 OK 39 65 60 100 3.8-8.9 ~302=64, ~2404=52, ~2398=48, ~303=47...(13) HB2 LEU 65 - HB3 PHE 392 far 5 99 5 - 4.9-90.9 HB VAL 104 - HB3 PHE 92 far 4 71 5 - 5.4-10.1 HB3 GLN 101 - HB3 PHE 92 far 2 97 3 - 5.3-11.6 HB3 GLU 113 - HB3 PHE 392 far 2 78 3 - 6.0-87.5 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 7.6-11.7 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 8.0-13.5 HG LEU 118 - HB3 PHE 392 far 0 99 0 - 8.6-80.9 HB3 ARG 103 - HB3 PHE 92 far 0 73 0 - 9.8-15.6 HB3 GLU 81 - HB3 PHE 92 far 0 100 0 - 9.9-18.5 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 9 assignments used, quality = 0.94: QD2 LEU 62 + HB3 PHE 92 OK 92 97 95 100 1.5-10.4 147/2.4=88, 3238/1.8=81, 3228/3.0=65, 166/4.4=61...(20) HB3 ARG 44 + HB3 PHE 47 OK 28 48 70 83 3.8-7.6 3.0/1809=53, ~1810=40, 7.5/662=23, 5.8/3235=11...(7) QD1 LEU 73 - HB3 PHE 47 poor 19 65 30 - 4.7-10.4 QD2 LEU 62 - HB3 PHE 392 far 5 97 5 - 1.5-57.3 QD1 LEU 73 - HB3 PHE 92 far 0 99 0 - 7.0-13.7 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 7.5-9.6 HB3 ARG 44 - HB3 PHE 92 far 0 83 0 - 8.6-19.6 Violated in 1 structures by 0.10 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.92: QD2 LEU 62 + HB2 PHE 92 OK 92 97 95 100 1.6-9.1 147/2.4=88, 3228/3.0=64, 3237/1.8=60, 166/4.4=60...(21) QD2 LEU 62 - HB2 PHE 392 far 5 97 5 - 1.8-58.0 QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 6.8-12.9 HB3 ARG 44 - HB2 PHE 92 far 0 83 0 - 8.7-19.5 Violated in 3 structures by 0.25 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 2 out of 8 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 1.9-3.2 3.7=100 H LEU 96 + HA PHE 92 OK 76 87 100 87 2.6-5.1 3.6/3232=44, 4.6/3241=29, 440/3.6=21, 3248/3.0=16...(13) HZ PHE 92 - HA PHE 92 far 0 71 0 - 5.6-6.5 H PHE 50 - HA PHE 92 far 0 78 0 - 6.8-21.9 H PHE 50 - HA PHE 392 far 0 78 0 - 6.9-86.1 HE22 GLN 107 - HA PHE 92 far 0 89 0 - 7.3-15.2 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 8.9-12.3 HE22 GLN 59 - HA PHE 392 far 0 100 0 - 9.4-83.1 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.71: QD PHE 50 + HA PHE 92 OK 71 99 73 99 3.7-18.6 284/3230=69, 2.2/84=67, 281/3229=58, 278/3232=57...(6) QD PHE 50 - HA PHE 392 far 5 99 5 - 3.4-68.3 HD2 HIS 51 - HA PHE 92 far 2 85 3 - 5.5-25.0 HD2 HIS 51 - HA PHE 392 far 0 85 0 - 7.8-91.3 Violated in 18 structures by 2.08 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 8 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 2.9-3.7 2.9/3232=77, 439/3.6=64, 426/3.0=60, 449=53...(18) HE21 GLN 101 - HA PHE 92 far 12 100 13 - 5.8-10.1 H GLY 57 - HA PHE 92 far 0 99 0 - 7.9-16.1 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 8.2-17.7 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 9.3-11.9 HE21 GLN 64 - HA PHE 392 far 0 60 0 - 9.4-91.3 H GLY 57 - HA PHE 392 far 0 99 0 - 9.5-84.6 HE21 GLN 59 - HA PHE 392 far 0 100 0 - 9.6-81.5 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 1 out of 6 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 62 - HA PHE 92 far 5 90 5 - 5.8-13.2 H LEU 62 - HA PHE 392 far 2 90 3 - 5.7-88.2 HE1 HIS 51 - HA PHE 92 far 0 78 0 - 7.0-27.2 H GLN 64 - HA PHE 392 far 0 99 0 - 7.1-91.9 H GLN 64 - HA PHE 92 far 0 99 0 - 7.5-15.8 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 2.5-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.7 2.4=100 H LEU 96 + HB3 PHE 92 OK 47 98 53 91 4.6-6.8 3239/3.0=31, 3248/1.8=29, 3.6/3235=22, 440/3246=22...(14) HE22 GLN 107 - HB3 PHE 92 far 0 68 0 - 6.6-15.0 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 7.4-11.9 HE22 GLN 59 - HB3 PHE 392 far 0 96 0 - 7.5-82.9 QD PHE 92 - HB3 PHE 47 far 0 63 0 - 9.0-17.1 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 2 out of 13 assignments used, quality = 0.88: H ALA 95 + HB3 PHE 92 OK 68 68 100 100 4.9-5.9 3241/3.0=55, 439/4.7=52, ~1716=48, ~3232=45...(18) H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-3.4 4.1=100 HE21 GLN 101 - HB3 PHE 92 far 2 85 3 - 6.2-11.8 H GLY 57 - HB3 PHE 92 far 0 73 0 - 7.5-16.5 HE21 GLN 59 - HB3 PHE 392 far 0 78 0 - 7.6-81.1 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 7.7-18.3 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 8.0-12.2 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 8.9-14.3 H GLY 57 - HB3 PHE 392 far 0 73 0 - 8.9-84.4 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 9.2-91.1 H ALA 95 - HB3 PHE 47 far 0 38 0 - 9.5-22.6 H PHE 47 - HB3 PHE 92 far 0 97 0 - 9.7-19.8 H ALA 95 - HB3 PHE 347 far 0 38 0 - 10.0-81.1 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 1 out of 9 assignments used, quality = 0.97: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 1.9-4.0 444/1.8=93, 4.7=91, 419/4.0=62, 440/2.4=42...(23) H LEU 62 - HB3 PHE 92 poor 19 71 28 - 4.1-13.1 H LEU 62 - HB3 PHE 392 far 4 71 5 - 4.7-87.8 H GLN 64 - HB3 PHE 392 far 0 90 0 - 6.2-91.5 H GLN 64 - HB3 PHE 92 far 0 90 0 - 6.4-15.8 H GLN 64 - HB3 PHE 47 far 0 54 0 - 7.4-11.7 HE1 HIS 51 - HB3 PHE 92 far 0 95 0 - 9.2-25.0 H LEU 93 - HB3 PHE 47 far 0 61 0 - 9.6-19.7 H LEU 93 - HB3 PHE 347 far 0 61 0 - 10.0-82.1 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.2-3.2 4.0=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 7.0-18.7 H PHE 92 - HB3 PHE 347 far 0 63 0 - 8.2-84.5 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 2 out of 5 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.6 2.4=100 H LEU 96 + HB2 PHE 92 OK 58 98 68 87 4.6-6.7 3239/3.0=31, 440/444=28, 3244/1.8=25, 432/437=23...(11) HE22 GLN 107 - HB2 PHE 92 far 2 68 3 - 5.2-13.9 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 7.9-12.4 HE22 GLN 59 - HB2 PHE 392 far 0 96 0 - 8.3-83.6 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 2.1-3.4 444=95, 3246/1.8=76, 419/429=62, 422/437=54...(21) H LEU 62 - HB2 PHE 92 far 2 71 3 - 5.1-11.5 H LEU 62 - HB2 PHE 392 far 0 71 0 - 6.0-88.6 H GLN 64 - HB2 PHE 392 far 0 90 0 - 7.5-92.1 H GLN 64 - HB2 PHE 92 far 0 90 0 - 8.0-14.3 HE1 HIS 51 - HB2 PHE 92 far 0 95 0 - 9.9-25.2 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.1-2.9 4.0=99, 129/2.4=58, 419/444=49, 413/1158=46...(17) 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 5 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.2-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 93 far 4 71 5 - 4.5-9.0 QD1 LEU 45 - HB3 LEU 93 far 0 60 0 - 8.5-22.7 HG LEU 73 - HB3 LEU 93 far 0 100 0 - 8.6-19.7 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 7 assignments used, quality = 0.93: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.0-3.1 3.1=100 QB ALA 115 - QD1 LEU 93 poor 15 78 38 50 1.8-7.1 3253/2.1=19, 1687/3296=13, 1684/2.1=8, 1682/3270=7...(9) QB ALA 115 - QD1 LEU 393 far 4 78 5 - 2.7-29.8 HG LEU 62 - QD1 LEU 93 far 2 97 3 - 4.5-11.4 HG LEU 62 - QD1 LEU 393 far 0 97 0 - 5.7-57.3 HB3 LEU 45 - QD1 LEU 93 far 0 99 0 - 10.0-19.3 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 7 assignments used, quality = 0.96: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.2-3.2 3.1=100 QB ALA 115 + QD2 LEU 93 OK 35 78 73 62 1.6-5.9 1679/3318=23, 1688/3290=20, 1687/3289=12, 1682/3266=8...(10) QB ALA 115 - QD2 LEU 393 far 4 78 5 - 1.8-30.4 HG LEU 62 - QD2 LEU 93 far 0 97 0 - 5.0-9.7 HG LEU 62 - QD2 LEU 393 far 0 97 0 - 5.8-58.0 Violated in 2 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.0-3.1 3.1=100 HB3 LEU 96 - HB3 LEU 93 far 10 81 13 - 4.4-8.3 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 4.9-12.7 QD1 LEU 118 - HB3 LEU 393 far 0 98 0 - 5.7-52.1 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 7.4-12.7 QD2 LEU 118 - HB3 LEU 393 far 0 68 0 - 8.0-50.3 QD2 LEU 68 - HB3 LEU 93 far 0 63 0 - 8.3-16.3 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 15 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 poor 12 95 38 35 2.2-7.7 4.5/1199=13, 388/2.9=8, 3267/3.1=8, ~3269=6 HB VAL 104 - HB3 LEU 93 far 5 63 8 - 3.9-9.9 HB3 GLU 113 - HB3 LEU 393 far 2 85 3 - 3.4-87.6 HB2 ARG 74 - HB3 LEU 93 far 0 90 0 - 5.1-23.3 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 6.7-12.1 HG LEU 118 - HB3 LEU 393 far 0 100 0 - 7.6-81.2 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 7.8-14.2 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 7.9-13.9 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 9.2-14.3 HB2 ARG 74 - HB3 LEU 393 far 0 90 0 - 9.4-79.6 HB3 GLU 81 - HB3 LEU 93 far 0 100 0 - 9.5-23.3 HB3 PRO 112 - HB3 LEU 393 far 0 60 0 - 9.7-88.0 HB2 LEU 65 - HB3 LEU 393 far 0 98 0 - 9.7-88.7 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 9.9-14.4 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 14 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 5 68 8 - 3.9-9.9 HB2 PRO 109 - HB3 LEU 93 far 2 100 3 - 4.7-16.2 HB2 GLU 113 - HB3 LEU 393 far 0 71 0 - 4.9-87.8 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 7.1-13.0 HB2 PRO 109 - HB3 LEU 393 far 0 100 0 - 7.8-86.9 HB2 GLU 81 - HB3 LEU 93 far 0 78 0 - 7.9-22.3 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 7.9-12.7 HB3 GLU 60 - HB3 LEU 93 far 0 95 0 - 7.9-19.3 QG PRO 75 - HB3 LEU 93 far 0 100 0 - 8.0-21.2 QG PRO 75 - HB3 LEU 393 far 0 100 0 - 8.4-63.7 QB ARG 123 - HB3 LEU 93 far 0 87 0 - 9.0-16.2 QB GLU 54 - HB3 LEU 93 far 0 68 0 - 9.8-14.7 QB ARG 70 - HB3 LEU 93 far 0 95 0 - 9.9-19.2 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 6 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 7.5-12.4 HG LEU 62 - HB2 LEU 393 far 0 73 0 - 8.4-87.0 HB3 LEU 65 - HB2 LEU 393 far 0 83 0 - 8.5-89.6 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB2 LEU 93 OK 100 100 100 100 3.6-5.4 3318/3.1=93, 3261/2.9=85, 3265/3.0=72, 768/4.0=55...(18) Violated in 6 structures by 0.09 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 1.5-4.7 2.1/3261=95, 2.1/3330=67, 3311/3274=54, ~768=47...(17) Violated in 0 structures by 0.00 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.5-3.2 3332=82, 3318/881=63, 2.1/3260=44, 2.1/3330=43...(21) 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 10 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 65 - QG PRO 75 far 0 77 0 - 6.6-14.6 HG LEU 62 - HG LEU 93 far 0 73 0 - 6.9-12.1 HG LEU 62 - QG PRO 75 far 0 68 0 - 7.2-15.4 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 8.0-13.7 HB3 LEU 93 - QG PRO 75 far 0 97 0 - 8.0-21.2 HB3 LEU 93 - QG PRO 375 far 0 97 0 - 8.4-63.7 HG LEU 62 - HG LEU 393 far 0 73 0 - 9.1-89.4 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 13 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 poor 15 87 30 59 2.7-8.1 ~3270=32, ~3266=18, ~3181=10, ~369=7...(7) QD1 LEU 89 - QG PRO 75 far 12 82 15 - 3.3-14.0 ?HB3 LEU 73 - QG PRO 75 poor 10 94 33 34 2.5-8.8 8277/8.0=9, 754/8.7=7, 1931/8.0=7, 1003/995=6...(6) HG LEU 73 - QG PRO 75 far 7 96 8 - 3.5-9.1 QD1 LEU 89 - QG PRO 375 far 2 82 3 - 4.7-37.8 QD2 LEU 93 - QG PRO 375 far 0 97 0 - 5.0-35.1 QD2 LEU 93 - QG PRO 75 far 0 97 0 - 6.2-17.0 HG LEU 73 - HG LEU 93 far 0 99 0 - 8.1-20.2 QD1 LEU 45 - QG PRO 75 far 0 73 0 - 9.0-17.4 QD1 LEU 45 - HG LEU 93 far 0 78 0 - 9.6-22.7 QD1 LEU 89 - HG LEU 393 far 0 87 0 - 9.7-58.7 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 4 assignments used, quality = 0.00: QD1 LEU 86 - QG PRO 75 poor 16 63 25 - 1.7-12.3 ?HB3 LEU 73 - QG PRO 75 lone 4 87 48 9 2.5-8.8 2650/8.0=9 QD1 LEU 86 - HG LEU 93 far 0 68 0 - 5.7-13.4 Violated in 17 structures by 1.68 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 96 + HG LEU 93 OK 100 100 100 100 2.6-4.4 3318/2.1=99, 3261/389=66, 1220/1217=59, 3258/3.0=59...(14) QD1 LEU 96 - QG PRO 75 far 0 97 0 - 8.0-18.5 QD1 LEU 96 - QG PRO 375 far 0 97 0 - 9.7-34.1 QD1 LEU 96 - HG LEU 393 far 0 100 0 - 9.8-56.2 Violated in 0 structures by 0.00 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 2 out of 18 assignments used, quality = 0.66: HG LEU 89 + QD2 LEU 93 OK 49 83 65 91 1.9-9.5 3270/2.1=75, 5.4/1147=25, 3181=21, 3.0/369=16...(8) HG3 PRO 109 + QD2 LEU 93 OK 33 100 40 82 1.9-8.6 2.3/3276=57, ~3275=36, 1682/3253=10, 5.0/1258=6...(10) HB2 ARG 108 - QD2 LEU 93 far 12 96 13 - 4.2-11.1 QB LEU 84 - QD2 LEU 93 far 7 100 8 - 4.8-11.2 QD LYS 80 - QD2 LEU 93 far 5 97 5 - 3.9-15.9 HG3 PRO 109 - QD2 LEU 393 far 2 100 3 - 5.0-54.6 HB2 ARG 108 - QD2 LEU 393 far 2 96 3 - 2.2-56.5 HB2 LEU 86 - QD2 LEU 93 far 2 95 3 - 4.9-12.3 QE MET 83 - QD2 LEU 93 far 2 78 3 - 5.2-13.7 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 5.7-10.6 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 6.1-58.2 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 6.3-9.5 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 7.6-12.1 HB2 LEU 86 - QD2 LEU 393 far 0 95 0 - 8.7-50.8 HG LEU 89 - QD2 LEU 393 far 0 83 0 - 9.3-55.3 HG2 ARG 70 - QD2 LEU 93 far 0 99 0 - 9.4-18.7 Violated in 11 structures by 0.37 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 2 out of 15 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 GLN 101 + QD2 LEU 93 OK 24 83 48 60 2.3-7.1 4065/3318=30, 3.0/3269=20, 4.5/3291=10, 388/881=10...(6) HB3 PRO 112 - QD2 LEU 93 far 10 78 13 - 4.2-9.0 HG LEU 118 - QD2 LEU 93 far 5 100 5 - 3.9-9.3 HB3 GLU 113 - QD2 LEU 393 far 2 96 3 - 2.2-58.6 HG LEU 118 - QD2 LEU 393 far 0 100 0 - 5.7-53.3 HB2 ARG 74 - QD2 LEU 93 far 0 98 0 - 5.9-19.4 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 6.5-11.1 HB2 ARG 74 - QD2 LEU 393 far 0 98 0 - 6.5-47.5 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 6.6-11.2 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 6.7-12.7 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.7-9.5 HB3 GLU 81 - QD2 LEU 93 far 0 98 0 - 6.7-18.0 HB3 PRO 112 - QD2 LEU 393 far 0 78 0 - 7.7-55.4 HB2 LEU 65 - QD2 LEU 393 far 0 90 0 - 8.2-56.4 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 18 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 5 92 5 - 1.8-10.6 HB2 GLU 113 - QD2 LEU 393 far 2 97 3 - 3.3-58.0 QG PRO 75 - QD2 LEU 393 far 0 85 0 - 5.0-35.1 HB2 PRO 109 - QD2 LEU 393 far 0 92 0 - 5.5-56.5 HB2 GLU 81 - QD2 LEU 93 far 0 99 0 - 5.6-17.3 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 5.8-8.8 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 6.2-11.1 QG PRO 75 - QD2 LEU 93 far 0 85 0 - 6.2-17.0 QB GLU 76 - QD2 LEU 93 far 0 92 0 - 6.5-19.4 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 7.3-10.5 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 7.7-11.6 QB ARG 70 - QD2 LEU 93 far 0 65 0 - 7.7-16.4 QB GLN 82 - QD2 LEU 93 far 0 99 0 - 8.3-13.3 QB GLN 82 - QD2 LEU 393 far 0 99 0 - 8.7-36.2 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 8.8-11.4 HB3 GLU 60 - QD2 LEU 93 far 0 100 0 - 8.9-14.9 QB GLU 76 - QD2 LEU 393 far 0 92 0 - 9.3-33.7 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 12 assignments used, quality = 0.84: QG GLN 105 + QD2 LEU 93 OK 63 68 93 99 1.8-5.7 3273/2.1=58, 2.3/1342=46, 2.3/1231=46, ~1224=38...(12) HG2 GLN 101 + QD2 LEU 93 OK 56 100 68 83 2.3-7.3 3324/3318=42, 1174/1180=24, 3.5/3291=18, 1183/3289=18...(9) HB2 PRO 58 - QD2 LEU 93 far 6 85 8 - 5.1-8.2 HG2 GLU 67 - QD2 LEU 93 far 3 100 3 - 3.7-15.8 HG2 GLU 114 - QD2 LEU 93 far 2 90 3 - 5.1-10.1 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 5.7-11.7 HB2 PRO 58 - QD2 LEU 393 far 0 85 0 - 6.1-56.3 HG2 GLU 114 - QD2 LEU 393 far 0 90 0 - 6.5-55.9 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 7.3-11.0 HG2 GLU 76 - QD2 LEU 93 far 0 95 0 - 8.2-20.9 HG2 GLU 76 - QD2 LEU 393 far 0 95 0 - 9.2-49.9 QG GLN 105 - QD2 LEU 393 far 0 68 0 - 9.2-40.7 Violated in 5 structures by 0.10 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 1 out of 18 assignments used, quality = 0.35: HG LEU 89 + QD1 LEU 93 OK 35 83 73 58 1.7-7.8 3266/2.1=36, 5.4/1148=19, ~369=9, ~853=7 HG3 PRO 109 - QD1 LEU 93 far 12 100 13 - 2.0-10.6 HB2 ARG 108 - QD1 LEU 93 far 12 96 13 - 3.4-12.4 QB LEU 84 - QD1 LEU 93 far 7 100 8 - 4.6-11.8 HG3 PRO 109 - QD1 LEU 393 far 2 100 3 - 3.2-53.9 HB2 LEU 62 - QD1 LEU 93 far 2 100 3 - 4.2-11.5 QD LYS 80 - QD1 LEU 93 far 2 97 3 - 4.7-15.3 HB2 ARG 108 - QD1 LEU 393 far 2 96 3 - 2.1-55.5 HB2 LEU 86 - QD1 LEU 93 far 2 95 3 - 4.2-11.3 QE MET 83 - QD1 LEU 93 far 0 78 0 - 5.1-13.6 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 6.6-12.0 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 7.4-57.5 HB2 LEU 86 - QD1 LEU 393 far 0 95 0 - 8.1-52.5 HG LEU 89 - QD1 LEU 393 far 0 83 0 - 8.2-56.9 HG2 ARG 70 - QD1 LEU 93 far 0 99 0 - 9.2-18.4 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 9.5-14.2 HB2 LEU 45 - QD1 LEU 93 far 0 100 0 - 9.9-19.2 Violated in 14 structures by 1.16 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 16 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 99 1.9-2.6 3.1=92, ~3253=25, 4.0/3300=25, 1176/3298=23...(13) HB3 GLN 101 - QD1 LEU 93 far 15 99 15 - 3.7-8.2 HB VAL 104 - QD1 LEU 93 far 6 78 8 - 3.9-7.8 HG LEU 118 - QD1 LEU 393 far 2 98 3 - 4.1-52.6 HB3 GLU 113 - QD1 LEU 393 far 2 71 3 - 1.8-57.9 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 5.1-11.4 HB3 GLU 81 - QD1 LEU 93 far 0 100 0 - 5.4-17.7 HB2 ARG 74 - QD1 LEU 93 far 0 78 0 - 5.7-19.4 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 6.9-10.6 HB2 LEU 65 - QD1 LEU 393 far 0 100 0 - 7.2-57.3 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 7.8-11.3 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 8.1-12.4 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 8.1-12.3 HB2 ARG 74 - QD1 LEU 393 far 0 78 0 - 8.5-50.0 HG LEU 122 - QD1 LEU 393 far 0 98 0 - 8.8-49.4 HB VAL 104 - QD1 LEU 393 far 0 78 0 - 9.1-52.8 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 20 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 5 92 5 - 3.2-11.6 HB2 GLU 81 - QD1 LEU 93 far 2 99 3 - 3.9-17.7 HB2 GLU 113 - QD1 LEU 393 far 2 97 3 - 3.1-57.4 HB2 PRO 109 - QD1 LEU 393 far 2 92 3 - 3.9-53.9 QG PRO 75 - QD1 LEU 93 far 0 85 0 - 5.5-16.3 QB GLU 76 - QD1 LEU 93 far 0 92 0 - 6.1-19.7 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 6.4-11.0 HB3 GLU 60 - QD1 LEU 93 far 0 100 0 - 6.5-17.0 QB GLN 82 - QD1 LEU 393 far 0 99 0 - 6.5-37.8 QG PRO 75 - QD1 LEU 393 far 0 85 0 - 6.7-36.6 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 7.1-11.6 QB ARG 70 - QD1 LEU 93 far 0 65 0 - 7.6-15.7 QB GLN 82 - QD1 LEU 93 far 0 99 0 - 7.7-13.5 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 8.3-12.7 QB GLU 54 - QD1 LEU 93 far 0 96 0 - 9.4-13.4 HB2 ARG 103 - QD1 LEU 393 far 0 97 0 - 9.5-51.3 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 9.6-12.2 HB2 GLU 81 - QD1 LEU 393 far 0 99 0 - 9.7-58.6 HG LEU 93 - QD1 LEU 393 far 0 98 0 - 9.9-58.9 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 1 out of 13 assignments used, quality = 0.60: QG GLN 105 + QD1 LEU 93 OK 60 68 90 98 1.7-5.6 3.3/3279=51, 2.3/1224=48, 2.3/1230=35, 3269/2.1=34...(12) HG2 GLN 101 - QD1 LEU 93 poor 18 100 28 65 3.5-8.4 3269/2.1=31, 1174/3298=20, 1183/3296=8, 1221/1224=8...(9) HG2 GLU 114 - QD1 LEU 93 far 5 90 5 - 4.6-11.6 HG2 GLU 85 - QD1 LEU 93 far 5 90 5 - 5.1-12.5 HG2 GLU 67 - QD1 LEU 93 far 3 100 3 - 4.2-16.6 HB2 PRO 58 - QD1 LEU 93 far 2 85 3 - 3.2-10.8 HB2 PRO 58 - QD1 LEU 393 far 0 85 0 - 5.9-55.6 HG2 GLU 114 - QD1 LEU 393 far 0 90 0 - 6.6-55.3 HG2 GLU 76 - QD1 LEU 93 far 0 95 0 - 7.1-21.1 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 7.9-12.0 HG3 GLU 60 - QD1 LEU 93 far 0 83 0 - 8.1-16.9 HG2 GLU 85 - QD1 LEU 393 far 0 90 0 - 8.5-55.0 QG GLN 105 - QD1 LEU 393 far 0 68 0 - 8.6-40.1 Violated in 10 structures by 0.45 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 95 + HA LEU 93 OK 97 100 98 100 4.3-5.6 1725/3.6=59, 1716/5.3=41, 3311/3260=39, 1728/428=36...(21) HG2 LYS 80 - HA LEU 93 far 0 99 0 - 7.4-23.2 QG ARG 48 - HA LEU 393 far 0 100 0 - 7.7-59.0 QG ARG 48 - HA LEU 93 far 0 100 0 - 8.0-18.9 QG ARG 74 - HA LEU 93 far 0 60 0 - 8.1-21.9 QG ARG 66 - HA LEU 93 far 0 73 0 - 8.6-14.1 Violated in 20 structures by 1.01 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.25: HD3 PRO 109 + QD1 LEU 93 OK 25 87 38 77 3.0-10.6 3276/2.1=68, ~3266=19, 3670=7, 4.8/1251=2 HD3 PRO 109 - QD1 LEU 393 far 2 87 3 - 3.3-54.6 HA ARG 70 - QD1 LEU 93 far 0 100 0 - 6.7-16.9 Violated in 19 structures by 3.65 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.30: HD3 PRO 109 + QD2 LEU 93 OK 30 71 50 85 3.1-8.9 3275/2.1=72, 2.3/3266=31, 5.6/1258=7, 7.1/3715=6...(7) HD3 PRO 109 - QD2 LEU 393 far 2 71 3 - 4.1-55.2 HA ARG 70 - QD2 LEU 93 far 0 99 0 - 8.2-17.4 Violated in 17 structures by 2.76 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 2 out of 7 assignments used, quality = 0.88: HA GLU 90 + HB2 LEU 93 OK 68 89 95 81 3.0-7.1 ~1147=46, ~1148=43, 2.9/3280=22, 3208/1176=17 HA PHE 92 + HB2 LEU 93 OK 61 63 100 97 5.5-6.0 6.1=58, ~428=45, 6.4/3271=44, 6.8/1176=34...(10) HB3 SER 111 - HB2 LEU 93 poor 16 65 25 - 4.5-13.8 HD2 PRO 75 - HB2 LEU 93 far 0 81 0 - 6.9-21.6 HB3 SER 111 - HB2 LEU 393 far 0 65 0 - 7.4-89.1 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 8.0-12.7 HD2 PRO 75 - HB2 LEU 393 far 0 81 0 - 8.6-83.1 Violated in 1 structures by 0.03 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 2 out of 18 assignments used, quality = 0.91: HA GLN 105 + QD2 LEU 93 OK 81 93 90 97 1.7-5.8 3279/2.1=58, 3.0/3295=40, ~1217=34, 3.3/3269=26...(10) HA LEU 89 + QD2 LEU 93 OK 53 73 85 85 1.8-8.7 3.6/1147=43, 4.3/3266=24, 364=20, 1386/6.7=17...(9) HA PRO 112 - QD2 LEU 93 poor 16 83 33 61 4.0-7.7 111/3290=23, 3.6/3753=15, 3.6/3775=11, 108/3289=9...(9) QA GLY 106 - QD2 LEU 93 far 15 99 15 - 4.1-8.0 HA ALA 115 - QD2 LEU 93 poor 12 76 33 50 3.1-9.1 2.1/3253=23, 3.0/3293=9, 3887/3266=7, ~1684=7...(8) HA GLN 91 - QD2 LEU 93 far 5 97 5 - 4.1-7.3 HA GLN 59 - QD2 LEU 93 far 2 100 3 - 4.8-11.3 HA ALA 115 - QD2 LEU 393 far 2 76 3 - 3.8-54.6 QA GLY 106 - QD2 LEU 393 far 0 99 0 - 6.5-37.5 HA PRO 112 - QD2 LEU 393 far 0 83 0 - 6.8-56.9 HA GLN 105 - QD2 LEU 393 far 0 93 0 - 7.7-56.7 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 8.0-57.0 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 8.0-12.0 HA GLN 82 - QD2 LEU 93 far 0 99 0 - 8.3-14.3 HA LEU 89 - QD2 LEU 393 far 0 73 0 - 8.4-55.4 HA GLN 71 - QD2 LEU 93 far 0 85 0 - 8.9-19.3 QA GLY 121 - QD2 LEU 393 far 0 89 0 - 9.1-32.2 QA GLY 127 - QD2 LEU 393 far 0 99 0 - 10.0-25.5 Violated in 2 structures by 0.06 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 23 assignments used, quality = 0.81: HA GLN 105 + QD1 LEU 93 OK 81 100 85 95 1.8-6.7 3.3/3273=40, 3.0/3301=37, ~1217=35, 3278/2.1=31...(10) QA GLY 106 - QD1 LEU 93 poor 16 81 20 - 4.0-9.3 HA GLN 91 - QD1 LEU 93 far 15 100 15 - 1.9-7.0 HA PHE 92 - QD1 LEU 93 far 12 83 15 - 4.3-7.0 HA PRO 112 - QD1 LEU 93 far 12 99 13 - 3.2-9.1 HB3 SER 111 - QD1 LEU 93 lone 3 81 28 12 2.6-10.5 ~3737=8, 3.8/1265=2 HA GLN 59 - QD1 LEU 93 far 2 89 3 - 2.2-13.8 HD2 PRO 75 - QD1 LEU 93 far 0 65 0 - 5.3-18.4 HA PRO 112 - QD1 LEU 393 far 0 99 0 - 5.7-58.2 HB3 SER 111 - QD1 LEU 393 far 0 81 0 - 5.9-59.1 QA GLY 106 - QD1 LEU 393 far 0 81 0 - 6.8-37.0 QA GLY 121 - QD1 LEU 393 far 0 100 0 - 6.9-31.6 HA GLN 82 - QD1 LEU 93 far 0 83 0 - 7.1-14.7 HA GLN 71 - QD1 LEU 93 far 0 99 0 - 7.3-19.8 HA GLN 105 - QD1 LEU 393 far 0 100 0 - 7.5-56.0 HA GLN 82 - QD1 LEU 393 far 0 83 0 - 8.1-55.1 HD2 PRO 75 - QD1 LEU 393 far 0 65 0 - 8.1-51.4 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 8.3-56.2 HA PHE 92 - QD1 LEU 393 far 0 83 0 - 8.5-59.0 HB3 SER 79 - QD1 LEU 93 far 0 73 0 - 8.5-17.9 HB3 SER 79 - QD1 LEU 393 far 0 73 0 - 9.0-55.9 QA GLY 127 - QD1 LEU 393 far 0 100 0 - 9.6-24.8 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 9.7-14.1 Violated in 13 structures by 0.76 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 1.9-3.2 1176=89, 1178/1.8=88, 422/4.0=64, 1180/3.1=64...(20) H GLU 90 + HB2 LEU 93 OK 39 68 70 81 4.3-8.2 1147/3.1=48, 1148/3.1=43, 2.9/3277=27, 406/7.2=14 H ALA 117 - HB2 LEU 93 far 0 95 0 - 7.8-15.3 H ALA 61 - HB2 LEU 93 far 0 90 0 - 8.9-15.6 H ALA 117 - HB2 LEU 393 far 0 95 0 - 9.3-82.5 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 5 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-2.9 4.0=100 H LEU 62 - HB2 LEU 93 far 0 93 0 - 7.8-13.3 HE1 HIS 51 - HB2 LEU 93 far 0 73 0 - 8.4-22.8 H LEU 62 - HB2 LEU 393 far 0 93 0 - 9.8-88.2 H LEU 45 - HB2 LEU 93 far 0 76 0 - 9.8-23.2 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 3.3-3.6 765=98, 3285/3.0=60, 3294/3.1=51, 422/1178=49...(18) H LEU 62 - HB3 LEU 93 far 0 78 0 - 7.5-14.0 HE1 HIS 51 - HB3 LEU 93 far 0 90 0 - 8.8-22.3 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 2.6-3.9 1178=97, 1176/1.8=91, 422/765=66, 1180/3.1=61...(17) H ALA 61 - HB3 LEU 93 far 0 99 0 - 8.0-15.9 H ALA 117 - HB3 LEU 93 far 0 81 0 - 8.4-15.5 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.87: QD PHE 92 + HG LEU 93 OK 82 83 100 99 2.3-5.7 4.6/3285=56, ~3290=52, 3296/2.1=46, 3289/2.1=46...(14) H LEU 96 + HG LEU 93 OK 26 100 28 96 5.3-7.3 1188/3265=55, 3289/2.1=39, 1864/389=29, 440/3285=24...(14) QD PHE 92 - QG PRO 75 far 2 77 3 - 5.9-16.3 HE22 GLN 59 - HG LEU 93 far 2 73 3 - 2.4-15.7 QD PHE 92 - HG LEU 393 far 0 83 0 - 9.0-69.9 QD PHE 92 - QG PRO 375 far 0 77 0 - 9.1-46.2 Violated in 9 structures by 0.16 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.72 A): 1 out of 6 assignments used, quality = 0.98: H LEU 93 + HG LEU 93 OK 98 99 100 100 1.6-4.2 3294/2.1=59, 765/3.0=57, 3300/2.1=56, 2.9/389=55...(17) H LEU 62 - HG LEU 93 far 0 78 0 - 8.1-14.2 H GLN 64 - QG PRO 75 far 0 90 0 - 8.4-15.8 H LEU 93 - QG PRO 75 far 0 95 0 - 8.5-18.6 H LEU 93 - QG PRO 375 far 0 95 0 - 9.0-65.6 H LEU 62 - QG PRO 75 far 0 73 0 - 9.0-16.6 Violated in 11 structures by 0.19 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.93: H VAL 77 + QG PRO 75 OK 76 90 88 96 2.4-6.3 294/4.8=56, 304/2.2=41, 1017=34, 1737/1731=25...(9) H GLY 94 + HG LEU 93 OK 73 73 100 100 3.5-5.3 3.6/389=70, 1180/2.1=66, 1176/3.0=65, 438/2718=64...(16) H VAL 77 - QG PRO 375 far 2 90 3 - 5.8-64.3 H ALA 61 - HG LEU 93 far 0 95 0 - 8.4-15.7 H GLY 94 - QG PRO 75 far 0 78 0 - 9.3-20.4 H ARG 123 - HG LEU 93 far 0 95 0 - 9.6-17.0 Violated in 3 structures by 0.05 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 11 assignments used, quality = 0.00: HA GLU 85 - QD1 LEU 93 poor 13 60 45 46 3.5-10.4 3288/2.1=23, 2.5/3033=19, 3032=13 HA ALA 102 - QD1 LEU 93 poor 11 57 20 - 3.2-8.1 HD2 PRO 58 - QD1 LEU 93 far 2 97 3 - 3.9-13.3 HA GLU 114 - QD1 LEU 393 far 2 92 3 - 5.4-54.2 HA ARG 74 - QD1 LEU 93 far 0 57 0 - 6.6-18.4 HA TYR 52 - QD1 LEU 93 far 0 100 0 - 6.8-11.3 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 7.0-12.5 HA ALA 63 - QD1 LEU 93 far 0 100 0 - 7.7-14.1 HA TYR 52 - QD1 LEU 393 far 0 100 0 - 8.7-59.6 HD2 PRO 58 - QD1 LEU 393 far 0 97 0 - 8.9-53.6 HA ALA 63 - QD1 LEU 393 far 0 100 0 - 9.8-58.0 Violated in 14 structures by 0.77 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 2 out of 11 assignments used, quality = 0.50: HA LEU 96 + QD2 LEU 93 OK 32 83 40 95 5.1-7.5 3.7/3318=77, 3.0/3289=34, 3368/1180=32, 3369/4.7=30...(8) HA GLU 85 + QD2 LEU 93 OK 27 95 38 75 4.6-9.6 3287/2.1=65, ~3033=16, 409/1147=9, 325/369=6 HD2 PRO 58 - QD2 LEU 93 far 5 100 5 - 5.1-11.2 HA GLU 114 - QD2 LEU 393 far 2 100 3 - 4.5-54.9 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 6.1-12.1 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 6.2-10.8 HA TYR 52 - QD2 LEU 393 far 0 92 0 - 8.1-59.2 HA ALA 63 - QD2 LEU 93 far 0 92 0 - 8.5-12.3 HA LEU 68 - QD2 LEU 93 far 0 85 0 - 9.2-17.8 HD2 PRO 58 - QD2 LEU 393 far 0 100 0 - 9.2-54.4 HA ALA 63 - QD2 LEU 393 far 0 92 0 - 9.4-57.0 Violated in 20 structures by 0.89 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 2 out of 5 assignments used, quality = 0.99: QD PHE 92 + QD2 LEU 93 OK 95 96 100 99 1.9-3.3 2.2/3290=58, 148/3318=56, 3284/2.1=40, 4.6/3294=39...(21) H LEU 96 + QD2 LEU 93 OK 81 100 85 96 4.3-5.6 1188/3318=60, 3.0/3288=27, 1864/881=25, 432/1180=20...(16) HE22 GLN 59 - QD2 LEU 93 far 2 90 3 - 3.5-12.2 QD PHE 92 - QD2 LEU 393 far 0 96 0 - 7.5-40.3 HE22 GLN 59 - QD2 LEU 393 far 0 90 0 - 8.3-54.9 Violated in 0 structures by 0.00 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.99: QE PHE 92 + QD2 LEU 93 OK 99 100 100 99 1.8-4.8 165/3318=72, 2.2/3289=45, ~3284=35, ~3296=30...(17) QE PHE 92 - QD2 LEU 393 far 0 100 0 - 6.8-40.1 QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.2-12.3 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 7.8-38.2 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 8.9-16.6 Violated in 2 structures by 0.02 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 6 assignments used, quality = 0.95: H ALA 95 + QD2 LEU 93 OK 78 78 100 100 4.7-5.7 431/1180=69, 439/3294=66, 1113/3318=50, 6.6/881=45...(20) HE21 GLN 101 + QD2 LEU 93 OK 77 92 85 98 3.1-7.8 1201/3318=68, 1199/3.1=66, 3.5/3269=39, 455/3.9=31...(10) HE21 GLN 59 - QD2 LEU 93 far 2 87 3 - 4.3-12.3 H LEU 122 - QD2 LEU 93 far 0 98 0 - 7.1-11.5 H GLY 57 - QD2 LEU 93 far 0 83 0 - 8.2-13.0 HE21 GLN 59 - QD2 LEU 393 far 0 87 0 - 9.0-53.4 Violated in 1 structures by 0.01 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 4.0-4.7 1180=99, 1176/3.1=81, 3.6/881=81, 3298/2.1=78...(22) H ALA 117 - QD2 LEU 93 far 4 81 5 - 4.2-10.4 H ALA 117 - QD2 LEU 393 far 2 81 3 - 5.9-54.2 H ARG 123 - QD2 LEU 93 far 0 76 0 - 7.0-12.8 H VAL 77 - QD2 LEU 393 far 0 100 0 - 8.3-50.3 H ALA 61 - QD2 LEU 93 far 0 99 0 - 8.5-12.0 H ALA 61 - QD2 LEU 393 far 0 99 0 - 9.1-58.8 Violated in 1 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 2 out of 7 assignments used, quality = 0.87: H VAL 104 + QD2 LEU 93 OK 83 99 88 97 3.8-6.4 3299/2.1=66, 725/3318=64, 637/3295=59, 6.5/3278=17...(6) H ALA 115 + QD2 LEU 93 OK 25 97 35 73 4.7-8.3 2.9/3253=25, 3698/3266=20, 566/1264=14, 3356/3318=12...(12) H ALA 115 - QD2 LEU 393 far 2 97 3 - 3.0-56.3 H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.4-11.7 H ARG 70 - QD2 LEU 93 far 0 100 0 - 8.6-16.6 H GLY 121 - QD2 LEU 393 far 0 99 0 - 9.2-50.3 H GLY 128 - QD2 LEU 393 far 0 87 0 - 9.9-38.7 Violated in 13 structures by 0.37 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.8-3.5 2718/2.1=78, 2.9/881=74, 767=69, 3300/2.1=68...(22) H LEU 62 - QD2 LEU 393 far 0 93 0 - 7.2-59.0 H LEU 62 - QD2 LEU 93 far 0 93 0 - 7.5-10.1 HE1 HIS 51 - QD2 LEU 93 far 0 73 0 - 9.0-19.2 H GLN 64 - QD2 LEU 93 far 0 100 0 - 9.4-12.4 H GLN 64 - QD2 LEU 393 far 0 100 0 - 9.9-58.2 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 5 assignments used, quality = 0.98: H GLN 105 + QD2 LEU 93 OK 98 98 100 100 2.7-5.7 1217/2.1=97, 1220/3318=65, 3301/2.1=56, ~3279=52...(10) H GLU 60 - QD2 LEU 93 far 0 97 0 - 6.8-12.7 H CYS 69 - QD2 LEU 93 far 0 83 0 - 7.3-15.1 H GLN 105 - QD2 LEU 393 far 0 98 0 - 9.2-55.3 H SER 79 - QD2 LEU 93 far 0 68 0 - 9.9-16.6 Violated in 5 structures by 0.15 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 2 out of 5 assignments used, quality = 0.97: QD PHE 92 + QD1 LEU 93 OK 95 96 100 100 1.8-5.5 3284/2.1=60, ~3290=58, 4.6/3300=57, 3289/2.1=50...(18) H LEU 96 + QD1 LEU 93 OK 41 100 43 98 5.0-7.2 3289/2.1=43, 1864/3.9=32, 440/3300=28, 432/3298=28...(17) QD PHE 92 - QD1 LEU 393 far 2 96 3 - 6.0-41.3 HE22 GLN 59 - QD1 LEU 93 far 2 90 3 - 2.4-14.5 HE22 GLN 59 - QD1 LEU 393 far 0 90 0 - 9.6-54.1 Violated in 4 structures by 0.05 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 4 assignments used, quality = 0.97: HE21 GLN 105 + QD1 LEU 93 OK 97 99 98 100 2.1-5.1 1224=88, 1342/2.1=86, 2.3/3273=74, 1.7/1230=69...(9) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 7.2-11.6 QD PHE 47 - QD1 LEU 393 far 0 99 0 - 7.7-36.2 HE21 GLN 105 - QD1 LEU 393 far 0 99 0 - 9.3-58.4 Violated in 0 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.62 A): 1 out of 9 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 2.7-4.8 1180/2.1=82, 1176/3271=80, 5.0=80, 1178/3.1=73...(20) H ALA 61 - QD1 LEU 93 far 2 99 3 - 5.9-14.4 H ALA 117 - QD1 LEU 93 far 2 81 3 - 4.6-12.7 H ALA 117 - QD1 LEU 393 far 0 81 0 - 6.7-53.5 H ALA 61 - QD1 LEU 393 far 0 99 0 - 9.3-58.0 H ARG 123 - QD1 LEU 93 far 0 76 0 - 9.4-14.9 H VAL 77 - QD1 LEU 93 far 0 100 0 - 9.5-19.7 H VAL 77 - QD1 LEU 393 far 0 100 0 - 9.8-52.8 H ARG 123 - QD1 LEU 393 far 0 76 0 - 9.9-48.2 Violated in 9 structures by 0.07 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 1 out of 9 assignments used, quality = 0.33: H VAL 104 + QD1 LEU 93 OK 33 90 40 92 4.4-8.0 3293/2.1=62, 4.6/3301=50, 6.5/3279=39, 7.3/3273=24...(6) H ALA 115 - QD1 LEU 93 far 15 100 15 - 4.2-9.6 H ALA 115 - QD1 LEU 393 far 5 100 5 - 3.5-55.6 H ARG 70 - QD1 LEU 93 far 0 96 0 - 7.2-16.1 H GLY 121 - QD1 LEU 393 far 0 90 0 - 8.1-49.6 H GLY 121 - QD1 LEU 93 far 0 90 0 - 9.2-14.0 H VAL 104 - QD1 LEU 393 far 0 90 0 - 9.4-52.9 H GLU 41 - QD1 LEU 93 far 0 95 0 - 9.7-21.2 H GLY 128 - QD1 LEU 393 far 0 97 0 - 10.0-37.9 Violated in 19 structures by 1.85 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 8 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.7-4.1 2718/2.1=82, 3294/2.1=75, 4.7=71, 765/3.1=68...(23) H LEU 62 - QD1 LEU 93 far 2 93 3 - 5.2-12.3 H LEU 62 - QD1 LEU 393 far 0 93 0 - 7.9-58.3 H GLN 64 - QD1 LEU 93 far 0 100 0 - 8.2-14.2 HE1 HIS 51 - QD1 LEU 93 far 0 73 0 - 8.6-16.9 H GLN 64 - QD1 LEU 393 far 0 100 0 - 9.3-59.2 H LEU 45 - QD1 LEU 93 far 0 76 0 - 9.3-18.1 H LEU 93 - QD1 LEU 393 far 0 100 0 - 9.4-58.9 Violated in 1 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.60: H GLN 105 + QD1 LEU 93 OK 60 71 85 100 2.5-7.1 3.0/3279=86, 1217/2.1=71, 3295/2.1=66, 4.4/3273=52...(10) H GLU 60 - QD1 LEU 93 far 2 68 3 - 4.4-14.9 H GLN 105 - QD1 LEU 393 far 0 71 0 - 8.7-54.4 H SER 79 - QD1 LEU 93 far 0 97 0 - 10.0-16.4 Violated in 13 structures by 0.52 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.81: HE22 GLN 101 + HA2 GLY 94 OK 81 99 85 96 3.5-8.0 456=38, 456/1.8=32, ~455=30, 1.7/3303=28...(13) HE22 GLN 105 - HA2 GLY 94 poor 14 71 33 60 2.7-9.5 1231/6.2=20, 1230/6.2=18, 521/5.3=16, 433/2.9=14...(6) HE22 GLN 71 - HA2 GLY 94 far 0 100 0 - 6.9-28.2 Violated in 7 structures by 0.54 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 2 out of 5 assignments used, quality = 0.96: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.8-3.5 3.4=100 HE21 GLN 101 + HA2 GLY 94 OK 40 99 43 94 4.4-7.9 1.7/3302=46, 455/1.8=32, ~3306=31, 1199/5.9=20...(16) H PHE 47 - HA2 GLY 94 far 0 78 0 - 8.9-23.6 HE21 GLN 59 - HA2 GLY 94 far 0 97 0 - 9.0-17.6 H PHE 47 - HA2 GLY 394 far 0 78 0 - 9.0-80.8 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HA2 GLY 94 OK 99 99 100 100 4.8-5.5 422/2.9=92, 439/3.4=70, 5.9=58, 765/5.9=46...(20) HE1 HIS 51 - HA2 GLY 94 lone 3 90 23 16 4.8-25.6 1726/4.9=15 Violated in 20 structures by 0.26 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.85: HE22 GLN 101 + HA3 GLY 94 OK 81 99 85 96 2.1-6.9 456/1.8=40, 1.7/3307=38, 456=31, 433/2.9=26...(13) HE22 GLN 105 + HA3 GLY 94 OK 21 71 48 62 2.2-10.2 1231/6.2=21, 1230/6.2=19, 521/5.3=17, 433/2.9=14...(6) HE22 GLN 71 - HA3 GLY 94 far 0 100 0 - 8.3-29.0 Violated in 6 structures by 0.29 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 3 assignments used, quality = 0.97: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 2.9-3.5 3.4=100 HE21 GLN 101 + HA3 GLY 94 OK 62 99 65 96 2.8-7.1 1.7/3306=43, 455=37, ~3302=35, ~456=22...(17) HE21 GLN 59 - HA3 GLY 94 far 0 97 0 - 7.8-17.7 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 2.3-2.9 2.9=100 H ALA 61 - HA3 GLY 94 far 0 100 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + HA3 GLY 94 OK 99 99 100 100 4.9-5.5 422/2.9=91, 439/3.4=69, 5.9=56, 765/5.9=45...(18) HE1 HIS 51 - HA3 GLY 94 poor 18 90 20 - 4.6-24.8 H LEU 62 - HA3 GLY 94 far 0 78 0 - 9.8-14.1 Violated in 19 structures by 0.43 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 3 out of 8 assignments used, quality = 0.88: HG2 GLN 91 + QB ALA 95 OK 55 63 93 95 1.9-5.5 3.5/1719=44, 3.5/1720=28, 8296/1711=24, 2045/8174=23...(17) QB ALA 61 + QB ALA 95 OK 51 65 90 87 2.6-12.4 1667/1723=30, 1665/246=27, 1598/1712=26, 1597/1711=22...(13) HG LEU 96 + QB ALA 95 OK 43 99 45 97 2.7-6.3 2.1/3311=54, 1185/3.6=52, 3330/3274=27, ~1113=26...(15) QB ALA 61 - QB ALA 395 far 3 65 5 - 4.0-31.1 QB ARG 66 - QB ALA 95 far 0 100 0 - 7.0-12.9 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 8.8-15.3 QB ARG 66 - QB ALA 395 far 0 100 0 - 9.2-39.2 HB2 LEU 122 - QB ALA 395 far 0 87 0 - 9.3-48.7 Violated in 3 structures by 0.02 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 96 + QB ALA 95 OK 95 100 95 100 2.6-5.8 252/246=66, 1189/3.6=59, 1112/1111=55, 1749/1713=54...(28) Violated in 17 structures by 0.54 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.4-3.9 3.7=100 Violated in 3 structures by 0.01 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 - 9.3-30.6 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 4 out of 6 assignments used, quality = 0.97: HB2 GLN 101 + HB3 LEU 96 OK 83 98 85 100 1.2-6.6 3506/3.1=61, 3.0/3335=54, ~3509=51, 4060/3.1=48...(34) HG3 GLN 101 + HB3 LEU 96 OK 65 100 65 100 1.5-6.9 4092/3.1=65, 3.8/3335=48, ~3337=47, 1.8/3333=44...(33) HB3 PRO 97 + HB3 LEU 96 OK 38 95 40 100 4.4-7.0 ~3408=46, ~1748=39, ~3411=36, ~3414=35...(25) HB3 PRO 58 + HB3 LEU 96 OK 25 65 58 67 3.0-11.7 1.8/3333=20, 1747/3.1=15, ~3324=11, ~3337=10...(12) QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.7-10.1 HB3 PRO 58 - HB3 LEU 396 far 0 65 0 - 7.2-90.4 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 3 out of 14 assignments used, quality = 0.98: HB3 LEU 96 + QD1 LEU 96 OK 97 100 100 97 2.0-3.1 3.1=78, 1743/2.1=30, 3.8/1188=25, ~931=17...(20) QD1 LEU 93 + QD1 LEU 96 OK 31 85 40 90 2.6-4.9 2.1/3318=55, 3.9/3261=25, 2.1/3265=23, 3.1/3258=18...(14) QG2 ILE 100 + QD1 LEU 96 OK 23 90 25 100 1.8-5.3 1609=84, 3465/2.1=46, 2.1/3463=26, 1610/3951=22...(32) QD1 LEU 118 - QD1 LEU 96 far 16 90 18 - 3.4-9.0 QD2 LEU 118 - QD1 LEU 96 far 2 100 3 - 4.0-8.0 QD1 LEU 118 - QD1 LEU 396 far 2 90 3 - 3.9-28.7 QD2 LEU 86 - QD1 LEU 96 far 2 68 3 - 4.0-12.3 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 4.8-8.8 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 5.1-28.1 QD1 LEU 93 - QD1 LEU 396 far 0 85 0 - 7.0-29.8 QD2 LEU 86 - QD1 LEU 396 far 0 68 0 - 8.8-24.1 QG1 VAL 77 - QD1 LEU 396 far 0 95 0 - 9.1-25.8 QG2 ILE 100 - QD1 LEU 396 far 0 90 0 - 9.5-27.9 QG1 VAL 77 - QD1 LEU 96 far 0 95 0 - 9.6-20.0 Violated in 4 structures by 0.03 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 93 + QD1 LEU 96 OK 95 100 100 96 1.7-3.7 881/3261=35, 2.1/3265=28, 3290/165=24, 3.1/3258=22...(20) QD1 LEU 89 - QD1 LEU 96 far 8 76 10 - 3.0-9.2 QD1 LEU 89 - QD1 LEU 396 far 0 76 0 - 7.5-29.5 QD2 LEU 93 - QD1 LEU 396 far 0 100 0 - 8.1-30.4 QD1 LEU 45 - QD1 LEU 96 far 0 65 0 - 9.2-19.7 Violated in 4 structures by 0.04 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.95: QG1 VAL 119 + QD1 LEU 96 OK 95 100 95 100 1.7-6.8 3951=99, 3949/2.1=67, 3952/2.1=63, 2.1/1754=58...(18) QG1 VAL 119 - QD1 LEU 396 far 5 100 5 - 3.0-29.7 QG2 VAL 88 - QD1 LEU 96 far 2 78 3 - 4.7-10.0 QG2 VAL 88 - QD1 LEU 396 far 0 78 0 - 9.5-25.4 Violated in 4 structures by 0.19 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 2 out of 5 assignments used, quality = 0.96: QB ALA 115 + QD1 LEU 96 OK 89 98 93 98 1.8-6.9 1679=79, 1688/165=54, 1687/148=51, 178/182=24...(15) HB3 LEU 93 + QD1 LEU 96 OK 65 65 100 100 2.5-5.4 3.1/3318=76, 2.9/3261=68, 1.8/3258=55, 3.0/3265=51...(17) HG LEU 62 - QD1 LEU 96 far 12 100 13 - 4.9-9.0 QB ALA 115 - QD1 LEU 396 far 5 98 5 - 3.0-31.3 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 5.9-55.8 Violated in 0 structures by 0.00 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 11 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.8 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 63 63 100 100 1.5-4.1 3.2/1609=61, 2.9/3463=40, ~3472=39, 1.8/3470=32...(28) QG ARG 108 - QD1 LEU 96 far 2 81 3 - 1.6-12.4 QG ARG 108 - QD1 LEU 396 far 2 81 3 - 4.6-42.2 QB ALA 117 - QD1 LEU 96 far 2 65 3 - 4.8-9.4 QB ALA 117 - QD1 LEU 396 far 0 65 0 - 6.7-27.9 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 7.2-13.5 HB3 LEU 122 - QD1 LEU 396 far 0 83 0 - 7.6-51.8 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 8.5-11.2 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 9.3-30.0 HG3 ARG 70 - QD1 LEU 96 far 0 81 0 - 9.9-21.3 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 9 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 109 - QD1 LEU 96 far 7 99 8 - 3.6-11.5 QB ALA 61 - QD1 LEU 96 far 0 92 0 - 5.3-9.3 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 5.9-31.3 HB2 LEU 122 - QD1 LEU 396 far 0 57 0 - 6.2-51.5 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 6.4-12.6 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 6.5-12.7 HB3 PRO 109 - QD1 LEU 396 far 0 99 0 - 7.4-58.3 HB2 LYS 80 - QD1 LEU 96 far 0 100 0 - 8.3-20.6 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 2 out of 7 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.8-4.9 4092=54, 4089/3331=47, 1.8/3324=47, 3.0/3506=42...(37) HB2 GLN 101 + QD1 LEU 96 OK 98 98 100 100 1.5-3.7 3.0/3331=57, 3506=51, 1.8/3513=48, 3.0/4092=41...(39) HB3 PRO 58 - QD1 LEU 96 poor 20 65 30 - 4.3-8.0 HB3 PRO 97 - QD1 LEU 96 far 7 95 8 - 4.2-6.6 HB3 PRO 58 - QD1 LEU 396 far 3 65 5 - 4.4-57.5 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 6.0-8.1 QG PRO 126 - QD1 LEU 396 far 0 83 0 - 9.6-27.0 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 9 assignments used, quality = 1.00: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 1.6-4.3 3503=67, 1.8/4092=65, 434/3331=61, 437/3506=54...(35) HB2 PRO 58 + QD1 LEU 96 OK 31 71 45 97 4.4-7.2 156/165=41, 168/182=40, 2131/1754=37, 2133/3951=35...(17) QG GLU 99 - QD1 LEU 96 far 10 57 18 - 4.7-6.8 HB2 PRO 58 - QD1 LEU 396 far 4 71 5 - 4.5-57.6 HG2 GLU 114 - QD1 LEU 96 far 2 78 3 - 4.7-11.7 HG2 GLU 67 - QD1 LEU 96 far 0 99 0 - 6.0-17.3 HG2 GLU 85 - QD1 LEU 96 far 0 78 0 - 7.8-13.9 HG2 GLU 114 - QD1 LEU 396 far 0 78 0 - 8.9-57.1 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 9.7-13.2 Violated in 1 structures by 0.01 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 2 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 1.7-3.8 4.8=97, 3414/2.1=88, ~3413=65, 241/251=63...(30) QD ARG 103 + QD1 LEU 96 OK 31 97 33 98 5.4-7.1 5.4/3591=55, 3561/725=48, 1614/1609=39, 3459/3463=26...(12) HA LEU 73 - QD1 LEU 96 far 0 100 0 - 9.1-19.0 HD2 ARG 70 - QD1 LEU 96 far 0 100 0 - 9.3-22.5 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 9.6-17.1 HB2 PHE 50 - QD1 LEU 396 far 0 68 0 - 9.7-50.9 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 63 63 100 100 1.3-3.8 2.1/3472=78, 3.2/3465=64, 2.9/3464=46, 1.8/3471=36...(29) HB3 LEU 122 - QD2 LEU 96 far 2 83 3 - 5.2-14.0 QG ARG 108 - QD2 LEU 96 far 2 81 3 - 2.8-12.2 HB3 LEU 122 - QD2 LEU 396 far 0 83 0 - 5.4-54.3 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 6.0-8.0 QG ARG 108 - QD2 LEU 396 far 0 81 0 - 6.1-42.7 QB ALA 117 - QD2 LEU 396 far 0 65 0 - 6.2-28.3 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 7.5-11.4 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 8.4-29.3 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.3-3.3 3414=89, 1.8/3413=71, 2.3/1748=59, 3.8/931=58...(31) QD ARG 103 - QD2 LEU 96 poor 18 97 23 81 5.0-7.8 5.4/3592=31, 1614/3465=28, 2728/3472=24, 3459/3464=18...(9) QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.5-15.5 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 8.9-19.6 Violated in 0 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 8 assignments used, quality = 0.99: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.3-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 83 83 100 100 1.8-5.2 ~3472=60, 3468/2.1=56, 3469/2.1=50, ~1609=47...(20) QG ARG 108 - HG LEU 96 far 2 60 3 - 3.6-15.9 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 7.6-18.5 QG ARG 108 - HG LEU 396 far 0 60 0 - 7.7-71.1 HB3 LEU 122 - HG LEU 396 far 0 96 0 - 8.7-83.9 QB ALA 63 - HG LEU 96 far 0 99 0 - 9.1-13.7 QB ALA 63 - HG LEU 396 far 0 99 0 - 9.8-57.2 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 9 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 48 73 65 100 3.3-6.6 1609/2.1=71, 3465/2.1=68, ~3463=46, ~3472=45...(21) QD1 LEU 93 - HG LEU 96 far 17 97 18 - 3.7-7.3 QD1 LEU 118 - HG LEU 96 far 7 99 8 - 5.4-12.3 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 6.1-10.6 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 6.6-11.2 QD1 LEU 118 - HG LEU 396 far 0 99 0 - 6.7-55.5 QD2 LEU 118 - HG LEU 396 far 0 98 0 - 7.8-53.5 QD1 LEU 93 - HG LEU 396 far 0 97 0 - 8.3-56.9 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.98: HA LEU 93 + HG LEU 96 OK 98 98 100 100 2.5-4.9 3261/2.1=83, 3260/2.1=60, ~768=36, ~3258=33...(13) HA3 GLY 94 + HG LEU 96 OK 25 65 40 96 4.6-8.8 ~1181=34, ~1113=32, ~1112=31, 6.5/1185=28...(16) HA2 GLY 94 - HG LEU 96 far 10 100 10 - 5.7-8.6 HA LEU 62 - HG LEU 96 far 0 83 0 - 6.3-14.1 HA LEU 62 - HG LEU 396 far 0 83 0 - 6.6-86.8 Violated in 3 structures by 0.06 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.3-2.1 3500=90, 3509/3.1=50, 2.9/1140=44, 3.0/3506=40...(38) Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 1.5-3.2 3261=76, 881/3318=53, 3330/2.1=35, 3260/2.1=35...(20) HA2 GLY 94 + QD1 LEU 96 OK 22 100 23 96 4.0-7.1 2.9/1181=30, 3.4/1113=25, 5.3/3261=22, ~1112=18...(25) HA LEU 62 - QD1 LEU 96 far 0 65 0 - 6.2-11.0 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 7.1-54.5 HA LEU 84 - QD1 LEU 96 far 0 98 0 - 9.3-14.5 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 6 assignments used, quality = 0.92: HG2 GLN 101 + HB3 LEU 96 OK 87 99 88 100 1.9-6.8 3337/1.8=75, 1183/3.8=65, 3324/3.1=63, 434/3335=61...(29) HB2 PRO 58 + HB3 LEU 96 OK 40 71 70 80 3.9-10.7 ~8178=26, 3324/3.1=20, 3337/1.8=16, ~1747=14...(13) QG GLU 99 - HB3 LEU 96 poor 11 57 20 - 5.5-8.5 HB2 PRO 58 - HB3 LEU 396 far 2 71 3 - 6.6-90.5 HG2 GLU 67 - HB3 LEU 96 far 0 99 0 - 7.2-20.7 HG2 GLU 114 - HB3 LEU 96 far 0 78 0 - 8.7-15.0 Violated in 2 structures by 0.01 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 1.4-3.8 4.8=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 7.6-10.3 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 2.1-5.9 3509/1.8=97, 3331/3.1=87, 3502/3.1=64, 462/3.8=63...(31) HD3 PRO 109 - HB3 LEU 96 far 2 60 3 - 6.1-14.8 Violated in 4 structures by 0.05 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 2 out of 11 assignments used, quality = 0.83: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 1.6-4.7 4.8=100 HA3 GLY 94 + HB3 LEU 96 OK 47 100 48 100 4.6-7.3 3340/1.8=57, ~1181=37, 6.5/1187=34, ~1113=34...(24) HD3 PRO 58 - HB3 LEU 96 poor 15 76 28 73 4.8-11.1 2161/249=21, 3.0/3333=20, ~8178=18, 1751/3.1=14...(11) HD3 PRO 112 - HB3 LEU 96 far 9 93 10 - 4.6-14.1 HA2 GLY 110 - HB3 LEU 96 far 3 65 5 - 4.5-18.1 HA LEU 62 - HB3 LEU 96 far 2 97 3 - 6.2-14.9 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.1-9.9 HD3 PRO 58 - HB3 LEU 396 far 0 76 0 - 8.3-88.6 HA GLU 113 - HB3 LEU 96 far 0 99 0 - 9.0-13.5 HA LEU 62 - HB3 LEU 396 far 0 97 0 - 9.4-87.1 HA GLU 113 - HB3 LEU 396 far 0 99 0 - 9.4-89.1 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.89: HG2 GLN 101 + HB2 LEU 96 OK 89 99 90 100 1.8-6.6 434/3509=68, 3324/3.1=54, 1183/3.8=53, 3.5/1206=47...(28) HB2 PRO 58 - HB2 LEU 96 poor 19 71 38 72 3.6-9.9 ~8178=21, 3333/1.8=21, 3324/3.1=17, ~1747=12...(12) QG GLU 99 - HB2 LEU 96 poor 11 57 20 - 5.6-8.1 HB2 PRO 58 - HB2 LEU 396 far 0 71 0 - 7.1-90.1 HG2 GLU 114 - HB2 LEU 96 far 0 78 0 - 8.3-14.7 HG2 GLU 67 - HB2 LEU 96 far 0 99 0 - 8.9-20.8 Violated in 7 structures by 0.30 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 0.9-4.2 4.8=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 6.9-9.7 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 2.6-5.0 3509=97, 3331/3.1=80, 3335/1.8=71, 2.9/3365=57...(31) HD3 PRO 109 - HB2 LEU 96 far 2 60 3 - 6.0-14.4 Violated in 3 structures by 0.02 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 2 out of 8 assignments used, quality = 0.58: HA3 GLY 94 + HB2 LEU 96 OK 47 100 48 99 4.5-7.5 ~1181=34, ~3368=31, ~1113=31, 3306/1206=31...(19) HA2 GLY 94 + HB2 LEU 96 OK 21 65 33 98 4.7-8.3 ~1181=34, ~3368=31, ~1113=31, ~1112=30...(19) HD3 PRO 112 - HB2 LEU 96 far 2 78 3 - 5.4-15.5 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.1-9.5 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 7.3-13.7 HA GLU 113 - HB2 LEU 396 far 0 93 0 - 8.4-90.8 HA LEU 62 - HB2 LEU 396 far 0 100 0 - 8.4-85.4 HA GLU 113 - HB2 LEU 96 far 0 93 0 - 9.3-14.2 Violated in 18 structures by 1.16 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 10 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.8 3.8=100 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 5.5-12.9 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 6.2-7.3 HA LEU 62 - HA LEU 96 far 0 87 0 - 6.8-16.3 HA2 GLY 110 - HA LEU 96 far 0 83 0 - 6.9-18.5 HD3 PRO 112 - HA LEU 96 far 0 99 0 - 7.0-15.7 HD3 PRO 58 - HA LEU 396 far 0 90 0 - 7.3-88.0 HA LEU 62 - HA LEU 396 far 0 87 0 - 7.6-85.5 HA VAL 104 - HA LEU 96 far 0 100 0 - 8.3-11.7 HA GLU 113 - HA LEU 96 far 0 100 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.2-3.1 3.8=100 QD ARG 103 - HA LEU 96 far 0 85 0 - 9.0-11.0 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 3 assignments used, quality = 0.80: QB TYR 52 + HA LEU 96 OK 80 87 95 97 1.7-17.2 2060/931=58, 3382/3.8=57, 2059/5.0=44, ~249=35...(10) QB TYR 52 - HA LEU 396 far 4 87 5 - 2.5-67.1 HB3 TRP 72 - HA LEU 96 far 0 100 0 - 9.3-26.6 Violated in 2 structures by 0.63 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 2 out of 12 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.4-5.1 3408=100, 3411/931=60, 3386/3.0=28, 2.3/3345=24...(12) QG GLU 54 + HA LEU 96 OK 48 83 88 67 2.5-15.0 7.8/3343=22, 3380/3.8=17, 2188/3.8=15, 1446=13...(11) HB VAL 119 - HA LEU 96 poor 12 93 33 40 4.8-13.5 2.1/1760=29, 3380/3.8=13, 126/3345=2 HG2 PRO 58 - HA LEU 96 far 6 76 8 - 5.8-11.8 QG GLU 54 - HA LEU 396 far 2 83 3 - 5.7-69.2 HB VAL 119 - HA LEU 396 far 0 93 0 - 7.4-86.0 HG2 PRO 58 - HA LEU 396 far 0 76 0 - 8.3-87.6 HB2 LEU 89 - HA LEU 96 far 0 87 0 - 8.7-13.6 QG GLU 125 - HA LEU 96 far 0 83 0 - 9.1-19.3 HG3 GLU 67 - HA LEU 96 far 0 57 0 - 9.2-22.0 QB GLN 107 - HA LEU 96 far 0 92 0 - 9.4-15.7 HB2 GLN 64 - HA LEU 96 far 0 100 0 - 9.6-20.3 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 4 out of 6 assignments used, quality = 0.94: HB2 GLN 101 + HA LEU 96 OK 65 99 65 100 3.4-7.6 4062/3.7=57, 3535/3367=47, 4060/3.7=46, ~3509=37...(24) HB3 PRO 97 + HA LEU 96 OK 62 63 100 98 4.8-5.1 2.3/3408=89, 6.0=44, 7.1/931=27, ~3386=16...(13) HG3 GLN 101 + HA LEU 96 OK 44 97 45 99 3.7-7.5 4092/3.7=57, ~1183=44, 4101/3.0=40, 4105/3367=39...(19) HB3 PRO 58 + HA LEU 96 OK 26 96 43 65 3.8-13.7 8178/931=21, 2140/1760=19, ~3333=13, 8254/3366=12...(9) HB3 PRO 58 - HA LEU 396 far 0 96 0 - 6.5-89.9 QB GLU 99 - HA LEU 96 far 0 89 0 - 8.3-9.5 Violated in 1 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 = 0.95: QE TYR 52 + QD2 LEU 96 OK 95 100 95 100 1.6-11.3 240=100, 2.2/252=89, 238/1753=66, 239/2.1=66...(24) QE TYR 52 - QD2 LEU 396 far 5 100 5 - 1.8-40.0 Violated in 1 structures by 0.35 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.8-4.4 1189=79, 1185/2.1=70, 1188/2.1=61, 3.0/931=59...(25) QD PHE 92 + QD2 LEU 96 OK 83 95 88 100 2.7-5.1 148/2.1=55, 2.2/167=53, 153=44, ~165=35...(25) HE22 GLN 59 - QD2 LEU 96 far 0 89 0 - 6.0-9.1 HE22 GLN 59 - QD2 LEU 396 far 0 89 0 - 7.8-55.9 Violated in 7 structures by 0.08 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 96 far 0 73 0 - 6.8-15.0 HE22 GLN 64 + QD2 LEU 396 far 0 73 0 - 10.0-57.6 Violated in 20 structures by 7.55 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 1.7-4.0 167=100, 165/2.1=82, 163/3949=69, 2.2/183=68...(24) HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 6.1-21.0 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 7.1-35.2 QD PHE 50 - QD2 LEU 96 far 0 78 0 - 7.1-16.4 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 8.7-53.8 Violated in 0 structures by 0.00 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 2 out of 10 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.6-5.1 1201/2.1=76, 1202=74, ~1209=52, 3428/3413=52...(27) H ALA 95 + QD2 LEU 96 OK 95 95 100 100 2.9-6.1 1112=94, 1113/2.1=78, 2.9/3311=77, 445/1189=62...(21) H LEU 122 - QD2 LEU 96 far 13 87 15 - 5.5-13.5 HE21 GLN 59 - QD2 LEU 96 far 10 98 10 - 6.0-10.3 H GLY 57 - QD2 LEU 96 far 5 97 5 - 4.7-12.4 H LEU 122 - QD2 LEU 396 far 2 87 3 - 5.0-52.7 H GLY 57 - QD2 LEU 396 far 0 97 0 - 6.9-57.2 HE21 GLN 59 - QD2 LEU 396 far 0 98 0 - 7.0-54.6 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 7.1-16.1 HE21 GLN 64 - QD2 LEU 396 far 0 71 0 - 9.3-56.6 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.94: H VAL 119 + QD2 LEU 96 OK 94 99 95 100 4.3-10.3 1315=98, 3969/3949=96, 1314/2.1=86, 3.9/1753=83...(9) H VAL 119 - QD2 LEU 396 far 5 99 5 - 3.7-54.8 H GLN 91 - QD2 LEU 96 far 0 99 0 - 6.9-9.8 Violated in 2 structures by 0.26 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 3 out of 7 assignments used, quality = 1.00: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.8-4.4 1140/2.1=92, 1141=91, 4.4/3465=79, 3489/3472=76...(26) H ALA 116 + QD2 LEU 96 OK 43 92 58 81 5.2-10.0 964/167=56, 965/153=30, 980/1753=25, 2176/8178=13 H GLN 59 + QD2 LEU 96 OK 37 100 43 87 5.7-8.8 841/1753=66, 133/167=33, 3.9/8178=32, 834/1751=13 H ALA 116 - QD2 LEU 396 far 5 92 5 - 5.7-57.1 H GLN 59 - QD2 LEU 396 far 2 100 3 - 6.0-56.8 H LEU 89 - QD2 LEU 96 far 0 89 0 - 7.3-11.7 H GLY 127 - QD2 LEU 396 far 0 100 0 - 8.4-45.4 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 9 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 97 100 98 100 1.5-5.1 148=86, 2.2/165=65, 153/2.1=49, 3.8/182=37...(30) H LEU 96 + QD1 LEU 96 OK 96 96 100 100 1.7-4.3 1188=90, 1185/2.1=72, 1189/2.1=63, 1186/3.1=56...(24) HE22 GLN 107 - QD1 LEU 96 far 4 76 5 - 3.6-9.2 HE22 GLN 59 - QD1 LEU 96 far 2 98 3 - 3.8-10.3 HE22 GLN 107 - QD1 LEU 396 far 0 76 0 - 7.0-54.5 HE22 GLN 59 - QD1 LEU 396 far 0 98 0 - 8.7-56.2 H PHE 50 - QD1 LEU 96 far 0 63 0 - 9.3-18.2 H PHE 50 - QD1 LEU 396 far 0 63 0 - 9.5-50.2 QD PHE 92 - QD1 LEU 396 far 0 100 0 - 9.5-38.2 Violated in 1 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 1.7-4.5 165=96, 2.2/148=82, 167/2.1=77, 2.2/182=71...(27) HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 6.8-18.4 QD PHE 50 - QD1 LEU 96 far 0 93 0 - 7.1-14.1 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 7.4-35.9 QE PHE 92 - QD1 LEU 396 far 0 97 0 - 8.6-39.6 HD2 HIS 51 - QD1 LEU 396 far 0 100 0 - 8.9-54.5 Violated in 1 structures by 0.01 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 2 out of 8 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.7-4.6 1201=94, 1.7/1209=67, 1202/2.1=65, 475/3331=61...(28) H ALA 95 + QD1 LEU 96 OK 100 100 100 100 2.8-5.7 1113=80, 1112/2.1=75, 445/1188=64, 431/1181=61...(26) HE21 GLN 59 - QD1 LEU 96 far 2 100 3 - 5.1-10.7 H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.5-11.6 H LEU 122 - QD1 LEU 396 far 0 68 0 - 6.6-50.6 H GLY 57 - QD1 LEU 96 far 0 100 0 - 7.2-10.5 HE21 GLN 59 - QD1 LEU 396 far 0 100 0 - 7.9-54.7 H GLY 57 - QD1 LEU 396 far 0 100 0 - 8.9-57.6 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 2 out of 6 assignments used, quality = 0.90: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 3.5-4.8 3.2/3591=92, 725=83, 728/3589=73, 3.0/3590=62...(20) H ALA 115 + QD1 LEU 96 OK 23 100 30 77 4.3-9.2 2.9/1679=67, 3293/3318=15, 3582/3591=8, 1286/8292=4...(6) H ALA 115 - QD1 LEU 396 far 2 100 3 - 5.4-57.5 H GLY 121 - QD1 LEU 396 far 2 87 3 - 5.8-51.6 H GLY 121 - QD1 LEU 96 far 2 87 3 - 6.3-10.6 H GLY 128 - QD1 LEU 396 far 0 99 0 - 8.8-41.3 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 5 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 2.9-5.3 2.9/3261=89, 768=83, 3294/3318=77, 4.6/148=64...(21) H LEU 62 - QD1 LEU 96 far 0 100 0 - 7.0-9.6 H LEU 62 - QD1 LEU 396 far 0 100 0 - 7.3-56.8 H GLN 64 - QD1 LEU 96 far 0 100 0 - 9.6-12.7 H GLN 64 - QD1 LEU 396 far 0 100 0 - 9.8-55.5 Violated in 1 structures by 0.03 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 1 out of 8 assignments used, quality = 0.99: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 1.9-4.0 1140=99, 2.9/3331=84, 4.4/1609=72, 1141/2.1=67...(28) H ALA 116 - QD1 LEU 96 poor 18 92 20 - 5.3-8.4 H ALA 116 - QD1 LEU 396 far 5 92 5 - 4.9-57.3 H GLN 59 - QD1 LEU 96 far 2 100 3 - 6.2-9.3 H LEU 89 - QD1 LEU 96 far 0 89 0 - 6.6-9.8 H GLN 59 - QD1 LEU 396 far 0 100 0 - 7.6-57.1 H GLY 127 - QD1 LEU 396 far 0 100 0 - 8.3-42.9 H GLY 127 - QD1 LEU 96 far 0 100 0 - 9.8-19.3 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.98: H GLN 105 + QD1 LEU 96 OK 98 98 100 100 2.5-5.7 1220=97, 3.5/3591=89, 3295/3318=70, 637/725=70...(12) H GLU 60 - QD1 LEU 96 far 0 97 0 - 7.7-11.1 H GLU 60 - QD1 LEU 396 far 0 97 0 - 9.5-58.7 Violated in 4 structures by 0.08 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 3.83 A): 2 out of 5 assignments used, quality = 0.98: H LEU 96 + HG LEU 96 OK 96 96 100 100 1.5-4.6 1185=96, 1188/2.1=67, 1189/2.1=67, 1186/3.0=61...(11) QD PHE 92 + HG LEU 96 OK 59 100 60 99 2.7-5.7 148/2.1=68, 153/2.1=53, ~165=41, ~167=39...(16) HE22 GLN 59 - HG LEU 96 far 0 98 0 - 6.6-12.3 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 6.6-13.1 HE22 GLN 59 - HG LEU 396 far 0 98 0 - 9.6-86.8 Violated in 3 structures by 0.07 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 2 out of 8 assignments used, quality = 0.99: HE21 GLN 101 + HG LEU 96 OK 97 99 98 100 1.6-6.4 1201/2.1=78, 1202/2.1=70, ~1209=54, ~1206=53...(15) H ALA 95 + HG LEU 96 OK 80 95 85 100 3.0-6.9 1113/2.1=80, 1112/2.1=76, 445/1185=68, ~3311=52...(14) H GLY 57 - HG LEU 96 far 0 97 0 - 7.2-13.7 H LEU 122 - HG LEU 96 far 0 87 0 - 7.5-16.2 HE21 GLN 59 - HG LEU 96 far 0 98 0 - 7.9-13.6 H LEU 122 - HG LEU 396 far 0 87 0 - 8.5-81.9 H GLY 57 - HG LEU 396 far 0 97 0 - 8.8-88.6 HE21 GLN 59 - HG LEU 396 far 0 98 0 - 9.0-85.1 Violated in 0 structures by 0.00 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 2 out of 3 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.1-3.5 3.8=100 QD PHE 92 + HB3 LEU 96 OK 92 95 98 100 2.1-5.8 148/3.1=66, 153/3.1=56, ~165=42, ~167=40...(24) HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 6.3-13.1 Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 2 out of 3 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.1-3.6 3.8=100 QD PHE 92 + HB2 LEU 96 OK 75 95 80 99 3.2-6.3 148/3.1=62, 153/3.1=52, ~165=38, ~167=36...(17) HE22 GLN 59 - HB2 LEU 96 far 0 89 0 - 5.9-12.8 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 6 assignments used, quality = 1.00: H ALA 95 + HB2 LEU 96 OK 100 100 100 100 3.7-6.1 1113/3.1=75, 1112/3.1=72, 445/3.8=69, 1111/5.7=58...(17) HE21 GLN 101 + HB2 LEU 96 OK 97 100 98 100 1.8-4.7 1.7/1206=73, 1201/3.1=71, 475/3509=65, 1202/3.1=64...(18) HE21 GLN 59 - HB2 LEU 96 far 0 100 0 - 7.2-13.3 H GLY 57 - HB2 LEU 96 far 0 100 0 - 7.3-12.6 H LEU 122 - HB2 LEU 96 far 0 68 0 - 8.3-16.2 H LEU 122 - HB2 LEU 396 far 0 68 0 - 8.8-82.2 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A): 1 out of 5 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.7-5.6 2.9/3509=90, 1140/3.1=81, 1141/3.1=70, 3367/3.0=67...(16) H ALA 116 - HB2 LEU 96 far 0 100 0 - 7.4-11.6 H GLN 59 - HB2 LEU 96 far 0 90 0 - 7.4-12.0 H ALA 116 - HB2 LEU 396 far 0 100 0 - 8.4-89.8 H LEU 89 - HB2 LEU 96 far 0 100 0 - 8.6-13.2 Violated in 4 structures by 0.03 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 2 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 OK 81 95 88 98 3.8-6.4 148/3.7=58, 153/931=52, 4.6/3369=34, 3362/3.0=30...(18) HE22 GLN 59 - HA LEU 96 far 0 89 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.32 A): 1 out of 5 assignments used, quality = 0.89: H GLN 101 + HA LEU 96 OK 89 89 100 100 4.4-6.5 1140/3.7=67, 3365/3.0=67, 1141/3.7=58, ~3509=52...(14) H GLN 59 - HA LEU 96 far 0 73 0 - 7.5-10.9 H ALA 116 - HA LEU 96 far 0 99 0 - 8.4-13.4 H GLN 59 - HA LEU 396 far 0 73 0 - 8.8-89.2 H ALA 116 - HA LEU 396 far 0 99 0 - 8.9-89.7 Violated in 13 structures by 0.49 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 1 out of 7 assignments used, quality = 0.75: H GLY 94 + HA LEU 96 OK 75 100 75 100 6.3-7.2 1181/3.7=72, 1177/5.0=63, 4.5/3369=55, 423/6.3=55...(12) H ALA 61 - HA LEU 96 far 2 98 3 - 6.9-14.6 H ALA 61 - HA LEU 396 far 0 98 0 - 8.1-90.5 H ALA 117 - HA LEU 396 far 0 83 0 - 8.8-87.4 H ARG 123 - HA LEU 96 far 0 73 0 - 9.3-18.0 H ALA 117 - HA LEU 96 far 0 83 0 - 10.0-12.2 H ARG 123 - HA LEU 396 far 0 73 0 - 10.0-81.1 Violated in 20 structures by 1.19 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.40: H LEU 93 + HA LEU 96 OK 40 71 58 99 6.1-8.0 3357/3.7=58, 4.5/3368=55, 439/6.3=33, 4.6/3366=31...(13) H LEU 62 - HA LEU 96 far 2 97 3 - 6.9-14.5 H ALA 102 - HA LEU 96 far 0 65 0 - 7.1-9.3 H LEU 62 - HA LEU 396 far 0 97 0 - 7.5-88.3 H GLN 64 - HA LEU 96 far 0 83 0 - 9.6-17.8 Violated in 20 structures by 1.44 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.9 3.0=100 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 7.7-9.5 QD ARG 124 - HB3 PRO 97 far 0 97 0 - 8.6-20.8 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 9 assignments used, quality = 1.00: QG2 ILE 100 + HD3 PRO 97 OK 97 100 98 100 2.6-3.8 1616/1.8=59, 2.1/3378=53, 3465/3414=42, 1614=39...(37) HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 99 1.4-3.8 3.1/3414=45, 4.8=43, 1187/4.8=32, ~3413=28...(27) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.2-3.8 2728=46, 3.2/3378=43, ~3375=35, 2731/1.8=34...(34) QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 5.8-11.2 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 6.2-12.3 QD1 LEU 118 - HD3 PRO 397 far 0 63 0 - 7.2-56.9 QD2 LEU 86 - HD3 PRO 97 far 0 93 0 - 7.7-16.9 QD2 LEU 118 - HD3 PRO 397 far 0 97 0 - 8.2-56.5 QG1 VAL 88 - HD3 PRO 97 far 0 100 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.0-4.3 3481=60, 2.1/2731=57, 3.2/1616=51, 3386/2.3=49...(32) HB3 LEU 122 - HD2 PRO 397 far 2 98 3 - 5.1-86.1 HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 7.7-18.5 QG ARG 66 - HD2 PRO 97 far 0 95 0 - 9.6-18.6 Violated in 0 structures by 0.00 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.7-3.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 1.6-2.9 3375/1.8=75, 2.9/3378=65, 2.1/2728=57, 3386/2.3=50...(31) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 0.9-4.2 4.8=75, 3.1/3414=64, 1186/4.8=50, ~3413=43...(23) HB3 LEU 122 - HD3 PRO 397 far 2 100 3 - 5.6-85.5 HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 7.4-17.8 QG ARG 66 - HD3 PRO 97 far 0 83 0 - 8.9-18.1 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 8 assignments used, quality = 0.97: HB ILE 100 + HD3 PRO 97 OK 97 100 98 100 1.7-5.5 ~1616=52, 3459=48, 3.2/2728=45, 3464/3414=43...(28) HG2 ARG 123 - HD3 PRO 97 far 5 100 5 - 5.0-14.4 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.3-10.9 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 7.4-22.4 HG3 PRO 112 - HD3 PRO 97 far 0 100 0 - 8.0-14.8 HB3 GLU 53 - HD3 PRO 397 far 0 68 0 - 9.1-89.8 HG2 GLN 91 - HD3 PRO 97 far 0 81 0 - 9.3-12.3 HB3 ARG 124 - HD3 PRO 97 far 0 87 0 - 9.5-19.2 Violated in 20 structures by 0.69 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 2 out of 13 assignments used, quality = 0.94: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.7 2.3=100 HB2 GLN 101 + HD3 PRO 97 OK 29 63 65 72 2.6-6.7 4062/4.8=20, 6.4/3378=19, 4060/3414=17, 2725/2728=17...(11) HB3 PRO 58 - HD3 PRO 97 poor 19 97 20 - 3.9-14.1 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 5.9-10.6 HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 6.3-87.8 HB2 PRO 112 - HD3 PRO 97 far 0 95 0 - 6.9-13.4 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.4-7.8 HG2 PRO 109 - HD3 PRO 97 far 0 81 0 - 8.2-17.3 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 9.3-12.1 QB GLN 105 - HD3 PRO 397 far 0 97 0 - 9.3-68.6 QB GLN 59 - HD3 PRO 397 far 0 71 0 - 9.5-69.4 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 9.6-21.4 QB GLU 114 - HD3 PRO 97 far 0 60 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 3 out of 11 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 54 + HD3 PRO 97 OK 46 87 60 88 2.9-14.8 243/241=58, 2190/228=37, 2188/1.8=19, 7.8/3382=13...(11) HB VAL 119 + HD3 PRO 97 OK 35 96 53 69 2.9-13.2 ~1758=19, 157/155=14, 231/228=14, 2726/2728=12...(12) HG2 PRO 58 - HD3 PRO 97 far 8 81 10 - 5.0-12.1 QG GLU 54 - HD3 PRO 397 far 2 87 3 - 5.3-70.9 HB VAL 119 - HD3 PRO 397 far 0 96 0 - 5.8-87.8 HG2 PRO 58 - HD3 PRO 397 far 0 81 0 - 7.5-89.4 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 8.2-18.1 QB GLN 107 - HD3 PRO 97 far 0 89 0 - 8.7-13.3 HG3 GLU 114 - HD3 PRO 97 far 0 96 0 - 9.5-15.6 HB2 LEU 89 - HD3 PRO 97 far 0 90 0 - 9.9-14.1 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; 5.00 A): 1 out of 2 assignments used, quality = 0.80: QB TYR 52 + HD3 PRO 97 OK 80 89 90 100 3.7-17.7 2.1/241=96, 229/228=67, ~3426=61, 3343/3.8=60...(13) QB TYR 52 - HD3 PRO 397 far 4 89 5 - 3.9-65.8 Violated in 14 structures by 1.13 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.2-3.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 3 out of 9 assignments used, quality = 1.00: QG2 ILE 100 + HG2 PRO 97 OK 100 100 100 100 1.5-2.4 1616/2.3=52, 3.0/2726=37, 3465/3411=33, ~3378=31...(40) QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 1.5-4.4 2726=47, 2.1/3386=36, 2727/2.3=32, 2728/2.3=31...(33) HB3 LEU 96 + HG2 PRO 97 OK 33 90 38 99 3.4-5.9 3.0/3408=51, 3.1/3411=33, ~3414=23, ~3413=23...(23) QD2 LEU 118 - HG2 PRO 97 far 0 97 0 - 5.9-11.6 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 6.2-12.3 QD1 LEU 118 - HG2 PRO 397 far 0 63 0 - 7.9-58.6 QD2 LEU 118 - HG2 PRO 397 far 0 97 0 - 8.7-57.9 QG1 VAL 88 - HG2 PRO 97 far 0 100 0 - 9.7-14.4 QD2 LEU 86 - HG2 PRO 97 far 0 93 0 - 9.7-18.8 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 4 assignments used, quality = 1.00: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 1.4-3.4 3375/2.3=60, 2.1/2726=54, ~3395=38, ~2727=37...(34) HB2 LEU 96 + HG2 PRO 97 OK 55 65 85 99 3.0-6.6 3.0/3408=64, 3.1/3411=44, ~3414=31, ~3413=31...(20) HB3 LEU 122 - HG2 PRO 397 far 2 100 3 - 4.1-87.5 HB3 LEU 122 - HG2 PRO 97 far 2 100 3 - 5.5-17.3 Violated in 0 structures by 0.00 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 10 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 5.6-16.7 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 5.7-7.0 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 7.3-86.7 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 7.9-11.3 HG2 PRO 109 - HG2 PRO 97 far 0 92 0 - 8.9-18.7 QG PRO 126 - HG2 PRO 397 far 0 76 0 - 9.0-57.1 HB2 PRO 112 - HG2 PRO 97 far 0 99 0 - 9.0-15.5 QB GLN 105 - HG2 PRO 397 far 0 100 0 - 9.2-66.9 QB GLN 59 - HG2 PRO 397 far 0 85 0 - 9.6-67.4 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 5.8-7.4 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 7.9-20.0 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 9 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 54 - HB2 PRO 97 poor 7 87 25 34 3.8-15.7 2188/3.0=11, 3380/3.0=10, 1119/2.3=6, 3344/6.0=4...(7) HB VAL 119 - HB2 PRO 97 far 5 96 5 - 4.5-15.6 QG GLU 54 - HB2 PRO 397 far 2 87 3 - 4.7-71.3 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 6.9-19.3 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 7.5-14.9 HB VAL 119 - HB2 PRO 397 far 0 96 0 - 7.8-89.7 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 8.8-24.3 HB2 PRO 126 - HB2 PRO 397 far 0 57 0 - 9.9-78.2 Violated in 0 structures by 0.00 A. Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 2 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 OK 40 98 73 56 3.1-4.5 3453/3416=14, ~1190=11, 6.1/2727=8, 6.2/3393=8...(12) HG3 GLN 101 - HB2 PRO 97 far 2 90 3 - 4.2-7.8 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 4.5-7.1 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 4.7-17.5 QB GLU 54 - HB2 PRO 397 far 0 85 0 - 5.1-72.0 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 8.7-22.3 Violated in 0 structures by 0.00 A. Peak 3392 from c13no.peaks (2.09, 2.58, 31.19 ppm; 2.91 A): 2 out of 7 assignments used, quality = 0.99: HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.3-2.7 2.3=100 HG3 PRO 98 + HB2 PRO 97 OK 43 97 68 65 3.7-4.7 3401=23, 2.3/3398=20, 1082/5.0=17, 3403/2.3=15...(7) HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 7.4-17.0 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 7.7-11.5 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 9.3-21.9 QG PRO 126 - HB2 PRO 397 far 0 76 0 - 9.4-58.2 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 9.6-86.9 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.80: HB ILE 100 + HB2 PRO 97 OK 80 87 93 100 3.8-5.7 2.9/3395=50, 3.2/2727=50, 4.0/3416=39, 3378/3.0=39...(29) HG2 ARG 123 - HB2 PRO 97 poor 7 71 38 25 3.9-15.4 ~4028=8, 631/2727=7, 625/3396=6, 629/3395=5 HB3 ARG 124 - HB2 PRO 97 far 0 100 0 - 5.7-19.8 HB3 GLU 53 - HB2 PRO 97 far 0 99 0 - 8.1-24.1 HB3 GLU 53 - HB2 PRO 397 far 0 99 0 - 9.4-88.1 Violated in 20 structures by 1.03 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 + HB2 PRO 97 far 0 93 0 - 7.6-8.6 Violated in 20 structures by 3.88 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.9-5.7 2.1/2727=78, 2.9/3393=71, ~3375=51, ~2726=43...(28) Violated in 7 structures by 0.19 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A): 2 out of 7 assignments used, quality = 1.00: QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 2.6-5.3 2727=78, 2.1/3395=59, 2726/2.3=56, 3.2/3393=54...(29) QG2 ILE 100 + HB2 PRO 97 OK 89 89 100 100 1.7-2.9 2.1/3393=68, 1616/3.0=55, 3.0/2727=54, 3.2/3395=49...(34) QD1 LEU 122 - HB2 PRO 97 far 14 93 15 - 2.2-15.4 QD2 LEU 122 - HB2 PRO 97 poor 11 92 43 28 4.5-16.1 3050/3393=8, 3052/2.3=6, 3078/3416=6, ~4007=6...(6) QQG VAL 104 - HB2 PRO 97 far 5 97 5 - 5.3-7.0 QD1 LEU 122 - HB2 PRO 397 far 2 93 3 - 4.5-58.9 QD2 LEU 122 - HB2 PRO 397 far 2 92 3 - 5.3-58.1 Violated in 0 structures by 0.00 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-4.0 3.0=100 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 6.2-8.4 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 8.0-19.4 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 10 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 86 90 100 95 2.1-3.1 3.8=82, 3399/1.8=33, 2.3/3401=29, ~3403=15...(7) HA GLU 54 - HB2 PRO 397 far 0 96 0 - 6.2-91.6 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 6.2-18.4 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 7.2-15.5 HD3 PRO 58 - HB2 PRO 397 far 0 100 0 - 7.7-89.9 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 7.7-23.0 HA VAL 104 - HB2 PRO 97 far 0 78 0 - 9.3-11.0 HD2 PRO 126 - HB2 PRO 97 far 0 100 0 - 9.6-24.0 HD2 PRO 126 - HB2 PRO 397 far 0 100 0 - 9.8-79.8 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 8 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 88 90 100 97 2.7-3.3 3.8=90, 3398/1.8=35, ~3401=19, ~3403=16...(10) HA GLU 54 - HB3 PRO 97 far 10 96 10 - 4.9-19.3 HA GLU 54 - HB3 PRO 397 far 2 96 3 - 5.1-91.3 HD3 PRO 58 - HB3 PRO 97 far 0 100 0 - 6.2-16.2 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 7.5-23.7 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 7.6-89.6 HD2 PRO 126 - HB3 PRO 97 far 0 100 0 - 9.8-24.8 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 5 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 97 + HG3 PRO 98 OK 82 99 100 83 3.7-4.7 5.0/1082=32, 5.4=30, 3398/2.3=30, 2.3/3403=25...(7) HG2 MET 83 - HG2 PRO 109 far 0 93 0 - 6.9-21.4 HB2 CYS 69 - HG2 PRO 109 far 0 83 0 - 8.7-18.9 HD3 ARG 44 - HG2 PRO 109 far 0 66 0 - 9.6-24.9 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 12 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 ARG 70 - HG2 PRO 109 far 2 96 3 - 5.0-23.5 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 5.5-14.0 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 5.6-7.9 HA LEU 73 - HG2 PRO 109 far 0 99 0 - 6.3-24.3 QD ARG 103 - HG2 PRO 409 far 0 98 0 - 6.7-65.5 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.4-7.8 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 7.5-10.8 QD ARG 124 - HG3 PRO 98 far 0 85 0 - 7.6-19.6 HD3 PRO 97 - HG2 PRO 109 far 0 99 0 - 8.2-17.3 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 8.4-18.5 HA LEU 73 - HG2 PRO 409 far 0 99 0 - 9.1-71.4 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 97 + HG3 PRO 98 OK 96 98 100 98 4.3-4.4 4.6=79, 4.5/1082=53, 2.3/3401=37, 1190/5.0=31...(8) Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 2 out of 29 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HA VAL 104 - HG2 PRO 109 poor 19 76 25 - 2.6-9.8 HD3 PRO 98 - HG3 PRO 97 far 14 90 15 - 4.6-5.4 HA2 GLY 110 - HG2 PRO 109 far 12 99 13 - 4.4-7.5 HA GLU 54 - HG3 PRO 97 far 7 96 8 - 4.1-17.4 HD3 PRO 58 - HG3 PRO 97 far 2 100 3 - 4.7-14.1 HA VAL 104 - HG2 PRO 409 far 2 76 3 - 3.7-90.1 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 5.2-10.7 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 5.7-11.1 QA GLY 128 - HG2 PRO 109 far 0 83 0 - 5.8-25.4 HD3 PRO 58 - HG3 PRO 397 far 0 100 0 - 5.9-88.9 HA GLU 54 - HG3 PRO 397 far 0 96 0 - 6.0-90.2 HA GLU 81 - HG2 PRO 109 far 0 92 0 - 6.2-19.6 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 6.4-25.3 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 7.2-10.4 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.4-7.7 HA LYS 80 - HG2 PRO 109 far 0 58 0 - 7.5-21.5 HD3 PRO 112 - HG2 PRO 409 far 0 93 0 - 7.8-83.5 HA2 GLY 110 - HG2 PRO 409 far 0 99 0 - 7.9-84.8 HA ARG 66 - HG2 PRO 109 far 0 83 0 - 8.8-17.4 HD2 PRO 126 - HG3 PRO 97 far 0 100 0 - 9.1-22.5 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 9.2-21.1 HA GLU 54 - HG3 PRO 98 far 0 93 0 - 9.4-18.3 HA2 GLY 110 - HG3 PRO 97 far 0 100 0 - 9.9-19.6 HD2 PRO 97 - HG2 PRO 109 far 0 99 0 - 9.9-18.8 HA GLU 54 - HG3 PRO 398 far 0 93 0 - 9.9-94.0 HD3 PRO 112 - HG3 PRO 97 far 0 95 0 - 9.9-17.8 HD2 PRO 126 - HG3 PRO 98 far 0 98 0 - 10.0-25.8 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 5 out of 30 assignments used, quality = 1.00: QG2 ILE 100 + HG3 PRO 97 OK 99 100 100 99 1.7-2.4 1616/2.3=42, 3385/1.8=29, ~3378=25, ~3393=23...(36) QD2 LEU 118 + HG2 PRO 109 OK 77 95 83 98 1.8-5.1 3689/2.3=40, 3939/2.3=36, 3681/1.8=32, 3685/2.3=30...(22) QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 99 1.9-4.5 2726/1.8=31, 2728/2.3=26, 2727/2.3=26, 2731/2.3=25...(29) QD1 LEU 118 + HG2 PRO 109 OK 53 61 90 97 1.4-6.0 3940/2.3=32, 3681/1.8=28, 3689/2.3=28, ~3939=24...(22) HB3 LEU 96 + HG3 PRO 97 OK 22 90 25 96 3.5-6.5 ~3408=25, ~1748=21, ~3411=19, 3.1/3410=19...(23) QG1 VAL 77 - HG2 PRO 109 far 2 99 3 - 4.7-24.1 QD2 LEU 86 - HG2 PRO 109 far 2 92 3 - 3.3-15.8 QD1 ILE 100 - HG2 PRO 109 far 2 71 3 - 4.5-14.1 QD2 LEU 118 - HG2 PRO 409 far 0 95 0 - 4.9-57.9 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 5.0-6.0 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 5.0-8.3 QG1 VAL 77 - HG2 PRO 409 far 0 99 0 - 5.3-47.0 QG2 VAL 77 - HG2 PRO 109 far 0 85 0 - 5.3-21.7 QG2 VAL 77 - HG2 PRO 409 far 0 85 0 - 5.5-44.5 QD2 LEU 86 - HG2 PRO 409 far 0 92 0 - 5.7-46.3 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 5.7-12.6 QG2 ILE 100 - HG2 PRO 409 far 0 99 0 - 5.8-56.7 QD2 LEU 118 - HG3 PRO 97 far 0 97 0 - 6.0-11.9 QD1 LEU 118 - HG2 PRO 409 far 0 61 0 - 6.5-58.5 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 6.7-16.1 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 7.1-12.5 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 7.9-9.8 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 8.2-12.7 QD1 ILE 100 - HG2 PRO 409 far 0 71 0 - 8.4-58.4 QD1 LEU 118 - HG3 PRO 397 far 0 63 0 - 8.7-58.9 QG1 VAL 88 - HG2 PRO 409 far 0 99 0 - 9.1-50.5 QD2 LEU 118 - HG3 PRO 397 far 0 97 0 - 9.2-58.7 QD2 LEU 86 - HG3 PRO 97 far 0 93 0 - 9.4-19.1 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 12 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 97 far 6 76 8 - 4.3-5.1 HA GLU 54 - HG2 PRO 397 far 2 85 3 - 4.3-91.4 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 4.9-19.0 HD3 PRO 58 - HG2 PRO 397 far 0 100 0 - 5.3-89.7 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 5.8-15.6 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 7.1-11.0 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 7.2-9.5 HD3 PRO 112 - HG2 PRO 97 far 0 99 0 - 9.1-16.9 HD2 PRO 126 - HG2 PRO 397 far 0 97 0 - 9.4-78.6 HA2 GLY 110 - HG2 PRO 97 far 0 99 0 - 9.5-19.9 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 9.7-22.0 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.78: HA LEU 96 + HG2 PRO 97 OK 78 100 95 82 4.4-5.1 931/3411=36, 3344=30, 3.0/3386=18, 3345/2.3=15...(12) HD2 PRO 58 - HG2 PRO 97 far 2 68 3 - 5.1-14.2 HD2 PRO 58 - HG2 PRO 397 far 0 68 0 - 7.0-89.9 Violated in 20 structures by 0.96 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 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.09 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 1.8-5.4 1748/1.8=92, 3413/2.3=91, 3414/2.3=86, 931/5.7=55...(21) QD2 LEU 96 + HG3 PRO 98 OK 28 97 33 90 5.5-9.2 1748/7.0=33, 3413/7.7=28, 3414/7.7=26, 8.0/1082=26...(10) QD2 LEU 96 - HG2 PRO 109 far 10 98 10 - 5.8-13.3 QD2 LEU 96 - HG2 PRO 409 far 0 98 0 - 8.1-58.0 Violated in 4 structures by 0.05 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 1.6-4.8 3413/2.3=87, 1748=84, 3414/2.3=82, 931/3408=80...(27) Violated in 0 structures by 0.00 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 3 out of 12 assignments used, quality = 1.00: QG2 ILE 100 + HD2 PRO 97 OK 97 100 98 100 3.7-4.2 1616=58, 3465/3413=45, 3.2/3375=43, ~3378=38...(35) QD1 ILE 100 + HD2 PRO 97 OK 88 90 98 100 2.2-5.2 2731=59, 2.1/3375=52, 2728/1.8=45, 2726/2.3=43...(32) HB3 LEU 96 + HD2 PRO 97 OK 73 73 100 100 1.6-4.7 3.1/3413=47, 4.8=46, 1187/4.8=32, ~3414=30...(28) QQG VAL 104 - HD2 PRO 97 far 7 73 10 - 4.6-6.4 QD2 LEU 122 - HD2 PRO 97 far 3 63 5 - 4.8-16.5 QD1 LEU 122 - HD2 PRO 397 far 2 65 3 - 3.3-56.6 QD1 LEU 122 - HD2 PRO 97 far 2 65 3 - 4.0-14.5 QD2 LEU 122 - HD2 PRO 397 far 0 63 0 - 5.5-55.7 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 6.9-12.2 QD2 LEU 86 - HD2 PRO 97 far 0 99 0 - 8.3-18.2 QG1 VAL 88 - HD2 PRO 97 far 0 97 0 - 9.1-13.0 QD2 LEU 118 - HD2 PRO 397 far 0 85 0 - 9.3-57.1 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 1.4-4.4 3414/1.8=72, 4.8=63, 1748/2.3=63, 931/3.8=62...(30) Violated in 4 structures by 0.07 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.3-3.3 3327=85, 3413/1.8=71, 1748/2.3=63, 252/241=63...(31) Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 3.2-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 2.5-3.1 4.0/3393=63, 3419/2.3=52, 4.9/2727=50, 5.0/3395=49...(20) H ARG 103 - HB2 PRO 97 far 0 93 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: H GLU 125 + HB2 PRO 97 far 0 100 0 - 8.0-22.8 Violated in 20 structures by 6.63 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 2 out of 11 assignments used, quality = 1.00: H ILE 100 + HG3 PRO 97 OK 98 100 100 98 2.2-4.7 3416/2.3=59, 3419/1.8=43, 3435/5.6=22, 3453/7.3=22...(16) H ILE 100 + HG3 PRO 98 OK 95 98 100 97 4.5-5.5 224/5.0=46, 3435/1082=36, 245/2.3=35, 3416/5.4=33...(13) HZ2 TRP 72 - HG2 PRO 109 far 2 99 3 - 5.1-21.5 H ARG 103 - HG3 PRO 97 far 0 99 0 - 5.9-8.9 H ARG 103 - HG2 PRO 109 far 0 97 0 - 7.1-14.2 H ARG 103 - HG2 PRO 409 far 0 97 0 - 7.2-89.4 H ARG 103 - HG3 PRO 98 far 0 96 0 - 8.0-9.5 HZ2 TRP 72 - HG2 PRO 409 far 0 99 0 - 8.5-72.9 H TRP 72 - HG2 PRO 109 far 0 83 0 - 8.6-23.9 H ILE 100 - HG2 PRO 109 far 0 99 0 - 8.7-17.9 QE PHE 47 - HG2 PRO 109 far 0 99 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 2 out of 2 assignments used, quality = 0.99: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 2.1-4.4 3416/2.3=80, 3418/1.8=47, 4.9/2726=43, 5.0/3386=39...(19) H ARG 103 + HG2 PRO 97 OK 32 93 50 69 6.0-8.1 3488/2726=22, 284/3411=21, 234/6.7=18, 1674/3385=16...(6) 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 = 0.91: QE TYR 52 + HD3 PRO 97 OK 91 96 95 100 2.1-14.6 2.2/241=98, 228=91, 3423/1.8=89, 240/3414=75...(22) QE TYR 52 - HD3 PRO 397 far 5 96 5 - 3.2-69.5 Violated in 1 structures by 0.47 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.87: QD TYR 52 + HD3 PRO 97 OK 87 92 95 100 2.6-16.4 241=91, 2.2/228=81, 3426/1.8=78, 2.1/3382=70...(17) QD TYR 52 - HD3 PRO 397 far 5 92 5 - 3.0-67.5 Violated in 2 structures by 0.60 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 3 out of 6 assignments used, quality = 0.98: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 3.9-4.8 4.8=100 QD PHE 92 + HD3 PRO 97 OK 79 100 80 99 4.5-7.1 153/3414=62, 148/4.8=61, 2.2/155=57, 140/228=52...(12) HZ PHE 92 + HD3 PRO 97 OK 62 78 85 94 3.5-6.8 2.2/155=57, 183/3414=51, 115/228=45, 182/4.8=44 HE22 GLN 107 - HD3 PRO 97 far 0 93 0 - 7.6-14.5 HE22 GLN 59 - HD3 PRO 97 far 0 100 0 - 8.1-11.4 HE22 GLN 107 - HD3 PRO 397 far 0 93 0 - 9.2-88.8 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 = 0.83: QE TYR 52 + HD2 PRO 97 OK 83 87 95 100 1.8-15.9 228/1.8=79, 2.2/3426=75, ~241=70, 240/3413=57...(26) QE TYR 52 - HD2 PRO 397 far 4 87 5 - 3.4-69.0 Violated in 1 structures by 0.56 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.77: QD TYR 52 + HD2 PRO 97 OK 77 81 95 100 1.9-17.7 241/1.8=79, 2.2/3423=74, 3432/2.3=68, ~228=62...(23) QD TYR 52 - HD2 PRO 397 far 4 81 5 - 2.6-67.1 Violated in 3 structures by 0.72 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 2 out of 4 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.6-5.1 4.8=100 QD PHE 92 + HD2 PRO 97 OK 59 98 60 100 4.8-7.8 ~155=67, 148/4.8=62, 153/3413=59, 140/3423=54...(15) HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 8.0-11.8 HE22 GLN 107 - HD2 PRO 97 far 0 65 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.07 A): 1 out of 8 assignments used, quality = 0.92: HE21 GLN 101 + HD2 PRO 97 OK 92 99 95 98 4.3-6.8 1202/3413=52, 1201/4.8=51, 476/6.4=37, 1198/4.8=33...(13) H GLY 57 - HD2 PRO 97 far 7 96 8 - 5.1-16.9 H LEU 122 - HD2 PRO 397 far 2 89 3 - 6.2-84.1 H ALA 95 - HD2 PRO 97 far 0 93 0 - 6.6-7.6 H GLY 57 - HD2 PRO 397 far 0 96 0 - 7.1-92.2 H LEU 122 - HD2 PRO 97 far 0 89 0 - 7.4-19.3 HE21 GLN 59 - HD2 PRO 97 far 0 97 0 - 7.7-12.6 HE21 GLN 64 - HD2 PRO 97 far 0 73 0 - 8.0-20.7 Violated in 11 structures by 0.25 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.94: QE TYR 52 + HG2 PRO 97 OK 94 99 95 100 3.4-16.8 228/2.3=88, ~241=67, 240/3411=60, ~3432=57...(20) QE TYR 52 - HG2 PRO 397 far 5 99 5 - 3.5-68.7 Violated in 6 structures by 0.70 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 97 far 0 76 0 - 9.9-21.2 Violated in 20 structures by 11.58 A. Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 6 assignments used, quality = 0.00: HZ PHE 92 + HG2 PRO 97 poor 17 63 28 - 5.2-8.4 H LEU 96 + HG2 PRO 97 far 9 92 10 - 5.7-7.0 QD PHE 92 + HG2 PRO 97 far 2 100 3 - 6.2-9.0 HE22 GLN 107 + HG2 PRO 97 far 0 83 0 - 8.5-15.5 HE22 GLN 59 + HG2 PRO 97 far 0 99 0 - 8.9-13.2 HE22 GLN 107 + HG2 PRO 397 far 0 83 0 - 9.0-90.9 Violated in 20 structures by 0.88 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.72: QD TYR 52 + HG3 PRO 97 OK 72 85 85 100 3.9-17.4 241/2.3=81, 3426/2.3=80, ~228=61, ~3429=57...(17) QD TYR 52 - HG3 PRO 397 far 4 85 5 - 4.8-65.7 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 8.7-19.1 QD TYR 52 - HG3 PRO 398 far 0 81 0 - 8.8-69.1 QD TYR 52 - HG2 PRO 109 far 0 83 0 - 9.1-15.1 Violated in 18 structures by 1.28 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.77: HA GLN 101 + HA PRO 98 OK 77 89 88 100 4.4-6.1 2.9/3438=74, 3.6/3437=55, 475/476=43, 477/478=41...(17) HD3 PRO 109 - HA PRO 98 far 0 81 0 - 8.9-17.0 Violated in 20 structures by 0.84 A. Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 4.81 A): 2 out of 2 assignments used, quality = 0.99: H ILE 100 + HA PRO 98 OK 99 99 100 100 3.8-4.5 224/3.6=75, 4.5/3438=58, 4.0/3449=56, 3453/5.4=48...(26) H ARG 103 + HA PRO 98 OK 46 95 50 97 5.6-7.0 3.7/3448=58, 4.6/3437=49, 454/3438=36, 6.9/3433=29...(14) Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 101 + HA PRO 98 OK 99 99 100 100 3.0-4.4 476=99, 1.7/478=83, 481/3438=59, 475/3433=51...(18) H ALA 95 - HA PRO 98 far 0 92 0 - 7.0-9.5 H LEU 122 - HA PRO 398 far 0 90 0 - 9.8-84.4 Violated in 1 structures by 0.00 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.93: H ALA 102 + HA PRO 98 OK 93 93 100 100 3.0-4.4 467/3438=69, 2.9/3448=65, 3.6/3433=62, 2033/5.4=44...(17) H GLY 106 - HA PRO 98 far 0 60 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HA PRO 98 OK 100 100 100 100 3.0-4.4 469=70, 2.9/3433=51, 1563/1082=43, 467/3437=42...(22) Violated in 6 structures by 0.06 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 2.9-4.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 2.8-4.1 3.9=100 H GLU 99 - HB VAL 104 far 0 65 0 - 7.3-10.3 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 4.88 A): 3 out of 6 assignments used, quality = 1.00: H ILE 100 + HB3 PRO 98 OK 99 99 100 100 4.8-5.7 224/3.9=72, 3435/2.3=52, 3453/5.6=48, 6.5=42...(21) H ARG 103 + HB VAL 104 OK 65 65 100 100 4.0-6.0 486/4.0=80, 3572/3.0=61, 495/4.4=60, ~3578=45...(21) H ILE 100 + HB VAL 104 OK 33 71 53 88 5.5-8.0 3583/1.9=42, 3.0/3455=34, 6.2/3598=21, 4.5/1135=18...(12) H ARG 103 - HB3 PRO 98 far 0 95 0 - 7.0-8.7 HH2 TRP 72 - HB VAL 104 far 0 39 0 - 8.8-24.0 HZ2 TRP 72 - HB VAL 104 far 0 73 0 - 9.1-21.7 Violated in 3 structures by 0.02 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 2 assignments used, quality = 0.00: H LEU 96 + HB2 PRO 98 far 0 73 0 - 7.4-9.6 QD PHE 92 + HB2 PRO 98 far 0 99 0 - 9.6-12.1 Violated in 20 structures by 3.29 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.94: H GLU 99 + HD2 PRO 98 OK 94 95 100 100 3.8-4.2 1190/2.5=88, 5.6=88, 3445/1.8=78, 1191/3.8=31...(9) Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.95: H GLU 99 + HD3 PRO 98 OK 95 95 100 100 2.7-3.2 5.6=95, 1190/2.5=90, 3444/1.8=85, 224/245=34...(11) H GLU 99 - HD2 PRO 426 far 0 86 0 - 8.8-80.8 H GLU 99 - HD2 PRO 126 far 0 86 0 - 9.0-23.2 Violated in 0 structures by 0.00 A. Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.3-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 100 100 2.1-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 102 + HA PRO 98 OK 99 100 100 99 3.2-5.1 2.9/3437=68, 1793/3438=63, 5.0/3433=47, 7.4/476=25...(13) QB ALA 55 - HA PRO 98 far 0 98 0 - 7.9-15.3 Violated in 7 structures by 0.09 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.72: QG2 ILE 100 + HA PRO 98 OK 72 76 95 100 4.8-5.7 4.4/3438=58, 4.0/3435=36, 6.1/3433=35, 2034/5.4=31...(24) HB3 LEU 96 - HA PRO 98 far 15 100 15 - 5.4-7.7 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 6.4-10.5 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 8.6-16.0 QD2 LEU 118 - HA PRO 98 far 0 99 0 - 9.2-14.8 Violated in 20 structures by 0.64 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.94: H ILE 100 + QG GLU 99 OK 94 95 100 100 1.9-2.5 3453/2.1=76, 4.7=69, 3.6/1411=67, 224/4.3=49...(22) H ARG 103 - QG GLU 99 far 2 87 3 - 4.4-6.6 H GLU 67 - HG3 GLU 60 far 0 81 0 - 9.5-12.2 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 1.8-2.7 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 2.2-2.9 3.2=100 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 8 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 3.2-3.7 4.0=85, 3450/2.1=58, 224/3.2=57, 239/2.5=27...(23) H GLU 67 - HB2 GLU 113 far 2 38 5 - 4.8-13.9 H ARG 103 - QB GLU 99 far 0 99 0 - 5.5-7.0 QE PHE 47 - HB2 GLU 113 far 0 58 0 - 6.2-14.6 H TRP 72 - HB2 GLU 113 far 0 43 0 - 7.6-17.1 HZ2 TRP 72 - HB2 GLU 413 far 0 59 0 - 9.2-76.7 HZ2 TRP 72 - HB2 GLU 113 far 0 59 0 - 9.8-17.9 QE PHE 47 - HB2 GLU 413 far 0 58 0 - 9.9-64.4 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 12 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 poor 20 95 83 25 3.3-4.0 ~3391=6, 1191/4.3=6, 7.4/1411=5, 1612/1613=5...(6) HG3 GLN 101 - QG GLU 99 far 0 100 0 - 4.7-8.1 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.0-7.4 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 6.3-18.6 QG PRO 126 - QG GLU 399 far 0 83 0 - 6.5-43.3 QG PRO 126 - QG GLU 99 far 0 83 0 - 7.0-18.5 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 7.1-9.8 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 8.3-16.1 HB3 PRO 97 - HG3 GLU 60 far 0 81 0 - 9.0-19.2 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 9.1-65.2 HB2 GLU 125 - QG GLU 399 far 0 97 0 - 9.6-66.6 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 2 out of 10 assignments used, quality = 0.85: HB VAL 104 + HA ILE 100 OK 65 100 70 92 3.9-6.5 3576/737=48, 3598/5.4=31, 456/2732=18, 1135/3.6=17...(15) HB2 ARG 103 + HA ILE 100 OK 58 60 100 97 1.7-4.4 2.9/3548=47, 3.3/3551=41, 4.7/737=39, 2.9/3549=36...(19) QB ARG 123 - HA ILE 100 far 15 99 15 - 4.6-11.4 HB3 GLN 101 - HA ILE 100 far 14 90 15 - 5.3-6.6 HB3 PRO 126 - HA ILE 400 far 2 92 3 - 5.2-78.4 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.1-8.2 QB ARG 123 - HA ILE 400 far 0 99 0 - 7.8-66.9 HB2 PRO 109 - HA ILE 400 far 0 73 0 - 8.7-87.3 HB2 PRO 109 - HA ILE 100 far 0 73 0 - 8.7-16.2 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 9.2-19.5 Violated in 2 structures by 0.02 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 0 out of 9 assignments used, quality = 0.00: QB GLU 99 + HB ILE 100 far 12 100 13 - 5.0-5.7 HB3 PRO 97 + HB ILE 100 far 5 99 5 - 4.5-6.7 HG3 GLN 101 + HB ILE 100 far 5 96 5 - 5.1-8.0 HB2 GLN 101 + HB ILE 100 far 5 90 5 - 4.4-7.3 QB GLU 54 + HB ILE 100 far 0 76 0 - 6.8-16.6 QB GLU 54 + HB ILE 400 far 0 76 0 - 7.3-70.9 HB2 GLU 125 + HB ILE 100 far 0 87 0 - 8.6-18.1 QG PRO 126 + HB ILE 400 far 0 65 0 - 9.2-59.0 QG PRO 126 + HB ILE 100 far 0 65 0 - 9.7-18.7 Violated in 20 structures by 0.88 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 3.8-4.5 1613/2.1=79, 3477/2.9=74, 3475/2.9=67, 3450/4.0=44...(12) QB GLN 107 - HB ILE 100 far 0 92 0 - 6.7-11.8 QG GLU 125 - HB ILE 100 far 0 97 0 - 6.9-15.3 HB2 PRO 126 - HB ILE 400 far 0 100 0 - 8.8-79.0 QB GLN 107 - HB ILE 400 far 0 92 0 - 8.9-69.9 HB2 PRO 126 - HB ILE 100 far 0 100 0 - 9.0-20.1 Violated in 0 structures by 0.00 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HB ILE 100 OK 99 99 100 100 3.8-5.7 3.0/3378=87, 2727/3.2=80, 3395/2.9=80, 3393=80...(29) Violated in 3 structures by 0.03 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 97 100 98 100 1.7-5.5 3378=100, ~1616=55, 3.0/3393=53, 2728/3.2=46...(28) QD ARG 103 + HB ILE 100 OK 89 96 95 98 2.9-4.1 3551/3.0=48, 1614/2.1=39, ~3548=29, 2728/3.2=28...(22) QD ARG 124 - HB ILE 100 far 0 97 0 - 6.9-16.6 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 4.1-5.4 2.9/3494=93, 3331/3463=76, 6.1=71, ~1677=65...(28) Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 4.58 A): 2 out of 3 assignments used, quality = 0.98: QD ARG 103 + HA ILE 100 OK 97 97 100 100 1.8-4.3 3551=63, 2.5/3548=62, 3561/737=49, 2.5/3549=49...(21) HD3 PRO 97 + HA ILE 100 OK 39 87 45 100 4.7-6.6 3378/3.0=61, ~1616=47, 2728/2732=38, ~3393=33...(22) HD2 ARG 108 - HA ILE 100 far 0 89 0 - 8.2-18.1 Violated in 0 structures by 0.00 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 + HA ILE 100 far 0 65 0 - 8.6-13.3 Violated in 20 structures by 5.33 A. Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.92: QD1 LEU 96 + HB ILE 100 OK 92 100 93 100 3.1-5.9 1609/2.1=98, 2.1/3464=71, ~3465=64, 3468/2.9=61...(29) Violated in 16 structures by 0.59 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + HB ILE 100 OK 97 100 98 100 1.8-5.4 3465/2.1=97, 3472/3.2=80, 2.1/3463=77, ~1609=71...(28) Violated in 4 structures by 0.12 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 96 + QG2 ILE 100 OK 90 100 90 100 1.6-5.0 2.1/1609=72, 3472/3.0=47, 1743=44, 3464/2.1=34...(32) Violated in 13 structures by 0.57 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 7 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 99 100 100 99 2.0-2.6 3.2=69, 1617/3.9=28, 1609/3468=21, 1613/3477=21...(32) 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 22 87 30 84 2.6-5.6 3.1/3468=21, 3.1/3469=18, 4.8/3375=16, ~3472=15...(19) QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 4.4-10.1 QD2 LEU 118 - HG12 ILE 400 far 0 95 0 - 7.3-57.3 QD2 LEU 86 - HG12 ILE 100 far 0 96 0 - 8.4-17.6 QG1 VAL 88 - HG12 ILE 100 far 0 100 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG12 ILE 100 OK 100 100 100 100 1.5-4.1 1609/3.2=88, 3951/3953=73, 3463/2.9=69, 2.1/3469=67...(31) Violated in 0 structures by 0.00 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 1.3-3.8 3472/2.1=99, 3465/3.2=91, 2.1/3468=84, 3949/3953=80...(31) Violated in 0 structures by 0.00 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG13 ILE 100 OK 100 100 100 100 2.1-4.5 1609/3.2=96, 3468/1.8=92, 3463/2.9=81, ~3472=79...(28) Violated in 0 structures by 0.00 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 1.4-3.8 3472/2.1=100, 3465/3.2=96, 3469/1.8=89, 3464/2.9=82...(28) Violated in 0 structures by 0.00 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 1.5-3.6 3465/3.0=56, 240/3485=36, 8182/8114=35, 252/3486=35...(37) Violated in 1 structures by 0.01 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 4 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 - 4.3-14.0 HB3 LEU 122 - HG13 ILE 400 far 0 96 0 - 5.1-87.0 QG ARG 66 - HG13 ILE 100 far 0 97 0 - 9.4-18.9 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 3 out of 9 assignments used, quality = 0.93: HB2 GLN 101 + HG13 ILE 100 OK 74 100 75 99 2.9-6.5 2725/2.1=54, 4.0/3491=35, 3476/1.8=31, 3506/3470=28...(26) HG3 GLN 101 + HG13 ILE 100 OK 49 100 50 98 3.0-7.5 4105/3491=34, 4090/1.8=32, ~4096=28, 2725/2.1=27...(23) HB3 PRO 97 + HG13 ILE 100 OK 46 81 58 100 4.6-6.3 1.8/3395=52, ~2727=40, ~3375=34, ~3393=33...(29) QB GLU 99 - HG13 ILE 100 far 2 97 3 - 4.5-6.8 HB3 PRO 58 - HG13 ILE 100 far 2 85 3 - 5.1-13.3 HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 5.5-86.7 QG PRO 126 - HG13 ILE 400 far 0 96 0 - 7.8-56.8 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 9.5-18.3 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 9.7-17.1 Violated in 13 structures by 0.23 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 7 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 4.0-5.2 3477/1.8=87, 1613/3.2=68, 3457/2.9=60, 3450/5.0=40...(13) QB GLN 107 - HG13 ILE 400 far 0 78 0 - 6.7-70.2 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 7.0-11.3 HB2 PRO 126 - HG13 ILE 400 far 0 98 0 - 7.1-76.5 QG GLU 125 - HG13 ILE 100 far 0 89 0 - 8.2-15.4 QG GLU 125 - HG13 ILE 400 far 0 89 0 - 8.8-62.6 HB VAL 88 - HG13 ILE 100 far 0 100 0 - 9.4-17.5 Violated in 17 structures by 0.32 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 3 out of 7 assignments used, quality = 0.95: HB2 GLN 101 + HG12 ILE 100 OK 71 99 73 99 3.0-6.3 2725/2.1=51, 3535/3493=36, 3474/1.8=28, 3.0/4096=28...(26) HB3 PRO 97 + HG12 ILE 100 OK 61 63 98 100 4.3-5.1 3.0/3375=44, 2.3/3386=36, ~2727=34, ~3395=34...(30) HG3 GLN 101 + HG12 ILE 100 OK 52 97 55 98 3.0-6.6 1.8/4096=37, 4105/3493=31, 4090=26, 2725/2.1=26...(24) QB GLU 99 - HG12 ILE 100 far 4 89 5 - 4.3-6.6 HB3 PRO 58 - HG12 ILE 100 far 0 96 0 - 5.4-14.1 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 6.5-87.3 QG PRO 126 - HG12 ILE 400 far 0 100 0 - 8.9-56.8 Violated in 6 structures by 0.09 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.88: QG GLU 99 + HG12 ILE 100 OK 88 89 100 99 2.7-4.5 3475/1.8=65, 1613/3.2=58, 3457/2.9=50, 2230=49...(14) QB GLN 107 - HG12 ILE 100 far 0 78 0 - 7.6-12.6 QB GLN 107 - HG12 ILE 400 far 0 78 0 - 8.2-70.9 HB2 PRO 126 - HG12 ILE 400 far 0 98 0 - 8.6-76.6 QG GLU 125 - HG12 ILE 100 far 0 89 0 - 9.1-16.7 Violated in 16 structures by 0.19 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 1.9-4.0 3378/2.9=79, 3.0/3395=69, ~3375=69, 2728/2.1=61...(28) QD ARG 103 + HG13 ILE 100 OK 86 96 93 98 4.2-6.1 3551/424=49, 1614/3.2=39, 3459/2.9=37, 2728/2.1=37...(17) QD ARG 124 - HG13 ILE 100 far 0 97 0 - 7.9-16.8 Violated in 0 structures by 0.00 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 1 out of 8 assignments used, quality = 0.39: HA VAL 104 + HG13 ILE 100 OK 39 97 45 89 4.3-7.1 3590/3470=33, 452/2.1=22, ~1676=21, 2.3/2720=20...(14) HD3 PRO 58 - HG13 ILE 100 far 5 63 8 - 5.5-12.2 HD3 PRO 58 - HG13 ILE 400 far 2 63 3 - 5.1-90.1 HA3 GLY 94 - HG13 ILE 100 far 0 100 0 - 6.1-11.6 HA2 GLY 94 - HG13 ILE 100 far 0 57 0 - 7.7-11.6 HD3 PRO 112 - HG13 ILE 100 far 0 85 0 - 7.7-15.6 HA GLU 113 - HG13 ILE 100 far 0 97 0 - 9.5-15.4 HA LEU 62 - HG13 ILE 100 far 0 99 0 - 9.8-17.7 Violated in 19 structures by 1.43 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 2 out of 11 assignments used, quality = 0.99: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.0-4.3 3375=98, 1616/3.2=63, 2731/2.1=59, 2.3/3386=53...(31) HD3 PRO 98 + HG12 ILE 100 OK 40 68 65 91 5.6-6.9 5.5/3375=39, 5.4/3386=27, 5.5/3377=23, 3.8/3476=22...(10) HA VAL 104 - HG12 ILE 100 far 14 96 15 - 5.8-7.9 HD3 PRO 58 - HG12 ILE 100 far 10 99 10 - 5.4-12.8 HD3 PRO 58 - HG12 ILE 400 far 2 99 3 - 5.6-90.4 HA3 GLY 94 - HG12 ILE 100 far 2 81 3 - 5.8-11.4 HA GLU 54 - HG12 ILE 100 far 0 78 0 - 6.4-16.3 HA GLU 54 - HG12 ILE 400 far 0 78 0 - 6.9-92.1 HA2 GLY 110 - HG12 ILE 100 far 0 97 0 - 7.9-18.3 HD3 PRO 112 - HG12 ILE 100 far 0 100 0 - 8.1-16.5 HD2 PRO 126 - HG12 ILE 400 far 0 95 0 - 9.2-78.2 Violated in 0 structures by 0.00 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 3.6-4.2 3.9=100 HA GLU 90 - HG12 ILE 100 far 0 95 0 - 9.9-14.2 Violated in 6 structures by 0.09 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 2 out of 12 assignments used, quality = 0.77: HD2 PRO 97 + HB ILE 100 OK 54 98 55 100 3.4-6.5 1.8/3378=87, 1616/2.1=77, 3375/2.9=69, 3.0/3393=59...(25) HA VAL 104 + HB ILE 100 OK 49 96 53 98 4.8-6.6 3590/3463=41, 3480/2.9=40, ~737=38, ~1676=30...(18) HD3 PRO 58 - HB ILE 400 far 2 99 3 - 4.6-88.1 HD3 PRO 98 - HB ILE 100 far 2 68 3 - 5.5-8.1 HD3 PRO 58 - HB ILE 100 far 0 99 0 - 7.0-14.1 HA GLU 54 - HB ILE 400 far 0 78 0 - 7.4-89.7 HA GLU 54 - HB ILE 100 far 0 78 0 - 7.4-17.6 HA3 GLY 94 - HB ILE 100 far 0 81 0 - 7.8-13.8 HA2 GLY 110 - HB ILE 100 far 0 97 0 - 8.3-17.8 HD2 PRO 126 - HB ILE 100 far 0 95 0 - 9.6-20.4 QA GLY 128 - HB ILE 100 far 0 60 0 - 9.6-19.4 HD3 PRO 112 - HB ILE 100 far 0 100 0 - 9.7-17.4 Violated in 19 structures by 0.66 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 1 out of 14 assignments used, quality = 0.27: HA ARG 123 + QD1 ILE 100 OK 27 89 35 87 3.1-15.3 4.4/2729=58, ~4039=18, 3.7/631=14, 2.5/4039=12...(15) HB2 SER 111 - QD1 ILE 100 far 18 100 18 - 3.9-12.4 HA LEU 122 - QD1 ILE 100 far 17 100 18 - 5.4-13.7 HA3 GLY 110 - QD1 ILE 100 far 11 60 18 - 4.1-14.6 HA LEU 122 - QD1 ILE 400 far 2 100 3 - 2.1-54.2 HA ARG 108 - QD1 ILE 100 far 2 99 3 - 5.3-12.7 HA ARG 123 - QD1 ILE 400 far 2 89 3 - 5.9-54.7 HA GLN 107 - QD1 ILE 100 far 0 87 0 - 6.4-11.9 HA ALA 61 - QD1 ILE 400 far 0 99 0 - 7.2-55.0 HA GLN 107 - QD1 ILE 400 far 0 87 0 - 7.5-59.7 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 8.1-16.6 HB THR 56 - QD1 ILE 100 far 0 85 0 - 8.3-15.2 HB THR 56 - QD1 ILE 400 far 0 85 0 - 8.8-60.6 HA ARG 108 - QD1 ILE 400 far 0 99 0 - 9.3-57.5 Violated in 20 structures by 2.05 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.89: QE TYR 52 + QD1 ILE 100 OK 89 100 90 99 2.4-12.9 2.2/3486=63, 240/3472=58, 237=43, 4040/2729=34...(11) QE TYR 52 - QD1 ILE 400 far 2 100 3 - 1.8-40.7 Violated in 11 structures by 0.71 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.82: QD TYR 52 + QD1 ILE 100 OK 82 98 85 99 3.8-14.5 2.2/3485=78, 252/3472=68, 241/2728=40, 249=34...(8) QD TYR 52 - QD1 ILE 400 far 2 98 3 - 3.1-39.0 Violated in 17 structures by 1.16 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 2 out of 6 assignments used, quality = 0.98: QD PHE 92 + QD1 ILE 100 OK 85 100 93 92 3.6-6.7 153/3472=65, 140/3485=57, 3427/2731=14, 3521/6.9=13...(8) H LEU 96 + QD1 ILE 100 OK 84 95 90 99 4.1-6.8 1189/3472=75, 4.8/2731=40, 4.8/2728=40, 7.1/2727=30...(13) HE22 GLN 107 - QD1 ILE 100 poor 19 78 65 38 4.5-11.3 488/2731=17, 512/1219=10, 1243/456=10, 1.7/1240=3...(6) HE22 GLN 107 - QD1 ILE 400 far 2 78 3 - 6.3-58.9 HE22 GLN 59 - QD1 ILE 100 far 0 99 0 - 6.7-9.7 HE22 GLN 59 - QD1 ILE 400 far 0 99 0 - 7.9-57.6 Violated in 7 structures by 0.13 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 1.3-4.2 3.0/2732=67, 233/2.1=58, 237/2.1=56, 4.9=50...(38) H ARG 103 + QD1 ILE 100 OK 72 98 75 98 3.1-6.0 238/2732=31, 3495/3.2=27, 1674/3.0=23, 3490/2.1=23...(25) HZ2 TRP 72 - QD1 ILE 100 far 0 100 0 - 8.8-18.8 QE PHE 47 - QD1 ILE 100 far 0 100 0 - 9.3-18.0 Violated in 4 structures by 0.02 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 1 out of 8 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 1.3-4.0 3.6/2732=71, 3491/2.1=64, 3494/3.2=59, 1137/2.1=58...(26) H ALA 116 - QD1 ILE 100 far 7 89 8 - 5.5-11.6 H GLN 59 - QD1 ILE 400 far 2 100 3 - 5.1-57.5 H GLY 127 - QD1 ILE 400 far 2 100 3 - 5.5-47.2 H GLN 59 - QD1 ILE 100 far 0 100 0 - 6.6-10.9 H ALA 116 - QD1 ILE 400 far 0 89 0 - 6.8-55.4 H GLY 127 - QD1 ILE 100 far 0 100 0 - 8.3-16.7 H LEU 89 - QD1 ILE 100 far 0 85 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 2 out of 2 assignments used, quality = 0.98: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 2.4-4.2 233=69, 3.0/424=61, 237/1.8=56, 235/2.9=41...(30) H ARG 103 + HG13 ILE 100 OK 47 89 55 96 4.1-6.3 3488/2.1=28, 3572/3480=28, 3495/2.9=27, 238/424=27...(19) Violated in 7 structures by 0.04 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 1 out of 6 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 1.3-3.8 5.2=82, 3489/2.1=81, 3494/2.9=81, 3.6/424=76...(22) H GLY 127 - HG13 ILE 400 far 0 99 0 - 6.5-76.4 H ALA 116 - HG13 ILE 100 far 0 97 0 - 6.9-12.9 H GLN 59 - HG13 ILE 400 far 0 99 0 - 7.7-88.8 H ALA 116 - HG13 ILE 400 far 0 97 0 - 8.1-86.6 H GLN 59 - HG13 ILE 100 far 0 99 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.97: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 2.5-4.0 237=62, 233/1.8=55, 3.0/3482=54, 4.0/1611=43...(34) H ARG 103 + HG12 ILE 100 OK 40 89 50 91 4.8-6.7 3488/2.1=26, 3495/2.9=26, 238/3.9=24, 3490/1.8=23...(17) 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 7 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.6-3.7 3494/2.9=73, 1677/3.2=69, 3.6/3482=64, 5.2=63...(23) H ALA 116 - HG12 ILE 100 far 0 100 0 - 6.7-14.1 H GLY 127 - HG12 ILE 400 far 0 81 0 - 8.1-76.3 H GLN 59 - HG12 ILE 400 far 0 81 0 - 8.5-88.5 H GLN 59 - HG12 ILE 100 far 0 81 0 - 8.5-12.0 H ALA 116 - HG12 ILE 400 far 0 100 0 - 9.3-87.1 H GLY 127 - HG12 ILE 100 far 0 81 0 - 9.5-19.7 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.1-4.2 1677/2.1=67, 4.5=63, 474/3.0=54, 3493/2.9=48...(23) H ALA 116 - HB ILE 100 far 0 100 0 - 7.8-14.6 H GLN 59 - HB ILE 400 far 0 93 0 - 8.0-86.5 H GLY 127 - HB ILE 100 far 0 93 0 - 8.1-18.5 H GLY 127 - HB ILE 400 far 0 93 0 - 8.3-78.8 H ALA 116 - HB ILE 400 far 0 100 0 - 9.7-84.3 H GLN 59 - HB ILE 100 far 0 93 0 - 9.7-13.9 Violated in 18 structures by 0.17 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-3.8 4.0=78, 233/2.9=43, 237/2.9=43, 1674/2.1=37...(35) H ARG 103 + HB ILE 100 OK 81 98 88 94 4.5-5.1 238/3.0=31, 1674/2.1=25, 454/3494=23, 3488/3.2=20...(20) Violated in 3 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 97 98 100 99 2.9-3.5 238=48, 486/737=36, 454/3.6=27, 4.6/3497=26...(23) Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.81: H ALA 102 + HA ILE 100 OK 81 81 100 100 3.5-4.5 457/3.6=67, 230/3.0=46, 6.9=41, 1214/6.1=39...(25) H GLY 106 - HA ILE 100 far 0 99 0 - 6.8-8.6 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 4 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.4-3.6 3.6=100 H GLY 127 - HA ILE 400 far 2 93 3 - 5.4-79.0 H GLY 127 - HA ILE 100 far 0 93 0 - 8.4-18.1 H ALA 116 - HA ILE 100 far 0 100 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 1.3-2.1 3331=100, 3.1/3509=53, 1140/2.9=47, 3506/3.0=43...(37) 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 9 assignments used, quality = 1.00: QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.6-3.6 3597=47, 3591/3331=44, 1.9/3598=41, 3.2/3526=37...(28) QD1 ILE 100 + HA GLN 101 OK 94 100 95 99 1.8-4.2 2725/3.0=36, 3489/2.9=35, 3472/1752=26, 3.2/3460=23...(33) QD1 LEU 122 - HA GLN 101 poor 20 90 48 46 3.5-11.2 4005/5.4=10, 726/738=8, 3994/6.2=7, 3994/244=6...(13) QG2 ILE 100 - HA GLN 101 poor 18 92 20 - 2.7-5.3 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 4.9-11.9 QD2 LEU 86 - HA GLN 101 far 0 100 0 - 6.9-16.5 QD1 LEU 122 - HA GLN 401 far 0 90 0 - 7.1-55.5 QG1 VAL 88 - HA GLN 101 far 0 78 0 - 7.4-12.3 QD2 LEU 122 - HA GLN 401 far 0 89 0 - 9.2-54.7 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 1.5-4.2 2.1/3331=99, 1752=96, 3.1/3509=87, 1141/2.9=71...(34) Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 1.6-4.3 4092/1.8=64, 3324=62, 3331/434=51, 4065/3.0=47...(35) QD1 LEU 96 + QG GLN 105 OK 35 61 65 89 2.1-6.7 1220/1215=40, 3591/5.3=34, 3318/3269=29, 3590/6.1=19...(11) QD1 LEU 96 - QG GLN 405 far 0 61 0 - 6.8-40.7 Violated in 1 structures by 0.04 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 4 out of 24 assignments used, quality = 0.98: QQG VAL 104 + HG2 GLN 101 OK 79 94 90 92 2.3-5.8 3596=44, 3591/3324=27, 3597/3.8=25, 3594/3.0=19...(19) QD1 ILE 100 + HG2 GLN 101 OK 62 100 65 96 2.5-6.5 2725/3.0=35, 2.1/4096=28, 3489/4109=25, 2725/1.8=24...(26) QQG VAL 104 + QG GLN 105 OK 56 62 95 95 1.9-4.5 3600/2.1=50, 3.5/1215=39, 3601/3.3=37, 5.3=24...(16) QG2 ILE 100 + HG2 GLN 101 OK 37 92 43 94 3.1-6.6 1677/4109=30, 1609/3324=27, 3.2/4096=22, 6.1/434=15...(25) QD1 ILE 100 - QG GLN 105 far 0 70 0 - 4.8-8.5 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 4.8-10.1 QD2 LEU 86 - QG GLN 105 far 0 70 0 - 5.4-15.0 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 5.6-11.2 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 5.6-12.6 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 5.7-11.4 QG2 ILE 100 - QG GLN 405 far 0 60 0 - 5.7-36.2 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 5.8-12.1 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 5.9-9.5 QD2 LEU 86 - HG2 GLN 101 far 0 100 0 - 6.4-17.0 QD1 LEU 122 - QG GLN 405 far 0 58 0 - 6.5-35.9 QD1 LEU 122 - HG2 GLN 401 far 0 90 0 - 6.5-55.0 QD1 ILE 100 - QG GLN 405 far 0 70 0 - 6.9-37.8 QQG VAL 104 - QG GLN 405 far 0 62 0 - 6.9-24.1 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 7.5-13.1 QG2 VAL 77 - QG GLN 105 far 0 71 0 - 8.2-21.7 QD2 LEU 122 - HG2 GLN 401 far 0 89 0 - 8.4-54.3 QD2 LEU 122 - QG GLN 405 far 0 57 0 - 8.4-35.1 QG1 VAL 77 - QG GLN 105 far 0 55 0 - 8.5-22.5 Violated in 4 structures by 0.08 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 96 + HG2 GLN 101 OK 100 100 100 100 1.4-5.0 ~4092=73, 2.1/3324=73, 1189/1183=69, 1752/3.8=67...(32) QD2 LEU 96 + QG GLN 105 OK 35 70 63 82 4.3-8.0 3592/5.3=57, 2.1/3503=27, 1752/656=14, 8177/3273=14...(6) QD2 LEU 96 - QG GLN 405 far 2 70 3 - 5.8-39.9 Violated in 0 structures by 0.00 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 1.5-3.7 3331/3.0=80, 3513/1.8=76, 4092/3.0=61, 3324/437=56...(40) Violated in 0 structures by 0.00 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 96 + HB2 GLN 101 OK 90 90 100 100 1.7-4.3 2.1/3506=94, 4064/1.8=83, ~3513=73, ~4065=72...(40) QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 9.6-16.9 Violated in 0 structures by 0.00 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 + HA GLN 101 OK 85 92 100 93 2.0-4.6 3598=37, 1.9/3597=36, 728/738=33, 3589/3331=30...(13) HB2 LEU 93 - HA GLN 101 far 6 83 8 - 3.3-7.9 HG LEU 122 - HA GLN 101 far 0 90 0 - 6.1-13.2 QB ARG 123 - HA GLN 101 far 0 76 0 - 6.7-12.2 HG LEU 118 - HA GLN 101 far 0 90 0 - 6.9-13.1 HG LEU 118 - HA GLN 401 far 0 90 0 - 7.2-86.4 HB2 ARG 74 - HA GLN 101 far 0 60 0 - 9.5-27.5 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.97: HB2 LEU 96 + HA GLN 101 OK 97 99 98 100 2.6-5.0 3.1/3331=62, 3339=54, 1.8/3335=43, 3.1/1752=40...(31) QG ARG 108 - HA GLN 101 far 2 97 3 - 2.8-13.4 QG ARG 108 - HA GLN 401 far 0 97 0 - 6.4-70.9 QB ALA 117 - HA GLN 101 far 0 90 0 - 7.0-11.3 QB ALA 117 - HA GLN 401 far 0 90 0 - 9.5-54.3 Violated in 10 structures by 0.33 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 2.96 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.2-3.0 3.0=96, 437/1.8=69, 434/3.0=36, 1194/1197=28...(20) QG GLN 105 - HB3 GLN 101 poor 15 60 25 - 1.8-7.5 HB2 PRO 98 - HB3 GLN 101 poor 13 63 20 - 4.0-7.1 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 7.5-12.4 HB2 PRO 58 - HB3 GLN 401 far 0 78 0 - 8.7-89.5 HG2 GLU 114 - HB3 GLN 101 far 0 85 0 - 8.9-17.0 HB2 PRO 58 - HB3 GLU 125 far 0 50 0 - 9.6-18.0 QG GLN 105 - HB3 GLU 125 far 0 36 0 - 9.9-19.0 Violated in 16 structures by 0.03 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.58 A): 3 out of 22 assignments used, quality = 0.89: QQG VAL 104 + HB3 GLN 101 OK 66 71 95 97 2.7-5.4 3596/3511=29, 3597/3.0=28, ~3598=28, ~3534=27...(22) QD1 ILE 100 + HB3 GLN 101 OK 54 89 63 98 3.3-5.7 2725/1.8=48, 3489/4.0=29, 3501/3.0=24, 2725/3.0=18...(24) HB3 LEU 96 + HB3 GLN 101 OK 32 76 43 100 1.8-7.2 3.1/3513=37, ~3509=30, 3.1/3515=26, ~3506=25...(28) QG2 ILE 100 - HB3 GLN 101 far 15 100 15 - 4.5-6.5 QD2 LEU 122 - HB3 GLU 125 far 6 36 18 - 4.1-8.5 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.4-11.6 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 5.9-9.4 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 5.9-15.5 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.4-12.0 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 7.0-15.5 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 7.1-12.6 QG1 VAL 88 - HB3 GLN 101 far 0 97 0 - 7.6-13.9 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 7.9-12.9 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 8.0-12.8 QD1 ILE 100 - HB3 GLU 425 far 0 58 0 - 8.0-52.6 QD1 LEU 122 - HB3 GLN 401 far 0 63 0 - 8.2-54.4 QD2 LEU 86 - HB3 GLN 101 far 0 99 0 - 8.8-17.6 QD1 LEU 122 - HB3 GLU 425 far 0 38 0 - 9.0-52.7 QD2 LEU 122 - HB3 GLU 425 far 0 36 0 - 9.1-55.1 QD2 LEU 118 - HB3 GLN 401 far 0 87 0 - 9.7-54.6 QG2 ILE 100 - HB3 GLU 425 far 0 72 0 - 9.8-54.6 QD2 LEU 122 - HB3 GLN 401 far 0 60 0 - 9.9-53.6 Violated in 11 structures by 0.12 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 1.7-4.2 3331/3.0=81, 4062/1.8=81, 4092/3.0=68, 2.1/3515=57...(37) QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 96 + HB3 GLN 101 OK 85 85 100 100 2.3-5.6 2.1/3513=93, 4060/1.8=84, ~3506=74, ~4062=74...(36) QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 8.6-15.5 Violated in 2 structures by 0.01 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 3.78 A): 4 out of 19 assignments used, quality = 0.98: QD1 ILE 100 + HB2 GLN 101 OK 73 89 83 99 2.6-6.3 2725=58, 3489/4.0=32, 2.1/3474=29, 3512/1.8=28...(29) QQG VAL 104 + HB2 GLN 101 OK 68 71 98 99 2.9-5.3 3.2/3534=49, 3512/1.8=34, 3596/437=32, ~3598=31...(23) QG2 ILE 100 + HB2 GLN 101 OK 50 100 50 100 3.5-6.3 1677/3535=46, 1609/3506=44, 3.0/2725=44, 4.0/3532=25...(32) HB3 LEU 96 + HB2 GLN 101 OK 47 76 63 100 1.2-6.6 3.1/3506=43, ~3509=34, 3.1/3507=30, ~3513=28...(35) QD2 LEU 122 - HB2 GLU 125 far 2 44 5 - 5.1-9.5 QD1 LEU 122 - HB2 GLN 101 far 2 63 3 - 5.2-10.3 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 6.3-10.0 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 6.3-10.8 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 6.8-16.7 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 7.1-11.7 QD1 LEU 122 - HB2 GLN 401 far 0 63 0 - 7.6-55.6 QG1 VAL 88 - HB2 GLN 101 far 0 97 0 - 7.7-13.6 QD2 LEU 86 - HB2 GLN 101 far 0 99 0 - 7.9-16.7 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 7.9-13.9 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 8.0-16.9 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 8.3-14.0 QD1 ILE 100 - HB2 GLU 425 far 0 69 0 - 8.7-52.4 QD2 LEU 118 - HB2 GLN 401 far 0 87 0 - 9.1-54.5 QD2 LEU 122 - HB2 GLN 401 far 0 60 0 - 9.7-54.8 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.53: HA PRO 97 + HG2 GLN 101 OK 53 100 60 88 3.6-6.7 5.7/1183=33, 4.5/4095=29, 6.1/3337=25, 6.4/3324=22...(10) HA PRO 97 - QG GLN 105 far 0 71 0 - 7.6-12.0 Violated in 12 structures by 0.84 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 2 out of 4 assignments used, quality = 1.00: H LEU 96 + HA GLN 101 OK 97 97 100 100 4.4-6.7 462=96, 1188/3331=82, 3.8/3509=81, 1183/434=70...(15) QD PHE 92 + HA GLN 101 OK 95 99 98 98 4.1-6.7 148/3331=83, 153/1752=58, 3363/3509=32, 3362/3335=27...(7) HE22 GLN 107 - HA GLN 101 poor 13 73 28 63 4.9-11.0 512/516=36, 1243/3598=27, 3579/3597=11, 1243/8.4=7 HE22 GLN 59 - HA GLN 101 far 2 97 3 - 5.9-13.5 Violated in 4 structures by 0.01 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.8-4.6 486/738=60, 244=50, 242/5.0=40, 231/2.9=39...(25) H ILE 100 + HA GLN 101 OK 99 99 100 100 4.6-4.9 231/2.9=50, 244=47, 241/3.0=45, 3532/3.0=40...(26) HZ2 TRP 72 - HA GLN 101 far 0 98 0 - 9.6-21.1 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 3.0-4.8 475=100, 1197/3.0=88, 1194/434=87, 3.5/4089=82...(21) H ALA 95 - HA GLN 101 poor 19 97 20 - 5.2-8.5 HE21 GLN 59 - HA GLN 101 far 0 99 0 - 7.5-14.5 H LEU 122 - HA GLN 101 far 0 81 0 - 8.0-13.9 H LEU 122 - HA GLN 401 far 0 81 0 - 9.2-82.8 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 6 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.6-2.7 2.9=100 H ALA 116 - HA GLN 401 far 0 100 0 - 8.5-88.8 H ALA 116 - HA GLN 101 far 0 100 0 - 8.7-12.0 H LEU 89 - HA GLN 101 far 0 100 0 - 8.9-13.8 H GLN 59 - HA GLN 101 far 0 93 0 - 9.0-13.0 H GLY 127 - HA GLN 401 far 0 93 0 - 9.6-74.1 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 3.4-3.6 3.6=100 H GLY 106 - HA GLN 101 far 10 96 10 - 4.4-7.2 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 2.9-3.8 738=82, 728/3598=49, 494/516=47, 725/3331=43...(19) H GLY 121 - HA GLN 101 far 0 90 0 - 8.5-13.1 H ARG 124 - HA GLN 101 far 0 83 0 - 8.5-14.8 H GLY 121 - HA GLN 401 far 0 90 0 - 8.5-83.0 Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: H ILE 100 + HB3 GLN 101 OK 100 100 100 100 3.7-5.7 4.5/3531=57, 3532/1.8=54, 241=49, 230/1214=38...(21) H ARG 103 + HB3 GLN 101 OK 96 99 98 99 4.5-5.8 4.6/1214=57, 244/3.0=39, 242/5.6=37, 231/3531=35...(17) H ILE 100 - HB3 GLU 125 far 0 72 0 - 9.0-18.1 H ARG 103 - HB3 GLU 125 far 0 70 0 - 9.7-15.1 Violated in 6 structures by 0.08 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.2-4.0 1214=97, 3533/1.8=79, 457/3531=58, 4104/3.0=51...(24) H GLY 106 - HB3 GLN 101 far 2 83 3 - 4.9-9.1 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 5 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.1-3.6 4.0=80, 3535/1.8=76, 4109/3511=53, 457/1214=49...(24) H GLY 127 - HB3 GLU 125 far 9 51 18 - 3.7-8.1 H GLN 59 - HB3 GLU 125 far 0 51 0 - 9.2-19.4 H LEU 89 - HB3 GLN 101 far 0 100 0 - 9.3-15.8 H ALA 116 - HB3 GLN 101 far 0 100 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.07 A): 2 out of 5 assignments used, quality = 0.98: H ILE 100 + HB2 GLN 101 OK 94 100 95 99 3.8-5.6 241/1.8=49, 4.5/3535=47, 244/3.0=31, 4.9/2725=29...(22) H ARG 103 + HB2 GLN 101 OK 61 99 63 99 4.5-6.4 486/3534=47, 4.6/3533=41, 244/3.0=33, 3529/1.8=31...(18) H ILE 100 - HB2 GLU 125 far 0 84 0 - 9.5-19.8 H ARG 103 - HB2 GLU 125 far 0 82 0 - 9.7-16.5 QE PHE 47 - HB2 GLN 101 far 0 100 0 - 9.9-19.5 Violated in 17 structures by 0.39 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 2.1-4.3 1214/1.8=86, 4.4=77, 467/4.0=52, 4104/3.0=41...(26) H GLY 106 - HB2 GLN 101 far 2 65 3 - 4.8-9.4 Violated in 2 structures by 0.03 A. Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.47: H VAL 104 + HB2 GLN 101 OK 47 81 60 96 5.0-6.0 738/3.0=49, 725/3506=29, 737/6.1=23, ~3596=21...(17) H GLY 128 - HB2 GLU 125 far 15 83 18 - 4.0-8.7 H GLY 121 - HB2 GLU 125 far 0 62 0 - 5.6-12.3 H ALA 115 - HB2 GLN 101 far 0 100 0 - 8.1-14.1 H GLN 91 - HB2 GLN 101 far 0 65 0 - 8.2-12.1 H GLY 121 - HB2 GLN 401 far 0 81 0 - 9.6-82.2 H GLY 121 - HB2 GLN 101 far 0 81 0 - 10.0-13.1 Violated in 20 structures by 1.48 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.1-3.6 4.0=69, 3531/1.8=65, 4109/437=39, 4105/3.0=35...(25) H GLY 127 - HB2 GLU 125 poor 10 44 23 - 2.1-6.8 H LEU 89 - HB2 GLN 101 far 0 97 0 - 8.4-14.5 H GLN 59 - HB2 GLN 101 far 0 60 0 - 8.5-15.1 H GLN 59 - HB2 GLU 125 far 0 44 0 - 9.1-19.8 H ALA 116 - HB2 GLN 101 far 0 95 0 - 9.7-13.0 Violated in 2 structures by 0.01 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 9 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.8-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 7 67 10 - 3.7-7.1 QE PHE 47 - HA LEU 86 far 0 63 0 - 6.3-9.4 H ILE 100 - HA ARG 103 far 0 100 0 - 6.7-8.0 QE PHE 47 - HA LEU 386 far 0 63 0 - 7.7-71.6 H GLU 67 - HA LEU 86 far 0 33 0 - 7.9-14.5 HZ2 TRP 72 - HA LEU 386 far 0 67 0 - 8.0-85.9 H TRP 72 - HA LEU 86 far 0 62 0 - 8.1-12.3 H GLU 67 - HA LEU 386 far 0 33 0 - 8.3-90.1 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 13 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.4-3.6 3.6=100 H ALA 115 - HA LEU 86 far 1 38 3 - 5.0-15.4 H ALA 115 - HA LEU 386 far 1 38 3 - 5.4-80.8 H GLU 41 - HA LEU 86 far 0 63 0 - 6.6-18.4 H LEU 73 - HA LEU 86 far 0 54 0 - 7.1-12.1 H ARG 70 - HA LEU 86 far 0 62 0 - 7.4-12.1 H GLY 121 - HA ARG 403 far 0 99 0 - 7.9-88.2 H ARG 124 - HA ARG 103 far 0 63 0 - 8.1-14.0 H ARG 124 - HA ARG 403 far 0 63 0 - 9.7-83.5 H ALA 115 - HA ARG 103 far 0 65 0 - 9.7-13.6 H GLY 121 - HA ARG 103 far 0 99 0 - 9.8-12.3 H GLY 121 - HA LEU 386 far 0 66 0 - 9.8-73.3 H ARG 70 - HA LEU 386 far 0 62 0 - 9.9-89.8 Violated in 0 structures by 0.00 A. Peak 3539 from c13no.peaks (1.74, 1.74, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 103 + HG3 ARG 103 OK 100 100 - 100 HG3 ARG 123 + HG3 ARG 123 OK 95 95 - 100 Peak 3540 from c13no.peaks (1.92, 1.92, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 103 + HB3 ARG 103 OK 100 100 - 100 QB ARG 46 + QB ARG 46 OK 59 59 - 100 HB2 ARG 124 + HB2 ARG 124 OK 33 33 - 100 Peak 3541 from c13no.peaks (4.18, 1.92, 31.19 ppm; 3.63 A): 1 out of 9 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 5.8-11.7 HA3 GLY 39 - QB ARG 46 far 0 30 0 - 7.0-11.8 HA LEU 118 - HB3 ARG 403 far 0 97 0 - 7.1-89.6 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 7.2-10.6 HA GLU 67 - QB ARG 46 far 0 29 0 - 7.2-10.3 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 8.0-12.1 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 9.6-15.9 HA2 GLY 57 - HB3 ARG 403 far 0 68 0 - 9.8-89.7 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 5 out of 10 assignments used, quality = 0.99: QQG VAL 104 + HB2 ARG 103 OK 77 90 90 95 3.0-5.2 3.2/3569=38, 4.5/443=33, 5.2=25, ~3567=18...(22) QD1 LEU 122 + HB2 ARG 103 OK 65 85 88 88 1.7-12.2 4007/3.3=27, ~4008=21, 3556/1.8=20, 3559/443=13...(24) QD2 LEU 122 + HB2 ARG 103 OK 60 83 88 83 1.8-12.3 4008/3.3=35, 4011/1.8=19, ~4007=17, 4012/2.9=12...(20) QD1 ILE 100 + HB2 ARG 103 OK 49 99 70 71 2.5-6.3 2728/3.3=17, 3488/4.0=13, 3.2/448=12, 726/3569=11...(16) QG2 ILE 100 + HB2 ARG 103 OK 33 96 43 82 4.0-6.0 1676/3569=18, 1614/3.3=18, 2.1/448=16, 1674/4.0=13...(18) QD2 LEU 118 - HB2 ARG 103 far 7 65 10 - 3.8-10.0 QD1 LEU 122 - HB2 ARG 403 far 2 85 3 - 3.2-58.7 QD2 LEU 122 - HB2 ARG 403 far 2 83 3 - 4.8-57.9 QD2 LEU 118 - HB2 ARG 403 far 0 65 0 - 5.9-57.1 QD2 LEU 86 - HB2 ARG 103 far 0 100 0 - 9.6-20.2 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 9 assignments used, quality = 1.00: HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 2.0-3.5 3.9=68, 443/2.9=62, 445/2.5=50, 3545/1.8=44...(18) HA2 GLY 57 - HG3 ARG 123 far 0 64 0 - 5.6-13.4 HA ARG 103 - HG3 ARG 423 far 0 98 0 - 6.6-88.3 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 6.7-14.0 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 6.8-10.1 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 6.8-12.7 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 6.9-9.5 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 8.2-14.1 HA LEU 118 - HG3 ARG 403 far 0 97 0 - 9.3-89.3 Violated in 2 structures by 0.01 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 2 out of 15 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 2.2-4.0 3544/1.8=73, 3.9=70, 443/2.9=63, 445/2.5=51...(17) HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.5-4.0 3.7=85, 827/2.1=78, 825/2.1=53, 2.9/342=45...(18) HA2 GLY 57 - HG2 ARG 123 far 0 62 0 - 5.5-14.0 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 6.1-15.7 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 6.4-9.8 HA LEU 86 - HG LEU 386 far 0 62 0 - 6.7-88.8 HA ARG 103 - HG2 ARG 423 far 0 97 0 - 6.8-88.3 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 6.8-13.0 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 7.2-9.8 HA GLU 76 - HG LEU 86 far 0 60 0 - 7.4-16.0 HA3 GLY 39 - HG LEU 86 far 0 32 0 - 8.0-18.8 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 8.1-13.3 HA LEU 118 - HG2 ARG 403 far 0 97 0 - 8.2-87.8 HA GLU 67 - HG LEU 86 far 0 31 0 - 9.7-13.9 HA LEU 118 - HG LEU 386 far 0 61 0 - 9.9-70.2 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.16 A): 4 out of 14 assignments used, quality = 0.97: QG2 ILE 100 + QD ARG 103 OK 77 100 88 88 3.2-5.0 3.2/3551=27, 1614=26, 3.0/2728=17, 2.1/3459=17...(20) QD1 LEU 122 + QD ARG 103 OK 52 65 88 90 1.8-12.3 2.1/4008=53, 4007=28, 3556/3.3=10, 3543/3.3=9...(23) QD2 LEU 122 + QD ARG 103 OK 49 63 93 85 1.8-12.0 4008=42, 2.1/4007=38, 3556/3.3=9, 4012/2.5=9...(19) QD1 ILE 100 + QD ARG 103 OK 41 90 58 78 3.3-5.4 2728=27, 2732/3551=21, 3.0/1614=18, 3.2/3459=14...(14) QQG VAL 104 - QD ARG 103 poor 17 73 28 83 1.9-5.7 3.2/3561=29, 4.5/445=25, 5.4=20, 3543/3.3=11...(18) QD2 LEU 118 - QD ARG 103 far 6 85 8 - 2.7-9.2 QD1 LEU 122 - QD ARG 403 far 2 65 3 - 3.3-41.8 QD2 LEU 122 - QD ARG 403 far 2 63 3 - 3.8-42.2 QD2 LEU 118 - QD ARG 403 far 0 85 0 - 6.8-39.1 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 7.2-15.7 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 7.6-10.3 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 8.4-15.0 QQG VAL 104 - QD ARG 403 far 0 73 0 - 9.2-23.5 Violated in 2 structures by 0.01 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 14 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 103 - HG2 ARG 123 far 9 94 10 - 2.1-10.7 HA LEU 73 - HG LEU 86 far 9 53 18 - 3.3-8.4 HD2 ARG 108 - HG LEU 86 far 4 47 8 - 3.8-19.5 QD ARG 103 - HG2 ARG 423 far 2 94 3 - 4.6-68.2 QD ARG 124 - HG2 ARG 123 far 1 52 3 - 4.3-9.3 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 5.0-14.4 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 6.1-12.3 HD2 ARG 108 - HG2 ARG 123 far 0 76 0 - 7.0-23.6 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.3-10.9 HD2 ARG 108 - HG LEU 386 far 0 47 0 - 8.1-80.0 HD2 ARG 70 - HG LEU 86 far 0 42 0 - 8.7-14.3 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 8.8-13.8 QD ARG 46 - HG LEU 86 far 0 65 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 3.83 A): 2 out of 18 assignments used, quality = 0.91: HA ILE 100 + HG2 ARG 103 OK 87 97 93 97 2.1-5.0 3551/2.5=45, 3549/1.8=40, 421=32, 737/4.8=28...(20) HA ILE 100 + HG2 ARG 123 OK 27 92 38 77 3.2-11.4 3549/1.8=23, 3.2/625=22, 421=12, ~4039=11...(16) QA GLY 121 - HG2 ARG 123 poor 18 67 28 - 4.1-7.4 HD2 PRO 75 - HG LEU 86 far 8 65 13 - 4.5-12.3 HB3 SER 111 - HG LEU 86 far 3 63 5 - 5.1-12.0 HA PRO 112 - HG LEU 86 far 1 46 3 - 5.0-14.4 HB3 SER 111 - HG LEU 386 far 0 63 0 - 6.1-81.6 HA PRO 112 - HG LEU 386 far 0 46 0 - 6.6-80.9 HA ILE 100 - HG2 ARG 423 far 0 92 0 - 6.8-87.9 QA GLY 121 - HG2 ARG 403 far 0 73 0 - 6.9-65.3 HA GLN 105 - HG2 ARG 123 far 0 60 0 - 7.0-18.2 HA PHE 92 - HG LEU 86 far 0 62 0 - 7.3-14.6 HA GLN 105 - HG LEU 86 far 0 36 0 - 7.3-17.9 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 7.3-9.3 HB3 SER 79 - HG LEU 86 far 0 65 0 - 7.3-15.3 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 7.8-12.4 HA GLN 71 - HG LEU 86 far 0 44 0 - 9.3-14.2 HA GLN 105 - HG2 ARG 403 far 0 65 0 - 9.7-86.0 Violated in 9 structures by 0.24 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.98: HA ILE 100 + HG3 ARG 103 OK 96 100 98 99 2.2-5.2 3548/1.8=64, 3551/2.5=53, 737/4.8=40, 3455/2.9=31...(19) HA ILE 100 + HG3 ARG 123 OK 55 98 73 77 3.4-12.8 3548/1.8=19, 3.2/3554=18, ~625=18, ~4039=14...(14) HA ILE 100 - HG3 ARG 423 far 0 98 0 - 6.8-89.3 HB3 SER 111 - HG3 ARG 103 far 0 93 0 - 8.8-18.5 HA PRO 112 - HG3 ARG 103 far 0 63 0 - 9.6-17.8 Violated in 8 structures by 0.10 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 10 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 103 - HG3 ARG 123 far 10 96 10 - 2.7-11.6 QD ARG 103 - HG3 ARG 423 far 2 96 3 - 4.3-69.5 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 4.8-15.5 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 5.1-8.6 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 7.4-10.9 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 7.6-14.5 HD3 PRO 97 - HG3 ARG 423 far 0 88 0 - 8.5-85.0 HD2 ARG 108 - HG3 ARG 123 far 0 78 0 - 8.6-22.4 HD2 ARG 108 - HG3 ARG 103 far 0 83 0 - 9.2-17.5 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.42 A): 2 out of 5 assignments used, quality = 0.97: HA ILE 100 + QD ARG 103 OK 94 100 98 96 1.8-4.3 3548/2.5=38, 3461=29, 3549/2.5=28, 737/3561=27...(20) HA ARG 46 + QD ARG 46 OK 52 61 100 86 2.1-4.1 4.4=47, 2.9/661=34, ~664=28, ~1961=24...(7) HA GLN 71 - QD ARG 46 far 0 55 0 - 6.0-11.6 HB3 SER 111 - QD ARG 103 far 0 93 0 - 8.7-16.0 HA PRO 112 - QD ARG 103 far 0 63 0 - 9.5-15.5 Violated in 1 structures by 0.01 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.99: HA ARG 103 + QD ARG 103 OK 99 99 100 100 2.7-4.1 445=85, 3544/2.5=67, 443/3.3=63, 3545/2.5=41...(17) HA GLU 99 + QD ARG 103 OK 36 76 78 61 3.9-7.6 3.6/3560=20, 5.3/3551=19, 2034/1614=13, 77=11...(8) HA LEU 118 - QD ARG 103 far 2 87 3 - 5.1-13.0 HA PRO 98 - QD ARG 103 far 0 95 0 - 6.1-9.5 HA LEU 118 - QD ARG 403 far 0 87 0 - 7.2-68.1 HA LEU 86 - QD ARG 46 far 0 85 0 - 9.1-17.7 Violated in 12 structures by 0.06 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 6 out of 22 assignments used, quality = 0.98: QG2 ILE 100 + HG3 ARG 123 OK 67 98 85 80 1.8-13.2 625/1.8=29, 4039/2.5=21, ~2729=19, 3.2/3549=13...(19) QD2 LEU 122 + HG3 ARG 123 OK 44 59 93 80 1.8-4.3 4039/2.5=26, 3079/5.3=22, 5.1/3563=21, 3050/1.8=15...(16) QD1 ILE 100 + HG3 ARG 123 OK 44 86 63 81 2.0-13.0 2729/2.5=43, 3484/3.7=25, 631/1.8=12, ~625=11...(13) QD1 LEU 122 + HG3 ARG 123 OK 43 61 90 78 2.2-5.6 5.1/3563=21, ~4039=14, 6.4/1232=13, 4014/8.3=11...(18) QD1 LEU 122 + HG3 ARG 103 OK 41 65 73 86 1.8-12.5 ~4008=28, 4007/2.5=25, 3556/2.9=13, 3543/2.9=11...(21) QD2 LEU 122 + HG3 ARG 103 OK 37 63 75 79 1.9-12.1 4008/2.5=32, ~4007=22, 4012/1.8=12, 3556/2.9=12...(17) QD1 ILE 100 - HG3 ARG 103 far 11 90 13 - 3.0-7.8 QQG VAL 104 - HG3 ARG 103 far 9 73 13 - 2.2-6.5 QG2 ILE 100 - HG3 ARG 103 far 5 100 5 - 4.5-6.9 QD2 LEU 118 - HG3 ARG 103 far 2 85 3 - 3.7-10.7 QQG VAL 104 - HG3 ARG 123 far 2 69 3 - 4.4-9.4 QD1 LEU 122 - HG3 ARG 403 far 2 65 3 - 2.0-58.8 QD2 LEU 122 - HG3 ARG 403 far 2 63 3 - 2.6-59.3 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 4.9-9.9 QD1 ILE 100 - HG3 ARG 423 far 0 86 0 - 5.4-55.8 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 6.1-13.8 QG2 ILE 100 - HG3 ARG 423 far 0 98 0 - 6.6-57.9 QQG VAL 104 - HG3 ARG 423 far 0 69 0 - 7.4-37.7 QD2 LEU 118 - HG3 ARG 403 far 0 85 0 - 8.0-55.8 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 8.7-12.5 QD1 LEU 122 - HG3 ARG 423 far 0 61 0 - 9.0-55.8 HB3 LEU 96 - HG3 ARG 423 far 0 69 0 - 10.0-82.0 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 7 out of 29 assignments used, quality = 0.99: QD2 LEU 122 + HG2 ARG 123 OK 63 89 88 81 1.8-5.4 4039/2.5=24, 5.1/3565=19, 3079/5.3=18, 934/3.7=16...(14) QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 103 OK 54 95 70 82 2.0-11.5 4008/2.5=42, ~4007=19, 4012=15, 4011/2.9=14...(16) QG2 ILE 100 + HG2 ARG 123 OK 52 78 85 78 1.9-12.1 625=27, 4039/2.5=19, ~2729=16, 3554/1.8=12...(18) QD1 LEU 122 + HG2 ARG 103 OK 46 96 58 84 2.0-11.9 4007/2.5=31, ~4008=24, 3556/2.9=13, 4005/3548=11...(19) QD1 LEU 122 + HG2 ARG 123 OK 25 90 35 79 2.6-6.5 5.1/3565=19, 4014/8.3=17, 4036/1.8=12, ~4039=12...(16) QD1 ILE 100 + HG2 ARG 123 OK 22 97 28 82 2.7-12.1 2729/2.5=41, 3484/3.7=23, 3.0/625=16, 631=15...(16) QD1 ILE 100 - HG2 ARG 103 far 10 100 10 - 2.5-7.5 ?HB3 LEU 73 - HG LEU 86 far 8 64 13 - 2.3-7.7 QQG VAL 104 - HG2 ARG 103 far 7 98 8 - 3.3-6.2 QG2 ILE 100 - HG2 ARG 103 far 6 85 8 - 3.8-6.7 QG2 VAL 77 - HG LEU 86 far 5 64 8 - 2.7-14.4 QD1 LEU 122 - HG2 ARG 403 far 2 96 3 - 3.3-59.2 QD2 LEU 122 - HG2 ARG 403 far 2 95 3 - 4.2-58.5 QG1 VAL 77 - HG LEU 86 far 2 44 5 - 1.9-15.0 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 4.6-10.4 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 4.8-7.9 QQG VAL 104 - HG LEU 86 far 0 61 0 - 5.5-14.8 QD2 LEU 86 - HG LEU 386 far 0 61 0 - 5.9-58.2 QG2 ILE 100 - HG2 ARG 423 far 0 78 0 - 6.3-56.7 QG1 VAL 88 - HG LEU 386 far 0 37 0 - 6.3-54.1 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 6.4-54.6 QQG VAL 104 - HG2 ARG 423 far 0 93 0 - 6.7-37.6 QD1 LEU 122 - HG2 ARG 423 far 0 90 0 - 8.1-55.6 QG1 VAL 77 - HG LEU 386 far 0 44 0 - 8.3-52.1 QD1 ILE 100 - HG LEU 86 far 0 65 0 - 8.6-18.2 QQG VAL 104 - HG LEU 386 far 0 61 0 - 8.7-30.3 QD2 LEU 122 - HG2 ARG 423 far 0 89 0 - 9.5-57.0 QQG VAL 104 - HG2 ARG 403 far 0 98 0 - 9.9-39.5 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 4 out of 17 assignments used, quality = 0.98: QD1 LEU 122 + HB3 ARG 103 OK 74 96 85 91 1.8-12.3 4007/3.3=34, ~4008=23, 2.1/4011=18, 3543/1.8=17...(23) QD2 LEU 122 + HB3 ARG 103 OK 68 95 80 90 1.9-12.4 4008/3.3=43, 4011=20, ~4007=19, 3543/1.8=16...(20) QQG VAL 104 + HB3 ARG 103 OK 65 98 70 95 3.8-5.5 3578/3.0=35, 3.2/3567=33, 5.2=28, ~3569=25...(18) QD1 ILE 100 + HB3 ARG 103 OK 32 100 45 70 2.5-7.6 2728/3.3=18, 3488/3566=15, 3543/1.8=13, 726/4.7=9...(15) QG2 ILE 100 - HB3 ARG 103 far 11 85 13 - 4.2-7.3 QD1 LEU 122 - HB3 ARG 403 far 2 96 3 - 1.8-58.7 QD2 LEU 122 - HB3 ARG 403 far 2 95 3 - 3.6-58.0 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.1-7.2 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.3-9.1 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 5.7-15.9 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 7.6-16.2 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 7.7-14.1 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 7.9-13.5 QD1 ILE 100 - HB2 ARG 424 far 0 46 0 - 8.1-50.0 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 8.5-12.1 QG1 VAL 88 - QB ARG 346 far 0 35 0 - 9.5-37.5 Violated in 5 structures by 0.09 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 2 out of 10 assignments used, quality = 0.77: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.2-2.8 2.9=100 HB3 LEU 89 + HA LEU 86 OK 27 68 43 92 3.3-7.3 1886=52, 1.8/1888=43, 1146/408=35, 1096/3.0=21...(10) HB3 LEU 86 - HA LEU 386 far 3 69 5 - 4.6-90.1 HB3 LEU 89 - HA LEU 386 far 2 68 3 - 5.0-87.2 ?HB3 LEU 73 - HA LEU 86 far 1 52 3 - 4.9-9.9 HB3 LEU 62 - HA LEU 86 far 1 45 3 - 3.6-14.8 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 5.2-13.7 HB3 LEU 62 - HA LEU 386 far 0 45 0 - 5.6-83.3 HB3 LEU 65 - HA LEU 386 far 0 62 0 - 7.2-88.9 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 9 assignments used, quality = 0.98: QB ALA 102 + HA ARG 103 OK 98 100 100 98 3.7-3.9 242/3.0=58, 5.1=45, 5.6/443=31, 727/3.6=29...(14) QB ALA 42 - HA LEU 86 far 2 68 3 - 5.1-17.9 ?HB3 LEU 73 - HA LEU 86 far 1 41 3 - 4.9-9.9 HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.1-12.8 HB3 LEU 118 - HA ARG 403 far 0 85 0 - 7.0-89.5 QB ALA 102 - HA LEU 86 far 0 69 0 - 7.4-18.3 HB3 LEU 118 - HA LEU 386 far 0 52 0 - 7.6-75.0 QB ALA 102 - HA ARG 403 far 0 100 0 - 8.9-60.6 Violated in 2 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 3 out of 24 assignments used, quality = 0.85: QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 1.6-4.1 827=99, 2.1/825=42, 3077/3.0=41, 2.1/830=31...(18) QQG VAL 104 + HA ARG 103 OK 30 90 35 96 4.3-5.0 3578=33, 726/3.6=21, 5.2/443=20, 2.3/3570=17...(26) QD1 LEU 122 + HA ARG 103 OK 29 85 53 65 3.6-10.4 4007/445=20, 3556/3.0=13, 3994/3.0=12, 3543/443=10...(14) QD2 LEU 122 - HA ARG 103 far 14 83 18 - 3.8-10.2 QG1 VAL 88 - HA LEU 86 far 5 52 10 - 2.7-7.4 QD1 ILE 100 - HA ARG 103 far 2 99 3 - 4.6-7.9 QD1 LEU 122 - HA ARG 403 far 2 85 3 - 2.6-57.5 QD2 LEU 122 - HA ARG 403 far 2 83 3 - 4.3-56.7 QG1 VAL 77 - HA LEU 86 far 0 58 0 - 4.7-16.0 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 4.8-13.7 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 5.1-10.2 QD2 LEU 86 - HA LEU 386 far 0 69 0 - 5.9-58.7 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 6.1-7.7 QQG VAL 104 - HA LEU 86 far 0 57 0 - 6.3-12.3 QG1 VAL 88 - HA LEU 386 far 0 52 0 - 6.9-56.9 QG1 VAL 77 - HA LEU 386 far 0 58 0 - 7.2-53.4 QD2 LEU 118 - HA LEU 86 far 0 38 0 - 7.2-16.7 QD2 LEU 118 - HA ARG 403 far 0 65 0 - 7.6-57.8 QQG VAL 104 - HA LEU 386 far 0 57 0 - 8.1-32.8 QD2 LEU 118 - HA LEU 386 far 0 38 0 - 8.2-46.9 QD1 ILE 100 - HA LEU 86 far 0 66 0 - 9.0-16.2 QG2 VAL 77 - HA LEU 386 far 0 69 0 - 9.3-55.6 Violated in 10 structures by 0.13 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 2 out of 6 assignments used, quality = 1.00: H ARG 103 + QD ARG 103 OK 97 97 100 100 1.9-4.6 3.0/445=67, 3566/3.3=63, 3562/2.5=61, 3568/3.3=54...(29) H ILE 100 + QD ARG 103 OK 85 100 88 98 4.2-6.7 3.0/3551=49, ~3548=28, 4.0/1614=26, 4.0/3459=22...(20) HZ2 TRP 72 - QD ARG 46 far 2 97 3 - 5.2-13.5 H TRP 72 - QD ARG 46 far 2 75 3 - 5.4-10.7 QE PHE 47 - QD ARG 46 far 0 97 0 - 6.0-9.4 H GLU 67 - QD ARG 46 far 0 75 0 - 6.2-11.7 Violated in 1 structures by 0.01 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.44 A): 1 out of 8 assignments used, quality = 0.97: H VAL 104 + QD ARG 103 OK 97 97 100 100 3.0-4.8 729=79, 3569/3.3=66, 3.6/445=64, 3567/3.3=52...(20) H ARG 124 - QD ARG 103 far 11 71 15 - 3.4-12.9 H LEU 73 - QD ARG 46 far 2 87 3 - 5.4-12.6 H GLY 121 - QD ARG 103 far 0 97 0 - 6.4-13.1 H GLU 41 - QD ARG 46 far 0 88 0 - 6.6-9.6 H GLY 121 - QD ARG 403 far 0 97 0 - 7.0-67.3 H ARG 70 - QD ARG 46 far 0 87 0 - 7.1-10.8 H ARG 124 - QD ARG 403 far 0 71 0 - 8.2-66.5 Violated in 7 structures by 0.07 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.85: H ARG 103 + HG3 ARG 103 OK 85 85 100 100 1.6-4.3 3.0/3544=65, 5.0=46, 3566/2.9=45, 235/1.8=40...(21) H ILE 100 - HG3 ARG 123 poor 14 89 28 56 4.8-14.4 3.0/3549=19, 4.0/3554=12, ~3548=9, 4.0/4037=7...(10) H ILE 100 - HG3 ARG 103 far 7 93 8 - 4.6-7.9 H ARG 103 - HG3 ARG 123 far 0 81 0 - 6.0-12.5 H ARG 103 - HG3 ARG 423 far 0 81 0 - 7.9-86.9 H ILE 100 - HG3 ARG 423 far 0 89 0 - 9.0-88.6 Violated in 17 structures by 0.22 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.8-4.0 3565/1.8=79, 3.0/1232=73, 5.0=55, 612/2.5=54...(19) H ARG 123 - HG3 ARG 103 far 2 97 3 - 5.4-12.5 H ARG 123 - HG3 ARG 403 far 0 97 0 - 6.0-87.9 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.1-10.5 H LEU 118 - HG3 ARG 103 far 0 87 0 - 8.1-13.4 Violated in 0 structures by 0.00 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 3 out of 11 assignments used, quality = 0.95: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 2.1-3.6 3562/1.8=68, 4.0/448=51, 5.0=50, 3566/2.9=47...(21) HZ2 TRP 72 + HG LEU 86 OK 49 60 83 99 1.8-6.2 194/2.1=49, 191/3.0=48, 193/2.1=48, 138/3.7=39...(17) HH2 TRP 72 + HG LEU 86 OK 35 44 83 96 2.1-7.2 ~3081=34, ~194=29, ~193=29, ~191=26...(15) H ILE 100 - HG2 ARG 123 poor 19 87 38 58 4.4-13.0 4.0/625=19, 3.0/3548=14, ~3549=13, 3562/1.8=11...(9) H ILE 100 - HG2 ARG 103 far 14 93 15 - 4.9-7.5 QE PHE 47 - HG LEU 86 far 3 63 5 - 4.7-10.7 H ARG 103 - HG2 ARG 123 far 0 78 0 - 5.5-14.1 H ARG 103 - HG2 ARG 423 far 0 78 0 - 8.0-86.1 HH2 TRP 72 - HG LEU 386 far 0 44 0 - 8.4-89.2 H ILE 100 - HG2 ARG 423 far 0 87 0 - 9.3-87.2 H GLU 67 - HG LEU 86 far 0 58 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 9 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 1.8-4.1 4043/1.8=73, 3.0/4034=63, 612/2.5=50, 5.0=50...(19) H ARG 123 - HG2 ARG 103 far 0 97 0 - 6.1-12.1 H GLU 114 - HG LEU 386 far 0 56 0 - 7.1-78.3 H GLU 114 - HG LEU 86 far 0 56 0 - 7.2-16.2 H ARG 123 - HG2 ARG 403 far 0 97 0 - 7.6-86.9 H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.7-10.9 H LEU 118 - HG LEU 386 far 0 50 0 - 8.3-72.8 H LEU 118 - HG2 ARG 103 far 0 87 0 - 8.3-13.7 H ALA 61 - HG2 ARG 123 far 0 62 0 - 9.9-17.6 Violated in 1 structures by 0.02 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 7 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.7 4.0=78, 3568/1.8=64, ~443=39, 486/4.7=38...(25) H ILE 100 - HB3 ARG 103 far 7 100 8 - 4.4-8.2 QE PHE 47 - QB ARG 46 far 1 56 3 - 4.9-7.5 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 6.5-11.7 H GLU 67 - QB ARG 46 far 0 29 0 - 6.5-10.1 H TRP 72 - QB ARG 46 far 0 55 0 - 6.8-10.7 H ILE 100 - HB2 ARG 124 far 0 45 0 - 7.4-18.1 Violated in 1 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 96 97 100 100 2.8-4.2 3569/1.8=75, 4.7=62, 486/3566=59, 3561/3.3=47...(20) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.3-4.0 4.0=95, 1338/1.8=50, 1339/2.5=46, ~573=33...(11) H GLY 121 - HB2 ARG 124 far 0 41 0 - 5.5-10.4 H GLY 121 - HB3 ARG 403 far 0 97 0 - 6.2-89.7 H ARG 124 - HB3 ARG 103 far 0 71 0 - 6.3-12.8 H GLU 41 - QB ARG 46 far 0 53 0 - 6.9-9.4 H GLY 121 - HB3 ARG 103 far 0 97 0 - 7.4-12.2 H ARG 70 - QB ARG 46 far 0 52 0 - 7.5-10.5 H LEU 73 - QB ARG 46 far 0 52 0 - 7.6-12.5 H ARG 124 - HB3 ARG 403 far 0 71 0 - 7.9-85.1 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.6 4.0=72, 3566/1.8=70, 3.0/443=66, 486/3569=44...(26) H ILE 100 - HB2 ARG 103 poor 18 100 23 81 4.5-7.1 3560/3.3=18, ~3548=16, 3.0/3455=14, ~3549=13...(16) Violated in 1 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 5 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 100 2.0-3.8 3.6/443=66, 4.7=63, 3567/1.8=60, 486/4.0=55...(21) H ARG 124 - HB2 ARG 103 far 0 71 0 - 5.5-13.3 H GLY 121 - HB2 ARG 103 far 0 97 0 - 7.0-12.8 H GLY 121 - HB2 ARG 403 far 0 97 0 - 7.3-88.5 H ARG 124 - HB2 ARG 403 far 0 71 0 - 9.5-85.0 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 6 assignments used, quality = 0.95: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.6-4.9 5.3=78, 3578/2.3=71, 3.0/3572=62, ~486=49...(21) HA LEU 118 + HA VAL 104 OK 33 73 45 99 5.1-9.1 3.9/3941=73, 3.0/3586=69, 3.9/3938=62, ~3593=26...(10) HA LEU 118 - HA VAL 404 far 4 73 5 - 5.0-87.5 HA PRO 98 - HA VAL 104 far 0 99 0 - 8.8-10.9 HA GLU 99 - HA VAL 104 far 0 89 0 - 8.9-10.7 HA LEU 86 - HA VAL 104 far 0 78 0 - 9.4-18.2 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 3 out of 6 assignments used, quality = 0.97: HE22 GLN 107 + HA VAL 104 OK 95 100 95 100 1.9-7.8 488=100, 1.7/489=97, 2.3/3588=88, 512/3.6=69...(16) HZ PHE 92 + HA VAL 104 OK 25 99 28 92 5.1-8.2 ~3580=58, 182/3590=55, 3919/3941=22, 3914/3938=21...(6) QD PHE 92 + HA VAL 104 OK 21 87 28 90 5.0-8.1 ~3580=58, 148/3590=53, 153/1751=15, 3919/3941=15...(7) HE22 GLN 59 - HA VAL 104 far 0 93 0 - 7.9-14.3 HE22 GLN 107 - HA VAL 404 far 0 100 0 - 8.2-88.8 HE22 GLN 59 - HA VAL 404 far 0 93 0 - 9.5-89.9 Violated in 0 structures by 0.00 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 4.8-5.3 486/3.0=97, 495/3.6=76, 6.0=63, 3.0/3570=54...(20) H ILE 100 - HA VAL 104 far 0 100 0 - 7.3-8.5 HZ2 TRP 72 - HA VAL 104 far 0 100 0 - 9.2-23.0 Violated in 3 structures by 0.01 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 6 assignments used, quality = 0.99: HE21 GLN 107 + HA VAL 104 OK 95 100 95 100 1.8-7.9 489=100, 1.7/488=81, 2.3/3588=69, 1239/3586=40...(16) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.1-4.8 528=68, 1235/2.3=49, 4.4/3588=47, 509/3.6=40...(11) H SER 111 - HA VAL 104 far 8 60 13 - 5.0-11.2 HE21 GLN 107 - HA VAL 404 far 0 100 0 - 8.2-87.8 H SER 111 - HA VAL 404 far 0 60 0 - 8.5-85.7 H GLN 107 - HA VAL 404 far 0 81 0 - 9.3-91.1 Violated in 1 structures by 0.04 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.7-2.9 3.0=100 H GLY 121 - HA VAL 404 far 2 97 3 - 5.1-87.5 H GLY 121 - HA VAL 104 far 0 97 0 - 6.8-10.6 H ARG 124 - HA VAL 104 far 0 71 0 - 8.9-13.7 H ARG 124 - HA VAL 404 far 0 71 0 - 9.2-82.6 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 3.3-3.5 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 6 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.1-3.6 728=97, 494/3577=47, 726/1.9=41, 738/3598=34...(15) H GLY 121 - HB VAL 104 far 0 97 0 - 5.6-11.0 H GLY 121 - HB VAL 404 far 0 97 0 - 6.4-84.7 H VAL 104 - HB3 PRO 98 far 0 68 0 - 8.5-10.5 H ARG 124 - HB VAL 104 far 0 71 0 - 8.7-13.9 H ARG 124 - HB3 PRO 98 far 0 45 0 - 9.4-18.8 Violated in 1 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 2.5-4.2 637/728=75, 4.4=70, 1219/1.9=63, 516/3598=40...(16) H GLN 105 - HB3 PRO 98 far 0 74 0 - 9.5-11.3 Violated in 11 structures by 0.12 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 3.90 A): 2 out of 8 assignments used, quality = 0.95: HA ARG 103 + QQG VAL 104 OK 93 93 100 100 4.3-5.0 4.5=65, 443/5.2=34, 3570/2.3=34, 3.6/726=31...(26) HA LEU 118 + QQG VAL 104 OK 26 73 50 71 3.7-7.3 3.0/3593=32, ~3586=27, 3.0/3595=18, 3570/2.3=12...(10) HA PRO 98 - QQG VAL 104 far 2 99 3 - 5.2-7.5 HA LEU 118 - QQG VAL 404 far 2 73 3 - 4.5-37.7 HA GLU 99 - QQG VAL 104 far 0 89 0 - 5.6-7.7 HA LEU 86 - QQG VAL 104 far 0 78 0 - 6.3-12.3 HA GLU 76 - QQG VAL 104 far 0 71 0 - 7.3-20.8 HA LEU 86 - QQG VAL 404 far 0 78 0 - 8.1-32.8 Violated in 19 structures by 0.44 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 3 out of 7 assignments used, quality = 1.00: QD PHE 92 + QQG VAL 104 OK 96 98 100 98 1.8-4.2 148/3591=76, 2.2/3580=69, 153/3592=53, 1687/1681=20...(10) H LEU 96 + QQG VAL 104 OK 89 99 93 98 4.2-6.2 1188/3591=79, 1189/3592=61, 1183/3596=44, 462/3597=37...(8) HE22 GLN 107 + QQG VAL 104 OK 62 65 95 99 1.7-6.3 ~489=58, 488/2.3=51, ~3588=48, ~1238=37...(15) HE22 GLN 59 - QQG VAL 104 far 2 95 3 - 3.5-9.5 HE22 GLN 107 - QQG VAL 404 far 0 65 0 - 6.2-38.7 HE22 GLN 59 - QQG VAL 404 far 0 95 0 - 7.8-41.8 QD PHE 92 - QQG VAL 404 far 0 98 0 - 8.2-22.7 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 6 assignments used, quality = 0.98: QE PHE 92 + QQG VAL 104 OK 98 100 100 98 1.7-3.9 165/3591=84, 167/3592=65, 2.2/3579=31, 1688/1681=22...(8) QE PHE 92 - QQG VAL 404 far 0 100 0 - 7.0-24.1 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 8.0-16.2 QD PHE 50 - QQG VAL 404 far 0 60 0 - 8.1-20.2 QD PHE 50 - QQG VAL 104 far 0 60 0 - 8.2-12.7 HD2 HIS 51 - QQG VAL 404 far 0 90 0 - 9.2-37.3 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 5 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.6-2.6 3.5=100 H GLU 60 - QQG VAL 104 far 0 100 0 - 7.8-10.3 H GLU 60 - QQG VAL 404 far 0 100 0 - 8.5-40.5 H GLN 105 - QQG VAL 404 far 0 100 0 - 9.0-41.0 H CYS 69 - QQG VAL 104 far 0 98 0 - 9.3-16.2 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 9 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.7-2.8 3.2=100 H ALA 115 - QQG VAL 104 poor 15 81 53 37 2.4-7.1 2.9/1681=14, 543/1272=14, ~1684=4, 3356/3591=4...(7) H GLY 121 - QQG VAL 104 far 2 100 3 - 4.5-7.8 H ALA 115 - QQG VAL 404 far 2 81 3 - 4.4-40.2 H GLY 121 - QQG VAL 404 far 0 100 0 - 5.7-37.7 H GLY 128 - QQG VAL 404 far 0 63 0 - 6.6-26.7 H GLY 128 - QQG VAL 104 far 0 63 0 - 8.0-16.9 H LEU 73 - QQG VAL 104 far 0 73 0 - 8.7-17.1 H ARG 70 - QQG VAL 104 far 0 99 0 - 8.9-16.9 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 8 assignments used, quality = 1.00: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.1-4.4 486/3.2=86, 495/3.5=66, 5.4=63, 3572/2.3=62...(27) H ILE 100 + QQG VAL 104 OK 97 100 100 98 3.9-5.8 ~737=36, 234/3591=31, 6.2/3597=27, 284/3592=27...(21) HZ2 TRP 72 - QQG VAL 104 far 2 100 3 - 6.0-15.5 QE PHE 47 - QQG VAL 104 far 0 100 0 - 7.1-12.4 QE PHE 47 - QQG VAL 404 far 0 100 0 - 7.6-17.8 HZ2 TRP 72 - QQG VAL 404 far 0 100 0 - 7.8-28.1 H GLU 67 - QQG VAL 104 far 0 81 0 - 8.8-15.4 H TRP 72 - QQG VAL 104 far 0 81 0 - 8.9-19.0 Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 3 out of 6 assignments used, quality = 1.00: H GLN 107 + QQG VAL 104 OK 95 96 100 100 3.3-4.5 528/2.3=86, 509/3.5=59, 1235=48, 490/5.6=48...(13) HE21 GLN 107 + QQG VAL 104 OK 93 96 98 100 1.7-6.4 489/2.3=83, ~488=64, ~3588=55, 1238/1.9=51...(17) H SER 111 + QQG VAL 104 OK 42 83 83 61 2.2-8.8 7.6/1272=26, 554/3634=20, 1263/1681=15, 566/3582=7...(9) HE21 GLN 107 - QQG VAL 404 far 2 96 3 - 5.9-38.0 H GLN 107 - QQG VAL 404 far 0 96 0 - 6.8-41.4 H SER 111 - QQG VAL 404 far 0 83 0 - 6.9-39.4 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.20 A): 0 out of 2 assignments used, quality = 0.00: H LEU 122 - QQG VAL 104 lone 14 89 78 20 4.1-8.7 616/3946=6, 2.5/3609=5, 3986/569=5, 617/1322=4 H LEU 122 - QQG VAL 404 far 2 89 3 - 6.5-36.8 Violated in 15 structures by 0.81 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.82: HB3 LEU 118 + HA VAL 104 OK 82 100 83 99 2.6-11.2 3.1/3941=80, 3.1/3938=68, 1239/489=48, 3593/2.3=37...(12) HB3 LEU 118 - HA VAL 404 far 5 100 5 - 2.9-88.9 QB ALA 102 - HA VAL 104 far 0 83 0 - 6.4-6.9 Violated in 8 structures by 0.67 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 6 assignments used, quality = 0.00: QG GLU 99 + HA VAL 104 far 0 99 0 - 7.4-9.6 HB2 PRO 126 + HA VAL 104 far 0 83 0 - 8.2-20.9 QG GLU 125 + HA VAL 104 far 0 63 0 - 8.5-15.2 HB2 PRO 126 + HA VAL 404 far 0 83 0 - 9.3-75.3 HB VAL 88 + HA VAL 104 far 0 98 0 - 9.5-16.9 HB2 LEU 87 + HA VAL 104 far 0 100 0 - 9.9-20.1 Violated in 20 structures by 4.05 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.95: QG GLN 107 + HA VAL 104 OK 95 100 95 100 1.7-8.2 2.3/489=78, 2.3/488=76, 3936/3941=69, 3934/3938=58...(11) QG GLN 107 - HA VAL 404 far 2 100 3 - 5.8-69.7 HG2 GLU 81 - HA VAL 104 far 0 83 0 - 7.4-24.5 QG GLN 82 - HA VAL 104 far 0 99 0 - 8.1-20.9 HG2 GLU 113 - HA VAL 104 far 0 63 0 - 9.1-14.9 Violated in 3 structures by 0.25 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 1.8-5.1 3591/1.9=93, 725/728=50, ~3592=44, 3500/3598=40...(14) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 5.8-9.1 Violated in 2 structures by 0.06 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA VAL 104 OK 100 100 100 100 4.1-6.3 3591/2.3=100, 3589/3.0=87, 725/3.0=78, 1220/3.6=69...(16) Violated in 8 structures by 0.14 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 96 + QQG VAL 104 OK 96 100 100 96 1.5-2.7 3589/1.9=42, 2.1/3592=37, 725/3.2=26, 1220/3.5=23...(26) QD1 LEU 96 - QQG VAL 404 far 0 100 0 - 7.9-16.5 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 1.6-3.4 2.1/3591=94, ~3589=52, 167/3580=39, ~3590=34...(24) QD2 LEU 96 - QQG VAL 404 far 0 100 0 - 7.4-18.3 Violated in 0 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 2 out of 8 assignments used, quality = 0.82: QB ALA 102 + QQG VAL 104 OK 61 100 65 95 4.2-5.5 2.1/1586=32, 3558/4.5=29, 1218/3.5=28, 727/3.2=24...(22) HB3 LEU 118 + QQG VAL 104 OK 54 92 75 78 2.3-8.2 3586/2.3=28, ~3941=21, ~3938=20, 1.8/3595=19...(13) HB3 LEU 118 - QQG VAL 404 far 5 92 5 - 3.0-38.7 QB ALA 55 - QQG VAL 104 far 0 87 0 - 6.5-11.6 HG3 ARG 78 - QQG VAL 104 far 0 63 0 - 8.0-19.7 QB ALA 102 - QQG VAL 404 far 0 100 0 - 8.9-18.6 QB ALA 42 - QQG VAL 104 far 0 99 0 - 9.5-19.7 Violated in 16 structures by 0.40 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 3 out of 18 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB3 GLN 101 + QQG VAL 104 OK 60 90 78 86 2.7-5.4 3.0/3597=22, 3.0/3596=22, 3513/3591=17, ~3598=14...(21) HB2 ARG 103 + QQG VAL 104 OK 27 60 58 78 3.0-5.2 3.0/3578=21, 3569/3.2=15, 5.2=14, 1.8/3556=12...(18) HB2 PRO 109 - QQG VAL 104 poor 15 73 20 - 2.3-8.0 HB2 PRO 109 - QQG VAL 404 far 2 73 3 - 4.1-41.7 QB ARG 123 - QQG VAL 104 far 0 99 0 - 5.3-9.3 QG PRO 75 - QQG VAL 104 far 0 83 0 - 5.7-16.7 HB3 GLU 81 - QQG VAL 104 far 0 65 0 - 6.3-17.7 QB GLU 76 - QQG VAL 104 far 0 73 0 - 7.0-19.2 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.1-9.2 QG PRO 75 - QQG VAL 404 far 0 83 0 - 7.3-18.4 HB3 PRO 126 - QQG VAL 404 far 0 92 0 - 7.4-27.6 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 7.6-15.9 QB ARG 123 - QQG VAL 404 far 0 99 0 - 7.7-21.7 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 7.9-14.0 QB ARG 70 - QQG VAL 104 far 0 96 0 - 7.9-16.1 HB2 LEU 65 - QQG VAL 404 far 0 83 0 - 8.7-35.1 HB VAL 104 - QQG VAL 404 far 0 100 0 - 9.5-40.4 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 2 out of 23 assignments used, quality = 0.98: QB GLN 105 + QQG VAL 104 OK 96 99 100 97 2.7-4.1 2.5/3601=51, 3600=50, 1216/3.5=47, 3604/3.2=33...(14) HB2 LEU 118 + QQG VAL 104 OK 37 85 58 76 1.8-7.6 1.8/3593=31, ~3586=23, ~3941=19, ~3938=18...(13) HG2 PRO 109 - QQG VAL 104 poor 14 100 63 22 1.7-8.0 2.3/3597=15, 1685/1681=3, 538/3593=3, 1282/3582=1 HG3 PRO 97 - QQG VAL 104 far 10 100 10 - 3.8-6.5 QB GLU 114 - QQG VAL 104 far 5 96 5 - 3.2-6.8 HB2 LEU 118 - QQG VAL 404 far 4 85 5 - 2.4-38.2 HB3 PRO 58 - QQG VAL 104 far 3 65 5 - 4.4-6.6 HG2 PRO 109 - QQG VAL 404 far 2 100 3 - 4.3-40.2 HB2 PRO 112 - QQG VAL 104 far 2 100 3 - 4.5-9.8 QB GLU 85 - QQG VAL 104 far 2 81 3 - 4.2-10.7 HB3 PRO 58 - QQG VAL 404 far 2 65 3 - 4.2-40.3 QB GLN 59 - QQG VAL 104 far 0 99 0 - 5.5-9.0 QB GLU 114 - QQG VAL 404 far 0 96 0 - 5.7-25.7 QB PRO 75 - QQG VAL 104 far 0 95 0 - 6.0-16.7 QB GLN 105 - QQG VAL 404 far 0 99 0 - 6.3-24.8 QB GLU 67 - QQG VAL 104 far 0 83 0 - 6.9-15.5 QB GLN 59 - QQG VAL 404 far 0 99 0 - 7.2-25.2 QB GLU 85 - QQG VAL 404 far 0 81 0 - 7.3-21.0 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 7.4-9.4 QB PRO 75 - QQG VAL 404 far 0 95 0 - 8.3-19.0 HB2 PRO 112 - QQG VAL 404 far 0 100 0 - 8.7-36.2 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 9.2-11.6 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 9.9-41.3 Violated in 12 structures by 0.17 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 11 assignments used, quality = 0.92: HG2 GLN 101 + QQG VAL 104 OK 92 100 95 97 2.3-5.8 3324/3591=43, 3.8/3597=40, 3504=32, 3.0/3594=26...(21) HB2 PRO 58 - QQG VAL 104 poor 17 73 55 43 4.5-6.3 156/3580=29, 3324/3591=13, 8260/3579=4, 2168/237=2 HG2 GLU 114 - QQG VAL 104 poor 16 81 20 - 3.0-8.6 HB2 PRO 58 - QQG VAL 404 far 2 73 3 - 3.4-40.9 HG2 GLU 85 - QQG VAL 104 far 0 81 0 - 5.8-13.0 HG2 GLU 67 - QQG VAL 104 far 0 100 0 - 6.4-15.6 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 6.8-9.2 HG2 GLU 76 - QQG VAL 104 far 0 87 0 - 7.0-20.5 HG2 GLU 114 - QQG VAL 404 far 0 81 0 - 8.0-42.1 HG2 GLU 85 - QQG VAL 404 far 0 81 0 - 9.0-34.2 HG3 GLU 60 - QQG VAL 104 far 0 92 0 - 9.9-12.8 Violated in 12 structures by 0.28 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.91: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.6-3.6 3598/1.9=56, 738/3.2=46, 3500/3591=44, 516/3.5=39...(28) HD3 PRO 109 + QQG VAL 104 OK 33 83 70 58 1.6-6.0 3.8/3634=42, 529/1235=10, 3671/1681=7, 2.3/3595=7...(7) HD3 PRO 109 - QQG VAL 404 far 0 83 0 - 5.6-41.9 Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.86: HA GLN 101 + HB VAL 104 OK 86 87 100 99 2.0-4.6 738/728=66, 3597/1.9=63, 516/3577=48, 3500/3589=46...(14) HD3 PRO 109 - HB VAL 104 far 6 83 8 - 3.2-9.3 HD3 PRO 109 - HB VAL 404 far 0 83 0 - 6.0-89.9 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 6.8-8.6 Violated in 4 structures by 0.05 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 3 out of 27 assignments used, quality = 0.75: QD1 LEU 93 + QG GLN 105 OK 49 68 78 92 1.7-5.6 1224/2.3=40, 1230/2.3=29, 3279/460=28, 3273=25...(10) HB3 LEU 96 + HG2 GLN 101 OK 35 62 58 97 1.9-6.8 3335/3.8=23, ~4092=23, 1208/3.5=19, 1.8/3337=16...(24) QG2 ILE 100 + HG2 GLN 101 OK 24 64 43 89 3.1-6.6 1677/4.9=25, 1609/3324=16, 1675/3.5=14, ~4090=12...(24) QD1 ILE 100 - HG2 GLN 101 poor 20 34 68 87 2.5-6.5 2725/3.0=22, ~4090=16, 3512/3.0=16, 2725/1.8=15...(23) QD1 LEU 93 - HG2 GLN 101 poor 8 39 20 - 3.5-8.4 HB3 LEU 96 - QG GLN 105 far 2 97 3 - 4.1-10.1 QD1 ILE 100 - QG GLN 105 far 2 60 3 - 4.8-8.5 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 5.3-9.0 QD2 LEU 86 - QG GLN 105 far 0 85 0 - 5.4-15.0 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 5.6-12.6 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 5.7-9.6 QG2 ILE 100 - QG GLN 405 far 0 98 0 - 5.7-36.2 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 5.9-9.5 QD1 LEU 118 - QG GLN 405 far 0 76 0 - 6.4-37.8 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.4-13.6 QD2 LEU 86 - HG2 GLN 101 far 0 51 0 - 6.4-17.0 QD2 LEU 118 - QG GLN 405 far 0 99 0 - 6.5-37.1 QD1 ILE 100 - QG GLN 405 far 0 60 0 - 6.9-37.8 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 7.1-11.9 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 7.5-13.1 QD1 LEU 118 - HG2 GLN 401 far 0 44 0 - 7.9-55.7 QG2 VAL 77 - QG GLN 105 far 0 76 0 - 8.2-21.7 QG1 VAL 77 - QG GLN 105 far 0 99 0 - 8.5-22.5 QD1 LEU 93 - QG GLN 405 far 0 68 0 - 8.6-40.1 HB3 LEU 96 - QG GLN 405 far 0 97 0 - 9.3-68.8 QD2 LEU 118 - HG2 GLN 401 far 0 66 0 - 9.6-53.6 Violated in 6 structures by 0.10 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 15 assignments used, quality = 0.57: QQG VAL 104 + QB GLN 105 OK 57 60 100 95 2.7-4.1 3.5/1216=52, 4.7=39, 3.2/3604=38, ~3577=24...(13) QD1 ILE 100 - QB GLN 105 far 6 81 8 - 4.6-8.2 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 5.0-10.9 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 5.4-9.8 QG1 VAL 88 - QB GLN 105 far 0 99 0 - 5.6-13.2 QD2 LEU 86 - QB GLN 105 far 0 97 0 - 5.9-15.5 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.0-8.9 QD2 LEU 118 - QB GLN 405 far 0 93 0 - 6.1-37.9 QG2 ILE 100 - QB GLN 405 far 0 100 0 - 6.2-37.3 QQG VAL 104 - QB GLN 405 far 0 60 0 - 6.3-24.8 QD1 ILE 100 - QB GLN 405 far 0 81 0 - 6.9-38.6 QG1 VAL 77 - QB GLN 105 far 0 100 0 - 7.9-23.6 QG2 VAL 77 - QB GLN 105 far 0 92 0 - 8.3-22.1 QG1 VAL 77 - QB GLN 405 far 0 100 0 - 9.7-37.2 QG2 VAL 77 - QB GLN 405 far 0 92 0 - 9.8-35.0 Violated in 12 structures by 0.17 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 14 assignments used, quality = 0.97: QQG VAL 104 + HA GLN 105 OK 97 100 100 97 2.6-3.3 3595/2.5=44, 4.7=43, 1219/3.0=42, ~3577=29...(14) QD1 ILE 100 - HA GLN 105 far 2 98 3 - 4.9-8.7 QD2 LEU 86 - HA GLN 105 far 0 85 0 - 5.3-15.7 QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.8-11.3 QD1 LEU 122 - HA GLN 405 far 0 100 0 - 5.9-54.1 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 6.2-9.8 QG2 ILE 100 - HA GLN 405 far 0 60 0 - 6.7-54.5 QQG VAL 104 - HA GLN 405 far 0 100 0 - 7.2-40.7 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 7.4-12.2 QG2 VAL 77 - HA GLN 105 far 0 92 0 - 7.9-22.9 QD2 LEU 122 - HA GLN 405 far 0 100 0 - 8.3-52.3 QD1 ILE 100 - HA GLN 405 far 0 98 0 - 8.5-56.2 QG2 VAL 77 - HA GLN 405 far 0 92 0 - 9.5-50.2 QD2 LEU 86 - HA GLN 405 far 0 85 0 - 10.0-49.4 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 2 assignments used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.6-2.9 3.0=100 H GLN 105 - HA GLN 405 far 0 100 0 - 8.7-89.3 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 2 assignments used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.0-2.6 3.2=100 H GLN 105 - QB GLN 405 far 0 99 0 - 7.1-69.4 Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.24 A): 1 out of 6 assignments used, quality = 0.88: H VAL 104 + QB GLN 105 OK 88 89 100 99 4.1-5.1 494/1216=79, 3.2/3600=72, 6.0=34, ~3601=34...(12) H GLY 121 - QB GLN 105 far 2 89 3 - 4.6-14.0 H ARG 124 - QB GLN 105 far 0 85 0 - 6.5-16.4 H LEU 73 - QB GLN 105 far 0 98 0 - 7.7-23.1 H VAL 104 - QB GLN 405 far 0 89 0 - 8.4-67.8 H GLY 121 - QB GLN 405 far 0 89 0 - 8.8-63.2 Violated in 19 structures by 0.39 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 1.8-4.0 1215=97, 1216/2.1=85, 3.0/460=64, ~517=22...(14) H GLN 105 - HG2 GLN 101 far 11 65 18 - 4.2-7.1 H GLU 60 - HG2 GLN 101 far 0 66 0 - 8.8-16.2 H GLU 60 - QG GLN 105 far 0 99 0 - 8.8-18.1 H GLN 105 - QG GLN 405 far 0 99 0 - 8.9-67.9 Violated in 4 structures by 0.04 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 1 out of 15 assignments used, quality = 0.85: QG GLN 105 + QA GLY 106 OK 85 87 100 98 2.7-5.5 5.5=72, 1215/5.2=58, 460/4.5=53, 2.1/461=29...(7) QG GLN 105 - QA GLY 406 far 4 87 5 - 5.3-48.5 HG2 GLU 85 - QA GLY 106 far 2 99 3 - 5.6-17.9 HG2 GLU 114 - QA GLY 106 far 2 99 3 - 6.5-12.1 QG GLN 105 - QA GLY 121 far 1 55 3 - 6.4-13.9 HG2 GLU 114 - QA GLY 421 far 0 67 0 - 6.9-63.6 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 7.3-9.9 HG2 GLN 101 - QA GLY 421 far 0 67 0 - 7.6-59.9 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 7.8-11.1 HG2 GLU 114 - QA GLY 121 far 0 67 0 - 8.4-13.0 HB2 PRO 58 - QA GLY 406 far 0 97 0 - 8.5-69.4 HG2 GLU 76 - QA GLY 106 far 0 100 0 - 8.9-29.1 HG2 GLN 101 - QA GLY 406 far 0 99 0 - 9.3-69.6 QG GLN 105 - QA GLY 421 far 0 55 0 - 9.6-42.7 HB2 PRO 98 - QA GLY 421 far 0 56 0 - 10.0-62.3 Violated in 12 structures by 0.21 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 2 out of 28 assignments used, quality = 0.85: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.6-5.3 4003=99, 1324/2.5=94, 563/4.4=70, ~3995=67...(21) HG LEU 118 + QA GLY 121 OK 53 69 85 91 5.8-7.0 1318/2.5=38, 3943/7.0=30, ~3909=30, ~3907=27...(9) HB3 ARG 103 - QA GLY 106 poor 20 73 80 34 4.8-7.2 5.2/3609=13, 3567/8.1=13, 8.2/461=6, 7.6/514=6 HB VAL 104 - QA GLY 106 far 9 71 13 - 5.8-7.3 HB2 ARG 74 - QA GLY 106 far 4 85 5 - 4.6-28.0 HB3 GLU 125 - QA GLY 121 lone 4 69 48 13 2.5-9.0 1337/8.2=11, 563/4.4=2 HG LEU 118 - QA GLY 406 far 2 99 3 - 3.2-70.5 HB3 GLU 81 - QA GLY 106 far 2 100 3 - 5.5-21.3 HG LEU 122 - QA GLY 406 far 2 99 3 - 4.8-67.2 HG LEU 118 - QA GLY 106 far 2 99 3 - 4.9-10.3 HB3 GLN 101 - QA GLY 106 far 2 97 3 - 5.9-10.0 HB VAL 104 - QA GLY 421 far 1 43 3 - 6.1-62.5 HB VAL 104 - QA GLY 121 far 1 43 3 - 6.2-11.7 HB3 GLU 113 - QA GLY 421 far 0 48 0 - 6.6-60.7 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 6.6-12.9 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 7.0-12.2 HB3 ARG 103 - QA GLY 421 far 0 44 0 - 7.1-66.9 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 7.8-17.8 HG LEU 122 - QA GLY 106 far 0 99 0 - 7.9-12.0 HB2 ARG 74 - QA GLY 406 far 0 85 0 - 8.1-55.3 HB3 GLU 113 - QA GLY 106 far 0 78 0 - 8.3-15.6 HG LEU 118 - QA GLY 421 far 0 69 0 - 8.5-64.4 HB3 ARG 103 - QA GLY 406 far 0 73 0 - 8.6-67.6 HB2 LEU 93 - QA GLY 421 far 0 65 0 - 9.0-56.3 HB VAL 104 - QA GLY 406 far 0 71 0 - 9.0-70.3 HB3 GLN 101 - QA GLY 421 far 0 65 0 - 9.2-60.2 HB3 GLN 101 - QA GLY 406 far 0 97 0 - 9.5-68.9 HB3 GLU 125 - QA GLY 406 far 0 100 0 - 9.7-60.3 Violated in 1 structures by 0.02 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.33 A): 1 out of 12 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.4-5.6 5.2=100 QG ARG 74 - QA GLY 106 far 7 100 8 - 3.8-25.7 HB3 LEU 122 - QA GLY 106 far 4 78 5 - 6.7-12.9 HB3 LEU 122 - QA GLY 406 far 2 78 3 - 3.9-65.5 HG12 ILE 100 - QA GLY 421 far 2 61 3 - 3.9-62.9 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 7.0-15.4 QG ARG 74 - QA GLY 406 far 0 100 0 - 7.4-37.6 HG12 ILE 100 - QA GLY 106 far 0 93 0 - 8.9-11.5 QG ARG 48 - QA GLY 421 far 0 39 0 - 9.1-32.4 QG ARG 48 - QA GLY 406 far 0 65 0 - 9.6-38.7 QB ALA 95 - QA GLY 106 far 0 81 0 - 9.8-13.8 Violated in 20 structures by 0.22 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 6 out of 28 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.1-5.2 5.9=68, 3601/4.5=67, 1235/2.6=61, ~528=59...(15) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 3.7-5.4 3995/2.5=93, 2.1/4003=91, 5.6=80, ~1324=79...(26) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 3.9-5.7 2.1/4003=91, 3991/2.5=88, 5.6=80, ~1324=79...(26) QD1 ILE 100 + QA GLY 121 OK 33 70 55 86 5.1-13.2 2730/7.0=34, 3484/7.2=32, 2729/8.1=26, ~1675=21...(14) QQG VAL 104 + QA GLY 121 OK 22 65 45 75 5.2-8.4 3585/2.5=71, 1322/2.5=5, 3946/7.0=4, 569/5.2=3 QG2 ILE 100 + QA GLY 121 OK 20 55 45 83 5.3-11.7 1610/6.6=39, 1675/2.5=31, 4039/6.2=19, 1676/2.5=15...(12) QD1 ILE 100 - QA GLY 106 far 15 100 15 - 6.4-9.7 QD2 LEU 122 - QA GLY 106 far 14 93 15 - 5.3-11.5 QD1 LEU 122 - QA GLY 106 poor 10 95 45 24 4.8-10.7 452/7.3=6, 726/8.1=6, 456/7.7=5, 1219/5.2=5...(6) QQG VAL 104 - QA GLY 406 far 5 97 5 - 6.2-25.6 QD1 LEU 122 - QA GLY 406 far 2 95 3 - 2.9-40.2 QD2 LEU 122 - QA GLY 406 far 2 93 3 - 4.6-38.6 QD1 ILE 100 - QA GLY 421 far 2 70 3 - 2.3-35.6 QQG VAL 104 - QA GLY 421 far 2 65 3 - 5.4-21.1 QG2 ILE 100 - QA GLY 421 far 1 55 3 - 3.4-37.4 QD2 LEU 86 - QA GLY 106 far 0 99 0 - 6.8-17.2 QG2 VAL 77 - QA GLY 106 far 0 100 0 - 7.4-23.3 QG1 VAL 77 - QA GLY 106 far 0 81 0 - 7.4-25.4 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 7.5-10.1 QD2 LEU 86 - QA GLY 421 far 0 67 0 - 7.7-25.6 QG2 ILE 100 - QA GLY 406 far 0 87 0 - 8.1-40.6 QG2 VAL 77 - QA GLY 406 far 0 100 0 - 8.2-32.4 QG1 VAL 77 - QA GLY 406 far 0 81 0 - 8.3-34.6 QG1 VAL 88 - QA GLY 106 far 0 71 0 - 8.4-13.0 QD1 ILE 100 - QA GLY 406 far 0 100 0 - 9.0-42.1 QD1 LEU 122 - QA GLY 421 far 0 62 0 - 9.0-37.1 QD2 LEU 86 - QA GLY 406 far 0 99 0 - 9.1-31.2 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 1 assignment used, quality = 0.00: HA PRO 97 + QA GLY 421 far 0 46 0 - 8.4-62.7 Violated in 20 structures by 111.96 A. Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 10 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.6=100 HE21 GLN 107 + QA GLY 106 OK 79 87 95 96 2.0-5.7 ~1232=47, 506=44, 1.7/503=38, 508/4.4=38...(12) H GLN 107 - QA GLY 406 far 5 99 5 - 4.4-71.5 HE21 GLN 107 - QA GLY 121 far 1 55 3 - 3.1-11.1 H SER 111 - QA GLY 106 far 0 93 0 - 6.1-10.4 HE21 GLN 107 - QA GLY 406 far 0 87 0 - 6.1-67.6 H GLN 107 - QA GLY 421 far 0 69 0 - 6.6-65.1 H GLN 107 - QA GLY 121 far 0 69 0 - 7.1-13.3 H SER 111 - QA GLY 406 far 0 93 0 - 9.5-66.7 HE21 GLN 107 - QA GLY 421 far 0 55 0 - 9.5-67.3 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 5 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.8-2.9 2.5=100 H LEU 122 - QA GLY 406 far 2 100 3 - 4.3-66.4 HE21 GLN 101 - QA GLY 421 far 0 37 0 - 6.2-60.4 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 7.4-12.2 H LEU 122 - QA GLY 106 far 0 100 0 - 8.4-13.1 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 15 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.3 2.5=100 H ARG 124 - QA GLY 121 poor 15 39 38 - 3.4-6.0 H GLY 121 - QA GLY 406 far 2 98 3 - 4.9-67.4 H VAL 104 - QA GLY 106 far 2 98 3 - 5.1-6.4 H VAL 104 - QA GLY 421 far 0 66 0 - 6.2-63.6 H ALA 115 - QA GLY 106 far 0 63 0 - 6.9-10.8 H GLY 121 - QA GLY 106 far 0 98 0 - 6.9-13.9 H ARG 124 - QA GLY 406 far 0 65 0 - 7.2-63.1 H VAL 104 - QA GLY 406 far 0 98 0 - 7.7-70.3 H VAL 104 - QA GLY 121 far 0 66 0 - 8.2-11.4 H ARG 124 - QA GLY 106 far 0 65 0 - 8.3-15.8 H LEU 73 - QA GLY 106 far 0 89 0 - 8.4-25.1 H ALA 115 - QA GLY 406 far 0 63 0 - 8.5-67.7 H ALA 115 - QA GLY 121 far 0 37 0 - 8.9-10.3 H ALA 115 - QA GLY 421 far 0 37 0 - 9.3-61.5 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 3 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 100 4.2-4.7 597/2.5=96, 5.1=92, 594/2.5=79, 1494/5.3=58...(13) H ASP 120 - QA GLY 106 far 2 98 3 - 6.0-13.7 H ASP 120 - QA GLY 406 far 2 98 3 - 6.2-69.4 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 14 assignments used, quality = 0.98: QD1 LEU 118 + QB GLN 107 OK 89 99 90 100 1.7-5.6 3935=99, 2.1/3933=70, 3936/2.1=65, ~3934=39...(19) QD2 LEU 118 + QB GLN 107 OK 83 97 85 100 1.9-5.4 3933=97, 2.1/3935=74, 3934/2.1=64, ~3936=39...(17) QD1 LEU 93 - QB GLN 107 poor 19 97 20 - 2.7-9.7 QG1 VAL 77 - QB GLN 107 far 6 78 8 - 3.4-22.0 QD1 LEU 118 - QB GLN 407 far 5 99 5 - 2.3-41.6 QD2 LEU 118 - QB GLN 407 far 5 97 5 - 4.0-42.5 QD1 LEU 93 - QB GLN 407 far 2 97 3 - 3.2-36.5 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 5.8-11.4 QG2 ILE 100 - QB GLN 407 far 0 71 0 - 5.8-41.6 QG1 VAL 88 - QB GLN 107 far 0 87 0 - 6.2-13.3 QG1 VAL 77 - QB GLN 407 far 0 78 0 - 6.9-32.2 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 7.5-14.3 QG1 VAL 88 - QB GLN 407 far 0 87 0 - 9.2-34.2 Violated in 2 structures by 0.07 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.70: HD3 PRO 109 + QB GLN 107 OK 70 73 100 96 1.1-4.5 529/3.3=66, 6.6=38, 3.8/468=34, 3670/3933=25...(12) HD3 PRO 109 - QB GLN 407 far 2 73 3 - 6.0-69.6 HA ARG 70 - QB GLN 107 far 0 99 0 - 8.9-23.3 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 47 assignments used, quality = 0.00: QQG VAL 104 + HA GLN 107 poor 20 98 20 - 3.6-6.6 QQG VAL 104 + HA ARG 108 far 9 57 15 - 4.0-7.8 QG2 VAL 77 + HA ARG 108 far 7 60 13 - 3.7-20.1 QG1 VAL 77 + HA ARG 108 far 5 41 13 - 3.7-22.4 QD2 LEU 86 + HA ARG 108 far 3 57 5 - 3.9-14.7 QD1 LEU 122 + HA GLN 107 far 2 96 3 - 4.6-12.9 QQG VAL 104 + HA ARG 408 far 1 57 3 - 4.5-41.9 QD1 LEU 122 + HA ARG 108 far 1 54 3 - 4.0-15.4 QG1 VAL 77 + HA ARG 408 far 1 41 3 - 4.5-51.2 QG2 VAL 77 + HA GLN 107 far 0 100 0 - 4.7-23.5 QG1 VAL 77 + HA GLN 107 far 0 78 0 - 4.8-25.7 QG1 VAL 88 + HA ALA 61 far 0 62 0 - 4.9-15.9 QD2 LEU 122 + HA GLN 107 far 0 95 0 - 5.3-13.0 QD1 ILE 100 + HA ARG 108 far 0 61 0 - 5.3-12.7 QG2 VAL 77 + HA ARG 408 far 0 60 0 - 5.4-48.7 QG1 VAL 88 + HA ARG 108 far 0 34 0 - 5.5-14.1 QG2 ILE 100 + HA GLN 407 far 0 85 0 - 5.5-58.8 QD2 LEU 86 + HA ARG 408 far 0 57 0 - 5.5-50.3 QD2 LEU 122 + HA ARG 108 far 0 53 0 - 5.7-15.5 QQG VAL 104 + HA GLN 407 far 0 98 0 - 5.7-40.0 QD1 ILE 100 + HA GLN 107 far 0 100 0 - 6.4-11.9 QG1 VAL 88 + HA GLN 107 far 0 68 0 - 6.4-13.8 QG1 VAL 88 + HA ALA 361 far 0 62 0 - 6.6-57.6 QD2 LEU 86 + HA GLN 407 far 0 98 0 - 7.0-46.1 QG1 VAL 77 + HA GLN 407 far 0 78 0 - 7.1-49.0 QD1 ILE 100 + HA ALA 361 far 0 96 0 - 7.2-55.0 QD1 LEU 122 + HA GLN 407 far 0 96 0 - 7.3-58.5 QD2 LEU 86 + HA GLN 107 far 0 98 0 - 7.4-17.1 QD1 ILE 100 + HA GLN 407 far 0 100 0 - 7.5-59.7 QG2 VAL 77 + HA GLN 407 far 0 100 0 - 7.8-46.5 QG2 ILE 100 + HA ARG 108 far 0 45 0 - 8.0-14.3 QD1 ILE 100 + HA ALA 61 far 0 96 0 - 8.1-16.6 QD1 LEU 122 + HA ARG 408 far 0 54 0 - 8.6-55.4 QG2 ILE 100 + HA ARG 408 far 0 45 0 - 8.7-55.7 QG2 ILE 100 + HA GLN 107 far 0 85 0 - 8.7-12.9 QQG VAL 104 + HA ALA 361 far 0 93 0 - 8.7-38.2 QQG VAL 104 + HA ALA 61 far 0 93 0 - 8.9-11.2 QD2 LEU 86 + HA ALA 61 far 0 93 0 - 9.1-17.1 QG2 ILE 100 + HA ALA 361 far 0 78 0 - 9.1-52.4 QD1 ILE 100 + HA ARG 408 far 0 61 0 - 9.3-57.5 QD2 LEU 122 + HA GLN 407 far 0 95 0 - 9.3-56.7 QD1 LEU 122 + HA ALA 61 far 0 90 0 - 9.5-14.4 QG1 VAL 88 + HA ARG 408 far 0 34 0 - 9.6-54.1 QG2 ILE 100 + HA ALA 61 far 0 78 0 - 9.7-18.0 Violated in 20 structures by 1.15 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 13 assignments used, quality = 0.99: QD1 LEU 118 + QG GLN 107 OK 94 99 95 100 1.7-3.9 3936=69, 3935/2.1=62, 2.1/3934=54, ~3933=33...(18) QD2 LEU 118 + QG GLN 107 OK 87 97 90 99 1.9-4.4 3934=67, 3933/2.1=57, 2.1/3936=55, ~3935=34...(18) QD1 LEU 93 - QG GLN 107 far 12 97 13 - 1.9-10.8 QD1 LEU 118 - QG GLN 407 far 5 99 5 - 2.3-40.9 QD2 LEU 118 - QG GLN 407 far 5 97 5 - 3.7-41.7 QD1 LEU 93 - QG GLN 407 far 2 97 3 - 3.9-35.7 QG1 VAL 77 - QG GLN 107 far 2 78 3 - 4.6-23.6 QG2 ILE 100 - QG GLN 407 far 2 71 3 - 4.6-41.5 QG1 VAL 88 - QG GLN 107 far 0 87 0 - 5.7-13.8 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 6.0-12.1 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 7.5-13.0 QG1 VAL 77 - QG GLN 407 far 0 78 0 - 8.0-30.9 HB3 LEU 96 - QG GLN 407 far 0 100 0 - 9.0-67.1 Violated in 1 structures by 0.01 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QG GLN 107 poor 19 63 30 - 4.5-9.6 QD1 LEU 96 + QG GLN 407 far 0 63 0 - 6.5-37.3 Violated in 19 structures by 2.25 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 8 assignments used, quality = 0.00: HD3 PRO 75 + HA ARG 108 far 7 55 13 - 4.1-22.0 QD ARG 74 + HA ARG 108 far 6 74 8 - 3.3-23.5 QD ARG 74 + HA GLN 107 far 5 96 5 - 5.1-27.2 HD3 PRO 75 + HA ARG 408 far 1 55 3 - 5.3-80.6 HD2 ARG 44 + HA ARG 408 far 0 63 0 - 7.5-75.6 HD3 PRO 75 + HA GLN 107 far 0 76 0 - 7.9-26.5 QD ARG 74 + HA ARG 408 far 0 74 0 - 8.0-56.4 HD3 PRO 75 + HA GLN 407 far 0 76 0 - 8.1-75.6 Violated in 19 structures by 6.61 A. Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 3 out of 6 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-3.3 3.3=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.7-4.4 3.8=100 H SER 111 + QB GLN 107 OK 45 95 65 74 3.2-8.1 1265/3933=16, 1265/3935=16, 487/4.0=14, 553/7.9=14...(12) H SER 111 - QB GLN 407 far 2 95 3 - 5.0-66.2 H GLN 107 - QB GLN 407 far 0 100 0 - 7.4-70.9 HE21 GLN 107 - QB GLN 407 far 0 85 0 - 8.8-69.1 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 1 out of 7 assignments used, quality = 0.43: H LEU 118 + QB GLN 107 OK 43 89 55 88 5.1-9.2 3921/3935=72, 4.8/3933=57 H GLU 114 - QB GLN 107 far 10 81 13 - 3.8-9.0 H GLN 82 - QB GLN 107 far 2 100 3 - 6.0-18.7 H LEU 118 - QB GLN 407 far 2 89 3 - 6.1-70.9 H GLU 114 - QB GLN 407 far 0 81 0 - 7.0-66.8 HE21 GLN 71 - QB GLN 107 far 0 95 0 - 7.1-25.8 H GLU 85 - QB GLN 107 far 0 78 0 - 7.3-16.9 Violated in 20 structures by 1.50 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 4 out of 12 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.3-2.9 3.0=100 HE21 GLN 107 + HA GLN 107 OK 72 85 98 87 2.5-5.1 508=46, 1.7/504=38, ~1232=29, 506/4.4=16...(11) H GLN 107 + HA ARG 108 OK 35 60 63 94 4.2-5.8 491/2.9=60, 529/3.8=38, 1233/4.8=37, 5.9=23...(11) H SER 111 + HA ARG 108 OK 24 53 53 87 3.5-7.9 553/4.8=30, 554=26, 1261/6.0=20, 487/2.9=15...(14) H GLN 107 - HA ARG 408 far 1 60 3 - 3.8-91.0 HE21 GLN 107 - HA ARG 108 far 1 45 3 - 4.5-8.7 H SER 111 - HA ARG 408 far 0 53 0 - 5.4-90.8 H SER 111 - HA GLN 107 far 0 95 0 - 5.5-9.5 H SER 111 - HA GLN 407 far 0 95 0 - 6.4-85.7 H GLN 107 - HA GLN 407 far 0 100 0 - 6.9-91.0 HE21 GLN 107 - HA ARG 408 far 0 45 0 - 7.3-86.0 HE21 GLN 107 - HA GLN 407 far 0 85 0 - 9.1-89.6 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 6 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.1-3.5 2.3=100 H GLN 107 + QG GLN 107 OK 94 95 100 100 1.9-4.1 1232=94, 1233/2.1=73, 491/4.5=35, 528/3588=24...(17) H SER 111 - QG GLN 107 far 6 81 8 - 4.1-8.5 H SER 111 - QG GLN 407 far 2 81 3 - 4.6-65.3 HE21 GLN 107 - QG GLN 407 far 0 97 0 - 6.9-68.8 H GLN 107 - QG GLN 407 far 0 95 0 - 8.5-70.0 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 3 assignments used, quality = 0.00: HE21 GLN 71 + QG GLN 107 far 0 100 0 - 6.8-26.3 H GLU 85 + QG GLN 107 far 0 100 0 - 7.2-17.7 H GLN 82 + QG GLN 107 far 0 87 0 - 7.2-20.4 Violated in 20 structures by 8.04 A. Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: H ARG 74 + QG GLN 107 far 0 68 0 - 8.3-25.5 H GLN 71 + QG GLN 107 far 0 90 0 - 9.1-23.9 Violated in 20 structures by 11.33 A. Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.3-4.1 3.5=100 H PHE 47 - HG3 GLN 64 far 0 97 0 - 9.1-13.5 Violated in 4 structures by 0.04 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 5 assignments used, quality = 0.00: HE21 GLN 59 + HG3 GLN 64 far 0 100 0 - 7.0-13.8 H GLY 57 + HG3 GLN 64 far 0 99 0 - 7.5-11.3 H PHE 47 + HG3 GLN 64 far 0 63 0 - 9.1-13.5 H ALA 95 + HG3 GLN 364 far 0 99 0 - 9.1-90.6 H ALA 95 + HG3 GLN 64 far 0 99 0 - 9.6-16.3 Violated in 20 structures by 4.72 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 2 out of 20 assignments used, quality = 0.63: QG2 VAL 77 + QG ARG 108 OK 48 100 50 97 1.8-16.2 1733/2.5=63, 1734/2.5=57, 1729=29, ~8201=23...(12) QG1 VAL 77 + QG ARG 108 OK 28 85 35 95 1.9-18.2 ~1733=38, ~1734=35, 3639/2.5=35, 8201/2.5=32...(11) QD2 LEU 86 - QG ARG 108 far 12 99 13 - 3.8-13.0 QQG VAL 104 - QG ARG 108 far 7 96 8 - 1.6-8.4 QQG VAL 104 - QG ARG 408 far 5 96 5 - 2.8-26.7 QG2 VAL 77 - QG ARG 408 far 2 100 3 - 2.6-32.7 QD1 ILE 100 - QG ARG 108 far 2 100 3 - 2.6-13.3 ?HB3 LEU 73 - QG ARG 108 far 2 100 3 - 5.3-19.8 QD2 LEU 86 - QG ARG 408 far 2 99 3 - 5.0-34.8 QD1 LEU 122 - QG ARG 108 far 2 92 3 - 4.8-15.2 QG2 ILE 100 - QG ARG 108 far 2 90 3 - 4.9-14.1 QG1 VAL 77 - QG ARG 408 far 2 85 3 - 2.6-33.3 QD2 LEU 122 - QG ARG 108 far 0 90 0 - 5.6-14.9 QG1 VAL 88 - QG ARG 108 far 0 76 0 - 5.8-11.6 QG1 VAL 88 - QG ARG 408 far 0 76 0 - 6.8-38.2 QD1 ILE 100 - QG ARG 408 far 0 100 0 - 7.0-40.6 QD1 LEU 122 - QG ARG 408 far 0 92 0 - 7.1-38.8 QD2 LEU 122 - QG ARG 408 far 0 90 0 - 8.5-37.1 QG2 ILE 100 - QG ARG 408 far 0 90 0 - 9.1-39.0 Violated in 17 structures by 3.34 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HD3 ARG 108 - QG ARG 408 far 2 100 3 - 4.5-73.3 HD3 ARG 70 - QG ARG 108 far 2 89 3 - 4.6-21.9 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 5 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HD2 ARG 108 - QG ARG 408 far 0 100 0 - 5.4-72.5 QD ARG 103 - QG ARG 108 far 0 76 0 - 5.6-14.1 HB2 PHE 47 - QG ARG 408 far 0 99 0 - 8.9-62.2 QD ARG 103 - QG ARG 408 far 0 76 0 - 9.5-47.0 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 1 out of 21 assignments used, quality = 0.21: HD2 PRO 75 + QG ARG 108 OK 21 99 23 95 1.7-21.0 3637/2.5=71, 3638/2.5=55, 2682=19, 1735/3629=16...(9) HB3 SER 79 - QG ARG 108 poor 20 100 20 - 4.2-18.8 HB3 SER 111 - QG ARG 108 poor 19 100 30 63 4.1-10.1 3638/2.5=25, 500/4.2=24, 3722/8.5=12, 3721/3.4=9...(8) HA GLN 105 - QG ARG 108 far 11 87 13 - 4.5-9.1 HB3 SER 111 - QG ARG 408 far 5 100 5 - 5.1-71.1 HA GLN 105 - QG ARG 408 far 4 87 5 - 2.8-72.3 HD2 PRO 75 - QG ARG 408 far 2 99 3 - 2.8-61.6 HA PRO 112 - QG ARG 408 far 2 96 3 - 3.9-69.4 QA GLY 121 - QG ARG 408 far 2 92 3 - 4.1-45.8 HA ILE 100 - QG ARG 108 far 2 85 3 - 5.4-15.3 HA GLN 91 - QG ARG 108 far 0 78 0 - 6.5-18.0 HA PRO 112 - QG ARG 108 far 0 96 0 - 6.7-12.7 QA GLY 127 - QG ARG 108 far 0 73 0 - 6.7-24.4 HA PHE 92 - QG ARG 108 far 0 100 0 - 7.6-15.8 HA PHE 92 - QG ARG 408 far 0 100 0 - 7.9-68.7 HA GLN 71 - QG ARG 108 far 0 95 0 - 8.6-24.4 QA GLY 127 - QG ARG 408 far 0 73 0 - 8.9-34.8 QA GLY 121 - QG ARG 108 far 0 92 0 - 9.1-15.8 HA GLN 71 - QG ARG 408 far 0 95 0 - 9.5-59.9 HA GLN 91 - QG ARG 408 far 0 78 0 - 9.7-65.1 HA ILE 100 - QG ARG 408 far 0 85 0 - 9.7-66.7 Violated in 17 structures by 6.63 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 10 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-3.2 3.4=100 HA GLN 107 - QG ARG 108 far 17 97 18 - 3.1-6.2 HB2 SER 111 - QG ARG 108 far 7 99 8 - 4.8-11.2 HA ARG 108 - QG ARG 408 far 5 100 5 - 3.4-73.5 HB2 SER 111 - QG ARG 408 far 0 99 0 - 5.9-70.5 HA GLN 107 - QG ARG 408 far 0 97 0 - 6.4-69.0 HA LEU 122 - QG ARG 408 far 0 99 0 - 6.5-62.6 HA ARG 123 - QG ARG 108 far 0 97 0 - 8.4-20.6 HA LEU 122 - QG ARG 108 far 0 99 0 - 9.1-17.8 HA ALA 61 - QG ARG 108 far 0 100 0 - 9.8-20.4 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 47 assignments used, quality = 0.00: QQG VAL 104 - HA GLN 107 poor 19 54 35 - 3.6-6.6 QG2 VAL 77 - HA ARG 108 far 15 100 15 - 3.7-20.1 QG1 VAL 77 - HA ARG 108 far 13 85 15 - 3.7-22.4 QQG VAL 104 - HA ARG 108 poor 8 96 23 37 4.0-7.8 1235/5.9=15, 3597/3.8=13, 8.0/468=4, 3609/7.5=4...(7) QD2 LEU 86 - HA ARG 108 far 7 99 8 - 3.9-14.7 QG2 VAL 77 - HA GLN 107 far 3 61 5 - 4.7-23.5 QQG VAL 104 - HA ARG 408 far 2 96 3 - 4.5-41.9 QD1 LEU 122 - HA ARG 108 far 2 92 3 - 4.0-15.4 QG1 VAL 77 - HA ARG 408 far 2 85 3 - 4.5-51.2 QD1 LEU 122 - HA GLN 107 far 1 51 3 - 4.6-12.9 QG1 VAL 88 - HA ALA 61 far 1 49 3 - 4.9-15.9 QG1 VAL 77 - HA GLN 107 far 1 45 3 - 4.8-25.7 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 5.3-13.0 QD1 ILE 100 - HA ARG 108 far 0 100 0 - 5.3-12.7 QG2 VAL 77 - HA ARG 408 far 0 100 0 - 5.4-48.7 QG1 VAL 88 - HA ARG 108 far 0 76 0 - 5.5-14.1 QG2 ILE 100 - HA GLN 407 far 0 49 0 - 5.5-58.8 QD2 LEU 86 - HA ARG 408 far 0 99 0 - 5.5-50.3 QD2 LEU 122 - HA ARG 108 far 0 90 0 - 5.7-15.5 QQG VAL 104 - HA GLN 407 far 0 54 0 - 5.7-40.0 QD1 ILE 100 - HA GLN 107 far 0 60 0 - 6.4-11.9 QG1 VAL 88 - HA GLN 107 far 0 39 0 - 6.4-13.8 QG1 VAL 88 - HA ALA 361 far 0 49 0 - 6.6-57.6 QD2 LEU 86 - HA GLN 407 far 0 59 0 - 7.0-46.1 QG1 VAL 77 - HA GLN 407 far 0 45 0 - 7.1-49.0 QD1 ILE 100 - HA ALA 361 far 0 74 0 - 7.2-55.0 QD1 LEU 122 - HA GLN 407 far 0 51 0 - 7.3-58.5 QD2 LEU 86 - HA GLN 107 far 0 59 0 - 7.4-17.1 QD1 ILE 100 - HA GLN 407 far 0 60 0 - 7.5-59.7 QG2 VAL 77 - HA GLN 407 far 0 61 0 - 7.8-46.5 QG2 ILE 100 - HA ARG 108 far 0 90 0 - 8.0-14.3 QD1 ILE 100 - HA ALA 61 far 0 74 0 - 8.1-16.6 QD1 LEU 122 - HA ARG 408 far 0 92 0 - 8.6-55.4 QG2 ILE 100 - HA ARG 408 far 0 90 0 - 8.7-55.7 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 8.7-12.9 QQG VAL 104 - HA ALA 361 far 0 67 0 - 8.7-38.2 QQG VAL 104 - HA ALA 61 far 0 67 0 - 8.9-11.2 QD2 LEU 86 - HA ALA 61 far 0 73 0 - 9.1-17.1 QG2 ILE 100 - HA ALA 361 far 0 62 0 - 9.1-52.4 QD1 ILE 100 - HA ARG 408 far 0 100 0 - 9.3-57.5 QD2 LEU 122 - HA GLN 407 far 0 49 0 - 9.3-56.7 QD1 LEU 122 - HA ALA 61 far 0 63 0 - 9.5-14.4 QG1 VAL 88 - HA ARG 408 far 0 76 0 - 9.6-54.1 QG2 ILE 100 - HA ALA 61 far 0 62 0 - 9.7-18.0 Violated in 19 structures by 0.69 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 9 assignments used, quality = 0.99: HA ARG 108 + HD2 ARG 108 OK 99 100 100 99 1.8-4.4 1273/1.8=66, 3.0/3644=61, 1274=59, 3.0/3642=58...(7) HB2 SER 111 - HD2 ARG 108 far 10 99 10 - 4.7-12.0 HA ARG 108 - HD2 ARG 408 far 2 100 3 - 4.8-92.5 HB2 SER 111 - HD2 ARG 408 far 2 99 3 - 4.4-91.4 HA GLN 107 - HD2 ARG 108 far 2 97 3 - 4.7-7.9 HA LEU 122 - HD2 ARG 408 far 0 99 0 - 7.5-80.4 HA ARG 123 - HD2 ARG 108 far 0 97 0 - 9.0-23.6 HA GLN 107 - HD2 ARG 408 far 0 97 0 - 9.0-87.5 HA LEU 122 - HD2 ARG 108 far 0 99 0 - 9.6-20.4 Violated in 8 structures by 0.14 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 9 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 1.9-4.6 1273=100, 3635/1.8=87, 3.0/3641=70, ~3644=47...(8) HA GLN 107 - HD3 ARG 108 far 10 97 10 - 3.1-8.3 HA ARG 108 - HD3 ARG 408 far 2 100 3 - 4.3-93.3 HB2 SER 111 - HD3 ARG 408 far 2 99 3 - 5.6-92.0 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 6.0-13.7 HA GLN 107 - HD3 ARG 408 far 0 97 0 - 8.8-88.3 HA LEU 122 - HD3 ARG 408 far 0 99 0 - 8.9-81.3 HA ALA 61 - HD3 ARG 108 far 0 100 0 - 8.9-24.0 HA ARG 123 - HD3 ARG 108 far 0 97 0 - 9.8-24.9 Violated in 8 structures by 0.09 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 1 out of 17 assignments used, quality = 0.20: HD2 PRO 75 + HD3 ARG 108 OK 20 100 25 80 2.9-22.6 3638/1.8=59, 3632/2.5=31, 1735/1733=24, ~2678=7 HB3 SER 111 - HD3 ARG 108 far 5 100 5 - 4.8-12.5 HD2 PRO 75 - HD3 ARG 408 far 2 100 3 - 2.8-82.1 HB3 SER 111 - HD3 ARG 408 far 2 100 3 - 4.6-92.6 HB3 SER 79 - HD3 ARG 108 far 2 100 3 - 5.3-19.5 HA PRO 112 - HD3 ARG 408 far 2 87 3 - 5.5-92.0 HA GLN 105 - HD3 ARG 108 far 2 73 3 - 3.9-11.5 HA GLN 105 - HD3 ARG 408 far 2 73 3 - 4.8-92.5 HA PRO 112 - HD3 ARG 108 far 0 87 0 - 6.0-14.7 QA GLY 127 - HD3 ARG 108 far 0 57 0 - 6.0-28.4 QA GLY 121 - HD3 ARG 408 far 0 81 0 - 6.8-62.5 HA PHE 92 - HD3 ARG 108 far 0 100 0 - 7.0-17.2 HA GLN 71 - HD3 ARG 108 far 0 85 0 - 7.5-26.0 HA GLN 91 - HD3 ARG 108 far 0 63 0 - 7.6-18.6 HA ILE 100 - HD3 ARG 108 far 0 95 0 - 7.9-18.7 HA GLN 71 - HD3 ARG 408 far 0 85 0 - 9.6-81.3 HA PHE 92 - HD3 ARG 408 far 0 100 0 - 10.0-91.3 Violated in 18 structures by 8.17 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 17 assignments used, quality = 0.00: HD2 PRO 75 - HD2 ARG 108 poor 17 100 23 76 1.8-22.0 3637/1.8=60, 3632/2.5=24, 1735/1734=17, ~2678=5 HB3 SER 111 - HD2 ARG 108 poor 8 100 30 26 3.8-12.7 3632/2.5=22, 3721/3635=6 HB3 SER 111 - HD2 ARG 408 far 5 100 5 - 3.8-92.1 HB3 SER 79 - HD2 ARG 108 far 5 100 5 - 4.7-19.3 HA GLN 105 - HD2 ARG 108 far 4 73 5 - 4.0-11.3 HD2 PRO 75 - HD2 ARG 408 far 2 100 3 - 3.9-81.5 HA PRO 112 - HD2 ARG 408 far 2 87 3 - 3.9-91.6 HA GLN 105 - HD2 ARG 408 far 0 73 0 - 5.3-91.7 QA GLY 121 - HD2 ARG 408 far 0 81 0 - 6.0-61.7 QA GLY 127 - HD2 ARG 108 far 0 57 0 - 6.1-27.8 HA GLN 91 - HD2 ARG 108 far 0 63 0 - 6.3-19.9 HA PRO 112 - HD2 ARG 108 far 0 87 0 - 6.4-13.8 HA GLN 71 - HD2 ARG 108 far 0 85 0 - 7.3-26.5 HA PHE 92 - HD2 ARG 108 far 0 100 0 - 8.0-17.6 HA ILE 100 - HD2 ARG 108 far 0 95 0 - 8.2-18.1 QA GLY 121 - HD2 ARG 108 far 0 81 0 - 8.8-17.7 HA PHE 92 - HD2 ARG 408 far 0 100 0 - 9.0-90.9 Violated in 18 structures by 1.49 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 1 out of 19 assignments used, quality = 0.24: QG2 VAL 77 + HD2 ARG 108 OK 24 100 28 88 2.0-17.8 1733/1.8=50, 1734=44, 3629/2.5=28, ~8201=19...(7) QG1 VAL 77 - HD2 ARG 108 poor 20 85 28 85 1.8-20.2 2.1/1734=41, ~1733=31, 8201/1.8=25, ~3640=20...(8) QD2 LEU 86 - HD2 ARG 108 far 10 99 10 - 3.1-15.3 QD1 ILE 100 - HD2 ARG 108 far 2 100 3 - 3.8-14.1 QG2 VAL 77 - HD2 ARG 408 far 2 100 3 - 4.4-49.0 QQG VAL 104 - HD2 ARG 108 far 2 96 3 - 3.8-10.3 QQG VAL 104 - HD2 ARG 408 far 2 96 3 - 4.6-40.6 QD1 LEU 122 - HD2 ARG 108 far 0 92 0 - 4.8-17.0 QG1 VAL 77 - HD2 ARG 408 far 0 85 0 - 5.0-51.3 QG1 VAL 88 - HD2 ARG 408 far 0 76 0 - 6.0-55.1 QG1 VAL 88 - HD2 ARG 108 far 0 76 0 - 6.1-14.4 QD2 LEU 122 - HD2 ARG 108 far 0 90 0 - 6.5-17.0 QG2 ILE 100 - HD2 ARG 108 far 0 90 0 - 6.7-16.7 QD2 LEU 86 - HD2 ARG 408 far 0 99 0 - 7.6-51.3 QD1 LEU 122 - HD2 ARG 408 far 0 92 0 - 9.0-54.0 QD1 ILE 100 - HD2 ARG 408 far 0 100 0 - 9.3-56.0 QD2 LEU 122 - HD2 ARG 408 far 0 90 0 - 9.7-52.1 Violated in 20 structures by 5.55 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 2 out of 17 assignments used, quality = 0.54: QG2 VAL 77 + HD3 ARG 108 OK 39 100 40 99 2.5-19.0 1733=83, 1734/1.8=60, 2.1/8201=38, 3629/2.5=37...(8) QG1 VAL 77 + HD3 ARG 108 OK 25 85 30 97 2.8-21.3 2.1/1733=63, 8201=40, ~1734=39, 3639/1.8=39...(9) QD2 LEU 86 - HD3 ARG 108 far 7 99 8 - 4.0-15.2 QG2 VAL 77 - HD3 ARG 408 far 2 100 3 - 3.1-49.6 QD1 ILE 100 - HD3 ARG 108 far 2 100 3 - 3.2-15.4 ?HB3 LEU 73 - HD3 ARG 108 far 2 100 3 - 4.5-22.1 QQG VAL 104 - HD3 ARG 108 far 2 96 3 - 3.7-10.0 QQG VAL 104 - HD3 ARG 408 far 2 96 3 - 5.1-41.3 QG1 VAL 77 - HD3 ARG 408 far 2 85 3 - 4.2-51.7 QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 6.1-18.2 QG2 ILE 100 - HD3 ARG 108 far 0 90 0 - 6.2-17.0 QG1 VAL 88 - HD3 ARG 408 far 0 76 0 - 6.8-55.6 QG1 VAL 88 - HD3 ARG 108 far 0 76 0 - 7.0-13.8 QD2 LEU 86 - HD3 ARG 408 far 0 99 0 - 7.3-51.8 QD2 LEU 122 - HD3 ARG 108 far 0 90 0 - 7.6-18.2 QD1 LEU 122 - HD3 ARG 408 far 0 92 0 - 9.8-54.7 Violated in 16 structures by 4.15 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.0-4.2 3.8=94, 1.8/3642=74, ~3644=52, 1273/3.0=51...(7) HD3 ARG 70 - HB3 ARG 108 far 0 89 0 - 6.5-25.4 HD3 ARG 108 - HB3 ARG 408 far 0 100 0 - 6.8-92.4 Violated in 5 structures by 0.08 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.1-4.1 3.8=94, 1.8/3641=74, 3635/3.0=56, ~1273=33...(7) QD ARG 103 - HB3 ARG 108 far 0 76 0 - 6.0-14.5 HD2 ARG 108 - HB3 ARG 408 far 0 100 0 - 7.5-91.6 Violated in 7 structures by 0.08 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: HD3 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.0-4.2 3.8=73, 1.8/3644=67, 1273/3.0=43, ~3642=42...(11) HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-3.0 3.0=100 HD3 ARG 70 - HB2 ARG 108 far 2 89 3 - 4.8-23.8 HD3 ARG 108 - HG2 ARG 70 far 2 79 3 - 3.6-23.7 HD3 ARG 108 - HB2 ARG 408 far 0 100 0 - 6.9-91.9 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 6 assignments used, quality = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.1-4.1 3.8=85, 3635/3.0=53, 1.8/3643=47, ~3641=47...(11) HD2 ARG 108 - HG2 ARG 70 far 2 79 3 - 2.5-24.0 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 5.6-13.1 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 5.8-14.9 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 6.6-14.0 HD2 ARG 108 - HB2 ARG 408 far 0 100 0 - 7.3-91.1 Violated in 6 structures by 0.06 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 20 assignments used, quality = 0.00: QG2 VAL 77 + HB3 ARG 108 far 17 100 18 - 2.0-20.1 QG1 VAL 77 + HB3 ARG 108 far 15 85 18 - 2.0-22.3 QD2 LEU 86 + HB3 ARG 108 far 7 99 8 - 4.0-16.1 QQG VAL 104 + HB3 ARG 108 far 5 96 5 - 2.8-8.3 QD1 ILE 100 + HB3 ARG 108 far 2 100 3 - 4.0-13.6 ?HB3 LEU 73 + HB3 ARG 108 far 2 100 3 - 4.2-23.5 QG2 VAL 77 + HB3 ARG 408 far 2 100 3 - 4.9-47.6 QQG VAL 104 + HB3 ARG 408 far 2 96 3 - 3.5-42.9 QD1 LEU 122 + HB3 ARG 108 far 2 92 3 - 3.2-16.1 QD2 LEU 122 + HB3 ARG 108 far 2 90 3 - 4.5-16.0 QG1 VAL 77 + HB3 ARG 408 far 2 85 3 - 5.1-50.1 QG1 VAL 88 + HB3 ARG 108 far 0 76 0 - 6.2-14.3 QG2 ILE 100 + HB3 ARG 108 far 0 90 0 - 6.4-14.8 QD2 LEU 86 + HB3 ARG 408 far 0 99 0 - 6.9-49.5 QD1 LEU 122 + HB3 ARG 408 far 0 92 0 - 7.2-56.9 QD1 ILE 100 + HB3 ARG 408 far 0 100 0 - 8.0-58.9 QD2 LEU 122 + HB3 ARG 408 far 0 90 0 - 8.3-55.0 QG1 VAL 88 + HB3 ARG 408 far 0 76 0 - 8.9-53.3 QG2 ILE 100 + HB3 ARG 408 far 0 90 0 - 9.9-57.1 Violated in 18 structures by 1.77 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 34 assignments used, quality = 0.00: QG1 VAL 77 + HB2 ARG 108 poor 19 96 20 - 1.7-21.7 QG2 VAL 77 + HB2 ARG 108 far 15 100 15 - 1.8-19.6 ?HB3 LEU 73 + HG2 ARG 70 far 14 78 18 - 3.6-11.0 QD2 LEU 86 + HB2 ARG 108 far 7 100 8 - 4.2-15.8 QD2 LEU 118 + HB2 ARG 108 far 7 73 10 - 3.6-8.4 QG1 VAL 88 + HG2 ARG 70 far 3 66 5 - 4.6-14.0 QG2 VAL 77 + HB2 ARG 408 far 2 100 3 - 3.9-46.9 QD1 ILE 100 + HB2 ARG 108 far 2 97 3 - 4.6-13.7 QG1 VAL 77 + HB2 ARG 408 far 2 96 3 - 4.1-48.9 QQG VAL 104 + HB2 ARG 108 far 2 85 3 - 1.8-8.2 QQG VAL 104 + HB2 ARG 408 far 2 85 3 - 4.5-42.6 QD1 LEU 122 + HB2 ARG 108 far 2 78 3 - 4.2-15.4 QD2 LEU 122 + HB2 ARG 108 far 2 76 3 - 4.9-15.1 QD2 LEU 118 + HB2 ARG 408 far 2 73 3 - 2.4-58.8 QG2 VAL 77 + HG2 ARG 70 far 0 78 0 - 5.3-12.3 QG1 VAL 77 + HG2 ARG 70 far 0 72 0 - 5.8-13.1 QD2 LEU 86 + HB2 ARG 408 far 0 100 0 - 5.9-49.2 QD2 LEU 86 + HG2 ARG 70 far 0 79 0 - 6.1-11.1 QG1 VAL 77 + HG2 ARG 370 far 0 72 0 - 6.2-54.6 QG2 ILE 100 + HB2 ARG 108 far 0 98 0 - 6.7-15.3 QG1 VAL 88 + HB2 ARG 108 far 0 90 0 - 6.8-12.8 QD1 LEU 122 + HB2 ARG 408 far 0 78 0 - 6.8-57.2 HB3 LEU 96 + HB2 ARG 108 far 0 60 0 - 7.0-17.7 QQG VAL 104 + HG2 ARG 70 far 0 61 0 - 7.4-19.1 QG1 VAL 88 + HB2 ARG 408 far 0 90 0 - 7.8-53.0 QG2 VAL 77 + HG2 ARG 370 far 0 78 0 - 8.0-55.6 QD2 LEU 122 + HB2 ARG 408 far 0 76 0 - 8.3-55.3 QD2 LEU 118 + HG2 ARG 70 far 0 51 0 - 8.7-20.1 HB3 LEU 96 + HB2 ARG 408 far 0 60 0 - 8.8-93.8 QG1 VAL 88 + HG2 ARG 370 far 0 66 0 - 8.8-55.7 QD1 ILE 100 + HB2 ARG 408 far 0 97 0 - 9.2-59.2 QG2 ILE 100 + HB2 ARG 408 far 0 98 0 - 9.9-57.4 Violated in 15 structures by 0.69 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 out of 9 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 107 + HB3 ARG 108 OK 81 97 100 84 4.2-5.8 3648/1.8=35, 1275=30, ~468=18, 8.2/3642=15...(11) HA ARG 108 - HB3 ARG 408 far 5 100 5 - 4.6-93.2 HA LEU 122 - HB3 ARG 408 far 0 99 0 - 6.0-83.8 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 6.1-11.7 HA GLN 107 - HB3 ARG 408 far 0 97 0 - 7.6-90.9 HA LEU 122 - HB3 ARG 108 far 0 99 0 - 7.9-18.6 HA ARG 123 - HB3 ARG 108 far 0 97 0 - 8.1-22.0 HB2 SER 111 - HB3 ARG 408 far 0 99 0 - 8.5-89.3 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 2 out of 12 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 79 97 95 86 4.3-5.8 3647/1.8=33, 6.6=27, ~468=17, 8.2/3644=14...(14) HB2 SER 111 - HG2 ARG 70 far 6 77 8 - 4.6-16.9 HA ARG 108 - HB2 ARG 408 far 5 100 5 - 5.1-92.7 HA ARG 108 - HG2 ARG 70 far 0 79 0 - 6.2-26.2 HA LEU 122 - HB2 ARG 408 far 0 99 0 - 6.3-84.2 HB2 SER 111 - HB2 ARG 108 far 0 99 0 - 6.6-11.0 HB2 SER 111 - HB2 ARG 408 far 0 99 0 - 7.6-88.9 HA GLN 107 - HB2 ARG 408 far 0 97 0 - 8.8-91.3 HA LEU 122 - HB2 ARG 108 far 0 99 0 - 9.1-18.8 HA GLN 107 - HG2 ARG 70 far 0 73 0 - 9.4-28.3 HA ARG 123 - HB2 ARG 108 far 0 97 0 - 9.5-21.2 Violated in 0 structures by 0.00 A. Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 2 out of 8 assignments used, quality = 1.00: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.2-4.5 4.2=100 H ARG 78 + QG ARG 108 OK 41 90 55 82 3.2-19.0 4.3/3629=45, 4.3/3629=26, 293/1019=23, 1024/2776=19...(7) H ARG 108 - QG ARG 408 far 5 99 5 - 4.4-71.7 H LEU 73 - QG ARG 108 far 4 85 5 - 5.1-20.7 H LEU 73 - QG ARG 408 far 2 85 3 - 5.4-58.6 H ARG 78 - QG ARG 408 far 0 90 0 - 6.8-61.9 H ARG 124 - QG ARG 408 far 0 98 0 - 7.9-61.3 H ARG 124 - QG ARG 108 far 0 98 0 - 9.8-20.6 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 3 assignments used, quality = 0.00: H ARG 74 + QG ARG 108 far 12 100 13 - 3.4-20.2 H ARG 74 + QG ARG 408 far 2 100 3 - 3.1-59.5 H ARG 48 + QG ARG 408 far 0 85 0 - 8.8-62.2 Violated in 19 structures by 7.39 A. Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 3 assignments used, quality = 0.00: H ARG 74 + HD3 ARG 108 far 10 99 10 - 2.6-22.2 H ARG 74 + HD3 ARG 408 far 2 99 3 - 2.4-79.8 H ARG 48 + HD3 ARG 408 far 0 63 0 - 9.0-83.9 Violated in 19 structures by 8.07 A. Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 7 assignments used, quality = 0.00: H LEU 73 + HD3 ARG 108 far 5 99 5 - 3.9-23.0 H LEU 73 + HD3 ARG 408 far 2 99 3 - 5.1-79.9 H VAL 104 + HD3 ARG 108 far 0 85 0 - 7.5-15.3 H ARG 70 + HD3 ARG 108 far 0 76 0 - 7.8-21.1 H GLY 121 + HD3 ARG 108 far 0 85 0 - 9.2-19.8 H GLY 121 + HD3 ARG 408 far 0 85 0 - 9.3-84.7 H VAL 104 + HD3 ARG 408 far 0 85 0 - 9.5-88.0 Violated in 20 structures by 5.19 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 8 assignments used, quality = 0.00: QE PHE 47 + HD3 ARG 408 far 2 93 3 - 4.8-66.5 HH2 TRP 72 + HD3 ARG 108 far 2 92 3 - 6.2-20.4 HH2 TRP 72 + HD3 ARG 408 far 2 92 3 - 6.6-80.6 HZ2 TRP 72 + HD3 ARG 408 far 2 87 3 - 4.3-78.4 HZ2 TRP 72 + HD3 ARG 108 far 2 87 3 - 5.3-20.0 H ILE 100 + HD3 ARG 108 far 0 81 0 - 8.1-20.5 H ARG 103 + HD3 ARG 108 far 0 68 0 - 9.4-17.1 QE PHE 47 + HD3 ARG 108 far 0 93 0 - 9.9-17.3 Violated in 19 structures by 5.71 A. Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 3 assignments used, quality = 0.00: H ARG 74 + HD2 ARG 108 far 12 100 13 - 1.7-21.9 H ARG 74 + HD2 ARG 408 far 2 100 3 - 4.1-79.4 H ARG 48 + HD2 ARG 408 far 0 85 0 - 8.3-83.5 Violated in 19 structures by 7.86 A. Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 9 assignments used, quality = 0.00: H LEU 73 + HD2 ARG 108 far 5 99 5 - 4.0-24.6 H LEU 73 + HD2 ARG 408 far 2 99 3 - 6.1-79.5 H ARG 70 + HD2 ARG 108 far 0 76 0 - 6.4-21.6 H GLY 121 + HD2 ARG 108 far 0 85 0 - 7.6-18.3 H VAL 104 + HD2 ARG 108 far 0 85 0 - 7.6-15.0 H GLY 121 + HD2 ARG 408 far 0 85 0 - 8.6-83.9 H VAL 104 + HD2 ARG 408 far 0 85 0 - 9.3-87.1 H ARG 124 + HD2 ARG 408 far 0 89 0 - 9.6-78.9 H ARG 124 + HD2 ARG 108 far 0 89 0 - 9.8-23.4 Violated in 20 structures by 5.10 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 8 assignments used, quality = 0.00: HZ2 TRP 72 + HD2 ARG 408 far 2 100 3 - 4.6-78.0 QE PHE 47 + HD2 ARG 408 far 2 100 3 - 4.5-66.1 H TRP 72 + HD2 ARG 108 far 0 83 0 - 5.9-25.3 HZ2 TRP 72 + HD2 ARG 108 far 0 100 0 - 6.5-21.5 H ILE 100 + HD2 ARG 108 far 0 100 0 - 8.9-20.3 H TRP 72 + HD2 ARG 408 far 0 83 0 - 9.0-80.7 QE PHE 47 + HD2 ARG 108 far 0 100 0 - 9.1-18.1 H ARG 103 + HD2 ARG 108 far 0 98 0 - 9.7-16.9 Violated in 19 structures by 5.89 A. Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 2 assignments used, quality = 0.00: H ARG 74 + HB3 ARG 108 far 10 100 10 - 3.3-24.7 H ARG 74 + HB3 ARG 408 far 2 100 3 - 5.4-76.9 Violated in 20 structures by 9.98 A. Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.59: H ARG 74 + HG2 ARG 70 OK 59 79 75 99 2.2-10.3 997/1.8=68, 314/3.9=64, 2605/3.0=55, 2606/3.0=53...(12) H ARG 74 - HB2 ARG 108 far 12 100 13 - 3.9-24.1 H ARG 74 - HB2 ARG 408 far 2 100 3 - 4.8-76.9 H ARG 48 - HG2 ARG 70 far 0 61 0 - 6.6-16.3 Violated in 6 structures by 0.99 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: H ARG 74 + HA ARG 108 far 5 97 5 - 3.9-22.7 H ARG 74 + HA ARG 408 far 0 97 0 - 6.4-77.8 H ARG 74 + HA GLN 107 far 0 56 0 - 7.6-27.4 H ARG 74 + HA GLN 407 far 0 56 0 - 9.7-72.7 Violated in 20 structures by 9.34 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 13 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.9 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 2.1-3.6 3.6=100 H ARG 108 - HA ARG 408 far 5 100 5 - 3.1-92.1 H LEU 84 - HA ARG 108 far 0 60 0 - 5.6-20.0 H LEU 73 - HA ARG 108 far 0 65 0 - 5.8-22.2 H ARG 78 - HA ARG 108 far 0 99 0 - 5.9-22.1 H ARG 108 - HA GLN 407 far 0 61 0 - 7.2-91.4 H LEU 73 - HA ARG 408 far 0 65 0 - 8.6-76.6 H LEU 73 - HA GLN 107 far 0 33 0 - 9.0-25.9 H LEU 84 - HA GLN 107 far 0 30 0 - 9.1-20.7 H ARG 78 - HA GLN 107 far 0 58 0 - 9.2-26.0 H ARG 124 - HA GLN 107 far 0 48 0 - 9.4-18.9 H ARG 124 - HA ARG 108 far 0 89 0 - 9.9-21.3 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 11 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.9 2.9=100 H VAL 77 - HA ARG 108 far 0 96 0 - 5.4-23.5 H GLY 94 - HA ARG 108 far 0 87 0 - 7.2-16.8 H VAL 77 - HA GLN 107 far 0 54 0 - 7.4-27.4 H ARG 123 - HA ARG 108 far 0 97 0 - 7.5-19.0 H VAL 77 - HA ARG 408 far 0 96 0 - 7.7-79.5 H GLY 94 - HA GLN 107 far 0 47 0 - 8.0-17.2 H ARG 123 - HA GLN 107 far 0 55 0 - 9.0-17.1 H GLY 94 - HA GLN 407 far 0 47 0 - 9.0-82.7 H GLY 94 - HA ALA 61 far 0 59 0 - 9.1-13.3 H VAL 77 - HA GLN 407 far 0 54 0 - 9.6-75.1 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 1.9-4.2 71=100, 266/2.1=90, ~277=51, 264/2330=48...(8) Violated in 1 structures by 0.02 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 8 assignments used, quality = 0.93: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.4-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 72 74 100 98 3.1-4.2 908/2349=52, 909/2330=51, 907/2329=40, 4.6/3665=34...(17) H LEU 93 - HA ARG 108 far 7 97 8 - 5.2-14.0 H LEU 93 - HA GLN 107 far 0 56 0 - 6.6-14.7 H LEU 93 - HA ALA 61 far 0 70 0 - 8.2-13.1 H LEU 93 - HA GLN 407 far 0 56 0 - 8.8-82.1 H LEU 93 - HA ARG 408 far 0 97 0 - 8.9-86.2 H LEU 93 - HA ALA 361 far 0 70 0 - 9.4-90.3 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 4 assignments used, quality = 0.63: H LEU 65 + HA ALA 61 OK 63 63 100 100 3.2-5.8 207=84, 931/2330=57, 5.3/2349=47, 2340/2329=39...(13) HE ARG 44 - HA ARG 408 far 0 85 0 - 7.0-74.9 HE ARG 44 - HA ARG 108 far 0 85 0 - 8.6-24.0 H CYS 69 - HA ALA 61 far 0 46 0 - 8.9-12.6 Violated in 15 structures by 0.40 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 5 assignments used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 109 - HD3 PRO 409 far 2 100 3 - 5.5-91.2 HB2 SER 79 - HD3 PRO 109 far 0 85 0 - 7.2-21.0 HA SER 79 - HD3 PRO 109 far 0 85 0 - 7.6-22.9 HA PRO 126 - HD3 PRO 109 far 0 65 0 - 8.0-23.4 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 6 assignments used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-4.1 3.6=100 HB2 SER 79 - HD2 PRO 109 far 5 71 8 - 5.5-21.2 HA PRO 109 - HD2 PRO 409 far 0 99 0 - 7.2-89.9 HA SER 79 - HD2 PRO 109 far 0 71 0 - 7.5-22.6 HA LEU 87 - HD2 PRO 109 far 0 71 0 - 8.8-19.0 HA LEU 87 - HD2 PRO 409 far 0 71 0 - 9.8-78.6 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 2 out of 15 assignments used, quality = 0.99: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-3.0 2.3=100 HB2 ARG 108 + HD3 PRO 109 OK 90 100 100 90 1.9-4.8 4.8=49, 3669/1.8=39, 3644/6.4=20, 1017/3.6=15...(13) QD LYS 80 - HD3 PRO 109 far 6 81 8 - 4.3-19.9 HB2 ARG 108 - HD3 PRO 409 far 2 100 3 - 4.2-93.0 HB2 LEU 86 - HD3 PRO 109 far 2 100 3 - 5.1-18.7 QB LEU 84 - HD3 PRO 109 far 0 99 0 - 6.1-15.9 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 6.5-13.2 HG2 ARG 70 - HD3 PRO 109 far 0 87 0 - 6.8-24.8 HG3 PRO 109 - HD3 PRO 409 far 0 93 0 - 7.1-91.0 HG2 ARG 78 - HD3 PRO 109 far 0 99 0 - 7.2-23.7 QE MET 83 - HD3 PRO 109 far 0 97 0 - 7.6-20.4 HG3 ARG 103 - HD3 PRO 409 far 0 85 0 - 8.6-85.2 HB2 LEU 62 - HD3 PRO 109 far 0 97 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 2 out of 19 assignments used, quality = 0.98: HB2 ARG 108 + HD2 PRO 109 OK 90 99 100 90 1.8-5.0 4.8=47, 3.9/3706=36, 3668/1.8=35, 3644/6.4=19...(13) HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 QD LYS 80 - HD2 PRO 109 far 2 63 3 - 4.4-19.0 HB3 ARG 74 - HD2 PRO 109 far 2 63 3 - 5.1-25.9 HB3 ARG 74 - HD2 PRO 409 far 2 63 3 - 5.2-73.7 HG2 ARG 70 - HD2 PRO 109 far 0 71 0 - 5.4-24.4 HB2 ARG 108 - HD2 PRO 409 far 0 99 0 - 5.7-92.6 HB2 LEU 86 - HD2 PRO 109 far 0 100 0 - 6.1-19.1 QB LEU 84 - HD2 PRO 109 far 0 93 0 - 6.1-15.7 HG3 PRO 109 - HD2 PRO 409 far 0 81 0 - 6.4-89.7 HG2 ARG 78 - HD2 PRO 109 far 0 100 0 - 6.7-24.3 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 7.6-13.8 QE MET 83 - HD2 PRO 109 far 0 100 0 - 8.1-20.0 HG3 ARG 103 - HD2 PRO 409 far 0 68 0 - 8.3-86.4 HG2 ARG 78 - HD2 PRO 409 far 0 100 0 - 8.5-75.0 HB2 LEU 86 - HD2 PRO 409 far 0 100 0 - 9.5-77.4 HB2 LEU 62 - HD2 PRO 109 far 0 89 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 2 out of 19 assignments used, quality = 0.94: QD2 LEU 118 + HD3 PRO 109 OK 77 100 78 100 1.9-5.9 3939/1.8=57, ~3940=46, 3689/3.0=41, 3681/2.3=38...(23) QD1 LEU 118 + HD3 PRO 109 OK 74 83 90 100 2.0-6.3 3940/1.8=62, ~3939=38, 3924/3.6=36, 3681/2.3=33...(24) QD1 LEU 93 - HD3 PRO 109 poor 18 76 30 77 3.0-10.6 3275=51, 2.1/3276=42, ~3266=16, 1251/4.8=2 QG1 VAL 77 - HD3 PRO 109 far 10 98 10 - 4.3-23.4 QD2 LEU 118 - HD3 PRO 409 far 2 100 3 - 3.4-57.4 QG1 VAL 77 - HD3 PRO 409 far 2 98 3 - 5.2-48.6 QD1 LEU 118 - HD3 PRO 409 far 2 83 3 - 4.6-58.1 QD2 LEU 86 - HD3 PRO 109 far 2 78 3 - 4.3-14.9 QD1 LEU 93 - HD3 PRO 409 far 2 76 3 - 3.3-54.6 QG2 VAL 77 - HD3 PRO 109 far 2 68 3 - 4.7-21.0 QD2 LEU 86 - HD3 PRO 409 far 0 78 0 - 5.7-48.2 QG2 VAL 77 - HD3 PRO 409 far 0 68 0 - 5.8-46.1 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 5.8-13.6 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 6.1-14.8 QG2 ILE 100 - HD3 PRO 409 far 0 96 0 - 6.3-56.2 QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 7.1-12.1 QG1 VAL 88 - HD3 PRO 409 far 0 100 0 - 9.2-52.0 Violated in 3 structures by 0.14 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 5 assignments used, quality = 0.89: QB ALA 115 + HD3 PRO 109 OK 89 99 90 100 2.3-7.5 1686/1.8=90, 3686/3.0=83, 1682/2.3=75, 1684/3.0=61...(20) QB ALA 115 - HD3 PRO 409 far 2 99 3 - 5.9-57.3 HG LEU 62 - HD3 PRO 109 far 0 87 0 - 7.5-14.4 Violated in 6 structures by 0.37 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 2 out of 15 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 114 + HD3 PRO 109 OK 53 100 58 92 2.7-5.9 3856/3.6=45, 3680/2.3=29, 477/3.0=27, 5.0/3671=27...(12) QB GLU 85 - HD3 PRO 109 far 14 93 15 - 2.8-12.9 HB2 LEU 118 - HD3 PRO 109 far 10 96 10 - 4.8-9.1 QB GLN 105 - HD3 PRO 109 far 9 93 10 - 4.2-8.1 QB GLN 105 - HD3 PRO 409 far 2 93 3 - 4.3-68.4 QB PRO 75 - HD3 PRO 409 far 2 83 3 - 4.1-61.2 QB PRO 75 - HD3 PRO 109 far 2 83 3 - 5.4-19.2 HB2 LEU 118 - HD3 PRO 409 far 0 96 0 - 6.8-87.0 QB GLU 114 - HD3 PRO 409 far 0 100 0 - 7.0-69.9 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 7.3-13.2 QB GLU 85 - HD3 PRO 409 far 0 93 0 - 7.5-63.7 HG2 PRO 109 - HD3 PRO 409 far 0 100 0 - 7.5-89.7 QB GLU 67 - HD3 PRO 109 far 0 95 0 - 8.7-20.7 HG3 PRO 97 - HD3 PRO 109 far 0 98 0 - 8.9-17.1 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 7 assignments used, quality = 0.00: HD2 PRO 112 + HD3 PRO 109 far 2 99 3 - 5.0-10.5 HA ARG 74 + HD3 PRO 109 far 0 99 0 - 6.6-23.8 HA ALA 102 + HD3 PRO 109 far 0 99 0 - 6.7-12.8 HA ALA 102 + HD3 PRO 409 far 0 99 0 - 8.3-89.4 HD2 PRO 112 + HD3 PRO 409 far 0 99 0 - 8.8-85.0 HA PRO 98 + HD3 PRO 109 far 0 78 0 - 8.9-17.0 HA ARG 74 + HD3 PRO 409 far 0 99 0 - 9.2-76.0 Violated in 20 structures by 3.99 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 5 assignments used, quality = 0.87: QB ALA 115 + HD2 PRO 109 OK 87 99 88 100 2.4-8.0 1686=93, 3686/3.0=84, 3671/1.8=81, 1682/2.3=75...(20) QB ALA 115 - HD2 PRO 409 far 0 99 0 - 6.6-56.5 HG LEU 62 - HD2 PRO 109 far 0 87 0 - 9.0-15.0 Violated in 9 structures by 0.56 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 2 out of 19 assignments used, quality = 0.93: QD1 LEU 118 + HD2 PRO 109 OK 74 83 90 100 1.7-7.1 3940=63, 2.1/3939=41, 3924/3.6=35, 3681/2.3=33...(25) QD2 LEU 118 + HD2 PRO 109 OK 72 100 73 100 2.3-6.3 2.1/3940=53, 3939=47, 3689/3.0=40, 3681/2.3=37...(24) QD1 LEU 93 - HD2 PRO 109 far 13 76 18 - 3.5-11.5 QG1 VAL 77 - HD2 PRO 109 far 10 98 10 - 3.3-23.7 QG2 VAL 77 - HD2 PRO 109 far 3 68 5 - 3.5-21.4 QD2 LEU 118 - HD2 PRO 409 far 2 100 3 - 4.1-58.5 QG1 VAL 77 - HD2 PRO 409 far 2 98 3 - 4.4-48.2 QD2 LEU 86 - HD2 PRO 109 far 2 78 3 - 5.0-15.0 QD1 LEU 93 - HD2 PRO 409 far 2 76 3 - 2.0-53.6 QG2 VAL 77 - HD2 PRO 409 far 2 68 3 - 4.5-45.7 QD1 LEU 118 - HD2 PRO 409 far 0 83 0 - 5.2-59.2 QD2 LEU 86 - HD2 PRO 409 far 0 78 0 - 5.6-47.2 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 6.9-14.1 QG2 ILE 100 - HD2 PRO 409 far 0 96 0 - 7.4-57.2 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 7.6-15.8 QG1 VAL 88 - HD2 PRO 409 far 0 100 0 - 7.7-51.2 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 8.4-12.6 Violated in 7 structures by 0.22 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 2 out of 14 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 + HD2 PRO 109 OK 40 100 45 90 2.9-6.1 3856/3.6=39, 3680/2.3=26, 477/3.0=25, 5.0/1686=24...(12) QB GLU 85 - HD2 PRO 109 far 9 93 10 - 3.6-13.4 HB2 LEU 118 - HD2 PRO 109 far 7 96 8 - 4.0-9.7 QB GLN 105 - HD2 PRO 109 far 5 93 5 - 4.4-9.0 QB GLN 105 - HD2 PRO 409 far 2 93 3 - 5.0-67.2 QB PRO 75 - HD2 PRO 409 far 2 83 3 - 2.6-60.2 QB PRO 75 - HD2 PRO 109 far 0 83 0 - 5.1-20.4 QB GLU 85 - HD2 PRO 409 far 0 93 0 - 6.3-62.7 HB2 PRO 112 - HD2 PRO 109 far 0 97 0 - 6.7-13.1 HG2 PRO 109 - HD2 PRO 409 far 0 100 0 - 7.3-91.1 HB2 LEU 118 - HD2 PRO 409 far 0 96 0 - 7.8-88.3 QB GLU 114 - HD2 PRO 409 far 0 100 0 - 7.8-68.8 HB2 PRO 112 - HD2 PRO 409 far 0 97 0 - 8.8-85.6 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 3 assignments used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 109 - HD2 PRO 409 far 0 100 0 - 5.6-90.8 HA ARG 70 - HD2 PRO 109 far 0 85 0 - 7.3-24.1 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 3 assignments used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 HA MET 83 - HD3 PRO 109 far 0 100 0 - 5.3-18.3 HD2 PRO 109 - HD3 PRO 409 far 0 100 0 - 5.6-90.8 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 6 assignments used, quality = 0.00: HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 5.3-10.5 HA ARG 74 + HD2 PRO 109 far 0 99 0 - 6.7-24.1 HD2 PRO 112 + HD2 PRO 409 far 0 99 0 - 7.2-83.9 HA ARG 74 + HD2 PRO 409 far 0 99 0 - 7.6-75.3 HA ALA 102 + HD2 PRO 109 far 0 99 0 - 7.8-13.9 HA ALA 102 + HD2 PRO 409 far 0 99 0 - 8.8-89.9 Violated in 20 structures by 4.52 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 3 out of 15 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 + HG3 PRO 109 OK 70 100 80 88 1.7-5.7 3856/3.8=29, 477/2.3=26, 4.0/3698=22, 5.0/1682=18...(13) HB2 LEU 118 + HG3 PRO 109 OK 26 96 33 84 2.6-7.6 3.1/3681=24, 3.1/3681=21, ~3940=20, ~3939=18...(14) QB GLN 105 - HG3 PRO 109 far 7 93 8 - 4.2-9.7 QB GLU 85 - HG3 PRO 109 far 5 93 5 - 4.5-13.2 QB PRO 75 - HG3 PRO 409 far 2 83 3 - 4.2-60.5 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 5.7-12.0 QB PRO 75 - HG3 PRO 109 far 0 83 0 - 5.9-19.4 QB GLU 85 - HG3 PRO 409 far 0 93 0 - 6.3-63.0 QB GLN 105 - HG3 PRO 409 far 0 93 0 - 6.5-67.7 QB GLU 114 - HG3 PRO 409 far 0 100 0 - 7.2-69.2 HB2 LEU 118 - HG3 PRO 409 far 0 96 0 - 8.6-85.9 HG2 PRO 109 - HG3 PRO 409 far 0 100 0 - 8.7-88.7 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 9.3-15.1 QB GLU 67 - HG3 PRO 109 far 0 95 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 2 out of 18 assignments used, quality = 0.98: QD2 LEU 118 + HG3 PRO 109 OK 91 100 93 99 1.7-5.9 3939/2.3=46, 3689/2.3=44, 3685/2.3=35, ~3940=35...(22) QD1 LEU 118 + HG3 PRO 109 OK 80 83 98 99 1.7-4.7 3940/2.3=50, 3689/2.3=31, 3924/3.8=30, ~3939=29...(23) QD1 LEU 93 - HG3 PRO 109 far 11 76 15 - 2.0-10.6 QG1 VAL 77 - HG3 PRO 109 far 2 98 3 - 4.3-23.2 QD2 LEU 86 - HG3 PRO 109 far 2 78 3 - 3.5-14.7 QD1 LEU 93 - HG3 PRO 409 far 2 76 3 - 3.2-53.9 QD2 LEU 118 - HG3 PRO 409 far 0 100 0 - 5.0-56.5 QD2 LEU 86 - HG3 PRO 409 far 0 78 0 - 5.2-47.5 QG1 VAL 77 - HG3 PRO 409 far 0 98 0 - 5.5-48.0 QG2 VAL 77 - HG3 PRO 109 far 0 68 0 - 6.0-20.8 QG2 VAL 77 - HG3 PRO 409 far 0 68 0 - 6.3-45.5 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 6.6-15.1 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 6.6-12.9 QD1 LEU 118 - HG3 PRO 409 far 0 83 0 - 6.7-57.2 QG2 ILE 100 - HG3 PRO 409 far 0 96 0 - 7.2-55.3 QG1 VAL 88 - HG3 PRO 409 far 0 100 0 - 8.0-51.4 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 8.3-11.7 Violated in 3 structures by 0.03 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 6 assignments used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 HA PRO 109 - HG3 PRO 409 far 0 99 0 - 6.2-90.4 HB2 SER 79 - HG3 PRO 109 far 0 71 0 - 7.8-20.1 HA LEU 87 - HG3 PRO 109 far 0 71 0 - 8.1-17.9 HA SER 79 - HG3 PRO 109 far 0 71 0 - 8.5-21.2 HA LEU 87 - HG3 PRO 409 far 0 71 0 - 9.1-77.7 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 4 assignments used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 109 - HG3 PRO 409 far 0 100 0 - 6.4-89.7 HA MET 83 - HG3 PRO 109 far 0 100 0 - 8.0-17.9 HA MET 83 - HG3 PRO 409 far 0 100 0 - 9.6-77.3 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 3 assignments used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 109 - HG3 PRO 409 far 0 100 0 - 7.1-91.0 HA ARG 70 - HG3 PRO 109 far 0 85 0 - 8.3-23.2 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.64 A): 2 out of 18 assignments used, quality = 0.91: QD2 LEU 118 + HB3 PRO 109 OK 80 97 83 99 1.8-5.5 3689/1.8=53, 3939/3.0=43, 3681/2.3=35, ~3924=34...(23) QD1 LEU 118 + HB3 PRO 109 OK 57 65 88 99 1.8-6.0 3689/1.8=37, 3940/3.0=36, 3924/2.3=36, 3681/2.3=31...(22) QG1 VAL 77 - HB3 PRO 109 far 5 100 5 - 3.7-22.3 QD1 ILE 100 - HB3 PRO 109 far 4 71 5 - 4.5-13.7 QG1 VAL 77 - HB3 PRO 409 far 2 100 3 - 4.4-48.3 QG1 VAL 88 - HB3 PRO 109 far 2 100 3 - 4.6-11.1 QD2 LEU 118 - HB3 PRO 409 far 2 97 3 - 4.7-56.2 QD2 LEU 86 - HB3 PRO 409 far 2 92 3 - 3.8-47.2 QD2 LEU 86 - HB3 PRO 109 far 2 92 3 - 4.7-14.9 QG2 VAL 77 - HB3 PRO 409 far 0 85 0 - 5.6-45.9 QG2 VAL 77 - HB3 PRO 109 far 0 85 0 - 5.8-19.9 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 6.2-16.5 QD1 LEU 118 - HB3 PRO 409 far 0 65 0 - 6.9-56.9 QG2 ILE 100 - HB3 PRO 409 far 0 100 0 - 7.2-54.9 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 7.9-13.7 QG1 VAL 88 - HB3 PRO 409 far 0 100 0 - 8.0-52.0 Violated in 2 structures by 0.10 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.94: QB ALA 115 + HB3 PRO 109 OK 94 99 95 100 1.8-5.4 2.9/1283=66, 1682/2.3=59, 1684/1.8=59, 1686/3.0=52...(20) QB ALA 115 - HB3 PRO 409 far 0 99 0 - 6.3-57.3 HG LEU 62 - HB3 PRO 109 far 0 87 0 - 6.5-12.2 Violated in 9 structures by 0.18 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 SER 79 - HB3 PRO 109 far 0 85 0 - 7.1-18.4 HA SER 79 - HB3 PRO 109 far 0 85 0 - 7.7-19.3 HA PRO 109 - HB3 PRO 409 far 0 100 0 - 8.0-89.9 HB2 SER 79 - HB3 PRO 409 far 0 85 0 - 10.0-81.1 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 6 assignments used, quality = 0.00: HD2 ARG 70 + HB3 PRO 109 far 4 76 5 - 3.9-21.9 HD3 PRO 75 + HB3 PRO 109 far 0 65 0 - 6.4-20.2 HD3 PRO 75 + HB3 PRO 409 far 0 65 0 - 6.8-77.8 QD ARG 74 + HB3 PRO 109 far 0 97 0 - 7.2-23.1 HA LEU 73 + HB3 PRO 109 far 0 57 0 - 8.2-22.7 HA LEU 73 + HB3 PRO 409 far 0 57 0 - 9.0-73.3 Violated in 19 structures by 5.41 A. Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 26 assignments used, quality = 0.80: QD2 LEU 118 + HB2 PRO 109 OK 64 97 70 94 1.5-6.3 3685/1.8=27, 3939/3.0=26, 3681/2.3=23, ~3924=20...(22) QD1 LEU 118 + HB2 PRO 109 OK 45 65 75 91 1.7-6.2 3940/3.0=23, 3924/2.3=22, 3681/2.3=20, 3685/1.8=19...(21) QG1 VAL 77 - HB2 PRO 109 far 5 100 5 - 2.7-23.0 QG1 VAL 77 - HB2 PRO 409 far 2 100 3 - 3.6-48.1 QD2 LEU 118 - HB2 PRO 409 far 2 97 3 - 3.7-57.6 QD2 LEU 86 - HB2 PRO 409 far 2 92 3 - 4.1-46.5 QG2 VAL 77 - HB2 PRO 409 far 2 85 3 - 4.2-45.6 QD1 ILE 100 - HB3 PRO 426 far 2 66 3 - 4.4-46.7 QG2 VAL 77 - HB2 PRO 109 far 0 85 0 - 4.7-20.6 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 4.8-15.4 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 5.0-12.7 QD2 LEU 86 - HB2 PRO 109 far 0 92 0 - 5.3-14.8 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 5.3-11.7 QD1 LEU 118 - HB2 PRO 409 far 0 65 0 - 6.0-58.3 QG2 ILE 100 - HB2 PRO 409 far 0 100 0 - 6.2-56.2 QG2 ILE 100 - HB3 PRO 426 far 0 97 0 - 6.4-48.7 QG1 VAL 88 - HB2 PRO 409 far 0 100 0 - 6.7-52.4 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 7.6-18.1 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 8.1-13.2 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 8.1-17.2 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 8.1-17.6 QD1 ILE 100 - HB2 PRO 409 far 0 71 0 - 9.2-58.0 HB3 LEU 96 - HB3 PRO 426 far 0 88 0 - 9.7-71.0 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 9.9-17.8 Violated in 15 structures by 0.59 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 18 assignments used, quality = 0.00: HB2 ARG 108 + HB2 PRO 109 far 12 68 18 - 4.4-7.3 HB2 LEU 86 + HB2 PRO 109 far 0 71 0 - 5.6-18.1 HG LEU 86 + HB2 PRO 409 far 0 90 0 - 5.9-75.9 HG LEU 86 + HB2 PRO 109 far 0 90 0 - 6.4-19.1 HG LEU 84 + HB2 PRO 109 far 0 60 0 - 6.6-18.4 HB3 ARG 124 + HB3 PRO 126 far 0 95 0 - 6.7-11.2 HB3 ARG 74 + HB2 PRO 409 far 0 99 0 - 6.8-74.6 HG2 ARG 78 + HB2 PRO 109 far 0 81 0 - 7.1-23.9 HB2 LEU 86 + HB2 PRO 409 far 0 71 0 - 7.1-76.6 HG LEU 87 + HB2 PRO 109 far 0 85 0 - 7.1-19.9 HG2 ARG 78 + HB2 PRO 409 far 0 81 0 - 7.2-74.2 QE MET 83 + HB2 PRO 109 far 0 90 0 - 7.3-18.0 HB2 ARG 108 + HB2 PRO 409 far 0 68 0 - 7.6-91.7 HB3 ARG 74 + HB2 PRO 109 far 0 99 0 - 7.6-24.9 HB ILE 100 + HB3 PRO 426 far 0 66 0 - 7.9-78.2 HB ILE 100 + HB2 PRO 109 far 0 71 0 - 8.3-15.6 HB2 ARG 108 + HB3 PRO 426 far 0 64 0 - 9.1-73.8 HB ILE 100 + HB2 PRO 409 far 0 71 0 - 9.8-87.5 Violated in 20 structures by 1.80 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 9 assignments used, quality = 0.00: HA GLU 76 + HB3 PRO 109 far 8 65 13 - 3.8-24.7 HA LEU 118 + HB3 PRO 109 far 7 68 10 - 6.1-10.2 HA LEU 86 + HB3 PRO 109 far 2 73 3 - 5.9-16.5 HA LEU 86 + HB3 PRO 409 far 2 73 3 - 6.1-78.3 HA GLU 76 + HB3 PRO 409 far 0 65 0 - 6.5-78.4 HA ARG 103 + HB3 PRO 409 far 0 90 0 - 8.5-86.4 HA LEU 118 + HB3 PRO 409 far 0 68 0 - 8.8-84.9 HA ARG 103 + HB3 PRO 109 far 0 90 0 - 9.2-14.2 HA PRO 98 + HB3 PRO 109 far 0 100 0 - 9.9-20.7 Violated in 17 structures by 1.58 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 15 assignments used, quality = 0.00: HA GLU 76 + HB2 PRO 109 far 6 81 8 - 2.4-26.3 HA LEU 118 + HB2 PRO 109 far 4 83 5 - 4.6-10.7 HA GLU 76 + HB2 PRO 409 far 2 81 3 - 5.3-77.7 HA GLU 99 + HB3 PRO 426 far 2 76 3 - 4.9-79.6 HA ARG 103 + HB3 PRO 126 far 0 94 0 - 5.3-21.6 HA LEU 86 + HB2 PRO 409 far 0 87 0 - 5.3-77.6 HA LEU 86 + HB2 PRO 109 far 0 87 0 - 7.3-16.9 HA LEU 118 + HB2 PRO 409 far 0 83 0 - 8.0-86.5 HA LEU 118 + HB3 PRO 126 far 0 78 0 - 8.1-17.8 HA ARG 103 + HB3 PRO 426 far 0 94 0 - 8.3-76.2 HA GLU 99 + HB3 PRO 126 far 0 76 0 - 8.4-22.3 HA PRO 98 + HB2 PRO 109 far 0 97 0 - 8.4-19.4 HA ARG 103 + HB2 PRO 409 far 0 97 0 - 8.7-88.1 HA ARG 103 + HB2 PRO 109 far 0 97 0 - 9.0-13.3 HA PRO 98 + HB3 PRO 426 far 0 93 0 - 9.3-75.0 Violated in 18 structures by 2.51 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.30 A): 1 out of 4 assignments used, quality = 0.96: H GLY 110 + HA PRO 109 OK 96 97 100 99 2.2-3.6 560=93, 2.9/3711=38, 538/553=31, 1254/3856=18...(13) H GLU 113 - HA PRO 109 far 7 100 8 - 4.1-8.2 H GLY 110 - HA PRO 409 far 0 97 0 - 6.6-89.3 H GLU 113 - HA PRO 409 far 0 100 0 - 8.1-89.0 Violated in 7 structures by 0.09 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 2 out of 5 assignments used, quality = 0.93: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 1.4-4.3 4.0=100 H GLU 113 + HB3 PRO 109 OK 56 98 60 95 2.6-7.7 543/1283=64, 550/3740=40, 1692/3686=30, 537/1261=28...(9) H GLY 110 - HB3 PRO 409 far 0 85 0 - 7.2-88.1 H VAL 88 - HB3 PRO 109 far 0 78 0 - 7.7-14.8 H GLU 113 - HB3 PRO 409 far 0 98 0 - 8.8-87.1 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 1.4-4.7 4.0=100 H GLU 113 - HB2 PRO 109 poor 20 100 20 - 2.8-8.0 H GLY 110 - HB2 PRO 409 far 0 97 0 - 8.7-87.3 H GLU 113 - HB2 PRO 409 far 0 100 0 - 8.7-87.6 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 1 out of 8 assignments used, quality = 0.74: H ALA 115 + HG3 PRO 109 OK 74 78 95 100 2.7-6.4 3703/2.3=80, 2.9/1682=69, 3704/2.3=54, ~3686=52...(24) H VAL 104 - HG3 PRO 109 far 10 100 10 - 5.5-11.2 H VAL 104 - HG3 PRO 409 far 2 100 3 - 6.4-88.2 H GLY 128 - HG3 PRO 109 far 2 60 3 - 5.5-24.8 H ALA 115 - HG3 PRO 409 far 0 78 0 - 7.5-88.8 H GLY 121 - HG3 PRO 109 far 0 100 0 - 7.7-11.8 H ARG 70 - HG3 PRO 109 far 0 99 0 - 8.1-21.2 H LEU 73 - HG3 PRO 109 far 0 76 0 - 8.2-21.6 Violated in 4 structures by 0.14 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 12 assignments used, quality = 0.00: H VAL 104 + HG2 PRO 109 far 10 97 10 - 4.8-12.3 H VAL 104 + HG2 PRO 409 far 2 97 3 - 5.1-89.8 H VAL 104 + HG3 PRO 97 far 0 95 0 - 5.9-8.7 H GLY 121 + HG3 PRO 397 far 0 95 0 - 6.1-86.7 H ARG 124 + HG3 PRO 97 far 0 69 0 - 6.2-18.0 H GLY 121 + HG3 PRO 97 far 0 95 0 - 6.3-16.8 H LEU 73 + HG2 PRO 109 far 0 92 0 - 7.0-23.2 H ARG 124 + HG3 PRO 98 far 0 67 0 - 7.5-20.3 H GLY 121 + HG2 PRO 109 far 0 97 0 - 7.8-12.7 H ARG 124 + HG3 PRO 397 far 0 69 0 - 7.9-84.3 H ARG 70 + HG2 PRO 109 far 0 92 0 - 8.6-22.2 H VAL 104 + HG3 PRO 98 far 0 93 0 - 9.6-10.8 Violated in 20 structures by 1.54 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 6 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.2-4.4 1261=100, 553/2.3=92, 566/1283=72, 538/4.0=67...(20) H GLN 107 - HB3 PRO 109 poor 20 100 20 - 5.5-8.1 HE21 GLN 107 - HB3 PRO 109 far 10 65 15 - 3.3-10.3 H GLN 107 - HB3 PRO 409 far 2 100 3 - 6.1-89.9 H SER 111 - HB3 PRO 409 far 2 100 3 - 6.1-87.1 HE21 GLN 107 - HB3 PRO 409 far 2 65 3 - 5.1-84.9 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 7 assignments used, quality = 0.90: H ALA 115 + HB3 PRO 109 OK 90 95 95 100 2.0-4.6 1283=89, 2.9/3686=71, 573/2.3=67, 3698/2.3=58...(24) H VAL 104 - HB3 PRO 109 far 0 99 0 - 6.4-13.2 H ARG 70 - HB3 PRO 109 far 0 100 0 - 6.6-19.6 H VAL 104 - HB3 PRO 409 far 0 99 0 - 6.9-87.8 H GLY 128 - HB3 PRO 109 far 0 83 0 - 7.5-26.1 H GLY 121 - HB3 PRO 109 far 0 99 0 - 7.7-12.0 H ALA 115 - HB3 PRO 409 far 0 95 0 - 8.0-88.5 Violated in 1 structures by 0.01 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 2 out of 8 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 2.3-5.2 1261/1.8=97, 553/2.3=92, 538/4.0=66, 1262/2.3=51...(17) H GLN 107 + HB2 PRO 109 OK 34 100 35 97 4.6-8.1 529/3.0=77, ~3616=36, 491/7.1=32, 3707/3.0=23...(12) HE21 GLN 107 - HB2 PRO 109 poor 18 65 28 - 1.7-10.5 HE21 GLN 107 - HB2 PRO 409 far 2 65 3 - 6.0-86.5 HE21 GLN 107 - HB3 PRO 126 far 2 61 3 - 4.9-20.9 H SER 111 - HB2 PRO 409 far 0 100 0 - 6.6-86.6 H GLN 107 - HB2 PRO 409 far 0 100 0 - 6.8-91.4 H GLN 107 - HB3 PRO 126 far 0 98 0 - 8.9-24.5 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 7 assignments used, quality = 0.90: H ALA 115 + HB3 PRO 109 OK 90 95 95 100 2.0-4.6 1283=89, 2.9/3686=71, 573/2.3=67, 3698/2.3=58...(24) H VAL 104 - HB3 PRO 109 far 0 99 0 - 6.4-13.2 H ARG 70 - HB3 PRO 109 far 0 100 0 - 6.6-19.6 H VAL 104 - HB3 PRO 409 far 0 99 0 - 6.9-87.8 H GLY 128 - HB3 PRO 109 far 0 83 0 - 7.5-26.1 H GLY 121 - HB3 PRO 109 far 0 99 0 - 7.7-12.0 H ALA 115 - HB3 PRO 409 far 0 95 0 - 8.0-88.5 Violated in 1 structures by 0.01 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 2 out of 11 assignments used, quality = 0.81: H ALA 115 + HB2 PRO 109 OK 66 95 70 100 2.2-5.8 1283/1.8=74, 573/2.3=46, 2.9/1684=40, 3698/2.3=37...(23) H GLY 128 + HB3 PRO 126 OK 44 78 93 60 2.2-6.0 3152/1.8=37, 2.5/4077=17, 7.1=14, ~1066=7 H ARG 70 - HB2 PRO 109 far 0 100 0 - 5.8-20.6 H GLY 121 - HB3 PRO 126 far 0 97 0 - 6.3-16.6 H VAL 104 - HB2 PRO 409 far 0 99 0 - 6.5-89.4 H VAL 104 - HB2 PRO 109 far 0 99 0 - 6.6-12.3 H GLY 121 - HB2 PRO 109 far 0 99 0 - 6.7-12.5 H ALA 115 - HB2 PRO 409 far 0 95 0 - 6.8-88.9 H GLY 128 - HB2 PRO 109 far 0 83 0 - 7.3-24.8 H VAL 104 - HB3 PRO 426 far 0 97 0 - 7.5-74.8 H VAL 104 - HB3 PRO 126 far 0 97 0 - 8.1-20.1 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 7 assignments used, quality = 0.98: H ARG 108 + HD2 PRO 109 OK 98 100 100 98 1.5-3.6 4.8=86, 1247/2.3=44, 3.9/3669=34, 1249/2.3=30...(11) H ARG 108 - HD2 PRO 409 far 2 100 3 - 5.9-92.7 H LEU 84 - HD2 PRO 109 far 1 57 3 - 5.7-18.9 H ARG 78 - HD2 PRO 109 far 0 98 0 - 6.1-23.7 H ARG 78 - HD2 PRO 409 far 0 98 0 - 8.1-76.7 H LEU 73 - HD2 PRO 109 far 0 68 0 - 8.4-22.6 H LEU 73 - HD2 PRO 409 far 0 68 0 - 9.5-75.3 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 6 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 100 100 100 100 2.8-5.9 529/1.8=98, 491/3706=78, ~3616=58, 1233/6.6=50...(15) H SER 111 + HD2 PRO 109 OK 92 95 98 100 3.4-6.5 1261/3.0=88, 553/3.6=82, 3702/3.0=57, 1263/3674=57...(16) HE21 GLN 107 + HD2 PRO 109 OK 53 85 73 85 2.2-8.5 7.3/3706=36, 508/6.8=36, 3708/1.8=22, 3920/3940=20...(7) H SER 111 - HD2 PRO 409 far 2 95 3 - 6.7-87.1 HE21 GLN 107 - HD2 PRO 409 far 2 85 3 - 6.3-87.7 H GLN 107 - HD2 PRO 409 far 0 100 0 - 7.6-92.3 Violated in 1 structures by 0.01 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 3 out of 6 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 2.7-4.8 529=97, 491/4.8=75, 3.3/3616=57, 1232/7.2=41...(15) H SER 111 + HD3 PRO 109 OK 92 95 98 100 3.5-6.5 1261/3.0=88, 553/3.6=82, 1263/3671=57, 3702/3.0=57...(19) HE21 GLN 107 + HD3 PRO 109 OK 73 85 93 92 3.6-7.4 3.8/3616=53, 6.6/529=43, 508/6.8=36, 3707/1.8=18...(9) H GLN 107 - HD3 PRO 409 far 2 100 3 - 6.9-91.4 H SER 111 - HD3 PRO 409 far 2 95 3 - 7.0-88.3 HE21 GLN 107 - HD3 PRO 409 far 2 85 3 - 6.7-86.4 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 6 assignments used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 1.3-3.5 4.8=100 H ARG 108 - HD3 PRO 409 far 2 100 3 - 4.9-92.5 H LEU 84 - HD3 PRO 109 far 0 57 0 - 6.4-19.4 H LEU 73 - HD3 PRO 109 far 0 68 0 - 6.7-22.0 H ARG 78 - HD3 PRO 109 far 0 98 0 - 7.3-23.3 H ARG 78 - HD3 PRO 409 far 0 98 0 - 9.7-77.8 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.97: HA PRO 109 + HA2 GLY 110 OK 97 100 100 97 4.3-4.9 3693/2.9=77, 553/3.5=54, 5.2=51, 3856/3712=15...(9) HB2 SER 79 - HA2 GLY 110 far 5 95 5 - 5.6-16.8 HA SER 79 - HA2 GLY 110 far 0 95 0 - 5.9-18.2 HA PRO 109 - HA2 GLY 410 far 0 100 0 - 6.0-87.0 Violated in 20 structures by 0.44 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 2 out of 19 assignments used, quality = 0.91: QB GLU 114 + HA2 GLY 110 OK 78 89 88 100 2.2-7.0 3857/3.5=78, 3856/3711=62, 1254/2.9=53, ~1253=52...(24) HG2 PRO 109 + HA2 GLY 110 OK 62 98 65 97 4.4-7.5 3.8/3711=76, 6.4=58, 1254/2.9=33, ~1256=30...(8) HB2 PRO 112 - HA2 GLY 110 far 17 100 18 - 5.3-10.1 QB GLU 85 - HA2 GLY 110 poor 16 68 43 55 2.8-10.1 3043/2.9=54, 3738/3722=3 QB GLU 114 - HA2 GLY 410 far 7 89 8 - 5.3-65.9 HB2 LEU 118 - HA2 GLY 110 far 6 73 8 - 5.7-11.1 HB2 PRO 112 - HA2 GLY 410 far 2 100 3 - 6.2-88.2 QB GLU 85 - HA2 GLY 410 far 2 68 3 - 4.4-67.3 QB GLN 105 - HA2 GLY 110 lone 1 100 30 2 3.5-13.0 QB PRO 75 - HA2 GLY 110 lone 0 99 35 1 2.8-15.5 QB PRO 75 - HA2 GLY 410 far 0 99 0 - 7.3-65.0 HB3 PRO 58 - HA2 GLY 110 far 0 78 0 - 7.7-14.6 HG2 PRO 109 - HA2 GLY 410 far 0 98 0 - 7.9-84.8 QB GLN 105 - HA2 GLY 410 far 0 100 0 - 8.0-67.6 QG PRO 126 - HA2 GLY 410 far 0 60 0 - 8.0-50.6 QB GLN 59 - HA2 GLY 110 far 0 95 0 - 8.1-14.3 HB2 LEU 118 - HA2 GLY 410 far 0 73 0 - 8.6-82.0 QB GLU 67 - HA2 GLY 110 far 0 71 0 - 9.3-18.4 HG3 PRO 97 - HA2 GLY 110 far 0 100 0 - 9.9-19.6 Violated in 1 structures by 0.01 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 2 out of 6 assignments used, quality = 0.83: QD1 LEU 89 + HA2 GLY 110 OK 76 93 85 96 2.0-7.5 3194/3.5=59, 3715/1.8=54, 3193/5.0=46, 1258/2.9=46...(6) QD2 LEU 93 + HA2 GLY 110 OK 29 100 38 78 1.8-10.5 3276/7.1=27, 3715/1.8=24, 1258/2.9=16, 1264/3.5=15...(11) QD1 LEU 89 - HA2 GLY 410 far 7 93 8 - 4.8-57.9 HG LEU 73 - HA2 GLY 110 far 0 97 0 - 8.0-19.0 QD2 LEU 93 - HA2 GLY 410 far 0 100 0 - 8.4-58.1 Violated in 7 structures by 0.66 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 2 out of 11 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 3.9-5.7 5.4=100 HB3 GLU 113 + HA2 GLY 110 OK 22 65 43 79 3.5-11.1 6.1/3712=21, 4.0/3718=20, 8.6/3722=20, 3773/6.6=14...(13) HB3 PRO 112 - HA2 GLY 110 far 16 89 18 - 4.8-9.4 HB2 LYS 80 - HA2 GLY 110 far 13 87 15 - 3.8-18.3 HG LEU 96 - HA2 GLY 110 far 4 89 5 - 6.3-16.1 HB3 PRO 109 - HA2 GLY 410 far 2 100 3 - 6.3-85.8 HB3 PRO 112 - HA2 GLY 410 far 2 89 3 - 5.0-87.6 QB ALA 61 - HA2 GLY 110 far 0 100 0 - 7.0-14.5 HB3 ARG 103 - HA2 GLY 110 far 0 71 0 - 7.2-17.0 HB3 GLU 113 - HA2 GLY 410 far 0 65 0 - 8.6-91.2 HB3 ARG 103 - HA2 GLY 410 far 0 71 0 - 9.9-81.4 Violated in 2 structures by 0.02 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.79: QD1 LEU 89 + HA3 GLY 110 OK 70 93 78 97 1.7-7.6 3194/3.5=60, 3713/1.8=58, 3193/5.0=47, 1258/2.9=47...(6) QD2 LEU 93 + HA3 GLY 110 OK 31 100 40 78 2.0-10.5 3276/7.1=28, 3713/1.8=22, 1258/2.9=17, 1264/3.5=16...(10) QD1 LEU 89 - HA3 GLY 410 far 7 93 8 - 4.5-57.0 ?HB3 LEU 73 - HA3 GLY 110 far 5 98 5 - 5.5-17.5 HG LEU 73 - HA3 GLY 110 far 0 97 0 - 6.7-17.3 QD2 LEU 93 - HA3 GLY 410 far 0 100 0 - 7.5-57.5 Violated in 8 structures by 0.70 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 4 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 2.5-3.5 3.5=100 H GLN 107 - HA2 GLY 110 poor 18 92 20 - 3.7-10.9 H SER 111 - HA2 GLY 410 far 2 99 3 - 3.0-89.6 H GLN 107 - HA2 GLY 410 far 0 92 0 - 8.9-86.4 Violated in 0 structures by 0.00 A. Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.3-3.0 2.9=100 H GLU 113 + HA2 GLY 110 OK 32 99 38 85 3.2-8.6 545/5.0=25, 537/3.5=19, 550/6.3=18, 549/6.6=16...(19) H GLY 110 - HA2 GLY 410 far 2 100 3 - 4.6-89.2 H GLU 113 - HA2 GLY 410 far 0 99 0 - 5.2-91.1 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 2.8-3.5 3.5=100 H GLN 107 - HA3 GLY 110 poor 10 92 28 41 3.2-10.8 529/7.1=19, 491/8.5=12, 3702/5.4=7, 538/2.9=6 H SER 111 - HA3 GLY 410 far 2 99 3 - 4.1-89.6 H GLN 107 - HA3 GLY 410 far 0 92 0 - 7.6-86.3 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 2 out of 6 assignments used, quality = 0.97: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.8 2.9=100 H GLU 113 + HA3 GLY 110 OK 27 100 35 78 3.2-8.7 545/5.0=26, 537/3.5=20, 550/6.3=19, 3718/1.8=18...(11) H VAL 88 - HA3 GLY 110 far 2 60 3 - 4.3-13.1 H GLU 113 - HA3 GLY 410 far 0 100 0 - 5.3-90.0 H GLY 110 - HA3 GLY 410 far 0 96 0 - 5.9-89.1 H VAL 88 - HA3 GLY 410 far 0 60 0 - 7.6-82.2 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 9 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 108 - HB3 SER 111 poor 15 99 28 54 3.4-10.0 2.9/500=19, 3.4/3632=16, 3635/3638=12, 554/3.8=11...(7) HA3 GLY 110 - HB3 SER 111 far 11 60 18 - 3.9-6.1 HA3 GLY 110 - HB3 SER 411 far 0 60 0 - 5.6-91.3 HA GLN 107 - HB3 SER 111 far 0 87 0 - 6.5-12.3 HA ARG 108 - HB3 SER 411 far 0 99 0 - 7.2-90.9 HB2 SER 111 - HB3 SER 411 far 0 100 0 - 7.3-93.2 HA GLN 107 - HB3 SER 411 far 0 87 0 - 9.3-85.9 HA ALA 61 - HB3 SER 111 far 0 99 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 3.88 A): 1 out of 7 assignments used, quality = 0.51: HA2 GLY 110 + HB3 SER 111 OK 51 76 78 87 3.9-6.1 3728/1.8=30, 6.3=24, ~559=21, 6.6/3733=19...(17) HA GLU 81 - HB3 SER 111 far 10 98 10 - 3.7-15.3 HA2 GLY 110 - HB3 SER 411 far 0 76 0 - 5.5-92.4 HD2 PRO 97 - HB3 SER 111 far 0 73 0 - 6.8-16.7 HD3 PRO 58 - HB3 SER 111 far 0 65 0 - 7.0-14.6 HA GLU 54 - HB3 SER 111 far 0 97 0 - 8.9-20.1 HA GLU 81 - HB3 SER 411 far 0 98 0 - 9.8-89.5 Violated in 20 structures by 1.02 A. Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.2-3.0 3.0=100 HA SER 111 - HB3 SER 411 far 0 100 0 - 6.2-91.1 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 3 assignments used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.1-4.0 3.8=100 H GLN 107 - HB3 SER 111 far 5 99 5 - 5.9-11.6 H SER 111 - HB3 SER 411 far 0 100 0 - 6.7-91.0 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 6 assignments used, quality = 0.99: H GLU 113 + HB3 SER 111 OK 97 100 98 100 2.3-6.0 550/1.8=93, 545/3.0=66, 549/3733=66, 548=43...(18) H GLY 110 + HB3 SER 111 OK 71 96 75 100 4.5-6.6 2.9/3722=79, 538/3.8=63, 559/3.0=54, 7.3=26...(15) H VAL 88 - HB3 SER 111 far 5 60 8 - 3.3-10.9 H GLU 113 - HB3 SER 411 far 2 100 3 - 5.7-92.5 H VAL 88 - HB3 SER 411 far 2 60 3 - 5.7-84.6 H GLY 110 - HB3 SER 411 far 0 96 0 - 7.4-90.6 Violated in 2 structures by 0.02 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-3.0 3.0=100 HA SER 111 - HB2 SER 411 far 0 100 0 - 5.6-91.2 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 2 out of 14 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 OK 50 90 63 89 3.9-6.0 3.5/550=37, 3.6/3734=36, 3.6/3762=30, 3731/3.0=22...(11) HD2 PRO 75 - HB2 SER 111 far 10 100 10 - 3.8-16.3 HA GLN 105 - HB2 SER 111 far 4 78 5 - 4.4-13.4 HA PHE 92 - HB2 SER 111 far 2 100 3 - 4.6-13.6 HA PRO 112 - HB2 SER 411 far 2 90 3 - 1.8-91.6 HB3 SER 79 - HB2 SER 111 far 0 100 0 - 5.2-16.4 HA GLN 91 - HB2 SER 111 far 0 68 0 - 6.9-15.3 HB3 SER 79 - HB2 SER 411 far 0 100 0 - 7.0-88.8 HB3 SER 111 - HB2 SER 411 far 0 100 0 - 7.3-93.2 HA ILE 100 - HB2 SER 111 far 0 92 0 - 7.7-18.0 HA GLN 71 - HB2 SER 111 far 0 89 0 - 8.4-19.4 QA GLY 121 - HB2 SER 111 far 0 85 0 - 9.0-15.8 QA GLY 121 - HB2 SER 411 far 0 85 0 - 9.7-59.9 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 2 out of 10 assignments used, quality = 0.78: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 1.0-4.5 1.8/3734=76, 4.9=57, ~3733=53, ~3732=42...(18) HA2 GLY 110 + HB2 SER 111 OK 44 90 50 98 3.8-6.2 3722/1.8=78, 3.5/554=39, 6.3=27, 3730/3.0=25...(13) HA GLU 81 - HB2 SER 111 far 17 100 18 - 3.8-13.8 HA2 GLY 110 - HB2 SER 411 far 2 90 3 - 5.4-91.8 HD3 PRO 112 - HB2 SER 411 far 2 60 3 - 4.8-90.0 HD3 PRO 58 - HB2 SER 111 far 0 83 0 - 5.6-15.4 HD2 PRO 97 - HB2 SER 111 far 0 89 0 - 6.3-16.8 HA GLU 54 - HB2 SER 111 far 0 100 0 - 8.1-20.5 HA GLU 81 - HB2 SER 411 far 0 100 0 - 9.4-90.1 HA ARG 48 - HB2 SER 111 far 0 100 0 - 9.6-20.7 Violated in 2 structures by 0.01 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 8 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-3.0 3.0=100 HA3 GLY 110 - HA SER 111 poor 18 60 30 - 4.4-5.2 HA ARG 108 - HA SER 111 poor 10 99 30 33 3.8-9.9 554/3.0=13, 6.6/559=9, 3721/3.0=6, ~1262=4...(6) HA3 GLY 110 - HA SER 411 far 2 60 3 - 2.9-88.6 HA GLN 107 - HA SER 111 far 0 87 0 - 5.1-12.0 HB2 SER 111 - HA SER 411 far 0 100 0 - 5.6-91.2 HA ARG 108 - HA SER 411 far 0 99 0 - 5.6-88.2 HA GLN 107 - HA SER 411 far 0 87 0 - 8.1-83.3 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 2 out of 13 assignments used, quality = 0.99: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-4.0 3.8=98, 1.8/3732=77, 2.3/3767=43, 3762/3.0=42...(22) HA2 GLY 110 + HA SER 111 OK 88 100 93 95 4.4-5.2 5.0=41, 2.9/559=31, 3722/3.0=30, ~538=22...(17) HA VAL 104 - HA SER 111 far 8 78 10 - 3.4-12.7 HA2 GLY 110 - HA SER 411 far 3 100 3 - 3.2-89.7 HA GLU 81 - HA SER 111 far 2 93 3 - 4.0-13.7 HA LYS 80 - HA SER 111 far 2 60 3 - 5.2-15.2 HA ARG 66 - HA SER 111 far 0 85 0 - 5.4-11.5 HA GLU 113 - HA SER 111 far 0 81 0 - 5.8-7.7 HD3 PRO 112 - HA SER 411 far 0 95 0 - 7.0-87.3 HD3 PRO 58 - HA SER 111 far 0 100 0 - 7.4-16.4 HA GLU 113 - HA SER 411 far 0 81 0 - 8.3-89.7 HD2 PRO 97 - HA SER 111 far 0 100 0 - 8.5-17.6 QA GLY 128 - HA SER 111 far 0 85 0 - 9.9-27.8 Violated in 4 structures by 0.02 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 2 out of 13 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.2-3.0 3.0=100 HA PRO 112 + HA SER 111 OK 96 98 100 98 4.4-4.9 3.6/3732=50, 4.8=46, 3.5/545=39, 3.8/3767=33...(14) HA GLN 105 - HA SER 111 far 7 92 8 - 3.2-12.1 HB3 SER 79 - HA SER 111 far 2 99 3 - 3.5-16.8 HA PRO 112 - HA SER 411 far 2 98 3 - 4.5-88.9 HD2 PRO 75 - HA SER 111 far 2 97 3 - 5.2-18.6 HA PHE 92 - HA SER 111 far 0 100 0 - 5.4-11.9 HB3 SER 111 - HA SER 411 far 0 100 0 - 6.2-91.1 HA ILE 100 - HA SER 111 far 0 78 0 - 7.1-18.3 HA GLN 91 - HA SER 111 far 0 85 0 - 7.4-13.1 QA GLY 121 - HA SER 111 far 0 96 0 - 8.8-15.2 HA GLN 105 - HA SER 411 far 0 92 0 - 9.0-87.3 HB3 SER 79 - HA SER 411 far 0 99 0 - 9.4-86.1 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 5 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.3-3.8 3.8=88, 3733/3.0=47, 3734/3.0=47, 2.3/3767=39...(23) HA ALA 102 - HA SER 111 far 0 100 0 - 6.3-17.4 HA ARG 74 - HA SER 111 far 0 100 0 - 6.8-18.3 HD2 PRO 112 - HA SER 411 far 0 100 0 - 8.2-88.4 HA PRO 98 - HA SER 111 far 0 63 0 - 9.1-19.7 Violated in 9 structures by 0.07 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 1 out of 7 assignments used, quality = 0.99: HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 1.2-3.6 3732/3.0=63, 3734/1.8=60, 4.9=55, ~3762=45...(18) HA ARG 74 - HB3 SER 111 far 0 99 0 - 5.7-18.1 HA ALA 63 - HB3 SER 111 far 0 73 0 - 6.0-13.8 HA TYR 52 - HB3 SER 111 far 0 73 0 - 6.3-15.9 HD2 PRO 112 - HB3 SER 411 far 0 99 0 - 7.0-90.4 HA ALA 102 - HB3 SER 111 far 0 99 0 - 7.6-17.8 HA ALA 63 - HB3 SER 411 far 0 73 0 - 9.8-88.1 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 6 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.0-4.1 3763=69, 3732/3.0=64, 1.8/3762=62, 3733/1.8=61...(20) HA ARG 74 - HB2 SER 111 far 2 98 3 - 5.3-17.7 HD2 PRO 112 - HB2 SER 411 far 0 99 0 - 5.7-91.1 HA ALA 102 - HB2 SER 111 far 0 98 0 - 7.2-18.2 HA PRO 98 - HB2 SER 111 far 0 83 0 - 8.6-21.1 HA GLN 64 - HB2 SER 111 far 0 81 0 - 9.9-15.9 Violated in 1 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-4.2 3.8=100 H GLN 107 - HB2 SER 111 far 12 99 13 - 5.6-11.8 H SER 111 - HB2 SER 411 far 2 100 3 - 5.9-90.4 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 2 out of 6 assignments used, quality = 0.99: H GLU 113 + HB2 SER 111 OK 97 100 98 100 2.1-5.9 550=100, 545/3.0=61, 549/3734=56, 3725/1.8=42...(15) H GLY 110 + HB2 SER 111 OK 43 96 45 99 4.5-6.8 538/3.8=59, ~3722=50, 559/3.0=49, 4.0/3740=36...(11) H VAL 88 - HB2 SER 111 far 5 60 8 - 3.5-10.2 H GLU 113 - HB2 SER 411 far 2 100 3 - 5.1-92.0 H VAL 88 - HB2 SER 411 far 2 60 3 - 5.2-85.2 H GLY 110 - HB2 SER 411 far 0 96 0 - 6.9-90.0 Violated in 2 structures by 0.09 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 2 out of 7 assignments used, quality = 0.88: QD1 LEU 89 + HA SER 111 OK 83 92 93 97 1.6-5.3 3193=76, 1264/3.0=47, ~3199=28, 3775/3732=24...(8) QD2 LEU 93 + HA SER 111 OK 29 100 58 50 2.3-8.0 3753/3.8=14, 1264/3.0=13, 3775/3732=11, 3715/5.0=8...(9) HG LEU 73 - HA SER 111 far 2 98 3 - 4.2-16.3 ?HB3 LEU 73 - HA SER 111 far 2 98 3 - 4.8-17.5 QD1 LEU 89 - HA SER 411 far 2 92 3 - 3.8-57.3 QD2 LEU 93 - HA SER 411 far 0 100 0 - 7.9-56.9 Violated in 5 structures by 0.25 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 3 out of 19 assignments used, quality = 0.99: HB2 PRO 112 + HB3 SER 111 OK 92 100 93 100 4.5-6.9 3.0/3733=87, ~3734=64, ~3762=59, ~3732=51...(22) QB GLU 114 + HB3 SER 111 OK 80 95 88 96 1.7-7.6 3857/3.8=78, ~572=37, 6.3/3725=23, 3712/3722=22...(10) HG2 PRO 109 + HB3 SER 111 OK 26 100 28 93 5.0-9.0 ~3740=47, 6.4/3722=44, 2.3/3739=23, 5.0/3725=22...(10) QB GLU 85 - HB3 SER 111 poor 13 78 60 29 1.8-8.4 3043/7.3=24, 3712/3722=4 QB GLN 105 - HB3 SER 111 far 5 99 5 - 3.8-13.3 QB GLU 114 - HB3 SER 411 far 5 95 5 - 4.0-67.2 QB GLU 85 - HB3 SER 411 far 4 78 5 - 4.9-68.5 HB3 PRO 58 - HB3 SER 111 far 3 68 5 - 3.5-12.6 HB2 PRO 112 - HB3 SER 411 far 2 100 3 - 4.6-89.5 QB GLN 59 - HB3 SER 111 far 2 98 3 - 6.3-12.4 QB GLU 67 - HB3 SER 111 far 2 81 3 - 5.5-15.6 QB PRO 75 - HB3 SER 111 lone 0 96 33 1 2.9-14.9 HB2 LEU 118 - HB3 SER 411 far 0 83 0 - 7.3-83.3 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 7.5-11.6 HG3 PRO 97 - HB3 SER 111 far 0 100 0 - 7.8-17.3 HG2 PRO 109 - HB3 SER 411 far 0 100 0 - 8.3-86.2 QB GLN 59 - HB3 SER 411 far 0 98 0 - 8.5-68.5 HB2 GLU 60 - HB3 SER 111 far 0 71 0 - 9.4-17.0 HB3 PRO 58 - HB3 SER 411 far 0 68 0 - 9.6-89.4 Violated in 6 structures by 0.08 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 3 out of 11 assignments used, quality = 0.90: HB3 PRO 112 + HB3 SER 111 OK 79 93 85 100 4.8-6.8 3.0/3733=80, ~3734=56, ~3762=51, ~3763=43...(22) HB3 PRO 109 + HB3 SER 111 OK 40 99 43 95 3.4-7.1 1261/3.8=69, 5.4/3722=48, 3740/1.8=33, 4.0/3725=24...(9) HB3 GLU 113 + HB3 SER 111 OK 21 73 35 81 4.3-8.5 4.0/3725=33, 8.0/3733=22, 8.6=17, 6.2/3738=14...(10) HB2 LYS 80 - HB3 SER 111 far 8 81 10 - 3.9-17.2 HG LEU 96 - HB3 SER 111 far 4 83 5 - 4.3-13.6 HB3 PRO 112 - HB3 SER 411 far 2 93 3 - 4.3-88.8 QB ALA 61 - HB3 SER 111 far 0 100 0 - 6.7-11.4 HB3 PRO 109 - HB3 SER 411 far 0 99 0 - 6.9-87.2 HB2 ARG 74 - HB3 SER 111 far 0 65 0 - 7.9-19.1 HB3 GLU 113 - HB3 SER 411 far 0 73 0 - 7.9-92.6 HB3 ARG 103 - HB3 SER 111 far 0 78 0 - 9.7-16.4 Violated in 8 structures by 0.14 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.00 A): 1 out of 7 assignments used, quality = 0.36: HB3 PRO 109 + HB2 SER 111 OK 36 92 45 87 3.5-8.0 1261/3.8=68, 5.4/3728=22, 3694/550=20, 4.0/3736=20...(6) HB2 LYS 80 - HB2 SER 111 far 10 100 10 - 3.7-18.3 QB ARG 66 - HB2 SER 111 poor 10 97 40 25 2.7-9.7 2427/8317=14, 185/3762=10, 185/8.7=3 HG LEU 96 - HB2 SER 111 far 7 100 8 - 4.1-13.8 QB ALA 61 - HB2 SER 111 far 2 78 3 - 6.4-11.8 HB3 PRO 109 - HB2 SER 411 far 0 92 0 - 7.7-86.6 QB ARG 66 - HB2 SER 411 far 0 97 0 - 9.1-67.0 Violated in 15 structures by 1.52 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 2 out of 14 assignments used, quality = 0.40: HB2 LEU 89 + HA PRO 112 OK 24 100 28 86 2.3-9.9 3758/3.6=38, 6.4/3743=35, 3.1/3744=34, ~3793=17...(8) HG3 GLU 114 + HA PRO 112 OK 21 100 23 95 4.2-9.0 3865/3804=55, 4.9/3803=43, 3863/5.9=40, 3866/3.5=27...(10) HG2 PRO 58 - HA PRO 112 poor 8 99 25 33 5.3-11.5 157/111=18, 2.3/484=12, 2178/3805=6 HB VAL 119 - HA PRO 112 far 7 100 8 - 4.9-13.4 HG3 GLU 85 - HA PRO 112 far 5 99 5 - 5.3-13.9 HG3 GLU 114 - HA PRO 412 far 2 100 3 - 3.0-87.3 HG3 GLU 76 - HA PRO 112 far 2 89 3 - 5.7-20.7 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 7.5-84.9 HB2 LEU 89 - HA PRO 412 far 0 100 0 - 7.6-89.5 HG2 PRO 97 - HA PRO 112 far 0 89 0 - 7.7-13.6 HB2 GLN 64 - HA PRO 112 far 0 90 0 - 8.0-17.6 HG3 GLU 67 - HA PRO 112 far 0 95 0 - 8.1-18.9 QG GLU 54 - HA PRO 112 far 0 100 0 - 8.2-18.2 HB VAL 119 - HA PRO 412 far 0 100 0 - 9.7-83.5 Violated in 17 structures by 1.33 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 2 out of 5 assignments used, quality = 0.99: HG LEU 62 + HA PRO 112 OK 89 99 90 100 1.5-10.6 2.1/3746=49, 2.1/3745=46, ~8210=37, ~3752=33...(26) QB ALA 115 + HA PRO 112 OK 89 100 93 96 1.7-4.7 2.9/3804=43, 1678/3746=30, 3.6/3805=26, 1688/111=25...(19) QB ALA 115 - HA PRO 412 far 2 100 3 - 3.2-55.8 HG LEU 62 - HA PRO 412 far 2 99 3 - 5.0-89.5 Violated in 2 structures by 0.04 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 1 out of 18 assignments used, quality = 0.95: QG1 VAL 88 + HA PRO 112 OK 95 100 95 100 1.8-6.1 3796/2.3=80, 3794/2.3=79, 3777/3.8=62, 2262/3746=61...(19) QD1 LEU 118 - HA PRO 112 poor 15 68 23 - 4.8-8.8 HB3 LEU 96 - HA PRO 112 far 12 93 13 - 4.7-11.0 QD1 LEU 93 - HA PRO 112 far 9 60 15 - 3.2-9.1 QD2 LEU 118 - HA PRO 112 far 7 98 8 - 5.4-8.7 QD1 ILE 100 - HA PRO 112 far 7 68 10 - 4.5-11.3 QD2 LEU 86 - HA PRO 112 far 5 90 5 - 3.8-12.1 QD2 LEU 86 - HA PRO 412 far 2 90 3 - 5.2-52.1 QD1 LEU 93 - HA PRO 412 far 2 60 3 - 5.7-58.2 QD1 LEU 118 - HA PRO 412 far 0 68 0 - 6.4-52.6 QG1 VAL 77 - HA PRO 412 far 0 100 0 - 6.6-48.7 QD2 LEU 118 - HA PRO 412 far 0 98 0 - 6.9-52.0 QG1 VAL 77 - HA PRO 112 far 0 100 0 - 7.5-18.8 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 7.5-12.6 QG2 VAL 77 - HA PRO 112 far 0 83 0 - 8.1-17.3 QG2 VAL 77 - HA PRO 412 far 0 83 0 - 8.7-49.5 QG1 VAL 88 - HA PRO 412 far 0 100 0 - 9.8-56.1 Violated in 12 structures by 0.34 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 2 out of 8 assignments used, quality = 0.74: QD1 LEU 65 + HA PRO 112 OK 59 100 63 94 3.2-9.9 2394=37, 3793/2.3=31, 2361/3746=29, 3795/2.3=23...(14) QD2 LEU 89 + HA PRO 112 OK 38 90 48 88 1.6-8.2 1287/3804=31, 1680/3742=23, 1279/3803=19, 3793/2.3=17...(13) QD2 LEU 89 - HA PRO 412 far 2 90 3 - 4.6-58.3 QD1 LEU 65 - HA PRO 412 far 0 100 0 - 5.5-55.4 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 5.7-11.0 QD1 LEU 84 - HA PRO 112 far 0 93 0 - 6.1-10.1 QD1 LEU 87 - HA PRO 412 far 0 93 0 - 8.9-50.2 Violated in 17 structures by 0.57 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.81: QD1 LEU 62 + HA PRO 112 OK 81 85 95 100 1.5-7.5 3792/2.3=81, 2.1/3746=77, 3791/2.3=76, ~8210=59...(30) QD1 LEU 62 - HA PRO 412 far 4 85 5 - 3.2-58.2 Violated in 1 structures by 0.15 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 62 + HA PRO 112 OK 95 100 95 100 1.1-8.3 8210/2.3=87, 3751/2.3=71, 2.1/3745=70, 2262/3743=59...(34) QD2 LEU 62 - HA PRO 412 far 5 100 5 - 2.6-57.4 QD1 LEU 73 - HA PRO 112 far 0 100 0 - 7.3-11.4 Violated in 1 structures by 0.20 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 62 + HG3 PRO 112 OK 95 100 95 100 2.4-7.4 8210/2.3=83, 2262/3777=67, 3751/2.3=66, 2.1/3748=63...(32) QD1 LEU 73 - HG3 PRO 112 poor 20 100 20 - 4.8-11.1 QD2 LEU 62 - HG3 PRO 412 far 5 100 5 - 3.2-56.9 QD1 LEU 73 - HG3 PRO 412 far 0 100 0 - 8.5-53.9 HB3 ARG 44 - HG3 PRO 112 far 0 96 0 - 8.6-17.5 Violated in 4 structures by 0.40 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.79: QD1 LEU 62 + HG3 PRO 112 OK 79 85 93 100 4.0-9.8 2.1/3747=83, 3792/2.3=83, 3791/2.3=78, 3750/1.8=64...(25) QD1 LEU 62 - HG3 PRO 412 far 4 85 5 - 2.6-55.9 ?HB3 LEU 73 - HG3 PRO 112 far 2 71 3 - 5.9-14.3 Violated in 15 structures by 0.79 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 2 out of 6 assignments used, quality = 0.96: QD2 LEU 62 + HG2 PRO 112 OK 95 100 95 100 1.7-8.5 8210/2.3=96, 3747/1.8=93, 3751/2.3=84, 2262/3789=74...(33) QD1 LEU 73 + HG2 PRO 112 OK 23 100 25 92 5.1-10.1 2997/8314=84, 3148/3149=26, 1133/3811=20, 1124/3812=9 QD2 LEU 62 - HG2 PRO 412 far 5 100 5 - 3.1-58.1 QD1 LEU 73 - HG2 PRO 412 far 0 100 0 - 8.5-53.2 HB3 ARG 44 - HG2 PRO 112 far 0 96 0 - 9.2-16.1 Violated in 1 structures by 0.28 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.91: QD1 LEU 62 + HG2 PRO 112 OK 91 96 95 100 3.3-10.7 3792/2.3=91, 3791/2.3=90, 3748/1.8=89, ~8210=72...(26) QD1 LEU 62 - HG2 PRO 412 far 5 96 5 - 3.8-57.1 Violated in 4 structures by 0.39 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 62 + HB3 PRO 112 OK 95 100 95 100 1.2-9.3 8210/1.8=94, 2.1/3791=76, 3747/2.3=73, 3746/2.3=70...(44) QD2 LEU 62 - HB3 PRO 412 far 5 100 5 - 1.7-57.4 QD1 LEU 73 - HB3 PRO 112 far 2 100 3 - 5.7-11.0 QD1 LEU 73 - HB3 PRO 412 far 0 100 0 - 9.0-52.9 Violated in 1 structures by 0.27 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 1 out of 8 assignments used, quality = 0.95: QD2 LEU 62 + HB2 PRO 112 OK 95 100 95 100 1.3-8.7 8210=97, 2.1/3792=70, 3751/1.8=66, 3747/2.3=63...(40) QD2 LEU 62 - HB2 PRO 412 far 5 100 5 - 1.4-58.0 QD1 LEU 73 - HB3 PRO 38 far 0 87 0 - 5.5-15.0 QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 5.7-11.1 HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 6.0-13.4 QD1 LEU 73 - HB2 PRO 412 far 0 100 0 - 9.0-52.9 Violated in 1 structures by 0.30 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 2 out of 8 assignments used, quality = 0.80: QD1 LEU 89 + HD3 PRO 112 OK 66 68 98 99 1.8-4.9 3.1/3758=58, 3775/1.8=51, 3737/3.8=44, 1264/4.8=41...(19) QD2 LEU 93 + HD3 PRO 112 OK 41 99 58 71 3.3-7.8 3775/1.8=23, 1147/411=17, 3737/3.8=16, 1264/4.8=11...(14) HG LEU 73 - HD3 PRO 112 far 2 100 3 - 5.0-13.7 QD1 LEU 89 - HD3 PRO 412 far 2 68 3 - 5.0-58.0 QD2 LEU 93 - HD3 PRO 412 far 0 99 0 - 8.0-55.4 HG LEU 73 - HD3 PRO 412 far 0 100 0 - 9.9-80.8 Violated in 1 structures by 0.13 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 3 out of 10 assignments used, quality = 0.98: HB3 LEU 89 + HD3 PRO 112 OK 95 100 95 100 2.2-6.3 1.8/3758=89, 3.1/3753=47, ~3775=37, 3774/1.8=36...(16) HB3 LEU 62 + HD3 PRO 112 OK 53 78 68 100 4.6-11.2 ~3747=53, ~3748=50, ~8210=49, ~3752=46...(26) HB3 LEU 65 + HD3 PRO 112 OK 32 95 35 97 3.4-11.6 ~3790=38, 3779/2.3=32, 2364/8202=32, 3787/2.3=32...(15) HB3 LEU 86 - HD3 PRO 112 far 12 100 13 - 2.0-11.4 HB3 LEU 86 - HD3 PRO 412 far 2 100 3 - 3.3-84.0 ?HB3 LEU 73 - HD3 PRO 112 far 2 84 3 - 6.6-13.9 HB3 LEU 62 - HD3 PRO 412 far 2 78 3 - 5.7-88.0 HB3 LEU 65 - HD3 PRO 412 far 0 95 0 - 7.6-88.7 HB3 LEU 89 - HD3 PRO 412 far 0 100 0 - 8.0-89.9 Violated in 2 structures by 0.10 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 2 out of 9 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG LEU 84 + HD3 PRO 112 OK 27 99 38 74 3.4-10.5 ~8314=56, 3772/1.8=20, ~3790=10, ~3776=10...(7) HG LEU 86 - HD3 PRO 112 far 4 81 5 - 4.4-10.9 HG LEU 87 - HD3 PRO 112 far 2 87 3 - 4.7-11.5 HG LEU 86 - HD3 PRO 412 far 2 81 3 - 3.7-82.9 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 6.0-11.7 HG LEU 87 - HD3 PRO 412 far 0 87 0 - 7.6-84.4 HB3 ARG 74 - HD3 PRO 112 far 0 60 0 - 8.8-17.8 HB ILE 100 - HD3 PRO 112 far 0 96 0 - 9.7-17.4 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 12 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 9 95 10 - 3.1-8.9 HG LEU 96 - HD3 PRO 112 far 5 71 8 - 4.8-13.5 HB2 LYS 80 - HD3 PRO 112 far 0 68 0 - 6.2-15.5 HB3 PRO 109 - HD3 PRO 412 far 0 95 0 - 6.3-85.4 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 6.9-7.5 HB3 PRO 112 - HD3 PRO 412 far 0 98 0 - 7.4-90.2 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 7.8-13.6 HB3 GLU 113 - HD3 PRO 412 far 0 85 0 - 8.7-88.2 HB2 ARG 74 - HD3 PRO 112 far 0 78 0 - 8.7-17.6 HB3 ARG 103 - HD3 PRO 112 far 0 89 0 - 9.5-17.9 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 9.8-57.5 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 6 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HB3 CYS 69 - HD3 PRO 112 far 11 87 13 - 3.0-10.3 HG2 GLN 59 - HD3 PRO 112 far 0 73 0 - 7.1-15.7 HG2 GLN 59 - HD3 PRO 412 far 0 73 0 - 8.7-84.4 HB3 CYS 69 - HD3 PRO 412 far 0 87 0 - 8.8-84.7 HG2 PRO 112 - HD3 PRO 412 far 0 97 0 - 9.7-91.1 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 15 assignments used, quality = 0.70: HB2 LEU 89 + HD3 PRO 112 OK 70 78 93 97 1.6-6.4 3.1/3753=42, 1.8/3754=37, ~3775=32, ~3774=24...(17) HG3 GLU 114 - HD3 PRO 112 poor 20 87 23 - 4.7-9.7 QB GLN 107 - HD3 PRO 112 far 12 97 13 - 5.5-12.1 HG3 GLU 85 - HD3 PRO 112 poor 12 60 20 - 2.2-10.4 HG3 GLU 76 - HD3 PRO 112 far 5 100 5 - 4.2-19.5 HG3 GLU 114 - HD3 PRO 412 far 2 87 3 - 6.2-85.6 HB VAL 119 - HD3 PRO 112 far 0 87 0 - 6.9-16.3 HB2 LEU 89 - HD3 PRO 412 far 0 78 0 - 7.4-91.4 HG2 PRO 58 - HD3 PRO 112 far 0 65 0 - 7.6-14.8 QB GLN 107 - HD3 PRO 412 far 0 97 0 - 8.1-62.3 HB2 GLN 64 - HD3 PRO 112 far 0 100 0 - 8.6-16.3 HG3 GLU 85 - HD3 PRO 412 far 0 60 0 - 9.0-89.7 HG2 PRO 97 - HD3 PRO 112 far 0 100 0 - 9.1-16.9 QG GLU 54 - HD3 PRO 112 far 0 73 0 - 9.2-19.3 HG3 GLU 76 - HD3 PRO 412 far 0 100 0 - 9.3-83.2 Violated in 10 structures by 0.64 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 5 assignments used, quality = 0.00: HB3 PRO 58 + HD3 PRO 112 far 2 73 3 - 5.7-14.7 HG3 GLN 101 + HD3 PRO 112 far 0 100 0 - 6.3-17.0 HB2 GLN 101 + HD3 PRO 112 far 0 99 0 - 6.8-16.4 HG LEU 68 + HD3 PRO 112 far 0 97 0 - 9.4-16.2 HB3 PRO 58 + HD3 PRO 412 far 0 73 0 - 9.6-84.9 Violated in 20 structures by 3.57 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 2 out of 15 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 110 + HD2 PRO 112 OK 33 98 45 76 2.2-7.0 5.0/3732=30, 6.3/3733=18, 6.3/3734=18, 6.6=16...(9) HA ARG 66 - HD2 PRO 112 far 17 97 18 - 3.5-10.6 HA GLU 81 - HD2 PRO 112 far 9 76 13 - 3.0-12.5 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 5.1-10.3 HA2 GLY 110 - HD2 PRO 412 far 0 98 0 - 5.2-89.1 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.2-5.7 HA LYS 80 - HD2 PRO 112 far 0 83 0 - 6.2-14.9 HA VAL 104 - HD2 PRO 112 far 0 95 0 - 6.5-13.1 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 7.9-89.1 HA GLU 113 - HD2 PRO 412 far 0 96 0 - 8.4-89.1 HD3 PRO 112 - HD2 PRO 412 far 0 100 0 - 8.5-90.3 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 8.9-86.1 HA GLU 81 - HD2 PRO 412 far 0 76 0 - 9.6-90.4 HD3 PRO 58 - HD2 PRO 112 far 0 100 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 74 - HD3 PRO 112 far 0 100 0 - 7.2-16.0 HD2 PRO 112 - HD3 PRO 412 far 0 100 0 - 8.5-90.3 HA GLN 64 - HD3 PRO 112 far 0 93 0 - 8.7-16.6 HA ALA 102 - HD3 PRO 112 far 0 100 0 - 9.6-17.7 Violated in 0 structures by 0.00 A. Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 1 out of 9 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 1.0-4.5 3734/1.8=86, 4.9=77, ~3733=64, ~3732=51...(20) HA3 GLY 110 - HD3 PRO 112 poor 17 83 20 - 3.2-7.3 HA ARG 108 - HD3 PRO 112 far 7 92 8 - 5.3-12.1 HB2 SER 111 - HD3 PRO 412 far 2 98 3 - 4.8-90.0 HA3 GLY 110 - HD3 PRO 412 far 2 83 3 - 2.9-86.8 HA ARG 108 - HD3 PRO 412 far 0 92 0 - 7.5-86.4 HA GLN 107 - HD3 PRO 112 far 0 65 0 - 7.8-14.2 HA ALA 61 - HD3 PRO 112 far 0 90 0 - 9.6-16.8 HA GLN 107 - HD3 PRO 412 far 0 65 0 - 9.9-81.4 Violated in 1 structures by 0.00 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 2 out of 8 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.0-4.1 3734=99, 1.8/3733=80, 3.0/3732=71, 3762/1.8=68...(20) HA3 GLY 110 + HD2 PRO 112 OK 26 65 45 87 3.5-7.1 5.0/3732=42, 6.3/3733=26, 6.3/3734=26, 6.6=25...(9) HB2 SER 111 - HD2 PRO 412 far 2 100 3 - 5.7-91.1 HA ARG 108 - HD2 PRO 112 far 2 99 3 - 5.6-11.2 HA3 GLY 110 - HD2 PRO 412 far 2 65 3 - 4.4-87.9 HA GLN 107 - HD2 PRO 112 far 0 83 0 - 7.7-13.3 HA ARG 108 - HD2 PRO 412 far 0 99 0 - 8.5-87.5 HA ALA 61 - HD2 PRO 112 far 0 98 0 - 9.8-15.0 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 2 assignments used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.3-4.0 3.8=100 HA SER 111 - HD3 PRO 412 far 0 99 0 - 7.0-87.3 Violated in 3 structures by 0.01 A. Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.3-3.8 3.8=100 HA SER 111 - HD2 PRO 412 far 0 100 0 - 8.2-88.4 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.4-6.1 3732/2.3=86, 3767/1.8=68, 5.7=65, ~3733=52...(21) HA SER 111 - HG3 PRO 412 far 0 90 0 - 8.1-86.2 Violated in 13 structures by 0.48 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.4-5.7 3732/2.3=95, 3766/1.8=65, 5.7=62, ~3733=50...(22) HA SER 111 - HG2 PRO 412 far 0 100 0 - 7.6-87.7 Violated in 14 structures by 0.42 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 14 assignments used, quality = 1.00: HA PRO 112 + HD2 PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 111 + HD2 PRO 112 OK 97 97 100 100 1.2-3.6 3733=96, 1.8/3734=79, 3.0/3732=70, ~3762=50...(19) HD2 PRO 75 - HD2 PRO 112 far 7 90 8 - 4.1-15.9 HA PRO 112 - HD2 PRO 412 far 2 100 3 - 5.5-89.9 HA GLN 105 - HD2 PRO 112 far 2 97 3 - 4.5-13.5 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 6.0-13.1 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 6.0-11.1 HB3 SER 79 - HD2 PRO 112 far 0 95 0 - 6.2-14.3 HB3 SER 79 - HD2 PRO 412 far 0 95 0 - 6.5-89.2 HB3 SER 111 - HD2 PRO 412 far 0 97 0 - 7.0-90.4 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 7.3-87.0 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 7.8-12.7 HA GLN 71 - HD2 PRO 112 far 0 100 0 - 8.7-17.3 HA GLN 91 - HD2 PRO 412 far 0 93 0 - 9.1-85.1 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 13 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 111 + HD3 PRO 112 OK 97 97 100 100 1.7-4.6 3733/1.8=79, 1.8/3762=69, 4.9=63, ~3734=56...(19) HA PHE 92 - HD3 PRO 112 poor 18 98 30 63 4.4-10.3 ~1166=28, 3228/8213=18, 1042/3.0=13, 3230/2368=11...(7) HA GLN 105 - HD3 PRO 112 far 5 97 5 - 5.0-12.6 HD2 PRO 75 - HD3 PRO 112 far 5 90 5 - 4.9-16.8 HB3 SER 79 - HD3 PRO 112 far 2 95 3 - 5.6-15.4 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 5.7-14.4 HB3 SER 111 - HD3 PRO 412 far 0 97 0 - 6.3-89.3 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 6.4-11.3 HA PRO 112 - HD3 PRO 412 far 0 100 0 - 6.5-88.9 HB3 SER 79 - HD3 PRO 412 far 0 95 0 - 7.6-89.4 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 8.3-86.0 HA GLN 71 - HD3 PRO 112 far 0 100 0 - 9.5-17.6 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 4 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 CYS 69 - HD2 PRO 112 far 7 71 10 - 3.7-10.7 HG2 PRO 112 - HD2 PRO 412 far 0 100 0 - 8.6-90.8 HB3 CYS 69 - HD2 PRO 412 far 0 71 0 - 9.9-84.4 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.47 A): 1 out of 6 assignments used, quality = 0.62: HB2 GLU 113 + HD2 PRO 112 OK 62 65 100 94 3.9-5.3 1268/549=72, 1.8/3773=26, 8.0=17, 8.6/3733=14...(13) HG3 GLN 101 - HD2 PRO 112 far 0 98 0 - 7.5-17.0 HB2 GLN 101 - HD2 PRO 112 far 0 95 0 - 7.8-17.1 HB2 GLU 113 - HD2 PRO 412 far 0 65 0 - 8.8-88.6 HG LEU 68 - HD2 PRO 112 far 0 100 0 - 9.5-15.9 QG PRO 126 - HD2 PRO 412 far 0 73 0 - 9.6-48.5 Violated in 14 structures by 0.37 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 2 out of 10 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 84 + HD2 PRO 112 OK 33 99 48 70 3.1-11.7 ~8314=53, 3755/1.8=16, ~3790=9, ~3776=9...(6) HG LEU 86 - HD2 PRO 112 far 4 81 5 - 5.6-12.4 HG LEU 87 - HD2 PRO 112 far 2 87 3 - 5.5-11.8 HG LEU 86 - HD2 PRO 412 far 2 81 3 - 4.7-82.5 HG LEU 87 - HD2 PRO 412 far 0 87 0 - 6.9-84.1 HB3 ARG 74 - HD2 PRO 112 far 0 60 0 - 7.4-17.3 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 7.6-12.8 HG3 PRO 112 - HD2 PRO 412 far 0 100 0 - 8.9-89.3 HB ILE 100 - HD2 PRO 112 far 0 96 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 2 out of 11 assignments used, quality = 0.99: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100 HB3 GLU 113 + HD2 PRO 112 OK 47 85 58 97 5.5-6.2 1.8/3771=77, 4.0/549=59, 8.0=17, 8.6/3733=13...(12) HB3 PRO 109 - HD2 PRO 112 far 9 95 10 - 1.6-9.0 HB2 LYS 80 - HD2 PRO 112 far 2 68 3 - 5.8-17.1 HB3 PRO 112 - HD2 PRO 412 far 0 98 0 - 6.3-89.8 HG LEU 96 - HD2 PRO 112 far 0 71 0 - 6.5-13.4 HB2 ARG 74 - HD2 PRO 112 far 0 78 0 - 7.5-16.9 HB3 PRO 109 - HD2 PRO 412 far 0 95 0 - 7.7-84.9 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 7.8-12.1 HB3 GLU 113 - HD2 PRO 412 far 0 85 0 - 8.5-89.3 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 10.0-58.3 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 2 out of 9 assignments used, quality = 0.93: HB3 LEU 89 + HD2 PRO 112 OK 78 100 80 98 2.6-7.9 ~3758=71, 3.1/3775=53, 3754/1.8=43, ~3753=36...(11) HB3 LEU 62 + HD2 PRO 112 OK 69 92 75 100 3.5-9.5 ~3747=56, ~3748=52, ~8210=52, ~3752=49...(26) HB3 LEU 65 - HD2 PRO 112 poor 19 83 25 90 4.2-11.5 ~3790=40, ~3776=31, ~3793=31, ~3795=26...(9) HB3 LEU 86 - HD2 PRO 112 far 12 98 13 - 3.3-12.7 ?HB3 LEU 73 - HD2 PRO 112 far 6 85 8 - 6.5-15.4 HB3 LEU 89 - HD2 PRO 412 far 2 100 3 - 6.4-89.6 HB3 LEU 86 - HD2 PRO 412 far 2 98 3 - 3.7-83.7 HB3 LEU 62 - HD2 PRO 412 far 2 92 3 - 5.8-89.0 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 8.7-88.1 Violated in 7 structures by 0.31 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.76: QD1 LEU 89 + HD2 PRO 112 OK 66 68 98 99 1.6-4.8 3753/1.8=51, 3737/3732=49, ~3758=44, 1264/4.8=44...(14) QD2 LEU 93 + HD2 PRO 112 OK 30 99 48 63 4.2-8.3 3753/1.8=31, 3737/3732=17, 1264/4.8=12, 3715/6.6=8...(8) HG LEU 73 - HD2 PRO 112 far 2 100 3 - 5.6-14.3 QD1 LEU 89 - HD2 PRO 412 far 2 68 3 - 3.8-58.9 QD2 LEU 93 - HD2 PRO 412 far 0 99 0 - 6.9-56.2 Violated in 2 structures by 0.18 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 2 out of 9 assignments used, quality = 0.71: QD1 LEU 65 + HG3 PRO 112 OK 54 100 58 93 1.8-7.9 3.1/3779=38, 3793/2.3=30, 2361/3747=30, 3790/1.8=25...(14) QD2 LEU 89 + HG3 PRO 112 OK 37 90 48 86 2.3-7.3 3198/3813=23, ~3758=18, ~3775=16, 3793/2.3=16...(14) QD1 LEU 84 - HG3 PRO 112 poor 18 93 28 70 3.5-9.5 8314/1.8=61, ~3772=6, ~3755=5, 3795/2.3=5...(7) QD1 LEU 87 - HG3 PRO 112 far 9 93 10 - 3.5-9.3 QD2 LEU 89 - HG3 PRO 412 far 2 90 3 - 2.9-56.1 QD1 LEU 65 - HG3 PRO 412 far 0 100 0 - 5.5-58.2 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 8.6-53.1 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 9.7-55.8 Violated in 11 structures by 0.56 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 18 assignments used, quality = 0.97: QG1 VAL 88 + HG3 PRO 112 OK 97 100 98 100 1.4-4.7 3796/2.3=59, 3794/2.3=58, 3789/1.8=56, 2.1/3778=53...(22) QD1 LEU 93 - HG3 PRO 112 far 3 60 5 - 4.6-9.1 QD1 LEU 93 - HG3 PRO 412 far 2 60 3 - 5.0-56.0 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 5.2-9.2 HB3 LEU 96 - HG3 PRO 112 far 0 93 0 - 5.4-13.4 QD2 LEU 86 - HG3 PRO 412 far 0 90 0 - 5.5-55.1 QG1 VAL 77 - HG3 PRO 112 far 0 100 0 - 6.0-16.5 QG2 VAL 77 - HG3 PRO 112 far 0 83 0 - 6.1-14.4 QD1 ILE 100 - HG3 PRO 112 far 0 68 0 - 6.9-12.9 QG1 VAL 77 - HG3 PRO 412 far 0 100 0 - 7.2-51.4 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 7.6-10.7 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 7.6-10.9 QD2 LEU 118 - HG3 PRO 412 far 0 98 0 - 7.9-49.7 QG1 VAL 88 - HG3 PRO 412 far 0 100 0 - 8.2-59.0 QD1 LEU 118 - HG3 PRO 412 far 0 68 0 - 9.5-50.4 QG2 VAL 77 - HG3 PRO 412 far 0 83 0 - 9.6-52.6 QG2 ILE 100 - HG3 PRO 112 far 0 99 0 - 9.7-15.3 Violated in 3 structures by 0.10 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.94: QG2 VAL 88 + HG3 PRO 112 OK 94 99 95 100 1.7-6.0 3149/1.8=91, 2.1/3777=86, ~3789=51, ~3796=49...(16) QG1 VAL 119 - HG3 PRO 112 far 2 68 3 - 5.4-11.6 QG1 VAL 119 - HG3 PRO 412 far 0 68 0 - 8.2-51.4 QG2 VAL 88 - HG3 PRO 412 far 0 99 0 - 8.4-56.6 Violated in 3 structures by 0.15 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 1 out of 9 assignments used, quality = 0.32: HB3 LEU 65 + HG3 PRO 112 OK 32 90 38 95 1.5-10.6 2364/3777=44, 3787/1.8=41, 3.1/3776=36, 2367/3747=33...(11) HG LEU 62 - HG3 PRO 112 poor 19 63 30 - 3.6-10.0 HB3 LEU 86 - HG3 PRO 112 far 3 65 5 - 4.8-11.9 HG LEU 62 - HG3 PRO 412 far 3 63 5 - 3.9-86.1 HB3 LEU 86 - HG3 PRO 412 far 2 65 3 - 5.4-85.6 HB3 LEU 65 - HG3 PRO 412 far 0 90 0 - 7.4-90.4 HB3 LEU 93 - HG3 PRO 412 far 0 100 0 - 7.7-87.1 HB3 LEU 93 - HG3 PRO 112 far 0 100 0 - 8.3-12.9 Violated in 16 structures by 2.40 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 2 out of 17 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA ARG 66 + HG3 PRO 112 OK 51 97 63 84 2.5-12.1 2429/3778=41, 2430/3777=33, 6.1/3779=20, 3782/1.8=12...(12) HA GLU 113 - HG3 PRO 112 poor 19 96 20 - 4.1-6.4 HA2 GLY 110 - HG3 PRO 112 far 12 98 13 - 2.9-9.4 HA LEU 62 - HG3 PRO 112 poor 12 60 20 - 3.4-10.9 HA GLU 81 - HG3 PRO 112 far 8 76 10 - 2.5-12.2 HA LYS 80 - HG3 PRO 112 far 2 83 3 - 5.0-14.8 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 5.9-89.0 HA2 GLY 110 - HG3 PRO 412 far 0 98 0 - 6.4-86.9 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 7.3-88.0 HA VAL 104 - HG3 PRO 112 far 0 95 0 - 7.7-15.4 HA ARG 48 - HG3 PRO 112 far 0 73 0 - 7.9-19.1 HA3 GLY 94 - HG3 PRO 112 far 0 78 0 - 9.0-14.7 HD2 PRO 97 - HG3 PRO 112 far 0 99 0 - 9.1-16.0 HA GLU 113 - HG3 PRO 412 far 0 96 0 - 9.2-86.9 HA GLU 81 - HG3 PRO 412 far 0 76 0 - 9.4-92.3 HD3 PRO 58 - HG3 PRO 112 far 0 100 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A): 1 out of 6 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 74 - HG3 PRO 112 far 0 100 0 - 5.7-16.7 HA GLN 64 - HG3 PRO 112 far 0 93 0 - 6.7-16.1 HD2 PRO 112 - HG3 PRO 412 far 0 100 0 - 8.9-89.3 HA PHE 50 - HG3 PRO 112 far 0 99 0 - 9.6-15.9 HA GLN 64 - HG3 PRO 412 far 0 93 0 - 9.7-91.1 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 4 out of 15 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 + HG2 PRO 112 OK 75 96 80 99 4.0-6.2 ~549=35, 3837/3750=34, ~3771=30, 2.9/3812=30...(20) HA ARG 66 + HG2 PRO 112 OK 49 97 55 92 1.7-12.7 2429/3149=59, 2430/3789=34, 3780/1.8=28, 6.3/3790=17...(12) HA2 GLY 110 + HG2 PRO 112 OK 23 98 35 67 3.4-9.3 5.0/3767=30, 3760/2.3=19, 6.3/1049=11, 8.9=9...(9) HA LEU 62 - HG2 PRO 112 poor 17 60 35 82 2.9-12.4 3.9/3750=35, 3.9/3749=30, 3800/2.3=11, 3801/2.3=11...(13) HA GLU 81 - HG2 PRO 112 far 13 76 18 - 2.1-12.8 HA LYS 80 - HG2 PRO 112 far 2 83 3 - 5.4-13.1 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 5.6-90.4 HA2 GLY 110 - HG2 PRO 412 far 0 98 0 - 6.1-88.4 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 6.5-87.2 HA VAL 104 - HG2 PRO 112 far 0 95 0 - 8.2-14.8 HA ARG 48 - HG2 PRO 112 far 0 73 0 - 9.2-18.2 HD3 PRO 58 - HG2 PRO 112 far 0 100 0 - 9.2-17.6 HD3 PRO 112 - HG2 PRO 412 far 0 100 0 - 9.7-91.1 HD2 PRO 97 - HG2 PRO 112 far 0 99 0 - 10.0-15.8 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 5 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 74 - HG2 PRO 112 far 2 100 3 - 5.3-16.5 HA GLN 64 - HG2 PRO 112 far 0 93 0 - 6.8-17.3 HD2 PRO 112 - HG2 PRO 412 far 0 100 0 - 8.6-90.8 HA GLN 64 - HG2 PRO 412 far 0 93 0 - 10.0-90.1 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 1 out of 18 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 85 - HG2 PRO 112 far 14 81 18 - 1.6-9.7 QB PRO 75 - HG2 PRO 112 far 7 95 8 - 3.1-13.4 HG2 PRO 109 - HG2 PRO 112 far 5 100 5 - 4.2-12.3 QB GLU 114 - HG2 PRO 112 far 5 96 5 - 4.5-8.1 QB GLU 114 - HG2 PRO 412 far 0 96 0 - 5.8-63.6 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 5.9-13.4 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 6.4-16.2 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 7.0-15.2 QB GLN 105 - HG2 PRO 112 far 0 99 0 - 7.6-14.8 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 7.8-64.8 QB GLU 85 - HG2 PRO 412 far 0 81 0 - 7.9-70.3 HB3 PRO 58 - HG2 PRO 412 far 0 65 0 - 8.8-85.2 HB2 PRO 112 - HG2 PRO 412 far 0 100 0 - 9.6-91.5 HG2 PRO 109 - HG2 PRO 412 far 0 100 0 - 9.6-82.9 HB2 LEU 118 - HG2 PRO 412 far 0 85 0 - 9.7-79.2 HB2 GLU 60 - HG2 PRO 112 far 0 73 0 - 9.8-19.6 HB2 LEU 118 - HG2 PRO 112 far 0 85 0 - 10.0-13.5 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 11 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-3.0 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 8 85 10 - 4.3-6.9 HB3 PRO 109 - HG2 PRO 112 far 5 95 5 - 1.9-10.6 HB2 LYS 80 - HG2 PRO 112 far 0 68 0 - 5.8-15.0 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 5.9-13.7 HB2 ARG 74 - HG2 PRO 112 far 0 78 0 - 6.5-16.6 HG LEU 96 - HG2 PRO 112 far 0 71 0 - 7.3-14.5 HB3 PRO 109 - HG2 PRO 412 far 0 95 0 - 8.2-84.8 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 8.4-57.7 HB3 PRO 112 - HG2 PRO 412 far 0 98 0 - 9.0-91.0 HB3 GLU 113 - HG2 PRO 412 far 0 85 0 - 9.2-88.6 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 8 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 84 - HG2 PRO 112 far 15 99 15 - 3.1-9.0 HG LEU 86 - HG2 PRO 412 far 0 81 0 - 5.6-83.5 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 6.1-10.4 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 6.4-12.7 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 6.7-12.1 HB3 ARG 74 - HG2 PRO 112 far 0 60 0 - 7.0-16.5 HG LEU 87 - HG2 PRO 412 far 0 87 0 - 8.4-85.1 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 2 out of 9 assignments used, quality = 0.52: HB3 LEU 65 + HG2 PRO 112 OK 36 98 38 99 3.1-11.6 3779/1.8=82, 2364/3789=46, 3.1/3790=45, 2367/3749=29...(12) HB3 LEU 89 + HG2 PRO 112 OK 24 71 35 97 2.8-8.6 3.9/3811=49, ~3758=46, 6.4/3149=31, 6.4/3789=29...(13) HB3 LEU 86 - HG2 PRO 112 far 6 83 8 - 4.1-13.2 HB3 LEU 86 - HG2 PRO 412 far 2 83 3 - 4.6-84.7 HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 6.1-89.4 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 8.2-13.8 HB3 LEU 89 - HG2 PRO 412 far 0 71 0 - 8.6-90.6 HB3 LEU 93 - HG2 PRO 412 far 0 97 0 - 9.3-88.6 Violated in 18 structures by 0.99 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.99: QG2 VAL 88 + HG2 PRO 112 OK 99 99 100 100 1.7-4.7 3149=99, 3778/1.8=94, 2.1/3789=90, ~3777=76...(16) QG1 VAL 119 - HG2 PRO 112 far 2 68 3 - 5.6-13.0 QG2 VAL 88 - HG2 PRO 412 far 0 99 0 - 8.9-55.9 QG1 VAL 119 - HG2 PRO 412 far 0 68 0 - 8.9-52.6 Violated in 1 structures by 0.02 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 17 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 1.5-4.7 3777/1.8=90, 2.1/3149=88, 3796/2.3=77, 3794/2.3=76...(22) QD2 LEU 86 - HG2 PRO 112 far 9 90 10 - 5.5-10.1 QD1 LEU 93 - HG2 PRO 112 far 5 60 8 - 4.5-10.0 QG1 VAL 77 - HG2 PRO 112 far 2 100 3 - 5.0-16.4 QD2 LEU 86 - HG2 PRO 412 far 2 90 3 - 5.2-54.3 QG2 VAL 77 - HG2 PRO 112 far 2 83 3 - 5.1-14.2 QG1 VAL 77 - HG2 PRO 412 far 0 100 0 - 6.2-50.7 QD1 LEU 93 - HG2 PRO 412 far 0 60 0 - 6.4-57.2 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 6.6-10.4 HB3 LEU 96 - HG2 PRO 112 far 0 93 0 - 6.7-13.4 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 7.1-11.2 QD1 ILE 100 - HG2 PRO 112 far 0 68 0 - 7.2-12.8 QG2 VAL 77 - HG2 PRO 412 far 0 83 0 - 8.5-51.9 QD1 LEU 118 - HG2 PRO 412 far 0 68 0 - 8.9-51.6 QD2 LEU 118 - HG2 PRO 412 far 0 98 0 - 9.0-51.0 QG1 VAL 88 - HG2 PRO 412 far 0 100 0 - 9.1-58.3 Violated in 1 structures by 0.04 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 2 out of 9 assignments used, quality = 0.82: QD1 LEU 65 + HG2 PRO 112 OK 77 92 85 99 2.7-9.1 ~3779=48, 3793/2.3=44, 3776/1.8=40, 3.1/3787=39...(14) QD1 LEU 84 + HG2 PRO 112 OK 22 60 48 78 2.9-8.2 8314=56, 3776/1.8=14, ~3772=13, ~3755=11...(10) QD1 LEU 87 - HG2 PRO 112 far 11 60 18 - 4.7-9.5 QD2 LEU 93 - HG2 PRO 112 far 8 60 13 - 5.7-9.6 QD1 LEU 65 - HG2 PRO 412 far 2 92 3 - 4.8-57.5 HG LEU 73 - HG2 PRO 112 far 0 76 0 - 6.9-12.7 QD2 LEU 93 - HG2 PRO 412 far 0 60 0 - 7.7-55.6 QD1 LEU 87 - HG2 PRO 412 far 0 60 0 - 8.5-52.4 Violated in 6 structures by 0.27 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.91: QD1 LEU 62 + HB3 PRO 112 OK 91 96 95 100 1.7-8.9 3792/1.8=79, 2.1/3751=69, 3745/2.3=62, 3748/2.3=60...(36) QD1 LEU 62 - HB3 PRO 412 far 5 96 5 - 3.2-56.4 Violated in 5 structures by 0.34 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.81: QD1 LEU 62 + HB2 PRO 112 OK 81 85 95 100 1.9-8.8 2.1/8210=80, 3791/1.8=69, 3745/2.3=58, 3748/2.3=56...(37) QD1 LEU 62 - HB2 PRO 412 far 4 85 5 - 1.7-57.0 Violated in 3 structures by 0.31 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 2 out of 12 assignments used, quality = 0.96: QD1 LEU 65 + HB2 PRO 112 OK 91 100 93 99 2.2-9.5 2361/8210=53, 3744/2.3=51, 3776/2.3=41, 3795/1.8=38...(16) QD2 LEU 89 + HB2 PRO 112 OK 50 90 58 96 3.3-8.6 3744/2.3=33, 3776/2.3=29, 1279/3807=24, 3795/1.8=24...(16) QD1 LEU 84 - HB2 PRO 112 far 16 93 18 - 4.0-8.8 QD1 LEU 87 - HB2 PRO 112 far 7 93 8 - 4.7-9.5 QD1 LEU 65 - HB2 PRO 412 far 5 100 5 - 4.1-57.3 QD2 LEU 89 - HB2 PRO 412 far 2 90 3 - 4.4-57.3 ?HB3 LEU 73 - HB3 PRO 38 far 2 80 3 - 5.6-17.4 QD2 LEU 45 - HB3 PRO 38 far 1 57 3 - 5.6-13.2 QD1 LEU 87 - HB3 PRO 38 far 0 76 0 - 6.1-18.9 QD1 LEU 84 - HB3 PRO 38 far 0 76 0 - 7.5-17.2 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 9.7-52.1 Violated in 4 structures by 0.09 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 22 assignments used, quality = 0.97: QG1 VAL 88 + HB2 PRO 112 OK 97 100 98 100 2.0-5.1 3796/1.8=76, 3777/2.3=74, 2262/8210=62, 3789/2.3=61...(24) HB3 LEU 96 - HB2 PRO 112 far 5 93 5 - 4.6-11.7 QD1 LEU 93 - HB2 PRO 112 far 5 60 8 - 4.4-10.8 QD2 LEU 86 - HB2 PRO 112 far 2 90 3 - 5.4-11.4 QD2 LEU 86 - HB3 PRO 38 far 2 73 3 - 5.2-16.6 QD1 LEU 93 - HB2 PRO 412 far 2 60 3 - 4.8-57.5 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 6.0-12.0 QD2 LEU 86 - HB2 PRO 412 far 0 90 0 - 6.4-54.0 QG2 VAL 77 - HB2 PRO 112 far 0 83 0 - 6.6-16.1 QG1 VAL 77 - HB2 PRO 112 far 0 100 0 - 6.8-17.4 QG2 VAL 77 - HB3 PRO 38 far 0 66 0 - 7.1-23.9 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 7.1-10.2 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 7.1-10.6 QG1 VAL 77 - HB2 PRO 412 far 0 100 0 - 7.6-50.3 QD2 LEU 118 - HB2 PRO 412 far 0 98 0 - 8.3-50.8 QD1 LEU 118 - HB2 PRO 412 far 0 68 0 - 8.5-51.4 QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 8.9-14.0 QG1 VAL 77 - HB3 PRO 38 far 0 86 0 - 9.3-24.0 QG2 VAL 77 - HB2 PRO 412 far 0 83 0 - 9.7-51.5 QG1 VAL 88 - HB2 PRO 412 far 0 100 0 - 9.8-58.0 Violated in 2 structures by 0.09 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 65 + HB3 PRO 112 OK 92 100 93 100 1.9-10.2 3744/2.3=54, 3793/1.8=53, 8281/3751=48, 2401/1166=48...(20) QD2 LEU 89 + HB3 PRO 112 OK 58 90 65 98 2.1-8.3 3744/2.3=35, 3776/2.3=30, 3793/1.8=29, ~3758=27...(18) QD1 LEU 84 - HB3 PRO 112 poor 18 93 23 88 4.5-9.0 8314/2.3=80, 3776/2.3=15, ~3772=10, ~3755=8...(8) QD1 LEU 87 - HB3 PRO 112 far 9 93 10 - 3.8-9.4 QD1 LEU 65 - HB3 PRO 412 far 3 100 3 - 4.1-57.3 QD2 LEU 89 - HB3 PRO 412 far 2 90 3 - 4.9-56.7 QD1 LEU 87 - HB3 PRO 412 far 0 93 0 - 8.5-52.1 Violated in 2 structures by 0.01 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 17 assignments used, quality = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.7-4.1 3794/1.8=74, 3777/2.3=73, 3789/2.3=60, 3743/2.3=58...(27) HB3 LEU 96 - HB3 PRO 112 far 9 93 10 - 3.9-11.3 QD1 LEU 93 - HB3 PRO 112 far 8 60 13 - 3.5-9.9 QD2 LEU 86 - HB3 PRO 112 far 5 90 5 - 4.1-11.0 QD2 LEU 86 - HB3 PRO 412 far 0 90 0 - 5.5-54.0 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 5.5-12.1 QD1 LEU 93 - HB3 PRO 412 far 0 60 0 - 6.2-57.0 QG1 VAL 77 - HB3 PRO 412 far 0 100 0 - 6.3-50.3 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 6.6-10.2 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 7.2-10.2 QG1 VAL 77 - HB3 PRO 112 far 0 100 0 - 7.5-17.7 QG2 VAL 77 - HB3 PRO 112 far 0 83 0 - 7.6-16.1 QG2 ILE 100 - HB3 PRO 112 far 0 99 0 - 8.0-14.1 QD1 LEU 118 - HB3 PRO 412 far 0 68 0 - 8.2-50.8 QG2 VAL 77 - HB3 PRO 412 far 0 83 0 - 8.4-51.4 QD2 LEU 118 - HB3 PRO 412 far 0 98 0 - 8.7-50.2 Violated in 1 structures by 0.03 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 14 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 84 - HB2 PRO 112 far 7 99 8 - 3.6-10.2 HG LEU 86 - HB3 PRO 38 far 0 64 0 - 5.2-19.6 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 6.4-11.1 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 6.6-11.2 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 7.1-13.5 HG LEU 86 - HB2 PRO 412 far 0 81 0 - 7.5-83.2 HB3 ARG 74 - HB3 PRO 38 far 0 46 0 - 8.4-22.9 HG3 PRO 112 - HB2 PRO 412 far 0 100 0 - 8.5-90.1 HB3 ARG 74 - HB2 PRO 112 far 0 60 0 - 9.0-18.0 HG LEU 87 - HB3 PRO 38 far 0 70 0 - 9.0-22.3 HG LEU 87 - HB2 PRO 412 far 0 87 0 - 9.4-84.8 HG2 GLN 91 - HB3 PRO 38 far 0 80 0 - 9.8-30.2 HB ILE 100 - HB2 PRO 112 far 0 96 0 - 9.8-16.2 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 16 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 109 - HB2 PRO 112 far 2 65 3 - 3.6-10.9 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 4.9-6.6 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 5.0-13.4 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 5.1-16.1 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 6.5-12.5 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 6.6-57.6 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 6.8-11.4 HB2 LEU 93 - HB2 PRO 412 far 0 89 0 - 7.1-89.9 HB2 ARG 74 - HB3 PRO 38 far 0 83 0 - 7.7-21.7 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 7.8-11.5 HB2 ARG 74 - HB2 PRO 112 far 0 99 0 - 8.2-17.8 HB3 GLU 113 - HB2 PRO 412 far 0 100 0 - 8.3-88.5 HG LEU 118 - HB2 PRO 412 far 0 81 0 - 8.5-81.7 HB3 PRO 109 - HB2 PRO 412 far 0 65 0 - 9.1-86.6 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 9.9-90.7 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 5 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 - 6.2-18.7 HD2 PRO 112 - HB3 PRO 412 far 0 100 0 - 6.3-89.8 HA ARG 74 - HB3 PRO 112 far 0 100 0 - 7.9-16.1 HA PHE 50 - HB3 PRO 112 far 0 99 0 - 9.6-18.8 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 4 out of 20 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 113 + HB3 PRO 112 OK 83 96 88 100 3.8-5.9 4.9=64, 3837/3791=49, 2.9/1269=42, ~549=32...(20) HA ARG 66 + HB3 PRO 112 OK 53 97 65 83 3.3-14.4 2430/3796=42, 3780/2.3=28, 2438/313=15, 6.3/3795=15...(11) HA LEU 62 + HB3 PRO 112 OK 52 60 93 94 2.7-13.5 3.9/3791=51, 3.9/3751=49, ~1873=16, 1035/2.3=14...(16) HA2 GLY 110 - HB3 PRO 112 far 5 98 5 - 4.8-9.4 HA GLU 81 - HB3 PRO 112 far 4 76 5 - 4.6-14.3 HA2 GLY 110 - HB3 PRO 412 far 2 98 3 - 5.0-87.6 HA LEU 62 - HB3 PRO 412 far 2 60 3 - 4.7-89.6 HA LYS 80 - HB3 PRO 112 far 0 83 0 - 6.2-14.9 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 6.8-86.8 HA VAL 104 - HB3 PRO 112 far 0 95 0 - 6.9-14.7 HD2 PRO 97 - HB3 PRO 112 far 0 99 0 - 7.0-14.1 HD3 PRO 112 - HB3 PRO 412 far 0 100 0 - 7.4-90.2 HD3 PRO 58 - HB3 PRO 112 far 0 100 0 - 8.1-15.8 HA GLU 54 - HB3 PRO 112 far 0 81 0 - 8.8-20.7 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 8.9-14.7 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 9.0-16.4 HA GLU 113 - HB3 PRO 412 far 0 96 0 - 9.1-87.5 HA ARG 48 - HB3 PRO 412 far 0 73 0 - 9.2-83.0 HD3 PRO 58 - HB3 PRO 412 far 0 100 0 - 10.0-82.6 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 4 out of 20 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.0-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 88 96 93 99 3.7-4.7 4.9=52, 3837/3792=41, 3.6/3807=28, ~549=27...(22) HA ARG 66 + HB2 PRO 112 OK 48 97 65 75 2.8-14.3 2430/3794=36, 3780/2.3=25, 6.3/3793=15, 3836/8210=14...(8) HA LEU 62 + HB2 PRO 112 OK 44 60 80 92 2.4-12.5 3.9/8210=52, 3.9/3792=47, ~1873=14, 1035/2.3=13...(16) HA GLU 81 - HB2 PRO 112 far 6 76 8 - 4.0-14.8 HA2 GLY 110 - HB2 PRO 112 far 2 98 3 - 5.3-10.1 HA LEU 62 - HB2 PRO 412 far 2 60 3 - 4.2-90.3 HA LYS 80 - HB2 PRO 112 far 0 83 0 - 5.6-14.8 HA ARG 48 - HB3 PRO 38 far 0 57 0 - 5.9-19.1 HA2 GLY 110 - HB2 PRO 412 far 0 98 0 - 6.2-88.2 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 6.5-86.9 HD3 PRO 58 - HB2 PRO 112 far 0 100 0 - 7.5-15.3 HD2 PRO 97 - HB2 PRO 112 far 0 99 0 - 7.8-14.2 HA VAL 104 - HB2 PRO 112 far 0 95 0 - 8.2-15.2 HD3 PRO 112 - HB2 PRO 412 far 0 100 0 - 8.2-90.9 HA GLU 113 - HB2 PRO 412 far 0 96 0 - 8.6-88.3 HA GLU 54 - HB2 PRO 112 far 0 81 0 - 8.7-20.3 HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 8.7-83.3 HA ARG 48 - HB2 PRO 112 far 0 73 0 - 9.2-17.6 HA3 GLY 94 - HB2 PRO 112 far 0 78 0 - 9.2-14.8 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 7 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-4.0 3.0=100 HA GLN 64 - HB2 PRO 112 far 2 93 3 - 5.4-18.1 HD2 PRO 112 - HB2 PRO 412 far 0 100 0 - 6.9-90.6 HA ARG 74 - HB2 PRO 112 far 0 100 0 - 7.2-17.8 HA ARG 74 - HB3 PRO 38 far 0 87 0 - 9.0-21.4 HA PHE 50 - HB3 PRO 38 far 0 84 0 - 9.2-21.9 HA GLN 64 - HB2 PRO 412 far 0 93 0 - 9.7-90.3 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 6 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 3.9-5.4 536/3.5=81, 534/3804=76, 572/4.8=49, 563/5.9=48...(21) H LEU 118 - HA PRO 112 far 5 90 5 - 6.1-9.5 H GLU 114 - HA PRO 412 far 2 96 3 - 4.3-87.8 H ALA 61 - HA PRO 112 far 2 63 3 - 6.5-15.4 H LEU 118 - HA PRO 412 far 0 90 0 - 7.3-82.4 H ALA 61 - HA PRO 412 far 0 63 0 - 9.9-89.8 Violated in 7 structures by 0.07 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.90: H ALA 115 + HA PRO 112 OK 90 98 93 99 3.1-5.9 543/3.5=50, 534/3803=44, 2.9/3742=38, 8310/3745=38...(16) H ALA 115 - HA PRO 412 far 0 98 0 - 6.1-86.9 H VAL 104 - HA PRO 112 far 0 97 0 - 7.5-13.1 H ARG 70 - HA PRO 112 far 0 99 0 - 8.0-16.3 H GLY 121 - HA PRO 112 far 0 97 0 - 8.4-15.2 Violated in 13 structures by 0.49 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 2 out of 7 assignments used, quality = 0.82: H ALA 116 + HA PRO 112 OK 75 81 95 98 3.1-6.6 565/3804=54, 634/3.5=41, 978/3745=38, 977/3746=36...(16) H LEU 89 + HA PRO 112 OK 27 85 33 97 3.3-7.9 4.1/3743=52, 1129/3.8=51, 3813/3.8=49, 4.7/3744=22...(13) H ALA 116 - HA PRO 412 far 4 81 5 - 3.4-86.6 H LEU 68 - HA PRO 112 far 0 93 0 - 8.3-17.4 H LEU 89 - HA PRO 412 far 0 85 0 - 8.7-86.7 H SER 79 - HA PRO 112 far 0 93 0 - 9.4-17.2 H SER 79 - HA PRO 412 far 0 93 0 - 9.5-84.5 Violated in 1 structures by 0.01 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A): 2 out of 9 assignments used, quality = 1.00: H GLU 114 + HB2 PRO 112 OK 99 99 100 100 4.6-6.4 536/3.7=87, 3803/2.3=57, 6.8=48, 572/6.0=41...(18) H ALA 43 + HB3 PRO 38 OK 25 59 50 85 4.1-9.5 ~1517=55, ~1526=55, 740/8.5=18, 695/8.7=7 H GLU 114 - HB2 PRO 412 far 2 99 3 - 6.2-86.4 H GLN 82 - HB2 PRO 112 far 0 93 0 - 6.8-14.3 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 7.0-19.0 H GLN 82 - HB2 PRO 412 far 0 93 0 - 7.9-90.1 H LEU 118 - HB2 PRO 412 far 0 100 0 - 8.2-81.0 H LEU 118 - HB2 PRO 112 far 0 100 0 - 8.6-11.7 HE21 GLN 71 - HB2 PRO 112 far 0 63 0 - 9.6-20.4 Violated in 13 structures by 0.26 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.96: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 2.3-4.5 3.7=100 H VAL 88 + HB3 PRO 112 OK 36 89 45 91 4.1-8.4 4.0/3796=59, 3814/2.3=30, 3812/2.3=24, 3816/3.0=23...(11) H GLY 110 - HB3 PRO 412 far 2 73 3 - 5.8-86.0 H GLY 110 - HB3 PRO 112 far 0 73 0 - 6.3-9.6 H GLU 113 - HB3 PRO 412 far 0 93 0 - 7.2-87.9 H VAL 88 - HB3 PRO 412 far 0 89 0 - 9.6-86.4 Violated in 4 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.2-3.6 3.5=100 H VAL 88 - HA PRO 112 far 11 89 13 - 5.6-9.7 H GLY 110 - HA PRO 112 far 4 73 5 - 6.2-8.5 H GLU 113 - HA PRO 412 far 2 93 3 - 5.8-89.8 H GLY 110 - HA PRO 412 far 2 73 3 - 5.6-87.7 H VAL 88 - HA PRO 412 far 0 89 0 - 9.7-84.1 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 7 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 1.6-4.1 3.7=100 H VAL 88 - HB2 PRO 112 poor 20 89 23 - 4.0-8.5 H GLY 110 - HB2 PRO 112 far 0 73 0 - 6.7-10.0 H GLU 113 - HB2 PRO 412 far 0 93 0 - 7.2-88.4 H GLY 110 - HB2 PRO 412 far 0 73 0 - 7.4-86.4 H VAL 88 - HB3 PRO 38 far 0 71 0 - 9.5-23.5 H VAL 88 - HB2 PRO 412 far 0 89 0 - 9.6-86.4 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 7 assignments used, quality = 0.90: H LEU 89 + HG2 PRO 112 OK 90 100 90 100 2.2-6.4 3813/1.8=76, 4.1/3149=67, 1129=60, 4.1/3789=57...(14) H ALA 116 - HG2 PRO 112 poor 20 100 20 - 4.8-10.6 H LEU 68 - HG2 PRO 112 far 5 100 5 - 4.9-15.2 H ALA 116 - HG2 PRO 412 far 0 100 0 - 7.1-85.4 H GLN 59 - HG2 PRO 112 far 0 85 0 - 7.2-15.7 H LEU 89 - HG2 PRO 412 far 0 100 0 - 7.8-89.3 H GLN 59 - HG2 PRO 412 far 0 85 0 - 8.9-84.8 Violated in 13 structures by 0.62 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.97: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 1.7-4.4 549/2.3=84, 5.0=83, 1269/2.3=46, 545/3767=44...(23) H VAL 88 + HG2 PRO 112 OK 55 89 63 99 3.4-7.5 1121/3149=71, 4.0/3789=60, 365/3811=51, 3814/1.8=36...(16) H GLY 110 - HG2 PRO 112 far 9 73 13 - 4.5-9.7 H GLY 110 - HG2 PRO 412 far 0 73 0 - 6.7-86.6 H VAL 88 - HG2 PRO 412 far 0 89 0 - 7.9-86.7 H GLU 113 - HG2 PRO 412 far 0 93 0 - 9.4-88.6 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 1 out of 10 assignments used, quality = 0.95: H LEU 89 + HG3 PRO 112 OK 95 97 98 100 2.7-5.5 1129/1.8=89, 4.1/3777=65, 4.1/3778=57, 470/2.3=34...(13) H ALA 116 - HG3 PRO 112 far 10 96 10 - 5.9-9.4 H LEU 68 - HG3 PRO 112 far 5 100 5 - 5.4-14.4 H ALA 116 - HG3 PRO 412 far 0 96 0 - 6.2-83.9 H SER 79 - HG3 PRO 412 far 0 76 0 - 6.5-88.1 H LEU 89 - HG3 PRO 412 far 0 97 0 - 6.7-90.2 H GLN 59 - HG3 PRO 412 far 0 63 0 - 7.7-83.3 H SER 79 - HG3 PRO 112 far 0 76 0 - 8.0-14.4 H GLN 59 - HG3 PRO 112 far 0 63 0 - 8.3-15.0 H GLN 101 - HG3 PRO 112 far 0 81 0 - 9.8-17.2 Violated in 3 structures by 0.24 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 2 out of 6 assignments used, quality = 0.98: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 1.7-4.6 549/2.3=84, 5.0=82, 3812/1.8=49, 1269/2.3=46...(24) H VAL 88 + HG3 PRO 112 OK 77 89 88 99 3.7-7.0 4.0/3777=68, 4.0/3778=59, 365/3813=51, 3812/1.8=29...(15) H GLY 110 - HG3 PRO 112 far 6 73 8 - 4.5-9.8 H VAL 88 - HG3 PRO 412 far 0 89 0 - 7.4-87.6 H GLY 110 - HG3 PRO 412 far 0 73 0 - 7.7-85.1 H GLU 113 - HG3 PRO 412 far 0 93 0 - 9.2-87.1 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 3 out of 6 assignments used, quality = 0.97: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-3.1 549=92, 1268/3771=67, 550/3734=63, 545/3732=61...(19) H VAL 88 + HD2 PRO 112 OK 38 89 50 86 3.8-8.0 3814/2.3=35, 3816/1.8=33, 3812/2.3=29, 3808/3.0=21...(7) H GLY 110 + HD2 PRO 112 OK 31 73 45 94 2.9-7.6 538/4.8=42, 559/3.8=40, 7.3/3733=29, 7.3/3734=29...(10) H VAL 88 - HD2 PRO 412 far 2 89 3 - 5.8-85.6 H GLY 110 - HD2 PRO 412 far 0 73 0 - 6.5-87.2 H GLU 113 - HD2 PRO 412 far 0 93 0 - 8.5-89.2 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 6 assignments used, quality = 0.98: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-4.0 549/1.8=93, 5.6=75, 545/3.8=62, 550/3762=60...(24) H VAL 88 + HD3 PRO 112 OK 71 89 83 97 3.3-7.1 3814/2.3=37, 4.0/8202=37, 3812/2.3=30, 7.5/3758=28...(16) H GLY 110 - HD3 PRO 112 poor 15 73 20 - 3.6-7.8 H GLY 110 - HD3 PRO 412 far 2 73 3 - 5.0-86.1 H VAL 88 - HD3 PRO 412 far 0 89 0 - 7.0-85.9 H GLU 113 - HD3 PRO 412 far 0 93 0 - 9.3-88.1 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.34 A): 1 out of 9 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 1.6-4.9 3819/1.8=76, 4.9=70, 3.6/492=65, 536/1266=57...(17) H GLU 85 - HG2 GLU 113 far 3 60 5 - 5.0-13.9 H GLN 82 - HG2 GLU 113 far 2 99 3 - 5.4-16.3 H LEU 118 - HG2 GLU 413 far 2 97 3 - 5.3-82.8 H GLN 82 - HG2 GLU 413 far 0 99 0 - 7.0-88.9 HE21 GLN 71 - HG2 GLU 113 far 0 83 0 - 7.9-19.4 H GLU 85 - HG2 GLU 413 far 0 60 0 - 8.0-87.2 H LEU 118 - HG2 GLU 113 far 0 97 0 - 8.0-11.6 H GLU 114 - HG2 GLU 413 far 0 93 0 - 8.6-88.3 Violated in 10 structures by 0.17 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 1.4-3.7 1266=86, 1267/1.8=81, 1268/3.0=72, 2.9/492=68...(23) H GLY 110 - HG2 GLU 113 far 7 73 10 - 4.2-11.2 H VAL 88 - HG2 GLU 113 far 0 89 0 - 6.4-10.8 H VAL 88 - HG2 GLU 413 far 0 89 0 - 8.2-85.0 Violated in 0 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 4.40 A): 1 out of 9 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 1.6-5.2 3817/1.8=79, 4.9=73, 3.6/491=71, 4.2/3851=66...(14) H GLN 82 - HG3 GLU 113 far 10 99 10 - 4.5-15.9 H GLU 85 - HG3 GLU 113 far 5 60 8 - 5.3-13.5 H GLN 82 - HG3 GLU 413 far 2 99 3 - 5.8-89.4 H LEU 118 - HG3 GLU 413 far 2 97 3 - 5.2-83.5 H GLU 85 - HG3 GLU 413 far 0 60 0 - 6.6-87.8 H GLU 114 - HG3 GLU 413 far 0 93 0 - 7.4-89.0 HE21 GLN 71 - HG3 GLU 113 far 0 83 0 - 7.5-20.3 H LEU 118 - HG3 GLU 113 far 0 97 0 - 8.0-11.5 Violated in 11 structures by 0.19 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 1.7-4.1 1267=100, 1266/1.8=84, 1268/3.0=78, 2.9/491=75...(22) H GLY 110 - HG3 GLU 113 far 14 92 15 - 4.3-11.7 H VAL 88 - HG3 GLU 113 far 0 68 0 - 6.7-11.0 H GLY 110 - HG3 GLU 413 far 0 92 0 - 8.7-89.1 H VAL 88 - HG3 GLU 413 far 0 68 0 - 9.3-85.6 H GLU 113 - HG3 GLU 413 far 0 100 0 - 9.4-91.0 Violated in 0 structures by 0.00 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 2 out of 10 assignments used, quality = 0.95: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.5-2.9 2.9=100 H VAL 88 + HA ARG 66 OK 24 46 60 87 2.9-12.4 4.0/3844=47, 5.0/8226=29, 4.0/3845=23, 1116/2541=18...(15) H GLU 113 - HA ARG 66 far 9 49 18 - 3.7-11.6 H VAL 88 - HA ARG 366 far 2 46 5 - 3.9-90.2 H GLU 113 - HA GLU 413 far 0 93 0 - 7.2-91.2 H GLY 110 - HA GLU 113 far 0 73 0 - 7.5-10.2 H VAL 88 - HA GLU 113 far 0 89 0 - 8.5-11.6 H GLY 110 - HA ARG 66 far 0 35 0 - 8.7-15.4 H VAL 88 - HA GLU 413 far 0 89 0 - 9.7-83.2 H GLY 110 - HA GLU 413 far 0 73 0 - 9.8-90.6 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 11 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.2-3.6 3.6=100 H LEU 118 - HA GLU 413 far 2 100 3 - 3.9-85.1 H GLU 114 - HA GLU 413 far 2 99 3 - 5.3-90.6 H GLU 114 - HA ARG 66 far 0 56 0 - 6.2-11.7 H LEU 118 - HA GLU 113 far 0 100 0 - 6.6-9.1 H GLN 82 - HA ARG 66 far 0 49 0 - 6.8-16.0 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.1-12.5 H GLN 82 - HA GLU 113 far 0 93 0 - 7.4-16.4 H GLN 82 - HA GLU 413 far 0 93 0 - 7.8-87.0 HE21 GLN 71 - HA GLU 113 far 0 63 0 - 9.2-20.0 H GLN 82 - HA ARG 366 far 0 49 0 - 9.4-92.2 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 2 out of 10 assignments used, quality = 0.70: H GLU 67 + HA ARG 66 OK 56 56 100 100 2.6-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 32 34 95 99 1.6-6.3 316/3844=39, 2.2/103=35, 311/2541=33, 209/3.0=25...(22) H GLU 67 - HA GLU 113 far 5 99 5 - 5.8-15.8 HH2 TRP 72 - HA ARG 66 far 4 57 8 - 5.5-12.1 QE PHE 47 - HA GLU 113 far 2 71 3 - 5.9-14.0 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 6.0-11.6 HH2 TRP 72 - HA GLU 413 far 0 100 0 - 8.0-78.0 HZ2 TRP 72 - HA GLU 413 far 0 60 0 - 8.9-77.1 HH2 TRP 72 - HA ARG 366 far 0 57 0 - 9.0-85.1 QE PHE 47 - HA GLU 413 far 0 71 0 - 9.5-63.3 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A): 2 out of 11 assignments used, quality = 0.88: H ALA 116 + HA GLU 113 OK 76 81 95 99 3.2-6.2 2.9/3842=73, 634/2.9=37, 978/3837=36, 533/575=34...(17) H LEU 68 + HA ARG 66 OK 48 49 100 97 3.3-5.3 217/3.6=62, 959/8158=27, 6.5=25, 3163/3844=23...(16) H LEU 89 - HA ARG 66 far 4 43 10 - 3.3-13.5 H ALA 116 - HA GLU 413 far 4 81 5 - 2.0-89.3 H LEU 89 - HA GLU 113 far 0 85 0 - 5.9-10.6 H LEU 89 - HA ARG 366 far 0 43 0 - 6.1-88.1 H SER 79 - HA GLU 413 far 0 93 0 - 6.3-83.7 H SER 79 - HA ARG 366 far 0 49 0 - 7.0-90.7 H LEU 68 - HA GLU 113 far 0 93 0 - 7.1-15.9 H LEU 89 - HA GLU 413 far 0 85 0 - 7.5-85.8 H ALA 116 - HA ARG 66 far 0 40 0 - 7.6-12.3 Violated in 3 structures by 0.04 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 2.3-2.9 3.0=100 H ARG 66 - HA GLU 113 far 7 98 8 - 5.1-13.4 H GLU 81 - HA GLU 113 far 0 76 0 - 7.1-17.8 H GLU 81 - HA ARG 66 far 0 37 0 - 7.6-17.1 H ARG 66 - HA GLU 413 far 0 98 0 - 9.6-86.3 H GLU 81 - HA GLU 413 far 0 76 0 - 9.6-87.6 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 3.79 A): 2 out of 23 assignments used, quality = 0.86: H GLU 114 + HB3 GLU 113 OK 75 76 100 99 2.4-4.1 4.2=72, 3817/3.0=46, 3819/3.0=45, 3828/1.8=44...(13) H GLN 82 + HB3 GLU 81 OK 46 47 100 99 2.1-3.9 2922/1.8=55, 4.6=55, 2914/2.9=51, 335/4.0=48...(13) H GLU 85 - HB3 GLU 81 far 5 33 15 - 4.6-8.8 H GLU 114 - HB3 GLU 81 far 2 30 8 - 2.9-17.8 H LEU 118 - HB3 GLU 413 far 2 85 3 - 2.5-85.6 H GLN 82 - HB2 ARG 74 far 2 75 3 - 3.4-13.9 H GLN 82 - HB3 GLU 381 far 1 47 3 - 2.8-93.5 H GLU 85 - HB3 GLU 413 far 0 83 0 - 5.5-85.7 H GLN 82 - HB3 GLU 413 far 0 100 0 - 5.7-87.3 H GLN 82 - HB3 GLU 113 far 0 100 0 - 5.9-17.1 H GLU 85 - HB2 ARG 74 far 0 56 0 - 7.3-14.3 HE21 GLN 71 - HB3 GLU 381 far 0 43 0 - 7.3-91.3 H GLU 85 - HB3 GLU 381 far 0 33 0 - 7.4-91.6 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.4-9.9 H GLU 85 - HB3 GLU 113 far 0 83 0 - 7.5-13.4 H GLU 114 - HB3 GLU 413 far 0 76 0 - 7.8-91.1 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 8.0-14.3 H GLU 114 - HB2 ARG 74 far 0 50 0 - 8.5-20.0 H LEU 118 - HB3 GLU 81 far 0 34 0 - 8.6-23.5 HE21 GLN 71 - HB3 GLU 113 far 0 97 0 - 8.9-21.2 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.1-15.9 H ALA 42 - HB2 ARG 74 far 0 50 0 - 9.2-18.8 H GLU 114 - HB3 GLU 381 far 0 30 0 - 9.3-87.2 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 12 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.3-3.9 1268/1.8=88, 4.0=82, 1267/3.0=59, 1266/3.0=56...(25) H GLU 113 - HB3 GLU 81 far 2 46 5 - 3.7-16.4 H GLY 110 - HB3 GLU 81 far 1 39 3 - 1.9-18.4 H GLY 110 - HB3 GLU 113 far 0 92 0 - 5.7-10.6 H GLY 110 - HB2 ARG 74 far 0 64 0 - 6.4-23.2 H VAL 88 - HB3 GLU 81 far 0 26 0 - 7.9-12.8 H VAL 88 - HB3 GLU 413 far 0 68 0 - 8.2-83.4 H GLU 113 - HB2 ARG 74 far 0 74 0 - 8.5-17.9 H VAL 88 - HB2 ARG 74 far 0 44 0 - 8.8-15.8 H GLU 113 - HB3 GLU 413 far 0 100 0 - 8.9-91.4 H VAL 88 - HB3 GLU 113 far 0 68 0 - 9.1-12.7 H GLU 113 - HB3 GLU 381 far 0 46 0 - 9.7-89.2 Violated in 4 structures by 0.02 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 2 out of 18 assignments used, quality = 0.97: H GLU 114 + HB2 GLU 113 OK 92 93 100 99 1.6-4.2 4.2=65, 1280/1.8=55, 3817/3.0=45, 3819/3.0=44...(14) H GLN 82 + HB2 GLU 81 OK 64 65 100 99 2.0-4.5 1062/1.8=77, 4.6=50, 2914/2.9=45, 339/4.0=44...(13) H GLN 82 - HB2 GLU 113 far 5 99 5 - 4.8-16.3 H GLU 85 - HB2 GLU 81 far 5 33 15 - 3.7-8.2 H GLU 114 - HB2 GLU 81 far 4 57 8 - 4.4-16.8 H GLN 82 - HB2 GLU 413 far 2 99 3 - 4.8-86.7 H LEU 118 - HB2 GLU 413 far 2 97 3 - 3.8-85.0 H GLN 82 - HB2 GLU 381 far 2 65 3 - 3.5-92.9 HE21 GLN 71 - HB2 GLU 381 far 0 49 0 - 5.7-91.9 H GLU 85 - HB2 GLU 413 far 0 60 0 - 6.0-85.1 H GLU 85 - HB2 GLU 113 far 0 60 0 - 6.1-12.0 H GLU 85 - HB2 GLU 381 far 0 33 0 - 7.0-91.0 H GLU 114 - HB2 GLU 413 far 0 93 0 - 7.5-90.5 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.8-9.9 H GLU 114 - HB2 GLU 381 far 0 57 0 - 7.8-88.1 HE21 GLN 71 - HB2 GLU 113 far 0 83 0 - 8.5-20.5 H LEU 118 - HB2 GLU 81 far 0 62 0 - 9.6-22.7 HE21 GLN 71 - HB2 GLU 81 far 0 49 0 - 9.9-20.9 Violated in 1 structures by 0.01 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 9 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-3.3 4.0=83, 3827/1.8=71, 1267/3.0=56, 1266/3.0=53...(24) H GLY 110 - HB2 GLU 113 poor 18 73 25 - 4.8-9.8 H GLY 110 - HB2 GLU 81 far 3 42 8 - 3.3-17.6 H GLU 113 - HB2 GLU 81 far 0 57 0 - 5.3-15.2 H VAL 88 - HB2 GLU 413 far 0 89 0 - 7.3-82.8 H VAL 88 - HB2 GLU 81 far 0 53 0 - 8.0-11.8 H VAL 88 - HB2 GLU 113 far 0 89 0 - 8.0-11.1 H GLU 113 - HB2 GLU 381 far 0 57 0 - 8.1-90.1 H GLU 113 - HB2 GLU 413 far 0 93 0 - 8.3-90.7 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 9 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.1-3.7 4.0=96, 3831/1.8=73, 1051/2.9=59, 335/4.6=39...(19) H GLU 81 - HB3 GLU 113 far 2 92 3 - 5.3-19.0 H GLU 81 - HB2 ARG 74 far 2 64 3 - 4.0-14.6 H GLU 81 - HB3 GLU 381 far 1 39 3 - 2.0-94.0 H ARG 66 - HB3 GLU 113 far 0 89 0 - 6.0-12.0 H ARG 66 - HB3 GLU 81 far 0 37 0 - 7.2-21.3 H GLU 81 - HB3 GLU 413 far 0 92 0 - 7.6-87.9 H ARG 66 - HB2 ARG 74 far 0 61 0 - 8.9-16.0 H GLU 81 - HB2 ARG 374 far 0 64 0 - 9.5-86.5 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 7 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.1-3.6 4.0=95, 3830/1.8=72, 1051/2.9=49, 335/4.6=32...(18) H ARG 66 - HB2 GLU 113 far 10 98 10 - 4.4-11.8 H GLU 81 - HB2 GLU 113 far 6 76 8 - 4.5-18.1 H GLU 81 - HB2 GLU 381 far 1 43 3 - 3.3-93.4 H GLU 81 - HB2 GLU 413 far 0 76 0 - 6.8-87.3 H ARG 66 - HB2 GLU 81 far 0 63 0 - 7.5-21.4 H ARG 66 - HB2 GLU 413 far 0 98 0 - 8.9-87.5 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.94: QD1 LEU 62 + HG2 GLU 113 OK 94 99 95 100 1.9-9.6 2.1/8211=90, 3835/1.8=85, 3837/492=74, 8301/3838=63...(19) QD1 LEU 62 - HG2 GLU 413 far 5 99 5 - 1.8-58.5 ?HB3 LEU 73 - HG2 GLU 113 far 2 69 3 - 6.4-18.3 Violated in 5 structures by 0.33 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 62 + HG2 GLU 113 OK 95 100 95 100 2.8-7.1 8211=96, 3834/1.8=82, 2.1/3832=82, ~3835=68...(20) QD1 LEU 73 - HG2 GLU 113 far 17 98 18 - 5.4-13.4 QD2 LEU 62 - HG2 GLU 413 far 5 100 5 - 4.0-58.1 QD1 LEU 73 - HG2 GLU 413 far 2 98 3 - 5.7-51.8 ?HB3 LEU 73 - HG2 GLU 113 far 2 41 5 - 6.4-18.3 Violated in 5 structures by 0.40 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 1 out of 6 assignments used, quality = 0.83: QD2 LEU 62 + HG3 GLU 113 OK 83 95 88 100 3.7-7.7 2.1/3835=85, 8211/1.8=83, 1275/1267=61, ~3832=58...(19) QD1 LEU 73 - HG3 GLU 113 poor 17 87 20 - 4.6-13.5 QD2 LEU 62 - HG3 GLU 413 far 5 95 5 - 4.2-58.6 ?HB3 LEU 73 - HG3 GLU 113 far 4 42 10 - 5.1-17.0 QD1 LEU 73 - HG3 GLU 413 far 2 87 3 - 4.4-52.3 Violated in 17 structures by 1.05 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.62: QD1 LEU 62 + HG3 GLU 113 OK 62 89 70 100 3.2-10.1 3837/491=66, 2.1/3834=65, 3832/1.8=65, ~8211=61...(19) QD1 LEU 62 - HG3 GLU 413 far 4 89 5 - 1.8-59.1 ?HB3 LEU 73 - HG3 GLU 113 far 4 71 5 - 5.1-17.0 Violated in 20 structures by 1.34 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 3 out of 9 assignments used, quality = 0.96: QD2 LEU 62 + HA GLU 113 OK 90 100 90 100 2.0-6.9 2.1/3837=79, 8208/3842=64, 8211/492=53, 1275/2.9=51...(29) QD2 LEU 62 + HA ARG 66 OK 50 57 88 100 3.0-5.9 ~8302=49, 8209/2.5=46, 948/3.0=42, 3148/3844=41...(23) QD1 LEU 73 + HA ARG 66 OK 24 54 60 72 3.4-7.5 3110/8226=39, 3148/3844=21, 8279=21, 3115/8273=17...(8) QD2 LEU 62 - HA GLU 413 far 5 100 5 - 3.3-56.7 QD1 LEU 73 - HA GLU 413 far 0 98 0 - 6.7-50.3 HB3 ARG 44 - HA ARG 66 far 0 57 0 - 7.1-13.6 QD1 LEU 73 - HA GLU 113 far 0 98 0 - 7.2-13.6 QD1 LEU 73 - HA ARG 366 far 0 54 0 - 9.0-56.1 Violated in 5 structures by 0.17 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.94: QD1 LEU 62 + HA GLU 113 OK 94 99 95 100 1.7-8.0 8301/3842=63, 1274/2.9=47, 3835/491=43, 8304=38...(28) QD1 LEU 62 - HA GLU 413 far 5 99 5 - 2.4-59.0 QD1 LEU 62 - HA ARG 66 far 3 55 5 - 4.6-8.3 Violated in 5 structures by 0.23 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 4.88 A): 1 out of 10 assignments used, quality = 0.86: QB ALA 116 + HG2 GLU 113 OK 86 93 93 100 3.5-7.4 3839/1.8=84, 3842/492=80, 8208/8211=68, 8301/3832=61...(10) QB ALA 116 - HG2 GLU 413 far 5 93 5 - 3.5-56.2 QG2 THR 56 - HG2 GLU 113 far 0 78 0 - 6.6-14.9 HB2 LEU 73 - HG2 GLU 113 far 0 100 0 - 7.2-18.2 HB2 LEU 73 - HG2 GLU 413 far 0 100 0 - 7.9-80.3 QG2 THR 56 - HG2 GLU 413 far 0 78 0 - 8.7-58.6 HG3 GLN 91 - HG2 GLU 413 far 0 87 0 - 9.1-85.9 HG3 GLN 91 - HG2 GLU 113 far 0 87 0 - 9.7-15.4 Violated in 15 structures by 0.70 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 7 assignments used, quality = 0.40: QB ALA 116 + HG3 GLU 113 OK 40 100 40 99 4.6-7.4 3842/491=73, 3838/1.8=66, 1619/3835=58, 1663/1267=53...(9) QB ALA 116 - HG3 GLU 413 far 5 100 5 - 3.6-56.7 ?HB3 LEU 73 - HG3 GLU 113 far 5 92 5 - 5.1-17.0 HB2 LEU 73 - HG3 GLU 413 far 0 100 0 - 6.7-80.9 HB2 LEU 73 - HG3 GLU 113 far 0 100 0 - 6.7-17.0 HG3 GLN 91 - HG3 GLU 413 far 0 65 0 - 9.4-86.7 Violated in 20 structures by 1.76 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 2 out of 6 assignments used, quality = 0.80: QB ALA 115 + HG2 GLU 113 OK 64 99 65 99 4.1-6.8 1678/8211=62, 4.6/3838=53, 5.7/3817=46, 1270/1266=33...(14) HG LEU 62 + HG2 GLU 113 OK 45 99 45 100 3.2-9.5 2.1/8211=91, 2.1/3832=79, ~3835=65, ~3834=60...(11) HG LEU 62 - HG2 GLU 413 far 5 99 5 - 3.0-89.3 ?HB3 LEU 73 - HG2 GLU 113 far 4 77 5 - 6.4-18.3 QB ALA 115 - HG2 GLU 413 far 2 99 3 - 6.2-56.2 Violated in 13 structures by 0.48 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 1 out of 13 assignments used, quality = 0.44: QB ALA 63 + HG2 GLU 113 OK 44 100 50 88 3.3-12.3 1696/3.9=64, 5.9/8211=41, 5.9/3832=36, 6.8/3840=12 HG3 ARG 70 - HG2 GLU 113 poor 19 85 23 - 3.6-17.3 QB ALA 63 - HG2 GLU 413 far 5 100 5 - 4.4-60.0 HB3 ARG 78 - HG2 GLU 413 far 2 85 3 - 5.0-83.8 QB ALA 117 - HG2 GLU 413 far 2 71 3 - 2.6-52.1 QB ALA 117 - HG2 GLU 113 far 0 71 0 - 6.4-9.2 QG ARG 108 - HG2 GLU 113 far 0 85 0 - 6.5-13.9 HB3 ARG 78 - HG2 GLU 113 far 0 85 0 - 7.1-20.2 QG ARG 108 - HG2 GLU 413 far 0 85 0 - 9.3-69.0 HB2 LEU 96 - HG2 GLU 413 far 0 100 0 - 9.3-88.5 HB2 LEU 96 - HG2 GLU 113 far 0 100 0 - 9.9-14.5 Violated in 19 structures by 2.23 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 14 assignments used, quality = 0.87: QB ALA 116 + HA GLU 113 OK 87 93 95 98 2.0-5.7 1623=57, 8301/3837=41, 1271/2.9=33, 3839/491=32...(14) QB ALA 116 - HA GLU 413 far 5 93 5 - 1.7-58.1 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 5.8-16.2 QB ALA 116 - HA ARG 66 far 0 49 0 - 6.4-9.9 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 6.4-10.4 QG2 THR 56 - HA GLU 113 far 0 78 0 - 7.2-14.2 HG3 GLN 91 - HA ARG 366 far 0 44 0 - 7.9-90.1 HB2 LEU 73 - HA GLU 113 far 0 100 0 - 9.1-17.9 HB2 LEU 73 - HA GLU 413 far 0 100 0 - 9.1-78.5 QG2 THR 56 - HA GLU 413 far 0 78 0 - 9.3-60.6 QG2 THR 56 - HA ARG 66 far 0 38 0 - 9.8-12.1 HG3 GLN 91 - HA GLU 113 far 0 87 0 - 10.0-15.4 Violated in 12 structures by 0.34 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 9 assignments used, quality = 0.51: QG2 VAL 88 + HA ARG 66 OK 51 53 95 100 1.7-12.7 8234=59, 2425/2.5=51, 944/3.0=44, 3144/3.4=44...(30) QG2 VAL 88 - HA ARG 366 far 3 53 5 - 1.8-57.9 QG2 VAL 88 - HA GLU 113 far 2 97 3 - 4.1-9.2 QG1 VAL 119 - HA GLU 413 far 0 63 0 - 5.5-55.9 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 5.6-8.6 QG1 VAL 119 - HA ARG 66 far 0 29 0 - 8.6-12.6 QG2 VAL 88 - HA GLU 413 far 0 97 0 - 9.8-53.0 Violated in 2 structures by 0.49 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 2 out of 30 assignments used, quality = 0.73: QG1 VAL 88 + HA ARG 66 OK 55 58 95 100 1.5-12.8 2.1/3844=86, 3147/2.5=83, 945/3.0=63, 8198/3.4=50...(33) QG1 VAL 88 + HA GLU 113 OK 39 100 40 97 4.4-8.0 2270/3837=51, 3796/4.9=39, 3794/4.9=38, 3743/5.3=32...(14) QG1 VAL 88 - HA ARG 366 far 3 58 5 - 1.8-57.0 QD2 LEU 118 - HA GLU 413 far 2 99 3 - 5.3-54.3 QD2 LEU 86 - HA GLU 413 far 2 89 3 - 5.0-51.4 QD1 LEU 93 - HA GLU 413 far 2 63 3 - 1.8-57.8 ?HB3 LEU 73 - HA ARG 66 far 1 57 3 - 5.5-10.3 QD2 LEU 86 - HA ARG 66 far 1 46 3 - 5.5-9.9 QD2 LEU 86 - HA ARG 366 far 0 46 0 - 6.2-57.2 QG1 VAL 77 - HA GLU 113 far 0 100 0 - 6.4-18.1 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 6.4-9.2 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.4-9.2 QG2 VAL 77 - HA GLU 113 far 0 81 0 - 6.6-16.9 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 6.7-11.5 QD1 LEU 118 - HA GLU 413 far 0 71 0 - 6.9-54.9 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 7.3-12.0 QG2 VAL 77 - HA ARG 366 far 0 40 0 - 7.5-54.7 QD1 ILE 100 - HA GLU 113 far 0 65 0 - 7.7-11.8 QG1 VAL 77 - HA ARG 366 far 0 57 0 - 7.7-53.5 QD2 LEU 86 - HA GLU 113 far 0 89 0 - 7.8-14.1 QG1 VAL 77 - HA ARG 66 far 0 57 0 - 8.1-14.7 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 8.3-13.2 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 8.5-14.2 QG1 VAL 88 - HA GLU 413 far 0 100 0 - 8.5-55.4 QG2 VAL 77 - HA GLU 413 far 0 81 0 - 8.6-49.0 HB3 LEU 96 - HA GLU 113 far 0 95 0 - 9.0-13.5 HB3 LEU 96 - HA GLU 413 far 0 95 0 - 9.4-89.1 QD1 LEU 93 - HA ARG 366 far 0 29 0 - 9.5-53.6 QG1 VAL 77 - HA GLU 413 far 0 100 0 - 9.9-47.8 Violated in 2 structures by 0.08 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 12 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 4.3-16.3 QG GLN 82 - HG3 GLU 413 far 0 60 0 - 4.8-69.0 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 5.0-87.2 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 5.7-15.3 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 5.8-86.5 HG3 GLN 71 - HG3 GLU 113 far 0 71 0 - 6.0-19.4 QB GLU 90 - HG3 GLU 413 far 0 100 0 - 6.3-65.6 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 6.5-15.7 QB GLU 90 - HG3 GLU 113 far 0 100 0 - 7.9-13.0 HG3 GLN 64 - HG3 GLU 113 far 0 99 0 - 8.1-16.2 HG3 GLN 64 - HG3 GLU 413 far 0 99 0 - 9.6-92.1 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 8 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 85 - HG2 GLU 113 far 2 63 3 - 3.7-15.9 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 4.2-16.3 HB2 MET 83 - HG2 GLU 413 far 0 97 0 - 6.4-85.5 HG3 GLU 67 - HG2 GLU 113 far 0 76 0 - 7.3-16.8 HG3 GLU 85 - HG2 GLU 413 far 0 63 0 - 7.5-88.7 HB2 MET 83 - HG2 GLU 113 far 0 97 0 - 8.0-15.3 HG3 GLU 81 - HG2 GLU 413 far 0 97 0 - 9.3-90.4 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 23 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.7-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 poor 14 22 65 - 2.8-6.3 HG2 GLU 113 - HB3 GLU 81 far 4 44 10 - 4.1-18.3 QB GLU 90 - HB2 ARG 374 far 2 75 3 - 4.4-64.6 HG2 GLN 59 - HB3 GLU 413 far 2 63 3 - 4.2-89.2 QG GLN 82 - HB2 ARG 74 far 1 38 3 - 3.7-13.8 QG GLN 82 - HB3 GLU 381 far 1 22 3 - 2.6-72.0 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 4.8-13.2 QG GLN 82 - HB3 GLU 413 far 0 60 0 - 4.8-67.1 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 5.3-12.1 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 5.5-14.5 QG GLN 82 - HB3 GLU 113 far 0 60 0 - 5.7-16.6 HG3 GLN 71 - HB3 GLU 381 far 0 27 0 - 5.9-88.8 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 6.0-88.5 QB GLU 90 - HB3 GLU 413 far 0 100 0 - 6.1-63.7 HG2 GLU 113 - HB2 ARG 74 far 0 71 0 - 6.4-19.5 HG3 GLN 71 - HB3 GLU 113 far 0 71 0 - 7.0-19.5 QB GLU 90 - HB2 ARG 74 far 0 75 0 - 7.3-15.6 HG2 GLN 59 - HB3 GLU 81 far 0 23 0 - 7.8-26.1 QB GLU 90 - HB3 GLU 81 far 0 47 0 - 8.1-14.0 HG3 GLN 71 - HB3 GLU 81 far 0 27 0 - 8.6-19.2 HG3 GLN 59 - HB3 GLU 81 far 0 27 0 - 8.6-26.9 QB GLU 90 - HB3 GLU 113 far 0 100 0 - 8.9-14.2 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 22 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-2.9 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.2-3.0 2.9=100 HG3 GLU 81 - HB3 GLU 113 far 7 97 8 - 3.1-16.5 HG3 GLU 113 - HB3 GLU 81 far 7 45 15 - 3.1-18.0 HG3 GLU 81 - HB2 ARG 74 far 3 69 5 - 4.1-15.9 HB2 MET 83 - HB2 ARG 74 far 3 69 5 - 4.2-12.0 HG3 GLU 85 - HB3 GLU 81 far 1 23 5 - 3.8-10.5 HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 4.6-94.9 HG3 GLU 85 - HB3 GLU 413 far 0 63 0 - 5.1-87.1 HB2 MET 83 - HB3 GLU 381 far 0 43 0 - 5.2-90.0 HG3 GLU 113 - HB2 ARG 74 far 0 73 0 - 5.7-18.3 HB2 MET 83 - HB3 GLU 413 far 0 97 0 - 5.8-84.0 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 5.9-8.8 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 6.1-15.9 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 6.3-93.1 HG3 GLU 81 - HB3 GLU 413 far 0 97 0 - 7.3-88.9 HG3 GLU 67 - HB3 GLU 113 far 0 76 0 - 7.8-16.7 HG3 GLU 85 - HB2 ARG 74 far 0 40 0 - 8.4-14.8 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 8.6-18.8 HB2 MET 83 - HB3 GLU 113 far 0 97 0 - 8.7-16.9 HG3 GLU 113 - HB3 GLU 381 far 0 45 0 - 9.3-91.3 HG3 GLU 113 - HB3 GLU 413 far 0 99 0 - 9.9-91.1 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 13 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 GLU 81 - HG3 GLU 113 far 12 83 15 - 3.1-18.0 HB2 LEU 93 - HG3 GLU 413 far 2 97 3 - 3.5-89.9 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 4.7-7.3 HB2 ARG 74 - HG3 GLU 113 far 0 100 0 - 5.7-18.3 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 6.7-11.5 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 6.7-59.6 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 6.9-13.4 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 6.9-11.2 HG LEU 118 - HG3 GLU 413 far 0 92 0 - 8.6-84.3 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 9.2-90.4 HB3 GLU 81 - HG3 GLU 413 far 0 83 0 - 9.3-91.3 HB3 GLU 113 - HG3 GLU 413 far 0 100 0 - 9.9-91.1 Violated in 0 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.96 A): 1 out of 11 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=98, 3.0/491=40, 1268/1267=29, 4.2/3819=20...(8) HB2 GLU 81 - HG3 GLU 113 far 12 97 13 - 1.9-16.9 QB GLN 82 - HG3 GLU 413 far 2 71 3 - 3.0-66.9 QB GLN 82 - HG3 GLU 113 far 2 71 3 - 3.7-16.6 HG LEU 93 - HG3 GLU 413 far 0 65 0 - 4.8-91.6 HB3 GLU 60 - HG3 GLU 113 far 0 85 0 - 7.7-17.6 HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 7.9-89.9 HB2 GLU 81 - HG3 GLU 413 far 0 97 0 - 8.0-92.3 HG LEU 68 - HG3 GLU 113 far 0 90 0 - 8.3-16.7 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 9.0-14.7 HB2 GLU 113 - HG3 GLU 413 far 0 99 0 - 9.3-90.5 Violated in 3 structures by 0.01 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 13 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 PRO 112 - HG2 GLU 113 far 17 97 18 - 3.8-6.6 HB3 GLU 81 - HG2 GLU 113 far 8 83 10 - 4.1-18.3 HB2 LEU 93 - HG2 GLU 413 far 2 97 3 - 4.3-89.3 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 5.9-11.2 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 6.2-12.0 HB2 ARG 74 - HG2 GLU 113 far 0 100 0 - 6.4-19.5 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 7.2-12.0 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 7.3-59.1 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 8.6-89.6 HB3 PRO 112 - HG2 GLU 413 far 0 97 0 - 9.1-89.2 HG LEU 118 - HG2 GLU 413 far 0 92 0 - 9.4-83.6 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 10.0-13.8 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 11 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.2-2.9 3.0=100 HB2 GLU 81 - HG2 GLU 113 far 5 97 5 - 2.9-17.2 QB GLN 82 - HG2 GLU 413 far 2 71 3 - 3.7-66.4 QB GLN 82 - HG2 GLU 113 far 2 71 3 - 4.7-16.9 HG LEU 93 - HG2 GLU 413 far 0 65 0 - 6.2-90.9 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 6.7-17.5 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 7.9-14.4 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 8.5-89.2 HB2 GLU 81 - HG2 GLU 413 far 0 97 0 - 9.1-91.7 HG LEU 68 - HG2 GLU 113 far 0 90 0 - 9.2-15.6 HB2 GLU 113 - HG2 GLU 413 far 0 99 0 - 9.8-89.7 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 23 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-2.8 3.0=100 HB3 PRO 112 - HA ARG 66 poor 13 52 25 - 3.3-14.4 HB2 LEU 65 - HA ARG 66 poor 11 31 35 - 3.7-5.6 HB3 PRO 112 - HA GLU 113 far 7 97 8 - 3.8-5.9 HB2 LEU 93 - HA GLU 413 far 2 97 3 - 4.2-87.6 HB3 GLU 81 - HA GLU 113 far 2 83 3 - 4.4-18.4 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 5.3-19.2 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 5.3-12.4 QB ALA 61 - HA GLU 113 far 0 68 0 - 6.1-10.6 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 6.8-15.6 QB ALA 61 - HA ARG 66 far 0 32 0 - 6.8-9.8 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 6.8-86.8 HB3 GLU 113 - HA GLU 413 far 0 100 0 - 6.9-92.7 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.0-9.2 HG LEU 118 - HA GLU 413 far 0 92 0 - 7.2-85.9 QB ALA 61 - HA GLU 413 far 0 68 0 - 7.2-60.7 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 7.3-13.0 QB ARG 46 - HA ARG 66 far 0 57 0 - 7.6-11.2 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 7.9-13.9 HB2 ARG 74 - HA GLU 113 far 0 100 0 - 8.3-18.6 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 8.5-88.3 HB3 PRO 112 - HA GLU 413 far 0 97 0 - 9.1-87.5 HB3 GLU 81 - HA ARG 366 far 0 41 0 - 9.9-91.6 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 33 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 113 far 4 83 5 - 1.7-18.1 HB2 ARG 74 - HB2 GLU 81 far 3 67 5 - 3.8-17.4 HB2 LEU 93 - HB2 GLU 413 far 2 97 3 - 3.2-87.1 HB3 GLU 113 - HB2 GLU 81 far 2 67 3 - 3.6-17.7 HB3 GLU 81 - HB2 GLU 381 far 1 49 3 - 3.2-94.7 HB2 ARG 124 - QB GLU 99 far 1 39 3 - 3.4-16.9 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 4.4-7.0 HG LEU 122 - QB GLU 99 far 0 49 0 - 4.5-16.4 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 5.0-8.7 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 5.7-17.2 HB2 ARG 74 - HB2 GLU 113 far 0 100 0 - 6.2-19.5 HG LEU 122 - QB GLU 399 far 0 49 0 - 6.2-71.4 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 6.3-60.9 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 6.4-14.5 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 6.6-11.0 HB2 LEU 93 - HB2 GLU 81 far 0 61 0 - 7.3-20.6 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 7.6-14.6 HB3 PRO 112 - HB2 GLU 413 far 0 97 0 - 7.6-88.1 HB3 GLU 113 - HB2 GLU 381 far 0 67 0 - 7.8-90.1 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 7.9-11.8 HG LEU 118 - HB2 GLU 413 far 0 92 0 - 8.1-85.8 HB3 GLU 125 - QB GLU 399 far 0 48 0 - 8.3-67.6 HB2 ARG 124 - QB GLU 399 far 0 39 0 - 8.4-64.8 HB3 GLU 81 - HB2 GLU 413 far 0 83 0 - 8.4-88.6 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 8.4-89.5 HB3 GLU 113 - HB2 GLU 413 far 0 100 0 - 8.7-92.5 HB2 ARG 74 - HB2 GLU 381 far 0 67 0 - 9.0-83.3 HB2 LEU 93 - HB2 GLU 113 far 0 97 0 - 9.4-15.1 HG LEU 118 - HB2 GLU 81 far 0 56 0 - 9.5-21.7 QB ALA 61 - QB GLU 99 far 0 33 0 - 9.6-16.4 QB ALA 61 - QB GLU 399 far 0 33 0 - 9.7-36.2 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 5 assignments used, quality = 0.95: HA PRO 109 + QB GLU 114 OK 95 100 95 100 1.3-5.3 553/3857=59, 3867/2.5=59, 3862/2.5=56, 573/3859=52...(15) HA PRO 109 - QB GLU 414 far 2 100 3 - 4.3-69.6 HB2 SER 79 - QB GLU 114 far 0 85 0 - 6.4-16.7 HA SER 79 - QB GLU 114 far 0 85 0 - 6.6-17.6 HB2 SER 79 - QB GLU 414 far 0 85 0 - 7.9-61.7 Violated in 1 structures by 0.05 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.97: H SER 111 + QB GLU 114 OK 97 100 98 100 2.2-5.0 1260=74, 555/2.5=50, 1259/2.5=49, 563/1277=45...(20) H SER 111 - QB GLU 414 far 2 100 3 - 3.8-67.0 H GLN 107 - QB GLU 114 far 2 98 3 - 3.9-9.4 H GLN 107 - QB GLU 414 far 0 98 0 - 7.0-69.2 Violated in 13 structures by 0.35 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 2 out of 6 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.9 3.4=100 H LEU 118 + QB GLU 114 OK 21 100 30 70 3.8-6.3 574/1292=21, 1303=17, 4.8/3880=14, 3872/2.5=14...(9) H GLU 114 - QB GLU 414 far 2 100 3 - 1.3-67.7 H LEU 118 - QB GLU 414 far 0 100 0 - 4.9-67.0 H GLN 82 - QB GLU 114 far 0 90 0 - 5.2-15.3 H GLN 82 - QB GLU 414 far 0 90 0 - 6.7-62.5 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 10 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 1.4-3.2 4.0=71, 534/1277=62, 1281/2.5=52, 3865/2.5=48...(24) H ALA 115 - QB GLU 414 far 2 100 3 - 2.6-68.2 H VAL 104 - QB GLU 114 far 0 83 0 - 6.3-11.1 H GLY 121 - QB GLU 414 far 0 83 0 - 7.5-64.5 H GLY 121 - QB GLU 114 far 0 83 0 - 7.8-10.3 H ARG 70 - QB GLU 114 far 0 90 0 - 7.9-16.1 H GLN 91 - QB GLU 414 far 0 63 0 - 8.0-59.8 H GLY 128 - QB GLU 114 far 0 99 0 - 8.6-24.2 H VAL 104 - QB GLU 414 far 0 83 0 - 8.8-67.2 H GLN 91 - QB GLU 114 far 0 63 0 - 9.4-13.2 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 8 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 3.6-5.1 3874/2.5=95, 565/3859=88, 1691/5.0=64, 6.7=44...(14) H ALA 116 - QB GLU 414 far 5 100 5 - 2.8-68.0 H LEU 89 - QB GLU 414 far 5 100 5 - 5.2-61.3 H LEU 89 - QB GLU 114 far 0 100 0 - 7.1-10.3 H GLN 59 - QB GLU 114 far 0 92 0 - 8.3-10.5 H GLN 59 - QB GLU 414 far 0 92 0 - 8.7-69.9 H GLN 101 - QB GLU 114 far 0 99 0 - 9.3-13.5 H GLY 127 - QB GLU 114 far 0 92 0 - 9.8-22.1 Violated in 2 structures by 0.02 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.09 A): 2 out of 6 assignments used, quality = 0.99: H GLU 113 + QB GLU 114 OK 95 100 95 100 3.6-5.7 536/1277=65, 3875/2.5=56, 543/3859=47, 634/3860=30...(19) H GLY 110 + QB GLU 114 OK 90 95 95 100 1.7-5.6 1254=58, 3693/3856=54, 1253/2.5=53, 538/3857=53...(19) H GLU 113 - QB GLU 414 far 2 100 3 - 2.8-66.0 H GLY 110 - QB GLU 414 far 2 95 3 - 4.3-67.9 H VAL 88 - QB GLU 414 far 0 63 0 - 6.9-59.0 H VAL 88 - QB GLU 114 far 0 63 0 - 8.2-12.3 Violated in 4 structures by 0.09 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.97: HA PRO 109 + HG3 GLU 114 OK 97 100 98 100 1.9-5.6 3867/1.8=83, 3856/2.5=82, 553/3863=60, 573/3865=56...(8) HB2 SER 79 - HG3 GLU 114 far 6 85 8 - 5.1-17.1 HA PRO 109 - HG3 GLU 414 far 0 100 0 - 6.8-91.7 HA SER 79 - HG3 GLU 114 far 0 85 0 - 7.8-18.2 HB2 SER 79 - HG3 GLU 414 far 0 85 0 - 8.1-84.0 HA PRO 126 - QG GLU 54 far 0 64 0 - 8.3-21.0 Violated in 7 structures by 0.14 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.97: H SER 111 + HG3 GLU 114 OK 97 100 98 100 2.2-5.8 3857/2.5=87, 1259/1.8=85, 555/502=67, 563/3864=61...(14) H SER 111 - HG3 GLU 414 far 2 100 3 - 5.2-90.0 H GLN 107 - HG3 GLU 114 far 2 98 3 - 4.7-11.4 Violated in 9 structures by 0.29 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.6-4.6 1276/1.8=84, 1277/2.5=82, 3.0/502=68, 534/3865=50...(16) H LEU 118 - HG3 GLU 114 far 15 99 15 - 4.4-8.4 H GLN 82 - HG3 GLU 114 far 4 89 5 - 3.6-15.2 H GLU 114 - HG3 GLU 414 far 2 99 3 - 4.2-90.7 H LEU 118 - HG3 GLU 414 far 0 99 0 - 6.0-88.5 H ARG 123 - QG GLU 54 far 0 60 0 - 7.0-12.5 H GLN 82 - HG3 GLU 414 far 0 89 0 - 7.2-84.9 Violated in 3 structures by 0.10 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 11 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 2.2-4.6 1281/1.8=82, 3859/2.5=81, 534/3864=71, 3.6/502=70...(23) H ALA 115 - HG3 GLU 414 far 2 99 3 - 4.6-91.2 H ARG 70 - HG3 GLU 114 far 0 89 0 - 6.1-19.3 H VAL 104 - HG3 GLU 114 far 0 81 0 - 6.6-14.3 H GLY 121 - HG3 GLU 114 far 0 81 0 - 8.3-13.0 H GLY 121 - QG GLU 54 far 0 83 0 - 8.7-12.9 H GLN 91 - HG3 GLU 414 far 0 61 0 - 9.1-81.8 H VAL 104 - QG GLU 54 far 0 83 0 - 9.2-13.7 H GLY 121 - HG3 GLU 414 far 0 81 0 - 9.3-85.7 H GLY 128 - QG GLU 54 far 0 99 0 - 10.0-23.4 H GLN 91 - QG GLU 54 far 0 63 0 - 10.0-17.7 Violated in 5 structures by 0.03 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.96: H GLY 110 + HG3 GLU 114 OK 88 93 95 100 2.8-6.1 1253=72, 1252/1.8=67, 3693/3862=59, 538/3863=53...(12) H GLU 113 + HG3 GLU 114 OK 69 99 70 100 3.2-7.2 536/3864=73, 3875/502=63, 543/3865=54, 3861/2.5=42...(16) H GLU 113 - HG3 GLU 414 far 2 99 3 - 5.1-88.8 H GLY 110 - HG3 GLU 414 far 2 93 3 - 6.1-91.0 H VAL 88 - HG3 GLU 414 far 0 61 0 - 7.5-80.9 H VAL 88 - HG3 GLU 114 far 0 61 0 - 9.0-15.7 Violated in 4 structures by 0.10 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.92: HA PRO 109 + HG2 GLU 114 OK 92 100 93 100 1.9-6.7 3856/2.5=78, 3862/1.8=75, 553/1259=60, 573/3870=54...(7) HB2 SER 79 - HG2 GLU 114 far 4 85 5 - 5.2-18.3 HA PRO 109 - HG2 GLU 414 far 0 100 0 - 6.6-91.9 HA SER 79 - HG2 GLU 114 far 0 85 0 - 7.8-19.4 HB2 SER 79 - HG2 GLU 414 far 0 85 0 - 8.9-83.4 Violated in 2 structures by 0.14 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 2.0-5.0 1259=100, 3857/2.5=89, 3863/1.8=81, 555/504=68...(12) H SER 111 - HG2 GLU 414 far 2 100 3 - 4.3-89.3 H GLN 107 - HG2 GLU 114 far 2 98 3 - 4.6-10.9 Violated in 1 structures by 0.04 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.94: H GLU 114 + HG2 GLU 114 OK 94 95 100 100 1.6-4.4 1276=74, 1277/2.5=69, 3864/1.8=61, 3.0/504=58...(17) H LEU 118 - HG2 GLU 114 far 17 98 18 - 4.1-8.7 H GLN 82 - HG2 GLU 114 far 5 99 5 - 3.5-16.3 H LEU 118 - HG2 GLU 414 far 2 98 3 - 4.3-88.8 H GLU 114 - HG2 GLU 414 far 2 95 3 - 3.3-90.0 H GLN 82 - HG2 GLU 414 far 0 99 0 - 7.6-84.3 Violated in 4 structures by 0.09 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 1 out of 8 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 2.2-4.7 1281=92, 3859/2.5=80, 3865/1.8=75, 534/3869=73...(21) H ALA 115 - HG2 GLU 414 far 2 100 3 - 4.5-90.5 H VAL 104 - HG2 GLU 114 far 2 83 3 - 5.2-14.4 H ARG 70 - HG2 GLU 114 far 0 90 0 - 7.0-18.7 H GLY 121 - HG2 GLU 414 far 0 83 0 - 7.7-86.0 H GLY 121 - HG2 GLU 114 far 0 83 0 - 8.2-13.0 H GLN 91 - HG2 GLU 414 far 0 63 0 - 9.1-81.1 H GLN 91 - HG2 GLU 114 far 0 63 0 - 9.4-15.3 Violated in 4 structures by 0.04 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 2 out of 6 assignments used, quality = 0.94: H GLU 113 + HG2 GLU 114 OK 80 95 85 100 2.9-6.4 536/3869=70, 3875/504=64, 543/3870=50, 3861/2.5=39...(14) H GLY 110 + HG2 GLU 114 OK 72 76 95 99 2.4-6.7 1253/1.8=61, 3.6/3867=58, 1252=56, 4.6/1259=51...(12) H GLU 113 - HG2 GLU 414 far 2 95 3 - 3.5-88.1 H GLY 110 - HG2 GLU 414 far 2 76 3 - 5.7-90.2 H VAL 88 - HG2 GLU 414 far 0 87 0 - 7.0-80.3 H VAL 88 - HG2 GLU 114 far 0 87 0 - 9.1-14.5 Violated in 3 structures by 0.03 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.6-2.9 3.0=100 H LEU 118 + HA GLU 114 OK 33 100 43 79 3.6-6.2 574/577=43, 4.8/3882=29, 586/5.4=14, 1303/2.5=11...(8) H LEU 118 - HA GLU 414 far 3 100 3 - 3.5-88.6 H GLU 114 - HA GLU 414 far 2 100 3 - 3.3-88.7 H GLN 82 - HA GLU 114 far 0 90 0 - 6.8-18.2 H GLN 82 - HA GLU 414 far 0 90 0 - 7.9-82.8 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 9 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.4-3.6 3.6=100 H ALA 115 - HA GLU 414 far 5 97 5 - 4.7-89.3 H GLN 91 - HA TYR 52 far 0 52 0 - 6.8-17.9 H GLY 121 - HA GLU 414 far 0 60 0 - 7.0-85.8 H GLN 91 - HA GLU 414 far 0 85 0 - 7.6-79.8 H GLY 121 - HA GLU 114 far 0 60 0 - 8.2-10.5 H ARG 70 - HA GLU 114 far 0 71 0 - 8.4-17.3 H VAL 104 - HA GLU 114 far 0 60 0 - 8.7-13.3 H GLN 91 - HA TYR 352 far 0 52 0 - 9.2-86.0 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 3.61 A): 1 out of 11 assignments used, quality = 0.94: H ALA 116 + HA GLU 114 OK 94 100 98 97 3.5-4.7 565/3.6=53, 962=40, 533/577=38, 3860/2.5=34...(12) H ALA 116 - HA GLU 414 far 2 100 3 - 3.6-89.1 H LEU 89 - HA GLU 414 far 2 100 3 - 4.6-81.5 H GLN 59 - HA TYR 52 far 0 58 0 - 5.8-8.9 H GLN 59 - HA GLU 114 far 0 92 0 - 7.0-10.3 H LEU 89 - HA TYR 52 far 0 68 0 - 8.6-18.7 H ALA 116 - HA TYR 52 far 0 69 0 - 8.7-12.3 H LEU 89 - HA GLU 114 far 0 100 0 - 8.8-11.8 H GLN 59 - HA GLU 414 far 0 92 0 - 9.0-91.0 H GLN 101 - HA TYR 52 far 0 65 0 - 9.4-19.5 H GLN 101 - HA TYR 352 far 0 65 0 - 9.7-87.0 Violated in 17 structures by 0.49 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.94: H GLU 113 + HA GLU 114 OK 94 95 100 100 4.4-5.7 536/3.0=75, 543/3.6=52, 634/3874=42, 3861/2.5=36...(17) H GLY 110 - HA GLU 114 far 8 76 10 - 4.5-8.1 H GLU 113 - HA GLU 414 far 2 95 3 - 3.7-86.8 H VAL 88 - HA GLU 414 far 0 87 0 - 7.0-78.9 H GLY 110 - HA GLU 414 far 0 76 0 - 7.1-89.0 H GLU 113 - HA TYR 52 far 0 60 0 - 8.4-13.8 Violated in 20 structures by 0.65 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 2 out of 28 assignments used, quality = 0.60: QD2 LEU 118 + HG3 GLU 114 OK 47 98 53 92 2.4-6.9 3879/1.8=44, 3882/502=32, 3880/2.5=28, 1278/3864=19...(12) QD1 LEU 118 + HG3 GLU 114 OK 24 68 43 83 2.7-7.7 ~3879=27, 3879/1.8=22, 3880/2.5=21, 3924/3862=19...(10) QD1 ILE 100 - QG GLU 54 poor 13 66 20 - 4.6-13.3 HB3 LEU 96 - QG GLU 54 poor 12 92 25 54 3.7-12.5 249/243=29, 3.0/3344=10, 237/2190=10, 4.8/2188=8...(6) QG1 VAL 77 - HG3 GLU 114 far 7 100 8 - 2.5-20.2 QG2 ILE 100 - QG GLU 54 lone 5 98 25 19 3.7-13.4 237/2190=9, 1614/3380=5, 3412/2188=4, 918/3344=2 QG1 VAL 88 - HG3 GLU 114 far 2 100 3 - 4.7-9.8 QD2 LEU 118 - HG3 GLU 414 far 2 98 3 - 3.9-57.1 QG2 ILE 100 - QG GLU 354 far 2 98 3 - 4.7-41.1 QD2 LEU 86 - HG3 GLU 414 far 2 90 3 - 4.1-49.6 QG2 VAL 77 - HG3 GLU 114 far 2 83 3 - 3.7-18.0 QD1 ILE 100 - QG GLU 354 far 2 66 3 - 4.7-41.9 QD1 LEU 93 - HG3 GLU 114 far 2 60 3 - 5.0-12.4 QD1 LEU 118 - HG3 GLU 414 far 0 68 0 - 6.1-57.8 QD1 LEU 93 - HG3 GLU 414 far 0 60 0 - 6.1-55.8 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 6.7-14.9 QG1 VAL 77 - HG3 GLU 414 far 0 100 0 - 6.9-47.5 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 7.0-53.5 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 7.3-12.4 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 7.6-69.8 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 8.5-14.6 QG1 VAL 88 - QG GLU 54 far 0 99 0 - 8.8-17.4 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 8.9-13.0 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 8.9-13.3 HB3 LEU 96 - HG3 GLU 114 far 0 93 0 - 9.0-15.2 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 9.0-12.2 QG2 VAL 77 - HG3 GLU 414 far 0 83 0 - 9.3-47.2 Violated in 17 structures by 1.21 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 20 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 60 - QG GLU 54 far 2 94 3 - 2.5-11.4 HG2 GLU 81 - HG3 GLU 114 far 0 76 0 - 4.2-16.0 HG2 GLU 114 - HG3 GLU 414 far 0 100 0 - 5.0-92.6 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 5.1-15.1 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 5.4-9.7 HG2 GLU 85 - HG3 GLU 414 far 0 100 0 - 5.4-83.1 HG2 GLU 76 - HG3 GLU 114 far 0 99 0 - 5.7-22.7 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 6.0-12.0 QG GLN 105 - QG GLU 54 far 0 98 0 - 6.6-15.4 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 7.0-11.9 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 7.5-14.2 HB2 PRO 58 - HG3 GLU 414 far 0 100 0 - 7.8-90.9 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 7.8-13.1 HB2 PRO 98 - QG GLU 354 far 0 99 0 - 8.9-70.7 HG2 GLU 67 - HG3 GLU 114 far 0 83 0 - 9.0-20.4 HG2 GLN 101 - QG GLU 354 far 0 81 0 - 9.0-67.5 HG2 GLU 81 - HG3 GLU 414 far 0 76 0 - 9.2-86.6 HG2 GLU 76 - HG3 GLU 414 far 0 99 0 - 9.5-77.8 HG2 GLU 67 - QG GLU 54 far 0 81 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 14 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HG2 GLU 114 far 3 63 5 - 3.5-8.3 HG3 GLU 76 - HG2 GLU 114 far 2 95 3 - 3.7-23.0 HG3 GLU 114 - HG2 GLU 414 far 0 100 0 - 5.0-92.6 HB2 LEU 89 - HG2 GLU 414 far 0 100 0 - 5.4-85.7 HG3 GLU 85 - HG2 GLU 414 far 0 96 0 - 6.2-84.1 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 6.7-15.5 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 6.8-12.2 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 7.2-12.5 HG2 PRO 58 - HG2 GLU 114 far 0 97 0 - 7.7-12.0 QB GLN 107 - HG2 GLU 414 far 0 63 0 - 7.7-69.5 HG2 PRO 58 - HG2 GLU 414 far 0 97 0 - 8.3-90.8 HG3 GLU 76 - HG2 GLU 414 far 0 95 0 - 9.1-78.0 HG2 PRO 97 - HG2 GLU 114 far 0 95 0 - 9.2-16.9 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 2 out of 18 assignments used, quality = 0.70: QD2 LEU 118 + HG2 GLU 114 OK 58 98 63 95 1.5-7.6 3876/1.8=43, 3882/504=35, 3880/2.5=31, 1278/3869=23...(14) QD1 LEU 118 + HG2 GLU 114 OK 29 68 48 90 1.7-7.3 ~3876=27, ~3876=25, 3880/2.5=24, 3924/3867=23...(12) QG1 VAL 77 - HG2 GLU 114 far 10 100 10 - 3.5-21.0 QD1 LEU 93 - HG2 GLU 114 far 3 60 5 - 4.6-11.6 QG1 VAL 88 - HG2 GLU 114 far 2 100 3 - 5.3-9.8 QD2 LEU 118 - HG2 GLU 414 far 2 98 3 - 3.0-57.3 QD2 LEU 86 - HG2 GLU 414 far 2 90 3 - 4.2-49.0 QG2 VAL 77 - HG2 GLU 114 far 2 83 3 - 4.7-18.7 QD1 LEU 118 - HG2 GLU 414 far 2 68 3 - 5.1-58.0 QG1 VAL 88 - HG2 GLU 414 far 0 100 0 - 6.1-52.9 QD1 ILE 100 - HG2 GLU 114 far 0 68 0 - 6.4-12.7 QD1 LEU 93 - HG2 GLU 414 far 0 60 0 - 6.6-55.3 QD2 LEU 86 - HG2 GLU 114 far 0 90 0 - 7.1-14.5 QG2 ILE 100 - HG2 GLU 114 far 0 99 0 - 7.3-14.7 QG1 VAL 77 - HG2 GLU 414 far 0 100 0 - 7.3-48.2 HB3 LEU 96 - HG2 GLU 114 far 0 93 0 - 8.7-15.0 QG2 VAL 77 - HG2 GLU 414 far 0 83 0 - 9.7-46.7 Violated in 16 structures by 0.87 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 20 assignments used, quality = 0.95: QD2 LEU 118 + QB GLU 114 OK 86 98 88 100 1.7-6.1 3879/2.5=50, 3882/2.5=50, 3876/2.5=43, 1286/3859=31...(22) QD1 LEU 118 + QB GLU 114 OK 66 68 98 99 1.7-5.1 ~3882=45, 3924/3856=32, ~3879=31, 2.1/3932=27...(24) QG1 VAL 77 - QB GLU 114 far 15 100 15 - 3.4-18.7 QD2 LEU 118 - QB GLU 414 far 5 98 5 - 1.8-39.2 QD2 LEU 86 - QB GLU 414 far 5 90 5 - 5.4-31.4 QG2 VAL 77 - QB GLU 114 far 4 83 5 - 5.1-17.3 QD1 LEU 118 - QB GLU 414 far 3 68 5 - 3.9-39.8 QD1 LEU 93 - QB GLU 414 far 3 60 5 - 4.8-37.0 QG1 VAL 88 - QB GLU 414 far 2 100 3 - 5.1-34.9 QG1 VAL 88 - QB GLU 114 far 2 100 3 - 5.5-9.2 QD1 LEU 93 - QB GLU 114 far 2 60 3 - 5.7-10.5 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 6.0-10.0 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 6.2-14.0 QG2 ILE 100 - QB GLU 414 far 0 99 0 - 7.7-37.8 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 7.7-11.7 QG1 VAL 77 - QB GLU 414 far 0 100 0 - 7.9-30.4 QD1 ILE 100 - QB GLU 414 far 0 68 0 - 9.2-39.4 HB3 LEU 96 - QB GLU 114 far 0 93 0 - 9.3-12.7 QG2 VAL 77 - QB GLU 414 far 0 83 0 - 9.9-29.3 Violated in 1 structures by 0.01 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 7 assignments used, quality = 0.00: QG1 VAL 119 + HA GLU 114 far 0 98 0 - 5.9-8.0 QG1 VAL 119 + HA GLU 414 far 0 98 0 - 5.9-57.9 QG2 VAL 88 + HA TYR 52 far 0 65 0 - 6.2-15.5 QG1 VAL 119 + HA TYR 52 far 0 65 0 - 6.5-8.6 QG2 VAL 88 + HA GLU 414 far 0 98 0 - 6.9-49.4 QG2 VAL 88 + HA GLU 114 far 0 98 0 - 7.8-11.6 QG2 VAL 88 + HA TYR 352 far 0 65 0 - 8.0-54.2 Violated in 20 structures by 1.85 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 29 assignments used, quality = 0.47: QD2 LEU 118 + HA GLU 114 OK 47 63 80 94 3.1-7.3 1278/3.0=29, 3879/504=27, 3876/502=27, 1681/4.9=26...(13) QQG VAL 104 - HA GLU 114 far 7 92 8 - 5.0-8.2 QD2 LEU 86 - HA GLU 414 far 2 100 3 - 4.4-47.8 QG1 VAL 77 - HA GLU 114 far 2 90 3 - 5.5-20.5 QD2 LEU 118 - HA GLU 414 far 2 63 3 - 1.6-57.2 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 5.5-51.8 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 5.8-54.3 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 6.3-16.3 QQG VAL 104 - HA GLU 414 far 0 92 0 - 6.4-41.8 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 6.8-18.1 QG2 VAL 77 - HA GLU 114 far 0 100 0 - 7.1-19.0 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 7.3-9.8 QD1 LEU 122 - HA TYR 52 far 0 53 0 - 7.3-12.8 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 7.4-10.6 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 7.5-52.5 QQG VAL 104 - HA TYR 352 far 0 58 0 - 7.5-39.2 QQG VAL 104 - HA TYR 52 far 0 58 0 - 7.5-12.0 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 7.5-11.3 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 7.6-18.2 QD2 LEU 86 - HA TYR 52 far 0 68 0 - 7.8-15.9 QD1 LEU 122 - HA GLU 414 far 0 87 0 - 8.0-55.4 QG1 VAL 88 - HA TYR 352 far 0 50 0 - 8.1-56.7 QD2 LEU 86 - HA GLU 114 far 0 100 0 - 8.2-16.1 QG2 ILE 100 - HA GLU 414 far 0 95 0 - 8.8-55.5 QG1 VAL 77 - HA GLU 414 far 0 90 0 - 9.1-45.4 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.2-12.8 QD2 LEU 122 - HA TYR 52 far 0 52 0 - 9.3-14.4 QD1 ILE 100 - HA GLU 414 far 0 99 0 - 9.4-57.4 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 9.7-13.3 Violated in 11 structures by 0.58 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 8 assignments used, quality = 0.99: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 1.7-3.7 2.1/3960=71, 3959=58, 2.1/1759=46, 807/624=39...(19) QG1 VAL 119 + HA ALA 115 OK 77 92 93 91 1.8-5.5 3959=38, 3969/584=25, 8239/586=19, 6.2/3942=18...(14) QG2 VAL 88 - HA ALA 116 far 0 98 0 - 5.8-11.6 QG1 VAL 119 - HA ALA 415 far 0 92 0 - 6.2-57.5 QG2 VAL 88 - HA ALA 416 far 0 98 0 - 6.6-49.9 QG2 VAL 88 - HA ALA 115 far 0 92 0 - 6.8-11.6 QG2 VAL 88 - HA ALA 415 far 0 92 0 - 8.7-49.0 QG1 VAL 119 - HA ALA 416 far 0 98 0 - 9.3-56.9 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 35 assignments used, quality = 0.96: QD2 LEU 118 + HA ALA 115 OK 90 92 100 99 1.4-3.5 2.1/3942=55, 1681/2.1=40, 3937=35, 2.1/3888=29...(27) QD1 LEU 118 + HA ALA 115 OK 58 61 98 98 1.6-3.8 3942=56, 2.1/3888=29, 2.1/3937=29, ~1681=23...(24) QD2 LEU 118 - HA ALA 116 far 15 98 15 - 4.1-6.5 QD1 LEU 118 - HA ALA 116 far 7 68 10 - 4.7-6.9 QD2 LEU 118 - HA ALA 415 far 5 92 5 - 4.5-56.8 QD1 ILE 100 - HA ALA 115 far 5 61 8 - 3.4-11.1 QD1 LEU 93 - HA ALA 115 far 3 53 5 - 3.8-10.1 QD1 ILE 100 - HA ALA 416 far 2 68 3 - 4.6-55.6 QD1 ILE 100 - HA ALA 116 far 2 68 3 - 4.7-11.6 QD1 LEU 93 - HA ALA 116 far 2 60 3 - 4.4-11.8 QD1 LEU 93 - HA ALA 416 far 2 60 3 - 4.4-55.0 QD1 LEU 93 - HA ALA 415 far 1 53 3 - 4.5-54.0 QG2 ILE 100 - HA ALA 416 far 0 99 0 - 5.1-53.9 QD2 LEU 86 - HA ALA 115 far 0 82 0 - 5.2-14.7 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 5.2-11.8 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 5.2-10.5 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.7-11.9 QD2 LEU 86 - HA ALA 416 far 0 90 0 - 6.0-48.3 QG2 ILE 100 - HA ALA 415 far 0 94 0 - 6.0-55.3 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 6.2-11.2 QG1 VAL 77 - HA ALA 115 far 0 95 0 - 6.3-23.0 HB3 LEU 96 - HA ALA 416 far 0 93 0 - 6.3-89.1 QD2 LEU 86 - HA ALA 116 far 0 90 0 - 6.6-15.4 QD2 LEU 118 - HA ALA 416 far 0 98 0 - 6.6-55.1 QD2 LEU 86 - HA ALA 415 far 0 82 0 - 6.8-47.5 QD1 LEU 118 - HA ALA 415 far 0 61 0 - 6.9-57.4 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 7.1-10.8 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 7.1-52.3 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 7.4-12.9 QD1 ILE 100 - HA ALA 415 far 0 61 0 - 7.5-57.1 QG2 VAL 77 - HA ALA 115 far 0 75 0 - 8.5-20.7 QD1 LEU 118 - HA ALA 416 far 0 68 0 - 8.5-55.8 HB3 LEU 96 - HA ALA 415 far 0 86 0 - 8.9-87.7 QG1 VAL 88 - HA ALA 415 far 0 95 0 - 9.1-51.4 QG1 VAL 77 - HA ALA 116 far 0 100 0 - 9.6-22.1 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 = 0.98: QD1 LEU 62 + HA ALA 116 OK 92 92 100 100 1.8-3.9 1619/2.1=95, 978/3.0=68, ~8208=66, ~1618=66...(24) QD1 LEU 62 + HA ALA 115 OK 76 84 90 100 4.0-6.7 8310/3.0=64, 978/3.6=61, 1619/5.0=55, ~1678=54...(16) QD1 LEU 62 - HA ALA 415 far 0 84 0 - 6.7-54.9 QD1 LEU 62 - HA ALA 416 far 0 92 0 - 8.2-56.0 Violated in 0 structures by 0.00 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + HA ALA 116 OK 97 97 100 100 3.9-5.4 8208/2.1=90, ~1619=85, ~8301=83, 977/3.0=68...(22) QD2 LEU 62 + HA ALA 115 OK 63 89 70 100 5.2-7.3 1678/2.1=87, 8208/5.0=62, 977/3.6=62, ~8310=58...(16) QD2 LEU 62 - HA ALA 415 far 0 89 0 - 8.4-52.6 QD2 LEU 62 - HA ALA 416 far 0 97 0 - 9.4-53.7 QD1 LEU 73 - HA ALA 115 far 0 82 0 - 9.6-15.8 QD1 LEU 73 - HA ALA 416 far 0 90 0 - 9.7-47.2 Violated in 0 structures by 0.00 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 2 out of 25 assignments used, quality = 0.96: HG3 PRO 109 + HA ALA 115 OK 88 98 90 100 1.8-6.5 1682/2.1=59, 3698/3.0=44, ~3686=42, ~1686=38...(22) HB2 LEU 62 + HA ALA 116 OK 68 94 73 99 3.7-6.9 ~8139=53, ~1619=39, ~8301=38, ~8208=37...(17) HB2 ARG 108 - HA ALA 115 far 2 99 3 - 4.9-10.9 HB2 LEU 86 - HA ALA 115 far 2 99 3 - 5.4-18.6 QD LYS 80 - HA ALA 115 far 0 90 0 - 5.7-19.4 HG LEU 89 - HA ALA 415 far 0 68 0 - 5.8-83.1 HG LEU 89 - HA ALA 115 far 0 68 0 - 6.1-11.2 HG LEU 89 - HA ALA 416 far 0 61 0 - 6.4-84.2 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.4-11.2 HB2 LEU 86 - HA ALA 416 far 0 93 0 - 6.7-78.7 HB2 LEU 86 - HA ALA 415 far 0 99 0 - 7.0-77.7 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 7.1-9.7 HG LEU 89 - HA ALA 116 far 0 61 0 - 7.1-13.9 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 7.2-15.4 HB2 LEU 86 - HA ALA 116 far 0 93 0 - 7.2-19.7 HB2 ARG 108 - HA ALA 415 far 0 99 0 - 7.5-92.2 HG3 PRO 109 - HA ALA 415 far 0 98 0 - 7.8-90.3 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.9-11.2 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 8.4-12.5 QB LEU 84 - HA ALA 115 far 0 100 0 - 8.5-13.9 QB LEU 84 - HA ALA 116 far 0 95 0 - 8.6-15.0 QD LYS 80 - HA ALA 116 far 0 82 0 - 8.7-21.1 HB2 ARG 108 - HA ALA 116 far 0 94 0 - 8.9-14.6 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 9.3-15.0 HG2 ARG 70 - HA ALA 115 far 0 95 0 - 9.6-21.5 Violated in 4 structures by 0.11 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 2 out of 29 assignments used, quality = 0.97: HG LEU 118 + HA ALA 115 OK 92 92 100 100 1.5-2.3 2.1/3942=79, 2.1/3937=50, 1683/2.1=31, ~1681=30...(21) HG LEU 118 + HA ALA 116 OK 60 84 80 90 3.9-6.1 1293/3.6=43, 974/3.0=28, 3912/586=21, 171/117=19...(13) HB3 GLU 113 - HA ALA 416 far 2 95 3 - 4.8-89.2 HB3 PRO 112 - HA ALA 116 far 2 89 3 - 4.7-11.1 QB ALA 61 - HA ALA 116 far 2 61 3 - 5.1-7.4 HG LEU 122 - HA ALA 115 far 0 92 0 - 5.5-10.3 HB3 GLU 113 - HA ALA 415 far 0 100 0 - 5.6-88.1 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 6.2-13.6 HB3 PRO 112 - HA ALA 416 far 0 89 0 - 6.2-83.9 HG LEU 118 - HA ALA 415 far 0 92 0 - 6.3-88.9 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 6.4-8.9 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 6.5-8.8 HB2 LEU 93 - HA ALA 416 far 0 89 0 - 6.5-84.2 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 6.9-9.5 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 7.0-13.4 QB ALA 61 - HA ALA 115 far 0 68 0 - 7.0-11.2 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.2-10.0 HB2 LEU 93 - HA ALA 415 far 0 97 0 - 7.6-83.0 HB3 GLU 81 - HA ALA 115 far 0 83 0 - 7.6-20.2 HG LEU 118 - HA ALA 416 far 0 84 0 - 7.8-87.0 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 8.0-13.3 HB3 PRO 112 - HA ALA 415 far 0 97 0 - 8.2-82.7 HB3 ARG 103 - HA ALA 415 far 0 100 0 - 8.3-85.4 HB3 ARG 103 - HA ALA 416 far 0 95 0 - 8.7-86.1 HB3 GLU 81 - HA ALA 116 far 0 75 0 - 8.9-23.0 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.2-12.5 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 9.2-13.6 HB3 GLU 125 - HA ALA 116 far 0 82 0 - 9.8-17.5 HB2 ARG 74 - HA ALA 115 far 0 100 0 - 10.0-24.4 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 28 assignments used, quality = 0.99: HB3 PRO 58 + HA ALA 116 OK 82 82 100 99 1.6-3.6 2138/2.1=55, 1.8/2136=46, ~2132=34, 170/117=31...(23) HG2 PRO 109 + HA ALA 115 OK 77 92 85 98 2.4-7.7 1.8/3887=32, ~1682=31, ~3686=30, ~1686=27...(20) QB GLU 114 + HA ALA 115 OK 71 76 100 94 3.5-4.7 1282/3.0=40, 5.6=24, 976/3.6=22, ~1281=21...(17) QB GLN 59 + HA ALA 116 OK 22 77 30 97 4.2-7.0 8137/2.1=46, ~1622=31, ~2197=29, ~2205=28...(17) HB3 PRO 58 - HA ALA 115 far 7 90 8 - 4.3-8.3 QB GLU 114 - HA ALA 415 far 4 76 5 - 3.4-69.2 HB2 PRO 112 - HA ALA 116 far 2 93 3 - 4.7-11.0 QB GLU 114 - HA ALA 416 far 2 68 3 - 4.9-68.0 HB2 PRO 112 - HA ALA 416 far 0 93 0 - 5.5-84.6 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.1-7.2 QB GLN 105 - HA ALA 415 far 0 100 0 - 6.3-67.7 QB GLN 105 - HA ALA 115 far 0 100 0 - 6.8-10.8 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.0-9.3 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 7.0-12.1 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 7.0-15.1 QB PRO 75 - HA ALA 115 far 0 100 0 - 7.0-19.9 QB GLN 59 - HA ALA 115 far 0 85 0 - 7.2-9.8 HG3 PRO 97 - HA ALA 115 far 0 98 0 - 7.4-13.5 QB GLN 105 - HA ALA 116 far 0 95 0 - 7.5-13.1 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 7.9-87.1 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 8.0-87.5 QB GLN 59 - HA ALA 416 far 0 77 0 - 8.1-69.6 QB GLN 59 - HA ALA 415 far 0 85 0 - 8.1-69.2 HB2 PRO 112 - HA ALA 415 far 0 99 0 - 8.3-83.4 HG2 PRO 109 - HA ALA 415 far 0 92 0 - 8.5-89.0 QB GLN 105 - HA ALA 416 far 0 95 0 - 8.7-68.9 QB PRO 75 - HA ALA 116 far 0 95 0 - 9.6-20.6 QG PRO 126 - HA ALA 116 far 0 68 0 - 9.6-19.2 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 3 out of 23 assignments used, quality = 0.99: HG2 PRO 58 + HA ALA 116 OK 94 100 95 99 1.9-3.8 2.3/2136=50, 1621/2.1=38, ~2138=36, ~2132=32...(22) HB VAL 119 + HA ALA 116 OK 81 98 83 100 2.6-5.9 3960=96, 2.1/1759=43, 2.1/3959=40, 3968/624=37...(15) HG3 GLU 114 + HA ALA 115 OK 33 92 38 96 3.4-6.5 3865/3.0=45, ~1281=31, ~3870=30, 502/5.4=27...(15) HB VAL 119 - HA ALA 115 far 11 92 13 - 4.0-8.3 HG2 PRO 58 - HA ALA 115 far 5 95 5 - 3.9-8.0 HG3 GLU 114 - HA ALA 415 far 2 92 3 - 5.1-90.9 HB2 LEU 89 - HA ALA 416 far 0 100 0 - 5.2-85.0 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 6.0-11.9 HG3 GLU 114 - HA ALA 416 far 0 98 0 - 6.1-91.1 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 6.5-89.6 HB2 LEU 89 - HA ALA 415 far 0 94 0 - 6.5-83.9 HG2 PRO 97 - HA ALA 115 far 0 68 0 - 6.9-13.6 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 7.0-9.4 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 7.2-13.9 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 7.2-16.2 HB VAL 119 - HA ALA 415 far 0 92 0 - 7.4-89.3 HG3 GLU 76 - HA ALA 115 far 0 68 0 - 7.5-26.0 QG GLU 54 - HA ALA 116 far 0 100 0 - 7.9-10.8 HG2 PRO 97 - HA ALA 416 far 0 76 0 - 8.2-87.0 HG3 GLU 85 - HA ALA 115 far 0 95 0 - 8.3-17.4 HG2 PRO 58 - HA ALA 416 far 0 100 0 - 9.4-88.8 HG3 GLU 85 - HA ALA 415 far 0 95 0 - 9.9-82.2 HG3 GLU 85 - HA ALA 116 far 0 100 0 - 9.9-19.8 Violated in 1 structures by 0.01 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 4 out of 16 assignments used, quality = 0.99: HZ PHE 92 + HA ALA 116 OK 91 96 95 100 1.7-11.6 176/2.1=66, 117=64, 168/2136=40, ~162=40...(22) HE22 GLN 59 + HA ALA 116 OK 79 97 83 98 1.8-6.4 856/2.1=67, ~850=47, ~1658=42, 855/4.9=28...(19) HZ PHE 92 + HA ALA 115 OK 45 88 53 96 3.9-7.7 ~1688=41, 178/2.1=34, 176/5.0=31, 117=29...(15) QD PHE 92 + HA ALA 116 OK 41 93 45 98 3.2-8.8 ~162=40, ~1657=37, 3.8/117=34, 2.2/3893=33...(18) HE22 GLN 107 - HA ALA 115 far 12 95 13 - 4.0-9.6 QD PHE 92 - HA ALA 115 far 9 86 10 - 4.1-8.8 HZ PHE 92 - HA ALA 416 far 5 96 5 - 2.6-88.2 QD PHE 92 - HA ALA 416 far 5 93 5 - 2.8-65.2 HE22 GLN 107 - HA ALA 415 far 0 95 0 - 5.4-86.7 QD PHE 92 - HA ALA 415 far 0 86 0 - 5.7-64.1 HZ PHE 92 - HA ALA 415 far 0 88 0 - 5.9-86.9 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 6.1-10.3 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 6.1-13.2 HE22 GLN 59 - HA ALA 415 far 0 91 0 - 6.6-90.0 HE22 GLN 59 - HA ALA 416 far 0 97 0 - 7.6-89.0 HE22 GLN 107 - HA ALA 416 far 0 100 0 - 9.0-86.2 Violated in 1 structures by 0.12 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.92: QE PHE 92 + HA ALA 116 OK 79 83 95 100 1.8-9.4 1657/2.1=71, 2.2/117=58, ~176=50, 156/2136=38...(22) QE PHE 92 + HA ALA 115 OK 61 75 83 98 3.1-7.3 1688/2.1=55, ~1687=49, 1657/5.0=38, ~145=31...(14) QE PHE 92 - HA ALA 416 far 4 83 5 - 1.6-66.9 QE PHE 92 - HA ALA 415 far 4 75 5 - 4.3-65.7 QD PHE 50 - HA ALA 116 far 0 100 0 - 9.0-12.4 Violated in 1 structures by 0.23 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 3 out of 15 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.5-2.8 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 2.7-3.5 3.6=100 H GLN 59 + HA ALA 116 OK 76 89 90 95 2.9-5.8 840/2.1=46, 3.9/2136=34, ~8137=27, ~2197=27...(19) H ALA 116 - HA ALA 415 far 0 95 0 - 5.3-88.6 H GLN 101 - HA ALA 115 far 0 91 0 - 6.9-13.6 H GLN 59 - HA ALA 115 far 0 81 0 - 7.0-9.3 H ALA 116 - HA ALA 416 far 0 100 0 - 7.6-89.8 H LEU 89 - HA ALA 115 far 0 95 0 - 7.7-12.0 H LEU 89 - HA ALA 116 far 0 100 0 - 7.8-12.9 H LEU 89 - HA ALA 416 far 0 100 0 - 7.8-82.2 H GLN 101 - HA ALA 416 far 0 97 0 - 8.3-88.6 H GLN 59 - HA ALA 415 far 0 81 0 - 8.4-89.5 H GLN 101 - HA ALA 116 far 0 97 0 - 8.9-13.8 H LEU 89 - HA ALA 415 far 0 95 0 - 9.1-81.1 H GLN 59 - HA ALA 416 far 0 89 0 - 9.9-90.1 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 3 out of 11 assignments used, quality = 1.00: H LEU 118 + HA ALA 115 OK 95 97 100 98 2.6-3.7 586=52, 3921/3942=42, 1689/2.1=33, 531/584=32...(15) H GLU 114 + HA ALA 115 OK 92 99 95 98 4.6-5.5 534/3.0=76, 1689/2.1=36, 1277/5.6=33, 6.3=25...(16) H LEU 118 + HA ALA 116 OK 88 89 100 98 3.5-5.0 574/3.6=65, 586=44, 1304/4.9=40, 531/584=32...(13) H GLU 114 - HA ALA 415 far 2 99 3 - 4.6-88.2 H LEU 118 - HA ALA 415 far 2 97 3 - 4.8-88.1 H GLU 114 - HA ALA 416 far 2 93 3 - 5.0-89.4 H GLU 114 - HA ALA 116 far 0 93 0 - 5.8-7.2 H ARG 123 - HA ALA 116 far 0 79 0 - 8.3-11.2 H ARG 123 - HA ALA 115 far 0 87 0 - 8.4-11.3 H LEU 118 - HA ALA 416 far 0 89 0 - 9.2-86.2 H GLN 82 - HA ALA 115 far 0 65 0 - 9.5-18.3 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 12 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.4-2.9 3.0=100 H ALA 115 - HA ALA 116 far 14 92 15 - 4.6-5.5 H ALA 115 - HA ALA 416 far 2 92 3 - 4.2-90.0 H ALA 115 - HA ALA 415 far 0 98 0 - 5.3-88.8 H VAL 104 - HA ALA 115 far 0 97 0 - 5.7-11.7 H GLY 121 - HA ALA 116 far 0 91 0 - 5.9-7.8 H GLY 121 - HA ALA 115 far 0 97 0 - 6.0-7.9 H VAL 104 - HA ALA 416 far 0 91 0 - 6.5-88.5 H VAL 104 - HA ALA 415 far 0 97 0 - 6.8-88.3 H VAL 104 - HA ALA 116 far 0 91 0 - 8.3-11.0 H GLY 128 - HA ALA 115 far 0 90 0 - 9.3-22.8 H GLY 121 - HA ALA 415 far 0 97 0 - 9.4-85.4 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 6 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.6-4.0 1624=91, 1294/3.0=78, ~1693=39, ~533=33...(13) QG2 THR 56 + HA GLU 53 OK 58 70 88 95 3.9-6.0 ~2101=33, ~2120=32, 1766/96=27, 1767/3.0=22...(16) QG2 THR 56 - HA ALA 117 far 0 73 0 - 6.9-11.3 QB ALA 116 - HA ALA 417 far 0 96 0 - 7.2-54.9 HG3 GLN 91 - HA GLU 53 far 0 79 0 - 8.3-22.2 QB ALA 116 - HA GLU 53 far 0 93 0 - 8.9-11.4 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 14 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-3.0 3.0=100 HB VAL 104 - HA ALA 117 far 0 97 0 - 5.0-11.5 HB VAL 104 - HA ALA 417 far 0 97 0 - 5.9-87.5 HG LEU 93 - HA ALA 117 far 0 83 0 - 6.5-16.3 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.0-11.3 HB3 GLU 60 - HA ALA 117 far 0 63 0 - 7.1-13.1 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 7.5-10.2 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.6-9.5 QB ARG 123 - HA GLU 53 far 0 98 0 - 8.9-14.8 HB2 ARG 103 - HA ALA 417 far 0 85 0 - 9.0-89.9 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 9.0-13.2 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 9.9-20.5 HB3 GLN 101 - HA ALA 117 far 0 68 0 - 9.9-15.3 QB GLU 76 - HA ALA 117 far 0 93 0 - 10.0-25.4 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.23: HB3 ASP 120 + HA ALA 117 OK 23 60 40 96 3.9-5.6 1.8/1492=73, 1485=52, 4.0/625=39, ~1490=37...(6) HG2 GLN 64 - HA GLU 53 far 0 75 0 - 6.5-11.3 HB3 ASP 120 - HA GLU 53 far 0 57 0 - 9.1-13.5 HG2 GLN 64 - HA ALA 117 far 0 78 0 - 9.4-15.2 Violated in 20 structures by 1.56 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: HB2 ASP 120 + HA ALA 117 OK 99 100 100 99 3.2-4.1 1492=91, 1.8/3899=69, 1490/2.1=48, 1496/625=41...(6) QB TYR 52 + HA GLU 53 OK 50 79 68 93 4.5-5.3 5.3=30, ~2073=26, ~799=26, ~150=25...(15) QB TYR 52 - HA ALA 117 far 0 83 0 - 7.4-12.4 Violated in 11 structures by 0.12 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 1 out of 8 assignments used, quality = 0.52: HG2 GLN 64 + QB ALA 63 OK 52 54 100 98 2.4-4.5 907/3.6=56, 895/2.9=42, 3.7/2062=36, 3.5/917=30...(11) HB3 ASP 120 - QB ALA 117 far 8 78 10 - 3.8-6.7 HG2 GLN 64 - QB ALA 117 far 0 92 0 - 8.1-14.2 HB3 ASP 120 - QB ALA 417 far 0 78 0 - 8.3-58.8 HB3 ASP 120 - QB ALA 63 far 0 43 0 - 8.5-14.2 HA ARG 44 - QB ALA 417 far 0 99 0 - 9.3-41.6 QB PRO 40 - QB ALA 63 far 0 63 0 - 9.5-14.7 QB PRO 40 - QB ALA 417 far 0 100 0 - 9.9-24.0 Violated in 1 structures by 0.02 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 61 - HA ALA 117 far 0 71 0 - 6.1-11.3 H ALA 61 - HA GLU 53 far 0 67 0 - 6.3-8.5 H ALA 117 - HA ALA 417 far 0 100 0 - 9.0-89.0 H GLU 90 - HA ALA 417 far 0 89 0 - 9.0-77.7 H GLY 94 - HA GLU 53 far 0 94 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 5 assignments used, quality = 0.00: HE21 GLN 71 + QB ALA 63 far 0 61 0 - 6.3-15.5 H GLU 85 + QB ALA 63 far 0 64 0 - 8.2-15.5 H GLU 85 + QB ALA 417 far 0 100 0 - 8.5-48.1 H GLN 82 + QB ALA 117 far 0 78 0 - 8.7-17.8 H GLU 85 + QB ALA 363 far 0 64 0 - 8.8-56.0 Violated in 20 structures by 5.15 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.32 A): 2 out of 3 assignments used, quality = 0.98: H ALA 55 + HA GLU 53 OK 88 100 100 88 3.1-3.6 810/3.0=32, 4.6/718=29, 156=22, 808/5.3=22...(11) H ASP 120 + HA ALA 117 OK 87 96 100 90 3.4-4.2 625=54, 1496/1492=42, 1494/1485=39, 624/5.4=20...(7) H ASP 120 - HA ALA 417 far 0 96 0 - 9.4-89.6 Violated in 3 structures by 0.00 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 4.74 A): 3 out of 6 assignments used, quality = 0.92: H GLY 121 + HB2 LEU 118 OK 86 87 100 99 4.8-5.4 1857/3.0=78, 3909/1.8=55, 1320/5.8=32, 3913/3.0=32...(13) H ALA 115 + HB2 LEU 118 OK 25 100 25 99 4.3-7.0 3917/3.1=42, ~3942=41, 3922/3.1=37, 3913/3.0=36...(17) H VAL 104 + HB2 LEU 118 OK 25 87 30 95 4.6-12.0 ~3586=47, ~3941=40, ~3938=38, ~3593=27...(10) H ALA 115 - HB2 LEU 418 far 2 100 3 - 5.4-84.4 H VAL 104 - HB2 LEU 418 far 2 87 3 - 4.7-86.6 H GLY 128 - HB2 LEU 118 far 0 99 0 - 8.0-20.6 Violated in 13 structures by 0.15 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 7 assignments used, quality = 0.00: H GLU 85 +?HB3 LEU 73 far 9 52 18 - 3.7-8.8 Violated in 20 structures by 2.17 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 4.73 A): 2 out of 10 assignments used, quality = 0.91: H GLY 121 + HB3 LEU 118 OK 86 87 100 99 4.7-5.2 1857/3.0=78, 3907/1.8=50, 1320/5.8=32, 3913/3.0=32...(14) H VAL 104 + HB3 LEU 118 OK 38 87 45 96 4.9-12.4 3.0/3586=65, ~3941=40, ~3938=38, 3.2/3593=36...(10) H ALA 115 - HB3 LEU 118 poor 20 100 20 - 5.1-7.2 H VAL 104 - HB3 LEU 418 far 4 87 5 - 3.8-87.3 H GLY 128 - HB3 LEU 118 far 0 99 0 - 6.2-19.1 H ALA 115 - HB3 LEU 418 far 0 100 0 - 6.9-85.0 H GLY 121 - HB3 LEU 418 far 0 87 0 - 9.6-89.1 Violated in 9 structures by 0.09 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 8 assignments used, quality = 0.00: HA3 GLY 110 + HG LEU 118 far 13 89 15 - 3.1-9.3 HB2 SER 111 + HG LEU 118 far 5 96 5 - 5.1-10.9 HA ARG 108 + HG LEU 118 far 2 87 3 - 3.9-11.2 HA ARG 108 + HG LEU 418 far 0 87 0 - 5.8-89.2 HA LEU 122 + HG LEU 118 far 0 95 0 - 6.6-9.6 HA ARG 123 + HG LEU 118 far 0 60 0 - 9.0-11.9 HB2 SER 111 + HG LEU 418 far 0 96 0 - 9.2-85.4 HA3 GLY 110 + HG LEU 418 far 0 89 0 - 9.7-84.7 Violated in 18 structures by 1.57 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 + HG LEU 118 far 2 96 3 - 5.4-7.4 Violated in 20 structures by 2.60 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.6-3.3 3921/2.1=67, 3.0/888=51, 3916/2.1=51, 574/1293=49...(19) H GLU 114 - HG LEU 118 far 5 97 5 - 4.9-6.9 H LEU 118 - HG LEU 418 far 2 99 3 - 5.0-89.6 H GLU 114 - HG LEU 418 far 0 97 0 - 6.3-86.5 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 2 out of 8 assignments used, quality = 0.99: H ALA 115 + HG LEU 118 OK 96 99 98 100 3.2-4.5 565/974=52, ~3942=50, 3922/2.1=48, 3917/2.1=47...(17) H GLY 121 + HG LEU 118 OK 84 97 88 99 5.0-6.2 619/888=59, 621/3943=45, 1318=44, 3909/3.0=40...(13) H ALA 115 - HG LEU 418 far 2 99 3 - 5.8-87.1 H VAL 104 - HG LEU 418 far 2 97 3 - 5.7-89.3 H VAL 104 - HG LEU 118 far 2 97 3 - 5.9-11.2 H GLY 121 - HG LEU 418 far 0 97 0 - 7.8-86.9 H GLY 128 - HG LEU 118 far 0 92 0 - 8.5-21.1 H GLY 128 - HG LEU 418 far 0 92 0 - 9.8-71.5 Violated in 0 structures by 0.00 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 2 out of 8 assignments used, quality = 0.87: HE22 GLN 107 + QD2 LEU 118 OK 77 100 78 100 2.0-7.0 2.3/3934=89, 3.8/3933=71, ~3936=59, 488/3938=53...(14) HZ PHE 92 + QD2 LEU 118 OK 41 99 43 97 4.3-7.7 171/2.1=50, 174/6.2=37, 181/6.2=36, 627/5.0=26...(14) QD PHE 92 - QD2 LEU 118 far 13 87 15 - 5.2-8.7 HE22 GLN 59 - QD2 LEU 118 far 7 93 8 - 5.0-9.9 HE22 GLN 107 - QD2 LEU 418 far 5 100 5 - 4.5-57.6 HZ PHE 92 - QD2 LEU 418 far 2 99 3 - 5.0-54.5 QD PHE 92 - QD2 LEU 418 far 0 87 0 - 6.3-35.2 HE22 GLN 59 - QD2 LEU 418 far 0 93 0 - 8.8-57.4 Violated in 12 structures by 0.42 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 3 out of 6 assignments used, quality = 0.92: HE21 GLN 107 + QD2 LEU 118 OK 72 100 73 100 2.5-7.2 2.3/3934=85, 3.8/3933=66, ~3936=55, 1239/3.1=53...(17) H SER 111 + QD2 LEU 118 OK 49 65 80 94 4.0-6.7 1259/3879=24, 1261/3685=24, 566/3917=22, 1265=20...(17) H GLN 107 + QD2 LEU 118 OK 42 85 50 99 3.7-7.3 3.3/3933=74, 1232/3934=57, 528/3938=47, ~3935=45...(13) HE21 GLN 107 - QD2 LEU 418 far 2 100 3 - 5.9-56.5 H GLN 107 - QD2 LEU 418 far 2 85 3 - 3.0-58.6 H SER 111 - QD2 LEU 418 far 2 65 3 - 5.3-54.3 Violated in 5 structures by 0.07 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 2 out of 5 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.6-4.0 3.0/887=69, 3921/2.1=64, 3912/2.1=64, 1305=51...(21) H GLU 114 + QD2 LEU 118 OK 37 97 43 91 4.3-7.6 3.0/3882=29, 3869/3879=28, 534/3917=26, 1278=23...(13) H LEU 118 - QD2 LEU 418 far 2 99 3 - 4.3-58.7 H GLU 114 - QD2 LEU 418 far 2 97 3 - 3.9-54.8 H GLN 82 - QD2 LEU 118 far 0 98 0 - 7.5-16.4 Violated in 3 structures by 0.05 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 2 out of 8 assignments used, quality = 0.97: H ALA 115 + QD2 LEU 118 OK 91 99 93 100 2.8-5.6 1286=52, 3.0/3937=50, ~3942=41, 3922/2.1=41...(28) H GLY 121 + QD2 LEU 118 OK 69 97 73 98 3.9-5.9 619/887=65, 3909/3.1=32, 3907/3.1=29, 1318/2.1=29...(15) H VAL 104 - QD2 LEU 118 poor 19 97 20 - 3.4-8.6 H ALA 115 - QD2 LEU 418 far 5 99 5 - 3.6-55.3 H VAL 104 - QD2 LEU 418 far 2 97 3 - 5.4-57.0 H GLY 128 - QD2 LEU 118 far 0 92 0 - 5.8-17.9 H GLY 121 - QD2 LEU 418 far 0 97 0 - 7.5-56.4 H GLY 128 - QD2 LEU 418 far 0 92 0 - 7.7-42.8 Violated in 1 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 3 out of 8 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 97 100 98 100 1.7-6.1 2.3/3936=96, 3.8/3935=83, ~3934=70, 488/3941=68...(15) HZ PHE 92 + QD1 LEU 118 OK 81 99 83 99 3.7-9.2 171/2.1=55, 174/6.2=46, 181/6.2=45, 627/5.0=32...(15) QD PHE 92 + QD1 LEU 118 OK 53 87 78 78 3.6-10.5 151/6.2=38, 3976/6.2=17, 153/8177=16, ~158=13...(11) HE22 GLN 107 - QD1 LEU 418 far 5 100 5 - 2.6-56.7 HZ PHE 92 - QD1 LEU 418 far 2 99 3 - 4.9-54.5 QD PHE 92 - QD1 LEU 418 far 2 87 3 - 5.3-35.5 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 7.0-10.1 HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 9.3-56.9 Violated in 1 structures by 0.02 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 3 out of 6 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 95 100 95 100 1.8-5.7 2.3/3936=89, 3.8/3935=72, 489/3941=60, ~3934=59...(16) H GLN 107 + QD1 LEU 118 OK 80 85 95 99 3.0-6.3 3.3/3935=81, 1232/3936=60, ~3933=47, 528/3941=38...(10) H SER 111 + QD1 LEU 118 OK 55 65 93 92 3.5-6.8 553/3924=36, 3915/2.1=24, 566/3922=22, 1265=22...(16) H GLN 107 - QD1 LEU 418 far 4 85 5 - 2.6-59.4 HE21 GLN 107 - QD1 LEU 418 far 2 100 3 - 4.0-55.6 H SER 111 - QD1 LEU 418 far 0 65 0 - 6.7-55.0 Violated in 1 structures by 0.02 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 5 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 2.0-4.0 3912/2.1=69, 3.0/886=58, 3916/2.1=52, 1303/3.1=47...(19) H GLU 114 - QD1 LEU 118 far 10 97 10 - 3.7-7.2 H LEU 118 - QD1 LEU 418 far 0 99 0 - 6.1-57.9 H GLU 114 - QD1 LEU 418 far 0 97 0 - 6.2-55.4 H GLN 82 - QD1 LEU 118 far 0 98 0 - 8.8-16.0 Violated in 3 structures by 0.03 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.07 A): 2 out of 9 assignments used, quality = 0.95: H ALA 115 + QD1 LEU 118 OK 88 90 98 100 2.6-5.4 3.0/3942=74, 3917/2.1=40, 573/3924=38, 1286=33...(29) H VAL 104 + QD1 LEU 118 OK 59 100 65 91 3.3-10.1 3.0/3941=67, ~3938=37, ~3586=24, 3909/3.1=12...(9) H GLY 121 - QD1 LEU 118 far 17 100 18 - 3.5-6.3 H VAL 104 - QD1 LEU 418 far 2 100 3 - 3.1-57.8 H GLY 128 - QD1 LEU 118 far 2 76 3 - 5.5-18.4 H ALA 115 - QD1 LEU 418 far 0 90 0 - 6.2-56.0 H GLY 121 - QD1 LEU 418 far 0 100 0 - 7.6-55.6 H GLY 128 - QD1 LEU 418 far 0 76 0 - 8.2-42.3 H LEU 73 - QD1 LEU 118 far 0 60 0 - 8.9-19.2 Violated in 3 structures by 0.02 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 3 assignments used, quality = 0.00: H LEU 93 + QD1 LEU 118 far 2 100 3 - 5.4-11.9 H LEU 93 + QD1 LEU 418 far 0 100 0 - 6.9-50.9 H LEU 62 + QD1 LEU 118 far 0 97 0 - 9.2-10.7 Violated in 20 structures by 3.72 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 6 assignments used, quality = 0.81: HA PRO 109 + QD1 LEU 118 OK 81 100 83 98 2.0-7.7 3.6/3940=60, ~3689=33, ~3685=29, 2.3/3689=25...(17) HA PRO 109 - QD1 LEU 418 far 2 100 3 - 4.9-57.3 HA PRO 126 - QD1 LEU 118 far 0 83 0 - 7.5-16.7 HB2 SER 79 - QD1 LEU 118 far 0 96 0 - 8.0-17.4 HA SER 79 - QD1 LEU 118 far 0 96 0 - 8.4-18.2 HA PRO 126 - QD1 LEU 418 far 0 83 0 - 8.9-45.4 Violated in 16 structures by 1.05 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 9 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 QD2 LEU 118 - HG LEU 418 far 2 85 3 - 3.9-58.0 QD1 LEU 93 - HG LEU 418 far 0 100 0 - 4.1-52.6 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 5.1-11.4 QD1 LEU 118 - HG LEU 418 far 0 100 0 - 6.5-58.5 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 7.6-13.1 HB3 LEU 96 - HG LEU 418 far 0 93 0 - 8.0-86.9 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 8.3-12.2 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 14 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 QD2 LEU 118 - HG LEU 418 far 2 100 3 - 3.9-58.0 QD1 LEU 93 - HG LEU 418 far 0 85 0 - 4.1-52.6 QG2 ILE 100 - HG LEU 418 far 0 90 0 - 4.3-56.6 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 5.1-11.4 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 5.9-11.0 QD1 LEU 118 - HG LEU 418 far 0 90 0 - 6.5-58.5 QD2 LEU 86 - HG LEU 118 far 0 68 0 - 6.8-16.1 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 7.6-13.1 QG1 VAL 77 - HG LEU 118 far 0 95 0 - 7.8-24.2 QD2 LEU 86 - HG LEU 418 far 0 68 0 - 7.9-46.0 HB3 LEU 96 - HG LEU 418 far 0 100 0 - 8.0-86.9 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 8.3-12.2 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 5 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 118 - HG LEU 418 far 0 100 0 - 7.2-88.3 QB ALA 102 - HG LEU 418 far 0 81 0 - 9.1-56.9 QB ALA 102 - HG LEU 118 far 0 81 0 - 9.1-12.1 HG3 ARG 78 - HG LEU 118 far 0 96 0 - 9.9-26.4 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 6 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-2.7 3.1=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 6.2-11.4 QB ALA 102 - QD1 LEU 418 far 0 81 0 - 6.4-31.8 HG3 ARG 78 - QD1 LEU 118 far 0 96 0 - 7.2-21.6 HB3 LEU 118 - QD1 LEU 418 far 0 100 0 - 7.3-56.8 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 16 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 122 - QD2 LEU 118 far 15 100 15 - 3.0-7.8 HB VAL 104 - QD2 LEU 118 poor 15 65 23 - 1.9-7.4 HG LEU 118 - QD2 LEU 418 far 2 100 3 - 3.9-58.0 HB3 ARG 103 - QD2 LEU 118 far 2 78 3 - 4.1-10.2 HB VAL 104 - QD2 LEU 418 far 2 65 3 - 4.1-56.0 HB3 GLU 113 - QD2 LEU 418 far 0 83 0 - 4.6-54.7 HB3 ARG 103 - QD2 LEU 418 far 0 78 0 - 5.9-56.5 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 6.1-9.9 HB3 GLU 81 - QD2 LEU 118 far 0 100 0 - 6.2-18.9 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 7.1-12.6 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 7.9-13.0 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 8.0-12.8 HB2 LEU 93 - QD2 LEU 418 far 0 99 0 - 8.2-50.4 HB2 ARG 74 - QD2 LEU 118 far 0 89 0 - 9.0-21.9 HB3 GLN 101 - QD2 LEU 418 far 0 96 0 - 9.7-54.6 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 17 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 21 65 65 50 1.9-9.0 3.0/3941=27, ~3938=12, ~3586=7, 4.0/3922=7...(7) HG LEU 122 - QD1 LEU 118 far 2 100 3 - 3.8-7.4 HB3 ARG 103 - QD1 LEU 118 far 2 78 3 - 2.9-11.0 HB VAL 104 - QD1 LEU 418 far 2 65 3 - 1.8-56.8 HB3 ARG 103 - QD1 LEU 418 far 0 78 0 - 4.2-55.6 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 5.4-12.3 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 5.6-9.9 HB3 GLU 113 - QD1 LEU 418 far 0 83 0 - 5.7-55.3 HB2 LEU 93 - QD1 LEU 418 far 0 99 0 - 6.3-51.1 HG LEU 118 - QD1 LEU 418 far 0 100 0 - 6.5-58.5 HB3 GLU 81 - QD1 LEU 118 far 0 100 0 - 6.6-18.7 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 6.9-14.6 HB2 ARG 74 - QD1 LEU 118 far 0 89 0 - 7.3-22.0 HB3 GLN 101 - QD1 LEU 418 far 0 96 0 - 7.5-55.1 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 8.2-13.4 HB3 GLU 125 - QD1 LEU 418 far 0 100 0 - 9.5-49.2 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 3 out of 20 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 98 100 100 98 2.0-3.1 3.1=88, 3.0/886=39, 4.0/3921=28, ~887=21...(12) HG2 PRO 109 + QD1 LEU 118 OK 77 92 88 96 1.4-6.0 2.3/3940=44, 3.8/3924=25, 1.8/3681=21, ~3939=20...(23) QB GLU 114 + QD1 LEU 118 OK 60 99 68 90 1.7-5.1 3856/3924=22, ~3882=21, 3880/2.1=19, 5.6/3942=16...(22) QB GLU 114 - QD1 LEU 418 far 2 99 3 - 3.9-39.8 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 4.7-15.1 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 4.9-8.4 QB GLN 105 - QD1 LEU 418 far 0 68 0 - 5.4-38.6 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 5.8-13.1 QB GLU 85 - QD1 LEU 418 far 0 100 0 - 6.1-34.6 HG2 PRO 109 - QD1 LEU 418 far 0 92 0 - 6.5-58.5 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 7.1-12.5 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 7.1-10.6 HB2 LEU 118 - QD1 LEU 418 far 0 100 0 - 7.3-56.2 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 7.4-10.0 QG GLU 90 - QD1 LEU 418 far 0 85 0 - 7.6-32.3 HB2 PRO 112 - QD1 LEU 418 far 0 76 0 - 8.5-51.4 QB GLU 67 - QD1 LEU 118 far 0 100 0 - 8.6-15.8 HG3 PRO 97 - QD1 LEU 418 far 0 81 0 - 8.7-58.9 HG3 MET 83 - QD1 LEU 118 far 0 60 0 - 9.0-18.5 QB GLN 71 - QD1 LEU 118 far 0 83 0 - 9.6-19.2 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 3 out of 17 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.0-3.2 3.1=100 QB GLU 114 + QD2 LEU 118 OK 74 95 83 95 1.7-6.1 2.5/3879=31, 2.5/3882=28, 2.5/3876=28, 3880=25...(22) HG2 PRO 109 + QD2 LEU 118 OK 67 81 85 98 1.8-5.1 2.3/3689=40, 2.3/3939=40, 1.8/3681=35, 2.3/3685=31...(21) QB GLU 114 - QD2 LEU 418 far 5 95 5 - 1.8-39.2 HG2 PRO 109 - QD2 LEU 418 far 0 81 0 - 4.9-57.9 HB2 LEU 118 - QD2 LEU 418 far 0 99 0 - 4.9-57.1 HG3 PRO 97 - QD2 LEU 118 far 0 65 0 - 6.0-11.9 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 6.1-12.3 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 6.2-14.9 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 6.9-9.5 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 7.1-10.2 QG GLU 90 - QD2 LEU 418 far 0 95 0 - 7.7-31.6 HB2 PRO 112 - QD2 LEU 418 far 0 60 0 - 8.3-50.8 QB GLU 85 - QD2 LEU 418 far 0 100 0 - 8.3-34.0 HG3 MET 83 - QD2 LEU 118 far 0 76 0 - 8.7-19.1 HG3 PRO 97 - QD2 LEU 418 far 0 65 0 - 9.2-58.7 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 10.0-40.2 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 10 assignments used, quality = 0.84: QB GLN 107 + QD2 LEU 118 OK 84 100 85 99 1.9-5.4 3935/2.1=71, 2.1/3934=63, 3615=44, ~3936=37...(18) QB GLN 107 - QD2 LEU 418 far 5 100 5 - 4.0-42.5 HG2 PRO 97 - QD2 LEU 118 far 0 87 0 - 5.9-11.6 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 6.3-13.1 HG3 GLU 76 - QD2 LEU 118 far 0 87 0 - 7.3-22.8 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 7.8-17.4 HB VAL 88 - QD2 LEU 118 far 0 81 0 - 8.2-13.4 HG2 PRO 97 - QD2 LEU 418 far 0 87 0 - 8.7-57.9 HB2 LEU 87 - QD2 LEU 118 far 0 71 0 - 8.8-16.2 QG GLU 125 - QD2 LEU 418 far 0 100 0 - 9.0-33.2 Violated in 8 structures by 0.16 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 7 assignments used, quality = 0.92: QG GLN 107 + QD2 LEU 118 OK 92 100 93 100 1.9-4.4 2.1/3933=73, 3936/2.1=69, 3618=47, ~3935=45...(19) QG GLN 107 - QD2 LEU 418 far 5 100 5 - 3.7-41.7 QG GLN 82 - QD2 LEU 118 far 0 99 0 - 5.9-15.3 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 6.3-10.5 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 6.5-10.4 HG2 GLU 113 - QD2 LEU 418 far 0 65 0 - 6.6-52.4 HG2 GLU 81 - QD2 LEU 118 far 0 81 0 - 7.2-17.4 Violated in 6 structures by 0.06 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 10 assignments used, quality = 0.84: QB GLN 107 + QD1 LEU 118 OK 84 100 85 99 1.7-5.6 3933/2.1=62, 2.1/3936=58, 3615=42, ~3934=34...(19) QB GLN 107 - QD1 LEU 418 far 5 100 5 - 2.3-41.6 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 5.7-13.6 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 6.2-12.3 HG3 GLU 76 - QD1 LEU 118 far 0 87 0 - 6.6-23.1 HB2 LEU 87 - QD1 LEU 118 far 0 71 0 - 7.4-15.9 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 7.4-17.9 HB VAL 88 - QD1 LEU 118 far 0 81 0 - 7.7-12.7 HG2 PRO 97 - QD1 LEU 418 far 0 87 0 - 7.9-58.6 QG GLU 125 - QD1 LEU 418 far 0 100 0 - 7.9-32.8 Violated in 4 structures by 0.24 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.95: QG GLN 107 + QD1 LEU 118 OK 95 100 95 100 1.7-3.9 2.1/3935=76, 3934/2.1=68, 3618=51, ~3933=43...(19) QG GLN 107 - QD1 LEU 418 far 5 100 5 - 2.3-40.9 HG2 GLU 81 - QD1 LEU 118 far 0 81 0 - 5.3-17.1 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 5.9-10.8 QG GLN 82 - QD1 LEU 118 far 0 99 0 - 6.8-16.6 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 7.9-10.7 HG2 GLU 113 - QD1 LEU 418 far 0 65 0 - 7.9-53.0 QG GLN 82 - QD1 LEU 418 far 0 99 0 - 8.4-34.5 Violated in 1 structures by 0.01 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 2 out of 18 assignments used, quality = 0.95: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 1.4-3.5 3942/2.1=80, 2.1/1681=42, 3884=41, 3888/2.1=39...(30) QA GLY 121 + QD2 LEU 118 OK 26 68 53 73 4.3-6.2 2.5/3917=25, 3607/2.1=16, ~3909=16, ~1318=15...(8) HA ALA 116 - QD2 LEU 118 poor 17 68 25 - 4.1-6.5 QA GLY 106 - QD2 LEU 118 far 10 100 10 - 3.1-8.2 HA ALA 115 - QD2 LEU 418 far 5 93 5 - 4.5-56.8 QA GLY 127 - QD2 LEU 118 far 4 89 5 - 5.0-16.0 HA GLN 105 - QD2 LEU 118 far 4 76 5 - 4.8-9.4 QA GLY 106 - QD2 LEU 418 far 2 100 3 - 4.1-41.4 HA GLN 105 - QD2 LEU 418 far 2 76 3 - 5.0-55.6 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 5.4-8.7 QA GLY 127 - QD2 LEU 418 far 0 89 0 - 6.2-29.2 HA GLN 82 - QD2 LEU 118 far 0 100 0 - 6.5-16.0 HA ALA 116 - QD2 LEU 418 far 0 68 0 - 6.6-55.1 HA PRO 112 - QD2 LEU 418 far 0 60 0 - 6.9-52.0 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 7.0-9.5 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 7.1-11.8 QA GLY 121 - QD2 LEU 418 far 0 68 0 - 7.7-37.7 HA LEU 89 - QD2 LEU 418 far 0 92 0 - 8.0-50.7 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 1 out of 20 assignments used, quality = 0.64: HA VAL 104 + QD2 LEU 118 OK 64 89 78 94 1.7-7.4 3941/2.1=43, 3586/3.1=39, 3588/3934=37, 488/3914=22...(14) HA2 GLY 110 - QD2 LEU 118 far 7 100 8 - 3.2-8.8 HA VAL 104 - QD2 LEU 418 far 4 89 5 - 4.3-58.4 HD3 PRO 58 - QD2 LEU 118 far 2 100 3 - 5.0-9.7 HA GLU 113 - QD2 LEU 418 far 2 90 3 - 5.3-54.3 QA GLY 128 - QD2 LEU 118 far 2 73 3 - 5.1-17.6 HA2 GLY 110 - QD2 LEU 418 far 0 100 0 - 5.6-53.3 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.4-9.2 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 6.4-9.2 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 6.9-12.2 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 7.7-15.1 HA GLU 81 - QD2 LEU 118 far 0 85 0 - 7.9-17.8 HD3 PRO 112 - QD2 LEU 418 far 0 99 0 - 8.1-50.6 QA GLY 128 - QD2 LEU 418 far 0 73 0 - 8.3-26.0 HA LYS 80 - QD2 LEU 118 far 0 73 0 - 8.7-18.5 HD2 PRO 97 - QD2 LEU 418 far 0 100 0 - 9.3-57.1 HA3 GLY 94 - QD2 LEU 118 far 0 68 0 - 9.4-15.1 HA GLU 54 - QD2 LEU 118 far 0 89 0 - 9.6-12.7 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 9.7-58.2 HD3 PRO 98 - QD2 LEU 118 far 0 81 0 - 10.0-15.2 Violated in 15 structures by 0.91 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.68: HD2 PRO 109 + QD2 LEU 118 OK 68 76 90 100 2.3-6.3 3940/2.1=87, 3.0/3689=50, 2.3/3681=46, 3.0/3685=43...(24) HD2 PRO 109 - QD2 LEU 418 far 2 76 3 - 4.1-58.5 HA MET 83 - QD2 LEU 118 far 0 73 0 - 8.6-17.2 Violated in 8 structures by 0.39 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.68: HD2 PRO 109 + QD1 LEU 118 OK 68 76 90 99 1.7-7.1 3939/2.1=52, 3.6/3924=42, 3675=31, 2.3/3681=27...(25) HD2 PRO 109 - QD1 LEU 418 far 0 76 0 - 5.2-59.2 HA MET 83 - QD1 LEU 118 far 0 73 0 - 8.9-16.4 Violated in 10 structures by 0.55 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 15 assignments used, quality = 0.84: HA VAL 104 + QD1 LEU 118 OK 84 99 93 91 1.8-9.3 3586/3.1=38, 3588/3936=36, 3938/2.1=35, 3.0/3922=20...(14) HA2 GLY 110 - QD1 LEU 118 poor 14 63 23 - 2.2-9.2 HA VAL 104 - QD1 LEU 418 far 5 99 5 - 1.8-58.3 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 6.2-9.7 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 6.4-9.2 HA2 GLY 110 - QD1 LEU 418 far 0 63 0 - 6.8-54.0 HA GLU 113 - QD1 LEU 418 far 0 99 0 - 6.9-54.9 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 7.1-9.9 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 7.4-13.1 HD3 PRO 112 - QD1 LEU 418 far 0 92 0 - 7.4-51.3 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 8.0-15.2 HA LYS 80 - QD1 LEU 118 far 0 100 0 - 8.4-18.0 HD2 PRO 97 - QD1 LEU 418 far 0 65 0 - 8.6-57.4 HA3 GLY 94 - QD1 LEU 418 far 0 100 0 - 8.6-53.1 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 8.9-11.1 Violated in 6 structures by 0.42 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 17 assignments used, quality = 0.93: HA ALA 115 + QD1 LEU 118 OK 93 99 98 97 1.6-3.8 3937/2.1=41, 3888/2.1=32, 3.0/3922=24, ~1681=23...(23) QA GLY 106 - QD1 LEU 118 far 10 99 10 - 2.5-7.7 HA GLN 105 - QD1 LEU 118 far 9 60 15 - 3.9-8.5 HA ALA 116 - QD1 LEU 118 far 8 83 10 - 4.7-6.9 QA GLY 106 - QD1 LEU 418 far 2 99 3 - 1.7-42.0 HA GLN 105 - QD1 LEU 418 far 0 60 0 - 4.8-56.3 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 5.4-16.7 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 5.6-12.6 QA GLY 127 - QD1 LEU 418 far 0 76 0 - 6.1-28.8 HA ALA 115 - QD1 LEU 418 far 0 99 0 - 6.9-57.4 HA LEU 89 - QD1 LEU 418 far 0 98 0 - 7.0-51.4 HA GLN 82 - QD1 LEU 118 far 0 99 0 - 7.2-16.6 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 7.7-10.0 HA GLN 91 - QD1 LEU 118 far 0 71 0 - 8.0-15.0 HA GLN 82 - QD1 LEU 418 far 0 99 0 - 8.2-49.4 HA ALA 116 - QD1 LEU 418 far 0 83 0 - 8.5-55.8 HA GLN 91 - QD1 LEU 418 far 0 71 0 - 9.9-48.4 Violated in 2 structures by 0.03 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.91: HA VAL 119 + HG LEU 118 OK 91 100 95 96 3.3-6.0 5.3/888=41, ~1310=37, ~1311=36, 6.3/3912=31...(10) HA VAL 119 - HG LEU 418 far 0 100 0 - 9.0-89.1 Violated in 16 structures by 0.38 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 9 assignments used, quality = 0.00: HB3 ARG 103 + HA VAL 119 far 11 85 13 - 4.3-13.7 HG LEU 96 + HA VAL 119 far 8 76 10 - 3.8-14.0 HB3 PRO 109 + HA VAL 119 far 2 97 3 - 5.2-10.6 HB3 ARG 103 + HA VAL 419 far 2 85 3 - 2.9-89.6 HG LEU 96 + HA VAL 419 far 2 76 3 - 5.0-85.4 HB3 PRO 112 + HA VAL 119 far 0 97 0 - 7.5-16.4 QB ALA 61 + HA VAL 119 far 0 100 0 - 7.7-10.6 HB3 GLU 113 + HA VAL 419 far 0 81 0 - 7.8-84.9 HB2 ARG 124 + HA VAL 119 far 0 100 0 - 8.1-11.7 Violated in 19 structures by 1.43 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.99: HB3 LEU 122 + HA VAL 119 OK 94 99 95 100 4.5-6.4 1879=97, 3.1/4006=83, 1.8/1882=82, 1327/616=76...(10) HG12 ILE 100 + HA VAL 119 OK 92 100 93 99 2.3-14.5 3953/3958=75, 2.1/2730=72, 3468/3947=42, 3469/3948=36...(11) HG12 ILE 100 - HA VAL 419 far 3 100 3 - 2.7-88.6 Violated in 2 structures by 0.07 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 5 out of 15 assignments used, quality = 0.97: QG2 ILE 100 + HA VAL 119 OK 61 100 70 87 1.9-11.5 1610/3.2=48, 3.0/2730=29, 1609/3947=25, 3465/3948=20...(11) QD1 LEU 122 + HA VAL 119 OK 57 63 100 91 1.8-3.2 4006=51, 2.1/4002=41, 3.1/1882=30, 3.1/1879=28...(8) QD1 ILE 100 + HA VAL 119 OK 56 89 93 68 1.6-13.0 2730=30, ~3953=19, 3472/3948=17, 2.1/3945=16...(8) QD2 LEU 122 + HA VAL 119 OK 48 60 88 92 2.5-5.1 2.1/4006=58, 2.1/4002=41, 3.1/1882=30, 3.1/1879=28...(8) QQG VAL 104 + HA VAL 119 OK 28 71 90 44 1.8-7.5 3591/3947=17, 3585/616=13, 3592/3948=12, 3593/6.0=5...(7) QD2 LEU 118 - HA VAL 119 poor 20 87 23 - 1.9-5.8 QQG VAL 104 - HA VAL 419 far 4 71 5 - 3.5-39.4 QG2 ILE 100 - HA VAL 419 far 2 100 3 - 1.9-56.9 QD1 ILE 100 - HA VAL 419 far 2 89 3 - 4.1-57.4 HB3 LEU 96 - HA VAL 419 far 0 76 0 - 4.9-84.6 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 5.3-14.1 QD2 LEU 118 - HA VAL 419 far 0 87 0 - 8.2-57.4 QD2 LEU 86 - HA VAL 119 far 0 99 0 - 8.4-17.6 QG1 VAL 88 - HA VAL 119 far 0 97 0 - 9.0-15.7 QD2 LEU 86 - HA VAL 419 far 0 99 0 - 9.8-44.9 Violated in 1 structures by 0.01 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + HA VAL 119 OK 94 99 95 100 3.8-9.9 3319/3958=89, 1754/3.2=86, 1314/3.0=70, 2.1/3948=66...(17) QD1 LEU 96 - HA VAL 419 far 5 99 5 - 3.5-53.5 Violated in 10 structures by 0.39 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + HA VAL 119 OK 94 99 95 100 3.1-12.2 1744/3958=95, 1753/3.2=92, 2.1/3947=87, 1315/3.0=76...(17) QD2 LEU 96 - HA VAL 419 far 5 99 5 - 2.3-55.5 Violated in 1 structures by 0.34 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QG1 VAL 119 OK 95 100 95 100 1.6-8.8 1744=92, 2.1/3951=67, 2.1/3952=61, 1753/2.1=61...(19) QD2 LEU 96 - QG1 VAL 419 far 5 100 5 - 1.8-30.5 Violated in 1 structures by 0.27 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.72: QD2 LEU 62 + QG1 VAL 119 OK 72 100 85 85 4.0-5.8 166/163=57, 147/151=34, 2308/174=17, 2266/2139=12...(7) QD1 LEU 73 - QG1 VAL 119 far 0 100 0 - 9.2-14.1 QD2 LEU 62 - QG1 VAL 419 far 0 100 0 - 9.9-26.9 Violated in 19 structures by 0.68 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + QG1 VAL 119 OK 94 99 95 100 1.7-6.8 3319=87, 2.1/3949=62, 2.1/3952=58, 1754/2.1=38...(19) QD1 LEU 96 - QG1 VAL 419 far 5 99 5 - 3.0-29.7 Violated in 7 structures by 0.23 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 1 out of 9 assignments used, quality = 0.71: HG LEU 96 + QG1 VAL 119 OK 71 85 85 99 2.0-9.8 2.1/3951=71, 2.1/3949=69, 3956/2.1=42, ~1753=36...(10) HB2 LEU 122 - QG1 VAL 119 far 10 99 10 - 4.5-6.7 HG LEU 96 - QG1 VAL 419 far 4 85 5 - 3.7-55.6 HG2 ARG 103 - QG1 VAL 119 far 2 78 3 - 4.7-11.5 HG2 ARG 103 - QG1 VAL 419 far 0 78 0 - 6.5-57.0 QB ARG 66 - QG1 VAL 119 far 0 99 0 - 6.7-11.4 HB2 LYS 80 - QG1 VAL 119 far 0 87 0 - 7.8-21.9 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 7.8-14.8 HG2 GLN 91 - QG1 VAL 419 far 0 89 0 - 9.8-49.8 Violated in 19 structures by 0.95 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.85: HG12 ILE 100 + QG1 VAL 119 OK 85 100 90 94 1.7-11.5 3468/3951=44, 3.2/1610=44, 3469/3949=38, ~2730=28...(11) HG12 ILE 100 - QG1 VAL 419 far 5 100 5 - 3.7-56.7 HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.8-7.7 QG ARG 66 - QG1 VAL 119 far 0 93 0 - 6.3-11.7 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 6.7-9.9 QG ARG 74 - QG1 VAL 119 far 0 98 0 - 9.5-18.9 Violated in 12 structures by 0.61 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 4 out of 15 assignments used, quality = 0.92: HG LEU 122 + QG2 VAL 119 OK 69 87 85 94 2.8-5.4 4002/3.2=43, ~4006=32, 3988/3978=24, ~1882=21...(13) QB ARG 123 + QG2 VAL 119 OK 37 81 53 87 2.2-6.4 2.3/4025=70, ~4028=23, 4031/1761=22, 5.5/3978=19 HG LEU 118 + QG2 VAL 119 OK 34 87 45 88 3.4-7.0 3943/3.2=40, 4.8/3979=36, 3912/8191=35, 888/6.0=20...(9) HB VAL 104 + QG2 VAL 119 OK 34 95 78 46 1.7-9.1 3589/1754=42, ~3946=4, 3930/6.2=4 HB3 GLN 101 - QG2 VAL 119 far 7 100 8 - 4.2-10.2 HB VAL 104 - QG2 VAL 419 far 2 95 3 - 4.6-57.7 HB3 GLU 125 - QG2 VAL 119 far 2 89 3 - 5.0-11.5 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 6.2-9.9 HB3 GLN 101 - QG2 VAL 419 far 0 100 0 - 6.9-54.7 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 7.6-10.4 HG LEU 118 - QG2 VAL 419 far 0 87 0 - 8.6-57.0 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 9.0-15.9 HB2 LEU 65 - QG2 VAL 119 far 0 99 0 - 9.0-11.9 HB2 LEU 93 - QG2 VAL 419 far 0 78 0 - 9.9-51.9 QB ARG 70 - QG2 VAL 119 far 0 68 0 - 9.9-17.1 Violated in 2 structures by 0.01 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.72: HG LEU 96 + QG2 VAL 119 OK 64 85 75 100 2.5-11.0 3952/2.1=79, 2.1/1753=77, 2.1/1754=77, ~3951=49...(14) HB2 LEU 122 + QG2 VAL 119 OK 23 99 25 94 3.4-6.5 1882/3.2=45, 1326/3978=31, ~1879=29, 3.0/3955=23...(12) HG LEU 96 - QG2 VAL 419 far 2 85 3 - 4.8-54.8 HG2 ARG 103 - QG2 VAL 419 far 2 78 3 - 5.0-58.2 HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 5.7-10.9 QB ARG 66 - QG2 VAL 119 far 0 99 0 - 8.2-13.3 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.1-16.5 HB2 LYS 80 - QG2 VAL 119 far 0 87 0 - 9.8-24.5 Violated in 16 structures by 0.48 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.99: QB TYR 52 + QG2 VAL 119 OK 92 100 93 100 4.5-6.0 2.1/250=92, 229/238=76, 1749/1753=69, 2061/2156=12...(8) HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.7-5.4 1491=84, 804/806=81, 1.8/1488=79, 3.0/1761=79...(13) HB2 ASP 120 - QG2 VAL 419 far 0 89 0 - 9.3-54.8 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 2 assignments used, quality = 1.00: HA VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.8 3.2=93, 3.0/3969=51, 3.6/807=32, 616/1328=23...(15) HA VAL 119 - QG1 VAL 419 far 0 100 0 - 9.9-55.1 Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 2 out of 8 assignments used, quality = 0.99: HA ALA 116 + QG1 VAL 119 OK 98 98 100 99 1.7-3.7 3960/2.1=69, 3883=49, 1759/2.1=46, 624/807=38...(19) HA ALA 115 + QG1 VAL 119 OK 64 81 93 86 1.8-5.5 3883=38, 584/3969=18, 5.4/3883=14, 3893/163=14...(14) HA LEU 89 - QG1 VAL 119 far 0 83 0 - 6.0-11.9 HA ALA 115 - QG1 VAL 419 far 0 81 0 - 6.2-57.5 HA LEU 89 - QG1 VAL 419 far 0 83 0 - 7.0-52.4 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 7.2-14.3 HD2 PRO 98 - QG1 VAL 419 far 0 87 0 - 9.2-58.3 HA ALA 116 - QG1 VAL 419 far 0 98 0 - 9.3-56.9 Violated in 0 structures by 0.00 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 1 out of 5 assignments used, quality = 0.75: HA ALA 116 + HB VAL 119 OK 75 98 80 95 2.6-5.9 1759/2.1=44, 3959/2.1=40, 624/3968=36, 3890=35...(15) HA ALA 115 - HB VAL 119 far 10 81 13 - 4.0-8.3 HA ALA 115 - HB VAL 419 far 0 81 0 - 7.4-89.3 HD2 PRO 98 - HB VAL 119 far 0 87 0 - 8.0-16.2 HA LEU 89 - HB VAL 119 far 0 83 0 - 9.3-15.6 Violated in 9 structures by 0.57 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 3.1-4.3 616=99, 3995/4006=80, 1324/4002=76, 592/621=66...(14) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 6.6-16.3 HE21 GLN 101 - HA VAL 419 far 0 60 0 - 6.9-85.5 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A): 1 out of 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 ASP 120 - HA VAL 419 far 0 95 0 - 9.2-88.6 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 3 out of 8 assignments used, quality = 0.98: HZ PHE 92 + HB VAL 119 OK 94 99 95 100 2.6-12.6 174/2.1=95, 181/2.1=91, ~163=64, ~3973=63...(18) HE22 GLN 59 + HB VAL 119 OK 38 90 55 77 3.5-10.1 3892/3960=21, 866/2154=19, 855/8.2=17, 627/3967=16...(10) QD PHE 92 + HB VAL 119 OK 29 83 35 100 4.9-10.6 151/2.1=71, ~163=64, ~3973=63, ~3977=52...(15) HZ PHE 92 - HB VAL 419 far 5 99 5 - 4.2-85.7 HE22 GLN 107 - HB VAL 119 far 2 100 3 - 5.8-11.5 QD PHE 92 - HB VAL 419 far 0 83 0 - 6.6-62.9 HE22 GLN 59 - HB VAL 419 far 0 90 0 - 8.9-88.8 HE22 GLN 107 - HB VAL 419 far 0 100 0 - 9.9-89.0 Violated in 1 structures by 0.05 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.5-3.6 1312/2.1=75, 1309=73, 3979/2.1=59, 599/3968=42...(19) Violated in 7 structures by 0.07 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 100 2.2-3.6 4.3=69, 806/2.1=67, 3970/2.1=65, 599/3967=56...(12) H ALA 55 - HB VAL 119 far 0 100 0 - 8.9-12.7 H ASP 120 - HB VAL 419 far 0 95 0 - 10.0-86.8 Violated in 0 structures by 0.00 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 4 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.6-2.5 1312=96, 3967/2.1=49, 3.0/3958=46, 3979/2.1=44...(20) H GLN 91 - QG1 VAL 119 far 0 99 0 - 8.3-12.0 H VAL 119 - QG1 VAL 419 far 0 99 0 - 9.3-55.8 H GLN 91 - QG1 VAL 419 far 0 99 0 - 9.7-49.2 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 2.3-3.9 807=94, 3968/2.1=74, 806/2.1=72, 599/3969=67...(16) H ALA 55 - QG1 VAL 119 far 0 100 0 - 7.9-10.8 H ASP 120 - QG1 VAL 419 far 0 95 0 - 8.9-55.1 Violated in 0 structures by 0.00 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 2 out of 10 assignments used, quality = 0.99: QD PHE 92 + QG1 VAL 119 OK 89 97 93 99 3.3-8.7 2.2/163=66, 3.8/174=44, 148/3951=44, 151=40...(16) HZ PHE 92 + QG1 VAL 119 OK 87 92 95 100 1.6-10.8 174=92, 2.2/163=66, 181/2.1=58, 183/3949=36...(22) HE22 GLN 59 - QG1 VAL 119 poor 15 99 25 61 3.8-7.6 8254/2139=12, 855/7.4=11, 627/1312=11, 8260/2133=10...(10) HE22 GLN 107 - QG1 VAL 119 far 10 99 10 - 3.5-8.1 H LEU 96 - QG1 VAL 119 far 8 63 13 - 4.4-11.1 QD PHE 92 - QG1 VAL 419 far 5 97 5 - 3.7-36.5 HZ PHE 92 - QG1 VAL 419 far 5 92 5 - 1.7-55.6 H LEU 96 - QG1 VAL 419 far 0 63 0 - 6.3-53.7 HE22 GLN 59 - QG1 VAL 419 far 0 99 0 - 7.2-57.8 HE22 GLN 107 - QG1 VAL 419 far 0 99 0 - 8.7-55.7 Violated in 1 structures by 0.24 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 92 + QG1 VAL 119 OK 94 99 95 100 1.7-8.9 163=99, 2.2/174=69, 165/3951=48, 3977/2.1=45...(21) QE PHE 92 - QG1 VAL 419 far 5 99 5 - 1.9-37.9 HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 7.5-13.9 Violated in 1 structures by 0.26 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QG2 VAL 119 OK 96 96 100 100 1.7-3.9 238=94, 2.2/250=77, 240/1753=59, 3975/2.1=49...(21) Violated in 0 structures by 0.00 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QG1 VAL 119 OK 96 96 100 100 1.8-5.0 238/2.1=95, 240/3949=83, 109/163=78, 115/174=75...(14) Violated in 1 structures by 0.01 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 3 out of 10 assignments used, quality = 0.98: HZ PHE 92 + QG2 VAL 119 OK 87 92 95 100 1.6-12.3 181=89, 174/2.1=75, 2.2/3977=58, ~163=48...(21) QD PHE 92 + QG2 VAL 119 OK 75 97 78 100 4.3-10.3 151/2.1=65, 2.2/3977=58, 3.8/181=50, 148/1754=50...(20) HE22 GLN 59 + QG2 VAL 119 OK 30 99 35 87 4.0-6.9 866/2156=34, 164/841=26, 8254/2140=17, 8260/2131=15...(13) H LEU 96 - QG2 VAL 119 poor 13 63 20 - 4.8-12.2 HZ PHE 92 - QG2 VAL 419 far 5 92 5 - 4.1-55.2 HE22 GLN 107 - QG2 VAL 119 far 2 99 3 - 3.8-9.6 QD PHE 92 - QG2 VAL 419 far 2 97 3 - 5.1-36.2 H LEU 96 - QG2 VAL 419 far 0 63 0 - 7.1-52.8 HE22 GLN 59 - QG2 VAL 419 far 0 99 0 - 9.2-56.9 HE22 GLN 107 - QG2 VAL 419 far 0 99 0 - 9.9-56.9 Violated in 1 structures by 0.08 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.95: QE PHE 92 + QG2 VAL 119 OK 95 100 95 100 2.2-10.2 163/2.1=92, 2.2/181=85, 167/1753=64, ~174=61...(24) QE PHE 92 - QG2 VAL 419 far 5 100 5 - 3.4-37.5 HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 7.8-13.8 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.4-11.1 Violated in 2 structures by 0.29 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: H LEU 122 + QG2 VAL 119 OK 100 100 100 100 3.7-5.0 616/3.2=85, 1328/2.1=83, 594/806=66, 614/1761=57...(12) HE21 GLN 101 + QG2 VAL 119 OK 22 60 55 67 5.2-12.0 1201/1754=37, 1202/1753=32, 3428/1758=13, 3361/3956=11 HE21 GLN 101 - QG2 VAL 419 far 0 60 0 - 7.3-55.8 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 1.9-3.8 1312/2.1=84, 3.9=82, 3967/2.1=74, 599/806=52...(23) H GLN 91 - QG2 VAL 119 far 0 89 0 - 9.5-14.0 Violated in 12 structures by 0.05 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.6-3.8 806=95, 3968/2.1=72, 3970/2.1=69, 3.0/1761=56...(16) H ALA 55 - QG2 VAL 119 far 0 100 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.8-2.9 2.5=100 HE21 GLN 59 - QA GLY 121 far 3 57 5 - 5.6-10.8 H LEU 122 - QA GLY 406 far 2 70 3 - 4.3-66.4 HE21 GLN 101 - QA GLY 421 far 0 65 0 - 6.2-60.4 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 7.4-12.2 H LEU 122 - QA GLY 106 far 0 70 0 - 8.4-13.1 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 12 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.3 2.5=100 H GLY 121 - QA GLY 406 far 2 69 3 - 4.9-67.4 H VAL 104 - QA GLY 106 far 2 69 3 - 5.1-6.4 H VAL 104 - QA GLY 421 far 0 99 0 - 6.2-63.6 H ALA 115 - QA GLY 106 far 0 43 0 - 6.9-10.8 H GLY 121 - QA GLY 106 far 0 69 0 - 6.9-13.9 H VAL 104 - QA GLY 406 far 0 69 0 - 7.7-70.3 H VAL 104 - QA GLY 121 far 0 99 0 - 8.2-11.4 H LEU 73 - QA GLY 106 far 0 51 0 - 8.4-25.1 H ALA 115 - QA GLY 406 far 0 43 0 - 8.5-67.7 H ALA 115 - QA GLY 121 far 0 71 0 - 8.9-10.3 H ALA 115 - QA GLY 421 far 0 71 0 - 9.3-61.5 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 4 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.9-2.9 2.9=100 HE21 GLN 101 - HA LEU 422 far 0 65 0 - 7.0-81.5 HE21 GLN 101 - HA LEU 122 far 0 65 0 - 8.6-19.4 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.6 3.6=98, 603/2.9=58, 1884/3.0=29, 5.4/563=26...(14) Violated in 1 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.3-2.8 1326=86, 1327/1.8=81, 1324/3.0=67, 3995/3.1=58...(20) Violated in 0 structures by 0.00 A. Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.99: H LEU 122 + HB3 LEU 122 OK 99 100 100 99 3.6-3.7 4.0=99 HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 6.1-18.9 HE21 GLN 101 - HB3 LEU 422 far 0 85 0 - 7.5-83.9 HE21 GLN 59 - HB3 LEU 122 far 0 78 0 - 9.9-15.9 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 1.8-3.0 1324=99, 3995/2.1=77, 1326/3.0=74, 1327/3.0=69...(19) HE21 GLN 101 - HG LEU 122 far 0 65 0 - 6.7-16.5 HE21 GLN 59 - HG LEU 122 far 0 57 0 - 7.7-14.1 HE21 GLN 101 - HG LEU 422 far 0 65 0 - 8.8-83.9 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 1.7-4.5 593/1324=72, 3.6/563=68, 3992/2.1=63, 1881/3.0=48...(20) H LEU 118 - HG LEU 122 far 0 100 0 - 5.7-8.5 Violated in 1 structures by 0.03 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 2 assignments used, quality = 0.00: H ALA 115 + HG LEU 122 far 0 95 0 - 8.1-13.0 H GLY 128 + HG LEU 122 far 0 99 0 - 9.2-15.2 Violated in 20 structures by 5.17 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 8 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 1.7-4.1 1324/2.1=91, 3995/2.1=79, 1326/3.1=74, 1327/3.1=68...(25) HE21 GLN 101 - QD2 LEU 122 far 2 65 3 - 4.7-14.2 HE21 GLN 59 - QD2 LEU 386 far 0 38 0 - 5.6-46.0 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 5.9-13.8 H PHE 47 - QD2 LEU 86 far 0 78 0 - 6.3-13.4 HE21 GLN 101 - QD2 LEU 86 far 0 44 0 - 8.3-16.9 HE21 GLN 101 - QD2 LEU 422 far 0 65 0 - 8.3-54.0 H LEU 122 - QD2 LEU 386 far 0 78 0 - 9.9-42.0 Violated in 3 structures by 0.01 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.21 A): 1 out of 9 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 1.9-4.2 3989/2.1=72, 593/3991=58, 5.1=56, 1881/3.1=47...(20) H GLN 82 - QD2 LEU 86 poor 8 65 35 37 3.6-7.8 6.3/2975=14, 1057/7.9=13, 3042/6.2=11, 8.5/2998=4 H LEU 118 - QD2 LEU 386 far 2 78 3 - 5.5-45.4 H GLU 114 - QD2 LEU 386 far 2 77 3 - 5.3-49.9 H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.1-9.0 H GLU 114 - QD2 LEU 86 far 0 77 0 - 6.5-13.9 H ALA 43 - QD2 LEU 86 far 0 48 0 - 6.8-15.1 H LEU 118 - QD2 LEU 86 far 0 78 0 - 8.0-17.3 H GLN 82 - QD2 LEU 386 far 0 65 0 - 8.0-56.6 Violated in 0 structures by 0.00 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.95: H ARG 103 + QD1 LEU 122 OK 78 99 88 90 3.0-10.7 5.3/4007=38, 3566/3556=22, 486/726=18, 238/4005=18...(19) H ILE 100 + QD1 LEU 122 OK 77 100 93 83 3.2-14.1 3.0/4005=42, 3560/4007=23, 5.0/4013=19, 4.0/431=13...(17) H ILE 100 - QD1 LEU 422 far 2 100 3 - 5.4-59.0 H ARG 103 - QD1 LEU 422 far 2 99 3 - 4.4-57.5 Violated in 2 structures by 0.30 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 1.7-3.8 1324/2.1=74, 1326/4014=65, 3991/2.1=52, 1327/3.1=51...(22) Violated in 12 structures by 0.06 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 - 6.6-14.0 H ALA 115 + QD1 LEU 122 far 0 95 0 - 7.1-9.7 Violated in 20 structures by 3.63 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 3 assignments used, quality = 0.00: H SER 79 + QD2 LEU 86 far 17 100 18 - 3.3-10.6 H LEU 68 + QD2 LEU 86 far 0 60 0 - 7.8-11.8 H SER 79 + QD2 LEU 386 far 0 100 0 - 8.9-58.0 Violated in 20 structures by 3.24 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 422 far 2 100 3 - 2.3-86.8 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 4.5-14.6 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 - HB3 LEU 122 far 6 81 8 - 3.5-15.8 HG2 ARG 103 - HB3 LEU 422 far 0 81 0 - 6.9-89.2 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 7.6-18.5 HG LEU 96 - HB3 LEU 422 far 0 83 0 - 8.7-83.9 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 9 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.7-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 24 65 55 67 2.3-15.9 4011/3.1=16, ~4008=15, 4015/3.1=14, 568/1.8=14...(14) HB3 GLU 125 - HB3 LEU 122 far 5 99 5 - 3.8-9.0 HB VAL 104 - HB3 LEU 122 far 2 78 3 - 4.7-15.5 HB3 ARG 103 - HB3 LEU 422 far 0 65 0 - 5.6-88.7 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 6.0-9.3 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 9.1-16.6 HB3 GLU 125 - HB3 LEU 422 far 0 99 0 - 9.5-85.4 HB VAL 104 - HB3 LEU 422 far 0 78 0 - 9.6-85.0 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.5 3.0=100 HG12 ILE 100 - HA LEU 422 far 2 100 3 - 4.1-84.7 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 7.3-16.3 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + HG LEU 122 OK 100 100 100 100 2.0-4.4 4006/2.1=87, 616/1324=69, 1882/3.0=56, 1879/3.0=52...(14) Violated in 1 structures by 0.03 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.40 A): 1 out of 8 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 3.6-5.3 2.5/1324=94, 4.4/563=60, ~3995=55, ~3991=50...(21) QA GLY 106 - HG LEU 422 far 2 100 3 - 4.8-67.2 QA GLY 127 - HG LEU 122 far 2 95 3 - 5.8-13.2 HA ALA 115 - HG LEU 122 far 2 87 3 - 5.5-10.3 QA GLY 106 - HG LEU 122 far 0 100 0 - 7.9-12.0 HA GLN 105 - HG LEU 122 far 0 85 0 - 8.2-12.5 HA PRO 112 - HG LEU 122 far 0 71 0 - 9.0-18.2 HA GLN 105 - HG LEU 422 far 0 85 0 - 9.1-83.7 Violated in 19 structures by 0.47 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.67: HA LEU 118 + HG LEU 122 OK 67 100 73 92 3.2-7.0 3.0/4017=68, 5.3/4002=40, 619/1318=30, 528=23...(6) HA ARG 103 - HG LEU 422 far 2 96 3 - 5.4-87.9 HA ARG 103 - HG LEU 122 far 0 96 0 - 6.1-11.0 HA2 GLY 57 - HG LEU 122 far 0 93 0 - 7.2-14.0 Violated in 19 structures by 0.99 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 2 out of 10 assignments used, quality = 0.93: HA ILE 100 + QD1 LEU 122 OK 79 96 93 89 1.9-12.8 3551/4007=26, 3.0/3994=22, 3.9/4013=18, 425=17...(26) QA GLY 121 + QD1 LEU 122 OK 68 78 88 100 3.7-5.4 2.5/3995=74, ~1324=45, ~3988=38, ~3991=37...(24) HA ILE 100 - QD1 LEU 422 far 2 96 3 - 4.8-59.0 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.8-11.3 HA GLN 105 - QD1 LEU 422 far 0 71 0 - 5.9-54.1 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 6.9-14.2 HB3 SER 111 - QD1 LEU 122 far 0 100 0 - 8.1-13.7 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 8.3-15.9 HA PHE 92 - QD1 LEU 422 far 0 99 0 - 8.6-50.0 QA GLY 121 - QD1 LEU 422 far 0 78 0 - 9.0-37.1 Violated in 2 structures by 0.10 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.93: HA VAL 119 + QD1 LEU 122 OK 93 100 100 93 1.8-3.2 4002/2.1=48, 616/3995=41, 1882/3.1=35, 1879/3.1=33...(10) Violated in 1 structures by 0.05 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.93: QD ARG 103 + QD1 LEU 122 OK 93 100 95 98 1.8-12.3 4008/2.1=77, 3.3/3556=19, 3551/4005=18, 5.3/3994=14...(28) HD3 PRO 97 - QD1 LEU 122 poor 16 100 50 32 4.3-14.1 3377/4013=10, 3378/431=9, 3461/4005=5, 240/3994=4...(7) HD3 PRO 97 - QD1 LEU 422 far 2 100 3 - 3.9-56.1 QD ARG 103 - QD1 LEU 422 far 2 100 3 - 3.3-41.8 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 6.1-9.4 Violated in 3 structures by 0.50 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 1 out of 17 assignments used, quality = 0.82: QD ARG 103 + QD2 LEU 122 OK 82 100 93 89 1.8-12.0 4007/2.1=50, 2.5/4012=18, 3.3/4011=17, 3546=13...(21) HA LEU 73 - QD2 LEU 86 poor 16 72 23 - 1.7-7.9 HD2 ARG 108 - QD2 LEU 86 far 6 48 13 - 3.1-15.3 QD ARG 103 - QD2 LEU 422 far 2 100 3 - 3.8-42.2 HD3 PRO 97 - QD2 LEU 122 far 2 97 3 - 4.1-15.1 HB2 PHE 47 - QD2 LEU 86 far 2 44 5 - 4.5-12.0 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 5.3-7.6 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 6.2-12.4 HD3 PRO 97 - QD2 LEU 422 far 0 97 0 - 6.3-55.3 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 6.5-17.0 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 7.2-15.7 HD2 ARG 108 - QD2 LEU 386 far 0 48 0 - 7.6-51.3 HD3 PRO 97 - QD2 LEU 86 far 0 73 0 - 7.7-16.9 HA LEU 73 - QD2 LEU 386 far 0 72 0 - 8.6-55.3 HB2 PHE 50 - QD2 LEU 86 far 0 69 0 - 8.9-14.6 HD2 ARG 108 - QD2 LEU 422 far 0 71 0 - 9.7-52.1 HD2 ARG 70 - QD2 LEU 386 far 0 62 0 - 9.9-58.1 Violated in 3 structures by 0.56 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 2 out of 11 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 1.9-2.4 3.1=100 HG12 ILE 100 + QD2 LEU 122 OK 33 100 65 50 3.6-14.1 4013/2.1=21, 2.9/431=8, 4016/2.1=7, 3.9/425=6...(11) ?HB3 LEU 73 - QD2 LEU 86 poor 16 34 48 - 1.7-6.9 QG ARG 74 - QD2 LEU 86 far 4 73 5 - 3.3-10.3 HG12 ILE 100 - QD2 LEU 422 far 0 100 0 - 4.9-56.6 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 6.1-10.9 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 6.5-37.9 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 7.5-27.5 HG12 ILE 100 - QD2 LEU 86 far 0 78 0 - 8.4-17.6 QB ALA 63 - QD2 LEU 86 far 0 44 0 - 8.6-13.0 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 28 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 35 83 60 71 1.9-12.4 3.3/4008=26, 4015/2.1=13, 3556=10, ~4007=10...(16) HB VAL 104 - QD2 LEU 122 far 6 60 10 - 3.9-12.1 HB3 GLU 125 - QD2 LEU 122 far 2 100 3 - 4.1-8.5 HB3 ARG 103 - QD2 LEU 422 far 2 83 3 - 3.6-58.0 HB2 LEU 93 - QD2 LEU 86 far 2 76 3 - 3.4-10.7 HB3 PRO 112 - QD2 LEU 86 far 1 42 3 - 4.1-11.0 HB3 GLU 113 - QD2 LEU 386 far 0 62 0 - 4.6-51.6 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 5.0-9.7 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 5.4-11.0 HB3 PRO 112 - QD2 LEU 386 far 0 42 0 - 5.5-54.0 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 5.9-8.5 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 6.2-12.8 HB VAL 104 - QD2 LEU 86 far 0 40 0 - 6.2-16.5 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.4-12.0 HG LEU 118 - QD2 LEU 86 far 0 78 0 - 6.8-16.1 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 7.7-14.1 HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 7.7-14.3 HG LEU 118 - QD2 LEU 386 far 0 78 0 - 7.9-46.0 HB VAL 104 - QD2 LEU 422 far 0 60 0 - 8.3-54.9 HB2 LEU 93 - QD2 LEU 386 far 0 76 0 - 8.6-53.0 HB3 GLU 81 - QD2 LEU 386 far 0 78 0 - 8.6-56.5 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 8.7-13.6 HB3 GLN 101 - QD2 LEU 86 far 0 68 0 - 8.8-17.6 HB2 LEU 65 - QD2 LEU 386 far 0 73 0 - 8.8-57.2 HB3 GLU 125 - QD2 LEU 422 far 0 100 0 - 9.1-55.1 HB3 PRO 112 - QD2 LEU 122 far 0 63 0 - 9.8-18.4 HB3 GLN 101 - QD2 LEU 422 far 0 93 0 - 9.9-53.6 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 2.82 A): 2 out of 15 assignments used, quality = 0.96: HB2 LEU 122 + QD2 LEU 122 OK 94 96 100 99 2.8-3.2 3.1=75, 4014/2.1=64, 1326/3991=30, 3.0/934=26...(21) HG2 ARG 103 + QD2 LEU 122 OK 29 65 60 74 2.0-11.5 2.5/4008=37, ~4007=15, 2.9/4011=12, 1.8/4036=9...(14) HG2 ARG 103 - QD2 LEU 422 far 2 65 3 - 4.2-58.5 HB3 PRO 109 - QD2 LEU 386 far 1 46 3 - 3.8-47.2 HB3 PRO 109 - QD2 LEU 86 far 0 46 0 - 4.7-14.9 HG LEU 96 - QD2 LEU 86 far 0 68 0 - 4.7-15.8 QB ARG 66 - QD2 LEU 386 far 0 78 0 - 4.8-38.7 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 5.4-10.6 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.5-14.3 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 5.6-10.2 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 6.7-12.0 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 6.9-13.7 HB2 LYS 80 - QD2 LEU 386 far 0 69 0 - 7.6-61.0 HG LEU 96 - QD2 LEU 422 far 0 93 0 - 8.3-53.9 HG2 GLN 91 - QD2 LEU 386 far 0 54 0 - 9.9-56.3 Violated in 19 structures by 0.23 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.1-3.0 3.1=88, 1.8/4014=78, 1327/3995=36, 3.0/933=28...(22) HG12 ILE 100 + QD1 LEU 122 OK 48 99 80 60 3.3-12.2 3.9/4005=14, 4010/2.1=14, 3945/4006=11, 2.9/431=8...(14) HG12 ILE 100 - QD1 LEU 422 far 2 99 3 - 2.7-57.5 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.1-12.6 HB2 LEU 96 - QD1 LEU 422 far 0 71 0 - 6.6-55.0 Violated in 1 structures by 0.00 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 6 assignments used, quality = 0.82: HB2 LEU 122 + QD1 LEU 122 OK 82 85 100 96 1.9-2.4 3.1=58, 4012/2.1=38, 1.8/4013=35, 1326/3995=30...(20) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.6-13.0 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 4.7-12.3 HG LEU 96 - QD1 LEU 422 far 0 99 0 - 5.7-54.8 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 6.3-10.9 HB2 LYS 80 - QD1 LEU 122 far 0 99 0 - 9.7-26.4 Violated in 1 structures by 0.01 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 2 out of 13 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 28 65 68 63 1.8-12.3 3.3/4007=15, 4011/2.1=12, ~4008=9, 1.8/3543=7...(19) HB VAL 104 - QD1 LEU 122 poor 11 78 68 20 2.0-11.0 456=8, 3.0/452=6, 728/726=5, 3455/4005=2 HG LEU 118 - QD1 LEU 122 far 10 98 10 - 3.7-6.2 HB3 ARG 103 - QD1 LEU 422 far 2 65 3 - 1.8-58.7 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.4-11.6 HB VAL 104 - QD1 LEU 422 far 0 78 0 - 5.7-55.7 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 5.9-9.4 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 7.4-12.4 HB3 GLN 101 - QD1 LEU 422 far 0 99 0 - 8.2-54.4 HB3 GLU 113 - QD1 LEU 422 far 0 71 0 - 8.7-52.8 HB3 GLU 125 - QD1 LEU 422 far 0 99 0 - 9.0-52.7 HB2 LEU 93 - QD1 LEU 422 far 0 95 0 - 9.5-50.1 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 5 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.7-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 poor 15 99 25 62 3.9-15.9 4013/2.1=26, 4010/2.1=18, 3945/4002=14, 2.1/4018=6...(10) HG12 ILE 100 - HG LEU 422 far 2 99 3 - 4.0-87.0 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 7.0-15.4 HB2 LEU 96 - HG LEU 422 far 0 71 0 - 9.4-84.1 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.38: HB3 LEU 118 + HG LEU 122 OK 38 76 60 84 3.9-7.3 3.0/4004=57, 6.0/4002=29, 540=23, 1.8/534=15...(6) QB ALA 102 - HG LEU 122 far 0 100 0 - 6.7-9.5 QB ALA 102 - HG LEU 422 far 0 100 0 - 8.3-56.0 QB ALA 55 - HG LEU 122 far 0 97 0 - 9.9-15.7 Violated in 19 structures by 1.35 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 - HG LEU 122 poor 15 97 55 28 2.2-14.3 2730/4002=11, ~4013=5, ~4010=4, 2.1/4016=4...(9) QQG VAL 104 - HG LEU 122 far 12 100 13 - 2.8-8.5 QD1 ILE 100 - HG LEU 422 far 2 97 3 - 3.8-56.1 QQG VAL 104 - HG LEU 422 far 0 100 0 - 6.4-37.4 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 6 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 1.9-2.4 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.1-3.0 3.1=100 QQG VAL 104 - HB3 LEU 122 far 17 98 18 - 4.1-10.7 QD1 ILE 100 - HB3 LEU 122 far 11 89 13 - 3.9-12.9 QD1 ILE 100 - HB3 LEU 422 far 2 89 3 - 3.0-56.2 QQG VAL 104 - HB3 LEU 422 far 0 98 0 - 7.5-36.0 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 4 out of 8 assignments used, quality = 1.00: QD1 LEU 122 + HA ARG 123 OK 99 99 100 100 2.3-5.3 ~3989=41, 2.1/934=38, ~3992=36, 4014/6.2=35...(22) QD2 LEU 122 + HA ARG 123 OK 97 99 98 100 2.1-3.4 3079/3.6=64, 3992/3.0=58, ~3989=41, 934=38...(21) QG2 ILE 100 + HA ARG 123 OK 52 71 85 87 1.9-15.2 3.0/3484=52, 4039/2.5=31, 625/4034=20, 2.1/1231=12...(12) QD1 ILE 100 + HA ARG 123 OK 34 100 35 96 3.1-15.3 3484=77, 2729/1235=59, ~4039=16, 631/4034=14...(14) QQG VAL 104 - HA ARG 123 far 5 100 5 - 5.1-10.5 QD1 ILE 100 - HA ARG 423 far 0 100 0 - 5.9-54.7 QG2 ILE 100 - HA ARG 423 far 0 71 0 - 8.4-56.7 QQG VAL 104 - HA ARG 423 far 0 100 0 - 9.1-35.7 Violated in 0 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 6 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 ARG 103 - QD ARG 123 far 2 98 3 - 4.2-11.7 HG3 ARG 103 - QD ARG 423 far 0 98 0 - 4.5-70.3 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 7.2-13.4 HB2 ARG 108 - QD ARG 123 far 0 97 0 - 7.7-17.7 HG3 PRO 109 - QD ARG 123 far 0 100 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 2 out of 7 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB ILE 100 + QD ARG 123 OK 37 97 65 59 2.0-13.4 3.2/2729=30, ~4039=9, ~625=8, 4037/2.5=8...(13) HB ILE 100 - QD ARG 423 far 0 97 0 - 4.4-68.8 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 4.5-6.7 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 4.7-11.4 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 4.9-8.0 HG2 ARG 103 - QD ARG 423 far 0 99 0 - 5.4-69.0 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 12 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.5 2.3=100 HB2 ARG 103 - QD ARG 123 far 2 76 3 - 3.7-11.1 HB2 ARG 103 - QD ARG 423 far 0 76 0 - 4.8-69.5 HB VAL 104 - QD ARG 123 far 0 99 0 - 5.9-11.4 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 7.1-11.9 HB3 PRO 98 - QD ARG 123 far 0 90 0 - 7.5-13.6 HG LEU 93 - QD ARG 123 far 0 73 0 - 8.3-14.0 HB2 PRO 109 - QD ARG 123 far 0 87 0 - 8.4-14.6 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 8.6-14.2 HB VAL 104 - QD ARG 423 far 0 99 0 - 8.8-66.0 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 8.8-14.5 HB3 GLN 101 - QD ARG 423 far 0 78 0 - 9.8-63.4 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.94: QG2 VAL 119 + QD ARG 123 OK 94 99 100 94 1.7-4.2 1756=63, 1761/4027=40, 2.1/4028=36, 238/4040=28...(10) Violated in 9 structures by 0.17 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 122 + QD ARG 123 OK 95 100 100 95 3.0-5.5 5.1/612=34, 6.4/1235=26, ~4039=26, 933/6.4=19...(20) QD2 LEU 122 + QD ARG 123 OK 88 100 93 95 1.9-5.4 3992/4041=36, 4039/2.3=30, 3079/5.8=27, 6.4/1235=26...(17) QD1 ILE 100 + QD ARG 123 OK 87 97 90 100 1.9-12.3 2729=97, 3484/4.4=40, 3485/4040=36, 3.2/4023=22...(19) QQG VAL 104 - QD ARG 123 poor 9 100 38 24 4.8-7.8 3585/7.7=15, 431/4023=3, 237/4040=3, 3583/229=2 QD1 ILE 100 - QD ARG 423 far 5 97 5 - 5.3-39.0 QQG VAL 104 - QD ARG 423 far 0 100 0 - 6.2-23.7 QD1 LEU 122 - QD ARG 423 far 0 100 0 - 9.2-39.9 QD2 LEU 86 - QD ARG 123 far 0 81 0 - 9.6-18.2 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 = 0.95: HA ASP 120 + QD ARG 123 OK 95 98 100 97 1.8-3.8 4031/2.3=48, 4032/2.5=47, 4035/2.5=43, 1761/4025=40...(10) HA GLU 125 - QD ARG 123 far 0 89 0 - 5.7-10.6 Violated in 1 structures by 0.01 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 2 out of 5 assignments used, quality = 0.91: HB VAL 119 + QD ARG 123 OK 87 99 95 93 3.0-5.6 2.1/4025=80, 4.3/4042=32, 6.1/4027=28, 231/4040=10...(6) HG2 PRO 97 + QD ARG 123 OK 27 81 83 41 2.6-15.8 3429/4040=20, 8188/4025=12, 3385/2729=12, ~3393=3 QG GLU 54 - QD ARG 123 poor 14 100 40 36 3.3-8.9 2190/4040=33, 8188/4025=3 HG2 PRO 58 - QD ARG 123 poor 12 100 23 52 4.1-7.9 1755/4025=27, 2179/4040=26, 805/4042=12 HG2 PRO 97 - QD ARG 423 far 0 81 0 - 7.5-67.0 Violated in 3 structures by 0.16 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.5 2.3=100 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + QB ARG 123 OK 99 100 100 99 2.3-3.9 4027/2.3=72, 4035/2.5=63, 4032/2.5=62, 610/3.4=53...(8) HA GLU 125 - QB ARG 123 far 6 60 10 - 4.0-8.1 Violated in 0 structures by 0.00 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.97: HA ASP 120 + HG3 ARG 123 OK 97 100 98 100 1.9-4.6 4027/2.5=81, 4035/1.8=76, 4031/2.5=70, 610/4043=47...(8) HA GLU 125 - HG3 ARG 103 far 2 72 3 - 4.4-16.3 HA ASP 120 - HG3 ARG 403 far 0 98 0 - 6.8-90.3 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 7.0-10.4 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 7.3-13.1 Violated in 1 structures by 0.02 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 11 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.4-3.2 1232=100, 4034/1.8=75, 1235/2.5=54, 3.0/4043=47...(15) HA LEU 122 - HG3 ARG 123 far 9 87 10 - 4.9-6.8 HA GLN 107 - HG3 ARG 103 far 2 98 3 - 4.9-11.2 HA ARG 123 - HG3 ARG 103 far 2 98 3 - 4.9-13.0 HA LEU 122 - HG3 ARG 103 far 2 83 3 - 4.8-15.8 HA ARG 123 - HG3 ARG 403 far 0 98 0 - 6.6-88.6 HA LEU 122 - HG3 ARG 403 far 0 83 0 - 7.3-87.9 HB2 SER 111 - HG3 ARG 103 far 0 81 0 - 8.0-18.8 HA GLN 107 - HG3 ARG 123 far 0 100 0 - 8.8-18.6 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 9.2-14.2 HA ARG 108 - HG3 ARG 123 far 0 95 0 - 9.8-20.6 Violated in 0 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.47 A): 1 out of 20 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.5-3.8 3.7=80, 1232/1.8=76, 1235/2.5=51, 3.0/4044=46...(13) HA ARG 108 - HG LEU 86 far 2 81 3 - 4.9-18.6 HB2 SER 111 - HG LEU 86 far 2 71 3 - 4.3-13.2 HA PRO 75 - HG LEU 86 far 2 67 3 - 3.6-12.3 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.2-7.0 HB2 SER 111 - HG LEU 386 far 0 71 0 - 5.6-82.2 HA LEU 122 - HG2 ARG 103 far 0 80 0 - 5.9-15.4 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 6.1-12.8 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 6.4-11.7 HA ARG 108 - HG LEU 386 far 0 81 0 - 6.6-78.8 HA ARG 108 - HG2 ARG 123 far 0 95 0 - 8.1-21.9 HA ARG 123 - HG2 ARG 403 far 0 96 0 - 8.3-87.6 HA GLN 107 - HG LEU 86 far 0 90 0 - 8.4-20.5 HA ARG 108 - HG2 ARG 403 far 0 89 0 - 8.6-86.1 HA LEU 122 - HG2 ARG 403 far 0 80 0 - 8.9-86.9 HA GLN 107 - HG2 ARG 403 far 0 97 0 - 9.1-89.8 HA GLN 107 - HG2 ARG 123 far 0 100 0 - 9.2-19.1 HB2 SER 111 - HG2 ARG 103 far 0 78 0 - 9.3-18.9 HA GLN 107 - HG LEU 386 far 0 90 0 - 9.4-73.7 HA ARG 108 - HG2 ARG 103 far 0 89 0 - 9.7-14.5 Violated in 7 structures by 0.06 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.97: HA ASP 120 + HG2 ARG 123 OK 97 100 98 99 1.8-5.2 4032/1.8=76, 4027/2.5=74, 4031/2.5=71, 610/4044=47...(7) HA GLU 125 - HG2 ARG 103 far 1 54 3 - 5.8-16.5 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 6.5-10.5 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 8.0-13.1 HA ASP 120 - HG2 ARG 403 far 0 96 0 - 8.0-88.8 Violated in 9 structures by 0.21 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 6 out of 16 assignments used, quality = 1.00: QD2 LEU 122 + HG3 ARG 123 OK 78 99 93 85 1.8-4.3 4039/2.5=25, 5.1/4043=22, 934/1232=20, 3079/5.3=20...(16) QD1 LEU 122 + HG3 ARG 123 OK 75 99 90 84 2.2-5.6 5.1/4043=22, 4014/8.3=16, ~4039=14, 4026/2.5=14...(19) QD1 LEU 122 + HG3 ARG 103 OK 63 97 73 90 1.8-12.5 4007/2.5=38, ~4008=28, 3556/2.9=15, 4038/1.8=12...(22) QD2 LEU 122 + HG3 ARG 103 OK 63 96 75 87 1.9-12.1 4008/2.5=51, ~4007=22, 4012/1.8=19, 4011/2.9=16...(17) QD1 ILE 100 + HG3 ARG 123 OK 52 100 63 83 2.0-13.0 2729/2.5=47, 3484/3.7=27, 631/1.8=14, ~625=11...(14) QG2 ILE 100 + HG3 ARG 123 OK 47 71 85 78 1.8-13.2 625/1.8=21, 4039/2.5=20, ~2729=19, 3.2/3549=12...(19) QQG VAL 104 - HG3 ARG 103 far 12 98 13 - 2.2-6.5 QD1 ILE 100 - HG3 ARG 103 far 12 97 13 - 3.0-7.8 QG2 ILE 100 - HG3 ARG 103 far 3 67 5 - 4.5-6.9 QQG VAL 104 - HG3 ARG 123 far 2 100 3 - 4.4-9.4 QD1 LEU 122 - HG3 ARG 403 far 2 97 3 - 2.0-58.8 QD2 LEU 122 - HG3 ARG 403 far 2 96 3 - 2.6-59.3 QD1 ILE 100 - HG3 ARG 423 far 0 100 0 - 5.4-55.8 QG2 ILE 100 - HG3 ARG 423 far 0 71 0 - 6.6-57.9 QQG VAL 104 - HG3 ARG 423 far 0 100 0 - 7.4-37.7 QD1 LEU 122 - HG3 ARG 423 far 0 99 0 - 9.0-55.8 Violated in 0 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 3 out of 14 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB ILE 100 + HG3 ARG 123 OK 27 97 60 46 2.0-14.1 4023/2.5=10, 2.1/3554=8, ~625=7, ~2729=7...(13) HG2 ARG 123 - HG3 ARG 103 far 2 98 3 - 3.1-14.5 HB ILE 100 - HG3 ARG 103 far 2 93 3 - 3.3-6.9 HB2 LEU 122 - HG3 ARG 123 far 2 78 3 - 3.9-5.6 HB2 LEU 122 - HG3 ARG 103 far 2 74 3 - 3.7-15.7 HB3 ARG 124 - HG3 ARG 123 far 2 65 3 - 3.8-8.0 HG2 ARG 123 - HG3 ARG 403 far 0 98 0 - 5.2-89.5 HB2 LEU 122 - HG3 ARG 403 far 0 74 0 - 5.4-89.9 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 5.4-12.5 HG2 ARG 103 - HG3 ARG 423 far 0 99 0 - 6.0-89.0 HB ILE 100 - HG3 ARG 423 far 0 97 0 - 6.5-89.1 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 8.0-13.7 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 6 out of 22 assignments used, quality = 0.99: QD2 LEU 122 + HG2 ARG 123 OK 70 100 88 80 1.8-5.4 3992/4044=19, 4039/2.5=18, 934/3.7=17, 3079/5.3=15...(14) QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 103 OK 55 97 70 81 2.0-11.5 4008/2.5=45, ~4007=19, 4011/2.9=14, 4036/1.8=10...(16) QD1 LEU 122 + HG2 ARG 103 OK 46 97 58 82 2.0-11.9 4007/2.5=33, ~4008=24, 4015/2.9=12, 4005/3548=11...(19) QD1 LEU 122 + HG2 ARG 123 OK 28 100 35 80 2.6-6.5 5.1/4044=19, 4014/8.3=17, 4036/1.8=12, 2.1/3050=12...(16) QD1 ILE 100 + HG2 ARG 123 OK 22 97 28 82 2.7-12.1 2729/2.5=40, 3484/3.7=22, 3.0/625=18, 631=16...(16) ?HB3 LEU 73 - HG LEU 86 far 11 89 13 - 2.3-7.7 QD1 ILE 100 - HG2 ARG 103 far 9 91 10 - 2.5-7.5 QQG VAL 104 - HG2 ARG 103 far 7 96 8 - 3.3-6.2 QG2 VAL 77 - HG LEU 86 far 6 75 8 - 2.7-14.4 QD1 LEU 122 - HG2 ARG 403 far 2 97 3 - 3.3-59.2 QD2 LEU 122 - HG2 ARG 403 far 2 97 3 - 4.2-58.5 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 4.6-10.4 QQG VAL 104 - HG LEU 86 far 0 90 0 - 5.5-14.8 QD2 LEU 86 - HG LEU 386 far 0 67 0 - 5.9-58.2 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 6.4-54.6 QQG VAL 104 - HG2 ARG 423 far 0 100 0 - 6.7-37.6 QD1 LEU 122 - HG2 ARG 423 far 0 100 0 - 8.1-55.6 QD1 ILE 100 - HG LEU 86 far 0 84 0 - 8.6-18.2 QQG VAL 104 - HG LEU 386 far 0 90 0 - 8.7-30.3 QD2 LEU 122 - HG2 ARG 423 far 0 100 0 - 9.5-57.0 QQG VAL 104 - HG2 ARG 403 far 0 96 0 - 9.9-39.5 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.34 A): 3 out of 12 assignments used, quality = 0.93: QD2 LEU 122 + QB ARG 123 OK 76 85 93 97 2.9-4.8 3079/4.0=36, 3992/3.4=26, 934/2.5=26, ~3989=19...(27) QG2 ILE 100 + QB ARG 123 OK 62 95 80 81 1.8-11.9 625/2.5=23, ~2729=22, ~3484=18, 3554/2.5=14...(23) QD1 ILE 100 + QB ARG 123 OK 21 99 25 84 3.6-12.1 2729/2.3=51, 3484/2.5=35, 631/2.5=12, 3554/2.5=9...(17) QD1 LEU 122 - QB ARG 123 far 7 87 8 - 3.4-5.5 QQG VAL 104 - QB ARG 123 far 0 92 0 - 5.3-9.3 QD1 ILE 100 - QB ARG 423 far 0 99 0 - 5.9-37.4 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 6.0-9.6 QG2 ILE 100 - QB ARG 423 far 0 95 0 - 6.8-39.2 QQG VAL 104 - QB ARG 423 far 0 92 0 - 7.7-21.7 QD1 LEU 122 - QB ARG 423 far 0 87 0 - 7.8-37.7 QD2 LEU 122 - QB ARG 423 far 0 85 0 - 8.7-39.5 QD2 LEU 118 - QB ARG 423 far 0 63 0 - 9.9-38.2 Violated in 4 structures by 0.07 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.90: QE TYR 52 + QD ARG 123 OK 90 99 93 98 3.5-7.2 238/4025=86, 3485/2729=78, 231/4028=13, 3429/4028=8...(6) Violated in 5 structures by 0.32 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 2.5-4.1 4044/2.5=81, 4043/2.5=80, 3.0/1235=78, 612=75...(20) H LEU 118 - QD ARG 123 far 0 99 0 - 7.3-9.6 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + QD ARG 123 OK 100 100 100 100 3.8-5.6 3.0/4027=94, 806/4025=85, ~4031=58, ~4035=55...(9) H ALA 55 - QD ARG 123 far 0 97 0 - 7.2-12.7 Violated in 1 structures by 0.02 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.8-4.0 4044/1.8=78, 3.0/1232=73, 5.0=52, 4041/2.5=51...(19) H ARG 123 - HG3 ARG 103 far 2 88 3 - 5.4-12.5 H ARG 123 - HG3 ARG 403 far 0 88 0 - 6.0-87.9 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.1-10.5 H LEU 118 - HG3 ARG 103 far 0 89 0 - 8.1-13.4 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 8 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 1.8-4.1 4043/1.8=73, 3.0/4034=68, 5.0=50, 4041/2.5=49...(19) H ARG 123 - HG2 ARG 103 far 0 86 0 - 6.1-12.1 H GLU 114 - HG LEU 386 far 0 85 0 - 7.1-78.3 H GLU 114 - HG LEU 86 far 0 85 0 - 7.2-16.2 H ARG 123 - HG2 ARG 403 far 0 86 0 - 7.6-86.9 H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.7-10.9 H LEU 118 - HG LEU 386 far 0 80 0 - 8.3-72.8 H LEU 118 - HG2 ARG 103 far 0 87 0 - 8.3-13.7 Violated in 1 structures by 0.02 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 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.1-2.8 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 8.2-9.8 H ALA 61 - QB ARG 123 far 0 81 0 - 8.9-15.9 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 3 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-2.9 3.0=100 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 6.1-12.8 HD3 PRO 97 - HB3 ARG 124 far 0 98 0 - 9.5-19.2 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.94: HB2 ARG 124 + QD ARG 124 OK 94 99 100 95 2.0-2.8 3.0=77, 1.8/4052=62, 3.0/1247=24, ~573=16 HB3 ARG 103 - QD ARG 124 far 0 71 0 - 8.0-13.7 Violated in 1 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.98: HB3 ARG 124 + QD ARG 124 OK 98 100 100 98 2.0-2.9 3.0=86, 1.8/4051=70, 3.0/1247=26, ~573=18...(7) HG2 ARG 123 - QD ARG 124 far 2 78 3 - 4.3-9.3 HB ILE 100 - QD ARG 124 far 0 92 0 - 6.9-16.6 Violated in 2 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 4 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 4 78 5 - 4.2-8.1 HB ILE 100 - QG ARG 124 far 0 92 0 - 6.9-17.1 HB ILE 100 - QG ARG 424 far 0 92 0 - 8.9-63.7 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 4 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 - 6.3-14.1 HB3 ARG 103 - QG ARG 424 far 0 71 0 - 8.3-64.5 HG LEU 96 - QG ARG 124 far 0 89 0 - 9.7-19.4 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 2.3-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 5.8-9.1 H VAL 104 - HA ARG 124 far 0 73 0 - 9.1-15.4 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 5 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-4.0 4.0=100 H ARG 124 - HB3 ARG 103 far 0 45 0 - 6.3-12.8 H ARG 108 - HB3 ARG 103 far 0 32 0 - 6.9-11.5 H ARG 124 - HB3 ARG 403 far 0 45 0 - 7.9-85.1 H ARG 108 - HB3 ARG 403 far 0 32 0 - 8.6-88.3 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 2.4-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.72: QD2 LEU 96 + HB2 GLN 101 OK 72 72 100 100 1.7-4.3 2.1/4062=92, 4064/1.8=81, ~3513=71, ~4065=70...(40) QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 9.6-16.9 Violated in 0 structures by 0.00 A. Peak 4061 from c13no.peaks (0.33, 2.06, 29.90 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4062 from c13no.peaks (0.55, 2.06, 29.90 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 1.5-3.7 3331/3.0=80, 3513/1.8=77, 4092/3.0=64, 2.1/4060=57...(40) Violated in 0 structures by 0.00 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 11 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100 HG3 GLN 101 + HB3 GLN 101 OK 59 64 100 92 2.3-3.0 3.0=51, ~437=24, 1.8/3511=22, 4089/3.0=20...(13) QB GLN 105 - HB3 GLN 101 far 3 36 8 - 3.1-7.7 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.0-6.2 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 5.7-17.2 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.0-8.3 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 7.5-12.7 QB GLU 99 - HB3 GLU 425 far 0 83 0 - 8.3-67.6 QB GLN 105 - HB3 GLU 125 far 0 60 0 - 8.3-18.3 HB3 PRO 58 - HB3 GLU 125 far 0 98 0 - 8.5-17.8 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.44 A): 1 out of 2 assignments used, quality = 0.61: QD2 LEU 96 + HB3 GLN 101 OK 61 61 100 100 2.3-5.6 2.1/4065=91, 4060/1.8=83, ~3506=73, ~4062=73...(36) QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 8.6-15.5 Violated in 2 structures by 0.02 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 1.7-4.2 4062/1.8=80, 3331/3.0=79, 4092/3.0=70, 2.1/4064=60...(37) QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 4 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 - 8.7-13.3 HA PRO 58 - HB3 GLU 125 far 0 92 0 - 9.4-19.7 HA PRO 58 - HB3 GLN 401 far 0 61 0 - 9.9-91.1 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 13 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 74 - HG3 GLU 76 poor 14 69 20 - 2.7-10.0 HB3 GLU 81 - HG3 GLU 76 far 2 83 3 - 3.7-15.4 HB3 GLU 113 - HG3 GLU 76 far 2 64 3 - 3.6-20.0 HB3 PRO 112 - HG3 GLU 76 far 1 43 3 - 4.3-18.8 HG LEU 122 - QG GLU 125 far 0 100 0 - 5.2-9.9 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 5.5-13.6 HB VAL 104 - QG GLU 125 far 0 63 0 - 8.4-15.5 HG LEU 118 - QG GLU 125 far 0 100 0 - 8.5-15.8 HB2 LEU 65 - HG3 GLU 76 far 0 78 0 - 9.0-19.8 HG LEU 118 - HG3 GLU 76 far 0 82 0 - 9.2-27.6 HB3 ARG 103 - QG GLU 425 far 0 81 0 - 9.9-64.3 HG LEU 118 - QG GLU 425 far 0 100 0 - 10.0-60.0 Violated in 0 structures by 0.00 A. Peak 4068 from c13no.peaks (2.06, 2.30, 36.37 ppm; 2.57 A): 1 out of 11 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 poor 19 100 43 44 2.9-5.6 ~4082=10, ~4083=10, 5.9=8, 2.2/1553=7...(9) QB PRO 75 - HG3 GLU 76 far 7 56 13 - 3.0-7.0 QB GLU 99 - QG GLU 125 far 0 83 0 - 5.5-15.9 QB GLN 105 - HG3 GLU 76 far 0 43 0 - 6.6-27.7 HB2 GLU 41 - HG3 GLU 76 far 0 72 0 - 7.2-24.4 QB GLU 99 - QG GLU 425 far 0 83 0 - 7.5-49.0 QB GLN 105 - QG GLU 125 far 0 60 0 - 8.0-17.0 QG PRO 38 - HG3 GLU 76 far 0 62 0 - 8.8-24.9 HB3 PRO 58 - QG GLU 125 far 0 98 0 - 8.9-18.1 QB PRO 75 - HG3 GLU 376 far 0 56 0 - 9.4-64.1 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 - 4.7-6.9 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.7-7.3 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 6.9-17.5 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 7.6-11.6 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 7.8-20.6 HB VAL 88 - HB3 GLN 101 far 0 58 0 - 9.4-17.6 QB GLN 107 - HB3 GLN 401 far 0 70 0 - 9.6-68.1 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 9 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 poor 15 59 25 - 3.5-7.7 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.4 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 7.7-12.5 HB VAL 88 - HB2 GLN 101 far 0 69 0 - 8.0-16.9 QB GLN 107 - HB2 GLN 401 far 0 82 0 - 8.1-68.0 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 8.1-18.8 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 9.1-22.2 HB2 LEU 87 - HB2 GLN 101 far 0 62 0 - 9.5-19.0 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-3.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.9-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.1-3.6 4.0=91, 4074/1.8=82, 4.5/1214=44, ~434=26...(23) H GLY 127 - HB3 GLU 125 far 16 89 18 - 3.7-8.1 H GLN 59 - HB3 GLU 125 far 0 89 0 - 9.2-19.4 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 100 2.1-3.6 4.0=71, 4073/1.8=65, 467/4.4=27, 4.9/437=25...(23) H GLY 127 - HB2 GLU 125 poor 20 89 23 - 2.1-6.8 H GLN 59 - HB2 GLN 101 far 0 69 0 - 8.5-15.1 H GLN 59 - HB2 GLU 125 far 0 89 0 - 9.1-19.8 H GLU 53 - HB2 GLN 101 far 0 53 0 - 9.8-15.3 H GLU 53 - HB2 GLN 401 far 0 53 0 - 10.0-90.4 Violated in 2 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 10 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.7 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.7 2.3=100 HA VAL 77 - HB2 PRO 109 far 2 78 3 - 4.2-26.4 HA VAL 77 - HB2 PRO 409 far 0 78 0 - 5.2-76.9 HB2 SER 79 - HB2 PRO 109 far 0 98 0 - 5.6-19.6 HA SER 79 - HB2 PRO 109 far 0 98 0 - 7.7-20.4 HA3 GLY 57 - HB3 PRO 126 far 0 78 0 - 8.7-22.5 HA PRO 109 - HB2 PRO 409 far 0 84 0 - 8.7-89.1 HB2 SER 79 - HB2 PRO 409 far 0 98 0 - 9.2-80.4 HA SER 79 - HB2 PRO 409 far 0 98 0 - 10.0-80.5 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.52 A): 2 out of 21 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-4.0 3.0=100 QA GLY 128 + HB3 PRO 126 OK 35 73 85 57 3.4-6.4 2.5/3704=22, ~3152=22, 1066/2.2=13, 7.7=9 HA VAL 104 - HB2 PRO 109 far 11 84 13 - 4.3-10.3 HA2 GLY 110 - HB2 PRO 109 far 5 97 5 - 4.2-6.5 HD3 PRO 112 - HB2 PRO 109 far 2 95 3 - 4.6-9.7 HA GLU 113 - HB2 PRO 109 far 2 86 3 - 3.8-9.9 HA VAL 104 - HB2 PRO 409 far 2 84 3 - 4.6-89.7 HA GLU 81 - HB2 PRO 109 far 2 80 3 - 4.1-19.3 HD3 PRO 112 - HB2 PRO 409 far 0 95 0 - 5.2-85.9 HA ARG 66 - HB2 PRO 109 far 0 89 0 - 6.7-17.1 HA2 GLY 110 - HB2 PRO 409 far 0 97 0 - 7.1-85.0 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 7.2-23.9 HA LYS 80 - HB2 PRO 109 far 0 69 0 - 7.5-19.7 HA3 GLY 94 - HB2 PRO 109 far 0 64 0 - 7.5-19.6 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 8.3-20.5 HD2 PRO 97 - HB2 PRO 109 far 0 97 0 - 8.6-17.6 HA GLU 113 - HB2 PRO 409 far 0 86 0 - 9.2-88.6 HD3 PRO 98 - HB3 PRO 126 far 0 81 0 - 9.4-25.7 HD3 PRO 58 - HB2 PRO 109 far 0 98 0 - 9.5-15.4 HD3 PRO 98 - HB3 PRO 426 far 0 81 0 - 9.7-77.0 HA VAL 104 - HB3 PRO 426 far 0 89 0 - 9.8-74.0 Violated in 18 structures by 0.17 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-4.0 3.0=100 HA LEU 93 - HB2 PRO 109 far 2 71 3 - 3.4-15.1 HA2 GLY 94 - HB2 PRO 109 far 0 59 0 - 8.4-19.5 HA VAL 88 - HB2 PRO 109 far 0 90 0 - 8.5-15.5 HA LEU 93 - HB2 PRO 409 far 0 71 0 - 8.8-88.7 HA VAL 88 - HB2 PRO 409 far 0 90 0 - 9.8-83.8 Violated in 18 structures by 0.07 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA3 GLY 57 - HD3 PRO 126 far 0 93 0 - 9.5-19.9 HA PRO 109 - HD3 PRO 426 far 0 71 0 - 9.8-75.1 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 2 out of 9 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 OK 21 38 63 86 5.1-6.4 ~1558=37, ~1562=33, 3.0/1560=29, ~1566=27...(8) HA SER 79 - HD2 PRO 40 far 0 72 0 - 7.8-20.5 HA3 GLY 57 - HD2 PRO 126 far 0 93 0 - 8.0-21.6 HA PRO 126 - HD3 PRO 98 far 0 95 0 - 8.6-23.6 HA VAL 77 - HD2 PRO 40 far 0 68 0 - 9.0-23.4 HA PHE 47 - HD2 PRO 40 far 0 72 0 - 9.3-15.1 HB2 SER 79 - HD2 PRO 40 far 0 72 0 - 9.8-22.2 HA3 GLY 57 - HD3 PRO 98 far 0 85 0 - 9.8-16.3 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 3 assignments used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA3 GLY 57 - QG PRO 126 far 0 78 0 - 7.6-19.3 HA PRO 109 - QG PRO 426 far 0 89 0 - 8.9-54.1 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 = 0.89: HA GLU 125 + HD3 PRO 126 OK 89 100 100 90 1.9-3.0 4083/1.8=65, 3.8=48, ~606=16, 1451/3.0=14...(8) HA ASP 120 - HD3 PRO 126 far 2 60 3 - 4.4-13.6 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 3 assignments used, quality = 0.92: HA GLU 125 + HD2 PRO 126 OK 92 100 100 92 2.0-3.0 4082/1.8=69, 3.8=51, 3.0/606=19, 1451/3.0=14...(8) HA ASP 120 - HD2 PRO 126 far 0 60 0 - 4.6-13.6 HA ASP 120 - HD3 PRO 98 far 0 52 0 - 8.2-17.3 Violated in 1 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 7 assignments used, quality = 0.00: H GLN 105 + HB2 PRO 109 far 0 96 0 - 5.7-11.4 H SER 79 + HB2 PRO 109 far 0 59 0 - 7.1-20.1 H SER 79 + HB2 PRO 409 far 0 59 0 - 7.4-78.1 H CYS 69 + HB2 PRO 109 far 0 82 0 - 8.0-19.6 H GLN 105 + HB2 PRO 409 far 0 96 0 - 8.0-90.5 H GLN 105 + HB3 PRO 126 far 0 99 0 - 9.1-22.7 H GLN 105 + HB3 PRO 426 far 0 99 0 - 10.0-72.8 Violated in 20 structures by 4.45 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 98 - HG3 GLN 101 poor 17 73 23 - 3.6-7.1 QG GLN 105 - HG3 GLN 101 far 12 71 18 - 2.4-7.8 HB2 PRO 58 - HG3 GLN 401 far 0 87 0 - 7.5-87.3 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 7.7-12.5 HG2 GLU 114 - HG3 GLN 101 far 0 92 0 - 8.8-18.2 HG2 GLU 67 - HG3 GLN 101 far 0 100 0 - 10.0-22.8 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.2-4.2 3.8=98, 434/1.8=78, 2.9/4105=52, ~437=41...(34) Violated in 3 structures by 0.05 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 2 out of 6 assignments used, quality = 0.93: HG12 ILE 100 + HG3 GLN 101 OK 78 92 85 100 3.0-6.6 4096/1.8=48, 3493/4105=44, 3468/4092=33, ~2725=33...(27) HB2 LEU 96 + HG3 GLN 101 OK 69 87 80 100 2.0-6.7 3.1/4092=61, 1206/3.5=54, 3337/1.8=52, 3339/3.8=42...(32) HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 9.2-17.8 HB3 LEU 122 - HG3 GLN 401 far 0 99 0 - 9.2-85.6 QG ARG 66 - HG3 GLN 101 far 0 60 0 - 9.5-17.4 QG ARG 74 - HG3 GLN 101 far 0 73 0 - 9.9-26.1 Violated in 2 structures by 0.06 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.66: QB ALA 102 + HG3 GLN 101 OK 66 76 88 100 2.9-6.1 2.9/4104=61, 5.0/4089=47, 4097/1.8=42, 5.3/4105=42...(24) HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 8.9-16.6 HB3 LEU 118 - HG3 GLN 401 far 0 100 0 - 9.8-86.6 HB3 LYS 80 - HG3 GLN 101 far 0 60 0 - 9.9-27.1 Violated in 15 structures by 0.53 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 1.8-4.9 3503/1.8=64, 3331/4089=61, 4065/3.0=58, 4062/3.0=58...(37) Violated in 2 structures by 0.04 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 4 out of 11 assignments used, quality = 0.98: QQG VAL 104 + HG3 GLN 101 OK 77 83 95 98 2.4-5.4 3596/1.8=54, 3591/4092=39, 3597/3.8=34, 3512/3.0=29...(20) QD1 ILE 100 + HG3 GLN 101 OK 74 96 78 100 1.6-6.2 2725/3.0=48, 3489/4105=36, 2.1/4090=34, 2725=31...(31) QG2 ILE 100 + HG3 GLN 101 OK 49 99 50 100 4.1-7.0 1609/4092=48, 1677/4105=47, 6.1/4089=28, 3.2/4090=27...(30) HB3 LEU 96 + HG3 GLN 101 OK 33 63 53 100 1.5-6.9 3.1/4092=53, ~3337=38, 1.8/4090=32, ~3324=29...(32) QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 5.8-12.5 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 6.1-13.2 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 7.3-12.5 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 7.4-13.9 QD2 LEU 86 - HG3 GLN 101 far 0 100 0 - 7.5-16.6 QD1 LEU 122 - HG3 GLN 401 far 0 76 0 - 7.8-56.3 QD2 LEU 122 - HG3 GLN 401 far 0 73 0 - 9.7-55.5 Violated in 1 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 3 out of 5 assignments used, quality = 1.00: HA PRO 98 + HG3 GLN 101 OK 99 100 100 100 1.5-5.2 3438/4105=55, 476/3.5=52, 3433/3.8=52, 478/3.5=51...(19) HA ALA 102 + HG3 GLN 101 OK 53 71 75 100 2.9-6.5 2.1/4091=71, 2.9/4104=59, 5.4/4089=42, ~1214=37...(22) HA GLU 99 + HG3 GLN 101 OK 25 99 28 91 4.8-8.4 2032/4.9=41, 2033/4104=35, 3.6/4102=23, 2034/7.5=20...(14) HA ARG 103 - HG3 GLN 101 far 0 71 0 - 6.7-9.0 HD2 PRO 112 - HG3 GLN 101 far 0 73 0 - 7.5-17.0 Violated in 0 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 3 out of 12 assignments used, quality = 0.92: HA PRO 98 + HG2 GLN 101 OK 81 100 83 99 1.6-5.7 3438/4109=43, 476/1194=39, 3433/3.8=37, 478/3.5=36...(18) HA ALA 102 + QG GLN 105 OK 42 43 100 98 2.6-4.9 1587/2.1=54, 513/1215=42, 497/2.3=36, 2.1/4097=34...(11) HA ALA 102 + HG2 GLN 101 OK 24 71 35 99 2.9-6.5 ~4091=37, 2.1/4097=30, ~4104=29, 5.4/434=29...(19) HA ARG 103 - QG GLN 105 poor 13 43 30 - 3.5-6.6 HA GLU 99 - HG2 GLN 101 far 12 99 13 - 4.8-8.7 HA PRO 98 - QG GLN 105 far 0 70 0 - 5.9-9.3 HD2 PRO 112 - QG GLN 105 far 0 45 0 - 6.2-14.1 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 6.7-9.0 HA ARG 74 - QG GLN 105 far 0 43 0 - 6.7-24.5 HA GLU 99 - QG GLN 105 far 0 69 0 - 7.6-11.1 HD2 PRO 112 - HG2 GLN 101 far 0 73 0 - 7.8-16.6 HA ARG 103 - QG GLN 405 far 0 43 0 - 9.4-66.3 Violated in 1 structures by 0.02 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 2 out of 14 assignments used, quality = 0.84: HG12 ILE 100 + HG2 GLN 101 OK 65 99 68 98 2.6-5.8 3493/4109=37, 4090/1.8=30, 3468/3324=26, ~2725=23...(23) HB2 LEU 96 + HG2 GLN 101 OK 55 71 78 100 1.8-6.6 1206/3.5=39, 3.1/3503=38, 1186/1183=38, 3337=32...(28) HB2 LEU 96 - QG GLN 105 far 3 43 8 - 3.7-10.4 QG ARG 74 - QG GLN 105 far 1 57 3 - 5.3-23.8 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 5.4-9.7 HG12 ILE 100 - QG GLN 405 far 0 68 0 - 6.8-66.0 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 7.5-16.4 HB3 LEU 122 - HG2 GLN 401 far 0 100 0 - 7.7-84.2 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 7.9-13.3 QG ARG 66 - QG GLN 105 far 0 48 0 - 8.9-16.6 QG ARG 74 - QG GLN 405 far 0 57 0 - 9.1-40.6 HB3 LEU 122 - QG GLN 405 far 0 71 0 - 9.5-61.3 QG ARG 74 - HG2 GLN 101 far 0 89 0 - 9.9-24.9 Violated in 6 structures by 0.25 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 2 out of 10 assignments used, quality = 0.59: QB ALA 102 + QG GLN 105 OK 38 46 85 97 3.8-5.7 ~1587=49, 2.1/1588=39, ~496=34, ~1591=33...(14) QB ALA 102 + HG2 GLN 101 OK 34 76 45 100 3.1-5.9 4091/1.8=61, 5.0/434=36, 5.6/3511=33, 5.3/4109=33...(22) HB3 LYS 80 - QG GLN 105 far 1 35 3 - 4.5-23.5 HB3 LEU 118 - QG GLN 405 far 0 70 0 - 6.3-63.5 HB3 LEU 118 - QG GLN 105 far 0 70 0 - 7.2-11.3 HB3 LEU 118 - HG2 GLN 401 far 0 100 0 - 8.4-85.1 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 8.5-15.3 HB3 LYS 80 - HG2 GLN 101 far 0 60 0 - 9.6-25.6 QB ALA 102 - QG GLN 405 far 0 46 0 - 10.0-40.9 Violated in 14 structures by 0.31 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 13 assignments used, quality = 1.00: HG3 GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HG2 GLN 101 OK 96 100 100 96 2.3-3.0 437=64, 1.8/3511=48, 3.0/434=24, 4.0/4109=17...(20) HB2 GLN 101 - QG GLN 105 far 11 71 15 - 2.7-8.0 HG3 GLN 101 - QG GLN 105 far 5 70 8 - 2.4-7.8 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 4.8-8.0 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 5.5-9.0 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 5.7-12.9 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 7.9-11.0 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 8.6-12.7 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.6-11.2 HB3 PRO 58 - HG2 GLN 401 far 0 85 0 - 9.2-87.7 QB GLU 99 - QG GLN 405 far 0 66 0 - 9.4-46.7 HB3 PRO 97 - QG GLN 405 far 0 50 0 - 9.9-66.8 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 7 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 poor 15 68 23 - 4.0-7.9 HB VAL 104 - HG3 GLN 101 far 5 100 5 - 4.6-8.2 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 6.2-16.4 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 7.3-15.0 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 7.8-13.1 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 3.4-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 53 97 65 84 1.9-7.9 1229=46, 1229/3.0=31, 1228/1.8=24, 497/6.9=21...(8) Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.96: H LEU 96 + HG3 GLN 101 OK 95 97 98 100 4.0-6.2 1183/1.8=88, 1188/4092=66, 462/4089=65, 1184=39...(16) QD PHE 92 + HG3 GLN 101 OK 30 99 35 88 4.2-8.7 148/4092=66, 3521/4089=27, 153/1747=18, 3487/7.8=13...(8) HE22 GLN 59 - HG3 GLN 101 far 0 97 0 - 6.9-16.0 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 7.4-12.1 Violated in 9 structures by 0.19 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.99: H ARG 103 + HG3 GLN 101 OK 95 100 95 100 4.4-6.5 3.7/4091=68, 4.6/4104=55, 244/3.8=39, 454/4105=37...(18) H ILE 100 + HG3 GLN 101 OK 90 100 90 100 3.0-6.5 4.5/4105=63, 3532/3.0=50, 241/3.0=49, 6.2/4089=45...(22) HZ2 TRP 72 - HG3 GLN 101 far 0 99 0 - 9.5-21.8 QE PHE 47 - HG3 GLN 101 far 0 97 0 - 10.0-19.9 Violated in 5 structures by 0.04 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.1-3.5 3.5=100 H ALA 95 - HG3 GLN 101 far 10 97 10 - 5.1-8.3 HE21 GLN 59 - HG3 GLN 101 far 0 99 0 - 8.4-17.4 H LEU 122 - HG3 GLN 101 far 0 83 0 - 9.9-15.9 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 1.9-4.8 1214/3.0=85, 3.6/4089=72, 2.9/4091=69, 457/4105=66...(25) H GLY 106 - HG3 GLN 101 far 0 96 0 - 6.2-9.6 Violated in 3 structures by 0.01 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.9-4.6 4109/1.8=82, 2.9/4089=66, 3531/3.0=63, 4.9=58...(29) H LEU 89 - HG3 GLN 101 far 0 99 0 - 9.1-15.2 H GLN 59 - HG3 GLN 101 far 0 96 0 - 9.6-15.4 H ALA 116 - HG3 GLN 101 far 0 100 0 - 9.9-13.6 Violated in 6 structures by 0.14 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 3 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 3.4-4.0 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.5 2.3=100 HE22 GLN 105 + HG2 GLN 101 OK 35 97 45 80 2.8-7.2 1229/1.8=27, 1228=26, 1229/3.0=23, 1.7/1221=17...(10) HE22 GLN 101 - QG GLN 105 far 2 68 3 - 3.2-9.5 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 11 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-3.4 3.5=100 H ALA 95 - HG2 GLN 101 far 12 97 13 - 4.1-7.6 HE21 GLN 101 - QG GLN 105 far 5 70 8 - 3.1-8.7 HE21 GLN 59 - QG GLN 105 far 0 68 0 - 5.2-16.6 H ALA 95 - QG GLN 105 far 0 65 0 - 5.8-11.0 H LEU 122 - QG GLN 105 far 0 52 0 - 5.8-13.0 HE21 GLN 59 - HG2 GLN 101 far 0 99 0 - 6.6-17.0 H GLY 57 - QG GLN 105 far 0 67 0 - 8.1-18.0 H LEU 122 - HG2 GLN 401 far 0 83 0 - 8.4-82.2 H LEU 122 - HG2 GLN 101 far 0 83 0 - 9.7-14.7 H LEU 122 - QG GLN 405 far 0 52 0 - 9.9-61.3 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.37 A): 3 out of 5 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 1.9-4.9 1214/3.0=78, 4104/1.8=70, 3.6/434=66, 457/4109=62...(20) H GLY 106 + QG GLN 105 OK 63 63 100 99 2.1-4.8 4.7=80, 2.5/3606=56, 3.6/460=52, 4.6/1215=49...(10) H ALA 102 + QG GLN 105 OK 51 70 75 98 3.7-7.0 ~1587=48, 2.9/1588=40, 2.9/4097=37, ~496=35...(10) H GLY 106 - HG2 GLN 101 far 0 96 0 - 6.7-10.1 H GLY 106 - QG GLN 405 far 0 63 0 - 7.2-66.9 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 3.81 A): 1 out of 12 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.8-4.4 4105/1.8=68, 2.9/434=60, 3531/3511=56, 4.0/437=54...(27) H GLN 101 - QG GLN 105 far 3 70 5 - 4.4-8.4 H LEU 89 - QG GLN 105 far 0 69 0 - 5.7-13.7 H GLN 59 - QG GLN 105 far 0 63 0 - 6.5-16.1 H ALA 116 - QG GLN 105 far 0 70 0 - 7.5-12.7 H GLN 59 - HG2 GLN 101 far 0 96 0 - 7.9-14.2 H ALA 116 - QG GLN 405 far 0 70 0 - 8.1-68.4 H LEU 89 - HG2 GLN 101 far 0 99 0 - 8.7-15.6 H ALA 116 - HG2 GLN 101 far 0 100 0 - 9.3-13.4 H ALA 116 - HG2 GLN 401 far 0 100 0 - 9.6-87.3 H GLY 127 - QG GLN 105 far 0 63 0 - 9.9-23.4 H GLN 101 - QG GLN 405 far 0 70 0 - 10.0-66.7 Violated in 9 structures by 0.20 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 3 out of 15 assignments used, quality = 0.99: HA GLU 54 + QD TYR 52 OK 92 97 98 98 2.6-4.6 2183/2.2=48, 3.4/243=42, 2184=32, 3.0/61=21...(24) HD2 PRO 97 + QD TYR 52 OK 84 100 85 99 1.9-17.7 1.8/241=55, 3413/252=32, 3423/2.2=29, ~228=27...(21) HD3 PRO 58 + QD TYR 52 OK 43 100 45 97 2.9-6.1 3.0/245=35, 3.6/42=34, 2156/250=29, 2161=28...(18) HD2 PRO 97 - QD TYR 352 far 5 100 5 - 2.6-67.1 HD3 PRO 112 - QD TYR 52 far 0 93 0 - 5.9-15.0 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 6.8-18.9 HD3 PRO 98 - QD TYR 352 far 0 92 0 - 6.9-68.5 HA2 GLY 110 - QD TYR 52 far 0 100 0 - 7.1-15.3 HA GLU 113 - QD TYR 52 far 0 78 0 - 7.7-11.6 HA VAL 104 - QD TYR 352 far 0 76 0 - 7.9-67.2 QA GLY 128 - QD TYR 52 far 0 87 0 - 8.1-22.3 HA GLU 113 - QD TYR 352 far 0 78 0 - 8.3-70.3 HA VAL 104 - QD TYR 52 far 0 76 0 - 8.4-14.1 HA ARG 66 - QD TYR 52 far 0 83 0 - 9.0-12.6 HA ARG 48 - QD TYR 52 far 0 93 0 - 9.3-14.3 Violated in 11 structures by 0.13 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 1 out of 5 assignments used, quality = 0.95: HA TYR 52 + QD TYR 52 OK 95 100 100 95 1.9-2.9 3.7=47, 2.9/62=35, 8166/246=25, 2073/150=24...(13) HD2 PRO 58 - QD TYR 52 far 15 98 15 - 2.8-6.2 HA GLN 64 - QD TYR 52 far 0 83 0 - 7.4-11.7 HA ALA 63 - QD TYR 52 far 0 100 0 - 7.4-11.0 HA GLU 114 - QD TYR 52 far 0 95 0 - 9.8-12.7 Violated in 1 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.95: HA PRO 58 + QD TYR 52 OK 95 96 100 100 2.4-3.9 46/2.2=80, 1605/244=65, 2.3/245=58, ~230=40...(13) Violated in 1 structures by 0.00 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 0 out of 5 assignments used, quality = 0.00: HB THR 56 + QD TYR 52 far 9 73 13 - 4.8-7.7 HA ALA 55 + QD TYR 52 far 2 95 3 - 2.9-7.6 HA THR 56 + QD TYR 52 far 0 95 0 - 5.2-7.6 HA3 GLY 110 + QD TYR 52 far 0 93 0 - 5.5-15.3 HA ALA 117 + QD TYR 52 far 0 71 0 - 6.5-10.8 Violated in 20 structures by 1.88 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.96: HA PRO 58 + QE TYR 52 OK 96 99 98 99 1.9-3.7 2.3/230=52, 42/2.2=51, 1605/233=50, 2.3/232=27...(16) HA GLU 125 - QE TYR 52 far 0 65 0 - 9.0-16.8 Violated in 4 structures by 0.03 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 0 out of 5 assignments used, quality = 0.00: HA THR 56 + QE TYR 52 far 12 95 13 - 4.1-6.6 HA ALA 55 + QE TYR 52 far 9 95 10 - 2.9-7.4 HB THR 56 + QE TYR 52 far 9 73 13 - 5.0-7.0 HA ALA 117 + QE TYR 52 far 2 71 3 - 5.1-9.5 HA3 GLY 110 + QE TYR 52 far 0 93 0 - 5.9-14.9 Violated in 20 structures by 1.12 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 2 out of 9 assignments used, quality = 0.99: HA TYR 52 + QE TYR 52 OK 94 100 95 99 4.2-5.0 41/2.2=77, 2.5/229=59, 2068=39, ~62=26...(14) HD2 PRO 58 + QE TYR 52 OK 90 92 100 98 2.5-4.4 3.0/230=48, 3.6/46=47, 2145/238=31, 1.8/2160=29...(15) HA GLN 64 - QE TYR 52 far 0 93 0 - 7.4-12.0 HA ALA 63 - QE TYR 52 far 0 100 0 - 8.3-10.9 HD2 PRO 112 - QE TYR 52 far 0 65 0 - 8.6-14.0 HA ALA 102 - QE TYR 52 far 0 68 0 - 9.6-11.8 HA GLU 114 - QE TYR 52 far 0 85 0 - 9.7-11.7 HA ALA 102 - QE TYR 352 far 0 68 0 - 9.8-70.1 HA GLU 114 - QE TYR 352 far 0 85 0 - 9.9-70.4 Violated in 13 structures by 0.20 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 3 out of 14 assignments used, quality = 1.00: HA GLU 54 + QE TYR 52 OK 94 99 98 97 1.5-3.5 2183=55, 101/2190=34, 2184/2.2=29, 2.5/2193=23...(19) HD3 PRO 58 + QE TYR 52 OK 91 97 98 96 1.7-4.2 3.0/230=37, 3.6/46=36, 2156/238=28, 1.8/48=28...(15) HD2 PRO 97 + QE TYR 52 OK 89 99 93 97 1.8-15.9 1.8/228=37, ~241=29, 3413/240=27, 3426/2.2=26...(24) HD2 PRO 97 - QE TYR 352 far 5 99 5 - 3.4-69.0 HA VAL 104 - QE TYR 352 far 0 63 0 - 6.3-69.2 QA GLY 128 - QE TYR 52 far 0 95 0 - 6.6-20.6 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 7.0-16.9 HD3 PRO 112 - QE TYR 52 far 0 85 0 - 7.3-15.5 HD3 PRO 98 - QE TYR 352 far 0 97 0 - 7.5-70.4 HA2 GLY 110 - QE TYR 52 far 0 99 0 - 7.6-15.5 HA GLU 113 - QE TYR 352 far 0 65 0 - 7.7-68.3 HA VAL 104 - QE TYR 52 far 0 63 0 - 7.8-12.2 HA GLU 113 - QE TYR 52 far 0 65 0 - 8.1-11.2 HD2 PRO 126 - QE TYR 52 far 0 100 0 - 8.5-17.4 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.51: HA TRP 72 + HD1 TRP 72 OK 51 85 73 83 2.6-4.8 1632/223=41, 4.6=30, 3.0/220=25, 3.6/316=18...(10) HA ASP 37 - HD1 TRP 72 far 0 65 0 - 7.9-21.7 Violated in 14 structures by 0.95 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.44: HA PRO 40 + HD1 TRP 72 OK 44 99 48 94 2.4-13.5 1631/223=53, 3.8/221=46, 2.2/1567=44, 1546/222=39...(7) HA HIS 51 - HD1 TRP 72 far 0 76 0 - 9.7-18.2 Violated in 16 structures by 1.92 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 8 assignments used, quality = 0.41: HA GLU 41 + HD1 TRP 72 OK 41 99 43 97 3.0-13.1 160/54=60, 5.3/51=46, 5.1/1567=41, 650/648=36...(8) HA LEU 87 - HD1 TRP 72 far 6 76 8 - 3.5-13.9 HA SER 79 - HD1 TRP 72 far 0 65 0 - 6.7-15.1 HA ALA 95 - HD1 TRP 72 far 0 71 0 - 8.3-26.5 HB2 SER 79 - HD1 TRP 72 far 0 65 0 - 8.8-14.7 HA PRO 109 - HD1 TRP 372 far 0 97 0 - 8.8-75.9 HA PRO 109 - HD1 TRP 72 far 0 97 0 - 8.8-21.8 HA LEU 87 - HD1 TRP 372 far 0 76 0 - 9.0-85.1 Violated in 19 structures by 2.54 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.63: HA ALA 43 + HD1 TRP 72 OK 52 100 53 100 4.5-9.3 2.1/223=98, 3.6/54=67, ~258=42, 5.4/1842=19...(7) HA LEU 68 + HD1 TRP 72 OK 22 73 53 56 4.0-10.8 5.4/2537=26, 37/223=23, 2516/8.9=11, ~256=8 HA2 GLY 39 - HD1 TRP 72 poor 17 85 20 - 3.2-17.6 HA GLU 90 - HD1 TRP 72 far 7 99 8 - 3.0-15.9 HA GLU 90 - HD1 TRP 372 far 2 99 3 - 5.9-80.8 HA ALA 42 - HD1 TRP 72 far 2 90 3 - 5.4-12.7 Violated in 10 structures by 0.89 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.68: H ARG 44 + HD1 TRP 72 OK 68 87 80 99 2.8-8.6 3.6/223=68, 647=58, 160/52=45, 3.6/53=32...(11) Violated in 13 structures by 0.83 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 5 assignments used, quality = 0.00: H ILE 100 + QE TYR 352 far 0 81 0 - 6.2-69.3 H ILE 100 + QE TYR 52 far 0 81 0 - 6.4-15.3 H ARG 103 + QE TYR 352 far 0 90 0 - 8.0-70.5 H ARG 103 + QE TYR 52 far 0 90 0 - 9.0-12.4 QE PHE 47 + QE TYR 52 far 0 63 0 - 9.1-11.6 Violated in 20 structures by 2.72 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 117 + QE TYR 52 far 0 93 0 - 6.0-8.7 H ALA 63 + QE TYR 52 far 0 87 0 - 6.2-8.5 H GLY 94 + QE TYR 52 far 0 60 0 - 7.3-12.1 H HIS 51 + QE TYR 52 far 0 81 0 - 8.5-9.0 H GLY 94 + QE TYR 352 far 0 60 0 - 8.6-63.3 H GLU 90 + QE TYR 52 far 0 100 0 - 8.7-13.8 Violated in 20 structures by 2.14 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: HE21 GLN 101 + QE TYR 52 far 3 63 5 - 5.5-13.6 HE21 GLN 64 + QE TYR 52 far 2 100 3 - 2.4-10.4 H LEU 122 + QE TYR 52 far 0 100 0 - 6.5-9.6 HE21 GLN 101 + QE TYR 352 far 0 63 0 - 7.4-68.9 Violated in 20 structures by 1.55 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QE TYR 52 OK 98 99 100 99 3.8-4.7 150/2.2=61, 4.0/229=53, 2073/2068=45, 801/2087=34...(14) H GLU 54 + QE TYR 52 OK 86 87 100 99 3.4-4.7 3.0/2183=65, 4.4/2190=44, 3.3/2193=41, 61/2.2=38...(17) 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 1 assignment used, quality = 0.57: QE PHE 50 + QD TYR 52 OK 57 93 65 94 3.9-5.9 266/244=55, 262/2.1=48, 1723/246=38, 2071/41=27...(9) Violated in 20 structures by 1.41 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QD TYR 52 OK 98 99 100 98 1.8-2.8 2073/41=61, 150=51, 4.6/62=33, 801/2088=30...(13) H GLU 54 + QD TYR 52 OK 86 87 100 98 2.3-4.1 3.0/2184=38, 4.4/243=38, 4.6/150=28, ~2183=27...(22) Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.88: H TYR 52 + QD TYR 52 OK 88 89 100 100 3.7-4.2 2.9/41=71, 791/2.1=70, 149=58, 1727/246=43...(15) Violated in 20 structures by 0.40 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.96: H THR 56 + QD TYR 52 OK 96 99 100 97 3.7-5.4 3.6/247=54, 818/248=46, 814/2088=45, 2186/2184=36...(10) H ALA 63 - QD TYR 52 far 7 100 8 - 5.4-8.6 H HIS 51 - QD TYR 52 far 0 100 0 - 6.6-7.0 H GLU 90 - QD TYR 52 far 0 73 0 - 7.5-14.2 Violated in 19 structures by 0.36 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.38: HA GLU 53 + HE1 HIS 51 OK 38 78 50 97 2.1-10.0 3.3/258=66, 3.0/259=65, 3.0/260=60, 67/4.2=38 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 6.8-15.9 HA THR 56 - HE1 HIS 51 far 0 100 0 - 8.8-16.3 Violated in 13 structures by 1.86 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 + HD2 HIS 51 far 0 100 0 - 8.3-12.7 Violated in 20 structures by 6.95 A. Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.36: HA GLU 53 + HD2 HIS 51 OK 36 100 55 65 2.6-8.5 64/4.2=31, 96/2089=28, 5.3/69=10, 9.0/320=9...(6) HA2 GLY 57 - HD2 HIS 51 far 0 60 0 - 7.2-15.6 HA GLU 60 - HD2 HIS 51 far 0 93 0 - 8.7-16.0 HA THR 56 - HD2 HIS 51 far 0 90 0 - 9.2-15.7 Violated in 13 structures by 1.72 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 2 out of 3 assignments used, quality = 0.65: HA PHE 50 + HD2 HIS 51 OK 53 96 60 93 3.8-7.3 796/320=56, 2041/4.0=46, 2038/4.0=46, 2028=26...(8) HA TYR 52 + HD2 HIS 51 OK 24 63 48 82 3.5-8.0 5.3/67=37, 6.3/320=27, 2.9/152=21, 7.5=18...(10) HA GLN 64 - HD2 HIS 51 far 0 98 0 - 9.7-14.8 Violated in 12 structures by 0.07 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 4.5-7.3 QE PHE 92 - QE PHE 50 far 0 89 0 - 4.7-15.8 QE PHE 92 - QE PHE 350 far 0 89 0 - 4.7-48.5 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 3 assignments used, quality = 0.99: HA ALA 61 + QE PHE 50 OK 99 100 100 99 1.9-4.2 2.1/266=75, 2258=69, ~277=38, 3.6/78=35...(8) HB THR 56 - QE PHE 50 far 2 65 3 - 4.9-9.2 HB2 SER 111 - QE PHE 50 far 0 99 0 - 6.9-14.1 Violated in 2 structures by 0.07 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 3 out of 5 assignments used, quality = 0.98: HA PHE 50 + QE PHE 50 OK 84 87 100 97 4.3-4.8 81/2.2=61, 3.0/263=46, 3.0/261=43, 5.6=27...(12) HA TYR 52 + QE PHE 50 OK 75 78 100 96 1.9-4.6 2.5/262=54, 3.7/60=45, 2071=35, 8166/267=33...(10) HA GLN 64 + QE PHE 50 OK 58 100 63 94 3.9-6.4 3.0/264=52, 3.0/265=28, ~275=27, ~80=25...(11) HA ALA 63 - QE PHE 50 far 0 78 0 - 6.5-7.7 HD2 PRO 112 - QE PHE 50 far 0 97 0 - 8.2-12.9 Violated in 4 structures by 0.02 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.94: H HIS 51 + QD PHE 50 OK 94 95 100 99 1.8-3.2 796/81=65, 4.5=60, 781/2.5=50, 140/4.5=33...(14) H ALA 63 - QD PHE 50 far 0 90 0 - 6.3-7.7 H THR 56 - QD PHE 50 far 0 100 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 2 out of 7 assignments used, quality = 0.89: H HIS 51 + QE PHE 50 OK 80 81 100 99 3.5-4.2 4.6/263=47, 4.6/261=45, 787/267=35, 796/5.6=34...(16) H ALA 63 + QE PHE 50 OK 43 87 55 90 4.9-6.7 4.6/78=42, 6.2/266=33, 906/271=33, 6.6/264=27...(8) H GLU 90 - QE PHE 50 far 2 100 3 - 3.9-15.2 H GLY 94 - QE PHE 50 far 0 60 0 - 5.9-14.7 H GLY 94 - QE PHE 350 far 0 60 0 - 7.5-69.8 H ALA 117 - QE PHE 50 far 0 93 0 - 8.7-14.2 H GLU 90 - QE PHE 350 far 0 100 0 - 9.1-69.0 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 5 assignments used, quality = 0.00: H LEU 68 + QE PHE 50 far 12 99 13 - 5.1-8.9 H LEU 89 + QE PHE 50 far 2 100 3 - 5.5-16.3 H GLN 59 + QE PHE 50 far 0 90 0 - 6.7-10.2 H LEU 89 + QE PHE 350 far 0 100 0 - 8.6-69.7 H ALA 116 + QE PHE 50 far 0 100 0 - 9.2-12.0 Violated in 20 structures by 2.30 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.64: H LEU 62 + QE PHE 50 OK 64 71 93 98 3.8-6.6 3.6/266=78, 3.6/71=74, 887/271=38, 4.6/76=17...(7) H LEU 45 - QE PHE 50 far 0 90 0 - 9.4-14.0 Violated in 13 structures by 0.58 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 + QD PHE 50 far 4 76 5 - 4.8-7.5 H ALA 55 + QD PHE 50 far 0 99 0 - 7.9-10.4 Violated in 20 structures by 2.25 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.63: H GLN 64 + QD PHE 50 OK 63 87 75 96 4.8-6.2 3.8/275=62, 3.8/276=46, 2513/279=23, 7.7/281=22...(11) HE1 HIS 51 - QD PHE 50 far 17 97 18 - 5.2-8.1 H LEU 62 - QD PHE 50 far 8 65 13 - 5.4-7.4 H LEU 93 - QD PHE 50 far 0 95 0 - 6.5-15.6 H LEU 93 - QD PHE 350 far 0 95 0 - 6.8-67.9 Violated in 20 structures by 0.98 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.97: HA PHE 50 + QD PHE 50 OK 97 100 100 97 1.9-3.2 3.7=59, 796/75=38, 2035/281=22, ~775=19...(15) HA GLN 64 - QD PHE 50 far 0 83 0 - 4.9-6.9 HD2 PRO 112 - QD PHE 50 far 0 99 0 - 9.2-12.5 Violated in 5 structures by 0.01 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 9 assignments used, quality = 0.00: HA GLN 91 + QD PHE 50 far 7 96 8 - 5.0-15.9 HA LEU 89 + QD PHE 50 far 2 78 3 - 4.0-16.4 HA ARG 46 + QD PHE 50 far 2 76 3 - 4.9-10.9 HA GLN 91 + QD PHE 350 far 0 96 0 - 5.9-70.7 HA LEU 89 + QD PHE 350 far 0 78 0 - 6.2-68.1 HA PRO 112 + QD PHE 50 far 0 78 0 - 8.0-14.8 QD PRO 38 + QD PHE 50 far 0 57 0 - 8.3-18.3 HA GLN 59 + QD PHE 50 far 0 100 0 - 8.8-10.9 HA GLN 71 + QD PHE 50 far 0 81 0 - 8.9-15.4 Violated in 19 structures by 1.86 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 1 out of 8 assignments used, quality = 0.40: HA PHE 92 + QE PHE 50 OK 40 96 43 98 2.0-17.9 3240/2.2=71, 3230/271=62, 3232/267=53, 3229/272=49 HA PHE 92 - QE PHE 350 far 5 96 5 - 3.8-70.0 HA GLN 91 - QE PHE 50 far 2 97 3 - 4.9-15.1 HB3 SER 111 - QE PHE 50 far 2 95 3 - 5.5-14.3 HA ARG 46 - QE PHE 50 far 0 100 0 - 6.0-13.1 HA PRO 112 - QE PHE 50 far 0 100 0 - 6.4-15.2 HA GLN 59 - QE PHE 50 far 0 71 0 - 7.0-10.0 HA GLN 91 - QE PHE 350 far 0 97 0 - 7.7-69.9 Violated in 19 structures by 2.66 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.92: H GLN 91 + HZ PHE 47 OK 92 100 93 100 1.9-15.1 1150=87, 3155/88=51, 1155/295=48, 1153/291=47...(16) H GLN 91 - HZ PHE 347 far 5 100 5 - 1.6-89.7 H ALA 115 - HZ PHE 47 far 0 73 0 - 8.6-13.7 Violated in 5 structures by 0.61 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.56: H CYS 69 + HZ PHE 47 OK 56 96 60 97 1.9-7.1 91/2.2=63, 200/3.8=59, 8195/293=46, 2.9/285=36...(6) Violated in 19 structures by 1.36 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 2 out of 14 assignments used, quality = 0.70: HA GLN 91 + HZ PHE 47 OK 59 100 60 98 2.8-16.0 3.0/85=63, 3.9/295=55, 2.5/288=50, 3219/292=32...(8) HA PHE 92 + HZ PHE 47 OK 27 73 40 92 3.6-16.0 3229/291=37, ~425=32, 3230/292=30, 6.3/85=28...(8) HA PRO 112 - HZ PHE 47 far 12 97 13 - 5.1-11.8 HA GLN 91 - HZ PHE 347 far 5 100 5 - 4.0-89.7 HB3 SER 111 - HZ PHE 47 far 4 71 5 - 5.3-13.4 HA PHE 92 - HZ PHE 347 far 0 73 0 - 6.2-86.3 HA PRO 112 - HZ PHE 347 far 0 97 0 - 7.4-84.4 HA GLN 71 - HZ PHE 47 far 0 97 0 - 7.5-13.4 HA ARG 46 - HZ PHE 47 far 0 96 0 - 8.5-10.6 HA GLN 105 - HZ PHE 347 far 0 100 0 - 9.2-81.4 HA GLN 59 - HZ PHE 47 far 0 95 0 - 9.4-14.4 HA GLN 59 - HZ PHE 347 far 0 95 0 - 9.5-81.5 HA GLN 82 - HZ PHE 47 far 0 90 0 - 9.7-15.1 HA GLN 105 - HZ PHE 47 far 0 100 0 - 9.9-17.5 Violated in 10 structures by 0.92 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.90: HA VAL 88 + HZ PHE 47 OK 90 96 95 99 1.3-12.7 3153=69, 95/2.2=51, 3.2/294=44, 3.2/293=43...(17) HA VAL 88 - HZ PHE 347 far 5 96 5 - 2.5-89.4 HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 5.5-18.0 HA LEU 93 - HZ PHE 47 far 0 73 0 - 7.4-17.1 HA2 GLY 94 - HZ PHE 347 far 0 60 0 - 7.8-85.9 HA LEU 93 - HZ PHE 347 far 0 73 0 - 8.3-83.2 Violated in 4 structures by 0.68 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 4 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 H GLU 67 - HZ PHE 47 far 2 99 3 - 4.3-9.3 HZ2 TRP 72 - HZ PHE 47 far 2 90 3 - 3.7-9.8 HH2 TRP 72 - HZ PHE 47 far 2 89 3 - 3.8-11.6 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: H CYS 69 + QE PHE 47 OK 99 100 100 100 1.9-5.5 200/2.2=71, 986/311=59, 86/2.2=48, 199=45...(16) H GLY 39 - QE PHE 47 far 0 92 0 - 8.8-15.6 Violated in 10 structures by 0.37 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 5 assignments used, quality = 0.00: HB2 SER 111 + QE PHE 47 far 5 93 5 - 5.9-12.7 HA ALA 61 + QE PHE 47 far 0 99 0 - 6.6-9.9 HA ARG 108 + QE PHE 347 far 0 99 0 - 6.8-63.6 HA PRO 75 + QE PHE 47 far 0 68 0 - 8.0-14.1 HA ARG 108 + QE PHE 47 far 0 99 0 - 9.5-18.3 Violated in 20 structures by 2.68 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 12 assignments used, quality = 0.86: HA GLN 91 + QE PHE 47 OK 65 73 90 98 1.8-14.5 2.5/314=42, 3.6/425=38, ~1150=37, ~85=36...(13) HA LEU 65 + QE PHE 47 OK 59 63 95 100 2.1-6.7 3.0/315=66, 102/2.2=61, 4.0/2405=56, 3.7/317=42...(15) HA LEU 89 - QE PHE 47 poor 19 97 20 - 3.8-11.7 HA GLN 91 - QE PHE 347 far 4 73 5 - 3.3-68.3 HA LEU 89 - QE PHE 347 far 2 97 3 - 4.7-65.0 QD PRO 38 - QE PHE 47 far 0 87 0 - 7.5-16.9 HA GLN 105 - QE PHE 347 far 0 63 0 - 8.9-61.0 HA ALA 116 - QE PHE 47 far 0 81 0 - 9.0-12.2 HA GLN 59 - QE PHE 347 far 0 97 0 - 9.0-60.9 HA GLN 59 - QE PHE 47 far 0 97 0 - 9.0-12.4 HA GLN 82 - QE PHE 47 far 0 99 0 - 9.3-14.4 HA GLN 105 - QE PHE 47 far 0 63 0 - 9.9-16.5 Violated in 1 structures by 0.01 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.91: HA VAL 88 + QE PHE 47 OK 91 96 95 100 1.6-11.8 3154=87, 88/2.2=82, 3.2/316=57, 3140/2405=35...(24) HA VAL 88 - QE PHE 347 far 5 96 5 - 2.2-67.7 HA2 GLY 94 - QE PHE 47 far 2 60 3 - 5.0-16.2 HA2 GLY 94 - QE PHE 347 far 0 60 0 - 6.9-64.6 HA LEU 93 - QE PHE 47 far 0 73 0 - 7.1-15.8 HA LEU 93 - QE PHE 347 far 0 73 0 - 8.3-62.6 Violated in 1 structures by 0.55 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.96: H CYS 69 + QD PHE 47 OK 94 97 98 100 2.0-4.8 200=76, 91/2.2=65, 4.1/301=51, 194/97=44...(15) H LEU 65 + QD PHE 47 OK 29 60 50 96 3.8-8.3 3.0/2386=53, 4.0/302=47, 4.7/2404=43, 4.7/2398=39...(9) H GLY 39 - QD PHE 47 far 0 81 0 - 7.7-13.8 Violated in 2 structures by 0.01 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.71: H ARG 70 + QD PHE 47 OK 71 100 73 98 3.6-6.8 194/200=55, 4.7/2547=44, 2544/2542=40, 992/8237=34...(10) H LEU 73 - QD PHE 47 far 9 60 15 - 4.8-10.0 H GLU 41 - QD PHE 47 far 0 100 0 - 8.1-10.8 Violated in 18 structures by 1.08 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 2 out of 5 assignments used, quality = 0.83: H GLN 91 + QE PHE 47 OK 59 63 95 100 2.1-14.0 1150/2.2=51, 403/402=47, 3.3/314=40, 1160/316=40...(18) H ARG 70 + QE PHE 47 OK 58 90 65 99 1.9-7.1 194/91=55, 97/2.2=55, 4.7/311=53, 992/316=34...(12) H GLN 91 - QE PHE 347 far 3 63 5 - 2.7-68.3 H GLU 41 - QE PHE 47 far 0 89 0 - 7.8-12.5 H ALA 115 - QE PHE 47 far 0 100 0 - 8.3-12.8 Violated in 1 structures by 0.09 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 HZ2 TRP 72 - QD PHE 47 far 2 100 3 - 3.7-8.7 HH2 TRP 72 - QD PHE 47 far 2 60 3 - 4.2-10.7 H GLU 67 - QD PHE 47 far 0 85 0 - 4.4-6.4 H TRP 72 - QD PHE 47 far 0 76 0 - 5.2-8.7 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 3 assignments used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 HE21 GLN 105 - QE PHE 347 far 0 98 0 - 6.9-62.4 HE21 GLN 105 - QE PHE 47 far 0 98 0 - 7.8-15.2 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.97: HA PHE 47 + QD PHE 47 OK 97 98 100 99 1.8-3.7 3.7=86, 3.0/131=42, 1975/306=33, 2379/2404=32...(14) HA GLU 41 - QD PHE 47 far 0 63 0 - 6.6-10.9 HA PRO 109 - QD PHE 47 far 0 73 0 - 8.8-16.7 HA3 GLY 57 - QD PHE 47 far 0 92 0 - 9.9-15.2 HA SER 79 - QD PHE 47 far 0 99 0 - 10.0-16.9 Violated in 7 structures by 0.04 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.72: HA LEU 65 + QD PHE 47 OK 72 76 95 100 1.6-6.0 3.0/302=57, 2386=55, 4.0/2404=52, 4.0/2398=46...(14) HA GLN 91 - QD PHE 47 poor 16 60 38 72 4.1-16.0 93/2.2=35, 3219/2398=24, ~314=23, ~98=16 HA GLN 91 - QD PHE 347 far 3 60 5 - 4.7-66.9 HA LEU 89 - QD PHE 47 far 2 100 3 - 2.0-13.6 HA LEU 89 - QD PHE 347 far 0 100 0 - 6.7-63.7 QD PRO 38 - QD PHE 47 far 0 95 0 - 7.2-15.3 Violated in 4 structures by 0.18 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 2 out of 15 assignments used, quality = 0.80: HA ARG 66 + QD PHE 47 OK 60 81 75 99 2.7-7.4 3844/8237=44, 5.4/2386=33, 6.1/302=29, 6.3/2404=28...(21) HA LEU 45 + QD PHE 47 OK 51 90 65 87 4.1-7.0 1958/4.3=39, 673/131=37, 7.5/1837=16, 8.4/101=13...(11) HA LEU 84 - QD PHE 47 far 5 90 5 - 5.3-11.9 HA LEU 62 - QD PHE 47 far 0 100 0 - 5.8-8.4 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 6.0-11.0 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 6.8-17.5 HA LEU 84 - QD PHE 347 far 0 90 0 - 7.1-67.8 HA2 GLY 94 - QD PHE 347 far 0 78 0 - 7.8-63.6 HA GLU 113 - QD PHE 47 far 0 85 0 - 7.8-15.0 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 8.1-17.7 HA LYS 80 - QD PHE 47 far 0 97 0 - 9.1-15.4 HA LEU 93 - QD PHE 47 far 0 65 0 - 9.2-17.5 HA3 GLY 94 - QD PHE 347 far 0 98 0 - 9.2-63.9 HD3 PRO 112 - QD PHE 347 far 0 65 0 - 9.2-62.7 HA LEU 93 - QD PHE 347 far 0 65 0 - 9.7-61.2 Violated in 8 structures by 0.12 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 3 assignments used, quality = 0.00: H GLN 91 + HD1 TRP 72 far 5 100 5 - 2.3-18.9 H GLN 91 + HD1 TRP 372 far 0 100 0 - 6.2-81.3 H ALA 115 + HD1 TRP 72 far 0 60 0 - 9.2-19.9 Violated in 20 structures by 6.65 A. Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 6.2-21.2 HD2 HIS 51 - QD PHE 392 far 0 89 0 - 9.1-69.0 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 2 out of 7 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 2.2-3.9 444/2.4=81, 4.6=77, 3246/2.4=56, 421/4.5=48...(28) H LEU 62 + QD PHE 92 OK 80 98 83 99 3.6-11.0 187/2.2=60, 888/147=58, 3.0/1852=52, 186=44...(11) H LEU 62 - QD PHE 392 far 5 98 5 - 2.8-68.8 H GLN 64 - QD PHE 392 far 3 100 3 - 5.6-70.0 H GLN 64 - QD PHE 92 far 0 100 0 - 6.4-14.0 HE1 HIS 51 - QD PHE 92 far 0 60 0 - 7.4-22.2 HE1 HIS 51 - QD PHE 392 far 0 60 0 - 9.5-71.1 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 3 out of 13 assignments used, quality = 0.98: HA LEU 62 + QD PHE 92 OK 91 100 93 98 2.7-12.1 1852=58, 147/147=56, ~187=30, 112/2.2=28...(16) HA LEU 93 + QD PHE 92 OK 65 65 100 99 2.4-4.1 ~444=34, 3261/148=33, 2.9/440=32, ~3249=29...(21) HD3 PRO 112 + QD PHE 92 OK 42 65 75 86 2.4-7.4 3.0/144=29, 3.6/108=28, 3.0/152=23, 779/147=15...(15) HA LEU 62 - QD PHE 392 far 5 100 5 - 2.1-68.8 HA VAL 104 - QD PHE 92 far 2 87 3 - 5.0-8.1 HA GLU 113 - QD PHE 92 far 2 85 3 - 4.9-8.0 HA GLU 113 - QD PHE 392 far 0 85 0 - 5.8-68.3 HA ARG 66 - QD PHE 92 far 0 81 0 - 6.3-15.4 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 6.5-7.6 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 6.6-7.6 HA LEU 84 - QD PHE 92 far 0 90 0 - 7.0-12.0 HA LYS 80 - QD PHE 92 far 0 97 0 - 7.3-17.7 HA ARG 66 - QD PHE 392 far 0 81 0 - 9.2-64.1 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 18 assignments used, quality = 0.99: HA PHE 92 + QD PHE 92 OK 95 96 100 99 1.9-3.2 3.7=76, 3230/2395=38, 3.0/129=36, 111/2.2=26...(25) HA PRO 112 + QD PHE 92 OK 89 100 93 96 1.9-5.6 3746/147=32, 111/2.2=32, 2.3/144=26, 3744/2395=25...(19) HB3 SER 111 - QD PHE 92 lone 8 95 43 19 2.8-8.6 3739/144=6, 4.9/107=5, 7.2/152=4, 2289/147=2 HA GLN 105 - QD PHE 92 far 2 99 3 - 4.9-8.6 HA GLN 59 - QD PHE 92 far 0 71 0 - 5.3-8.2 HA GLN 91 - QD PHE 92 far 0 97 0 - 5.6-6.7 HA GLN 59 - QD PHE 392 far 0 71 0 - 5.8-66.7 HB3 SER 111 - QD PHE 392 far 0 95 0 - 7.2-69.5 QA GLY 106 - QD PHE 92 far 0 60 0 - 7.7-10.9 HA ILE 100 - QD PHE 92 far 0 57 0 - 8.2-10.4 HD2 PRO 75 - QD PHE 92 far 0 85 0 - 8.4-18.5 HA GLN 82 - QD PHE 92 far 0 63 0 - 8.6-14.6 QA GLY 121 - QD PHE 392 far 0 100 0 - 9.2-40.2 HA GLN 105 - QD PHE 392 far 0 99 0 - 9.3-67.4 QA GLY 121 - QD PHE 92 far 0 100 0 - 9.5-14.2 HA PRO 112 - QD PHE 392 far 0 100 0 - 9.5-69.2 HA GLN 82 - QD PHE 392 far 0 63 0 - 9.5-65.8 HB3 SER 79 - QD PHE 392 far 0 90 0 - 9.5-66.5 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.89: QE TYR 52 + QE PHE 92 OK 89 93 95 100 1.9-12.0 115/2.2=64, 140/2.2=56, 240/167=47, 238/3977=43...(18) QE TYR 52 - QE PHE 392 far 5 93 5 - 1.9-49.1 Violated in 2 structures by 0.40 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.83: HA PRO 58 + QE PHE 92 OK 83 87 95 100 1.9-11.7 2.3/156=77, 116/2.2=68, 2.3/2175=58, ~170=56...(18) HA PRO 58 - QE PHE 392 far 4 87 5 - 1.7-69.0 Violated in 1 structures by 0.36 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 2 out of 18 assignments used, quality = 0.89: HA PRO 112 + QE PHE 92 OK 74 97 83 93 2.3-6.0 3746/166=31, 108/2.2=28, 2.3/158=21, 3742/1688=20...(18) HA PHE 92 + QE PHE 92 OK 60 73 88 93 4.1-4.9 3.0/154=47, 108/2.2=30, 5.6=23, ~129=22...(14) HA GLN 59 - QE PHE 92 far 9 95 10 - 4.6-9.0 HB3 SER 111 - QE PHE 92 far 9 71 13 - 2.5-9.5 HA GLN 105 - QE PHE 92 far 5 100 5 - 4.3-7.9 HA GLN 59 - QE PHE 392 far 2 95 3 - 4.9-68.4 QA GLY 106 - QE PHE 92 far 0 89 0 - 6.4-10.0 HA GLN 91 - QE PHE 92 far 0 100 0 - 7.3-8.7 HA GLN 105 - QE PHE 392 far 0 100 0 - 7.4-69.4 QA GLY 121 - QE PHE 392 far 0 99 0 - 7.5-41.7 QA GLY 121 - QE PHE 92 far 0 99 0 - 7.7-12.9 HA GLN 82 - QE PHE 92 far 0 90 0 - 8.4-15.9 HB3 SER 111 - QE PHE 392 far 0 71 0 - 8.7-69.9 HA PRO 112 - QE PHE 392 far 0 97 0 - 9.3-67.3 QA GLY 127 - QE PHE 392 far 0 100 0 - 9.6-36.2 QA GLY 106 - QE PHE 392 far 0 89 0 - 9.8-49.2 QA GLY 127 - QE PHE 92 far 0 100 0 - 9.8-19.9 HA GLN 82 - QE PHE 392 far 0 90 0 - 10.0-63.6 Violated in 11 structures by 0.32 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 4 out of 12 assignments used, quality = 0.95: HA LEU 62 + QE PHE 92 OK 79 100 80 98 3.4-13.6 147/166=57, 1852/2.2=55, 3.0/187=50, 3.9/2302=32...(14) HA LEU 93 + QE PHE 92 OK 54 65 85 97 3.4-5.7 3.9/3290=45, 3261/165=36, 3274/160=28, 6.1/154=28...(13) HA VAL 104 + QE PHE 92 OK 28 87 43 76 4.5-6.5 2.3/3580=50, 3590/165=32, ~3579=14, 1751/167=9...(6) HD3 PRO 112 + QE PHE 92 OK 26 65 45 87 4.0-9.0 3.6/111=34, 3.0/158=23, 3.0/159=21, ~144=17...(13) HA GLU 113 - QE PHE 92 far 4 85 5 - 5.1-7.7 HA LEU 62 - QE PHE 392 far 2 100 3 - 4.1-67.0 HA GLU 113 - QE PHE 392 far 0 85 0 - 7.2-69.6 HA ARG 66 - QE PHE 92 far 0 81 0 - 7.3-16.7 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 7.6-8.8 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 7.9-8.9 HA LYS 80 - QE PHE 92 far 0 97 0 - 8.2-19.4 HA LEU 84 - QE PHE 92 far 0 90 0 - 8.7-13.8 Violated in 3 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 HD2 HIS 51 - HZ PHE 92 far 0 89 0 - 9.1-24.5 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 8 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 107 - QE PHE 92 far 3 100 3 - 2.6-9.9 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 5.1-7.4 HE22 GLN 59 - QE PHE 392 far 0 93 0 - 6.0-66.1 HE22 GLN 107 - QE PHE 392 far 0 100 0 - 7.6-64.8 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 7.6-16.0 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 8.2-71.3 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.89: QE TYR 52 + HZ PHE 92 OK 89 93 95 100 1.9-14.5 109/2.2=77, 3974/181=54, 46/116=53, 240/183=50...(12) QE TYR 52 - HZ PHE 392 far 5 93 5 - 1.9-68.4 Violated in 6 structures by 0.60 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 58 + HZ PHE 92 OK 92 99 93 100 1.9-14.5 2.3/170=86, 2.3/168=86, 110/2.2=63, 46/115=55...(11) HA PRO 58 - HZ PHE 392 far 5 99 5 - 2.2-90.8 Violated in 10 structures by 0.80 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 2 out of 10 assignments used, quality = 0.95: HA ALA 116 + HZ PHE 92 OK 92 97 95 99 1.7-11.6 2.1/176=58, 2136/168=34, ~162=33, ~1657=30...(23) HA ALA 115 + HZ PHE 92 OK 41 100 45 91 3.9-7.7 ~1688=34, 2.1/178=30, 5.0/176=27, ~180=21...(15) HA ALA 116 - HZ PHE 392 far 5 97 5 - 2.6-88.2 HA GLN 59 - HZ PHE 92 far 0 81 0 - 5.5-11.6 HA LEU 89 - HZ PHE 92 far 0 100 0 - 5.6-11.7 HA GLN 59 - HZ PHE 392 far 0 81 0 - 5.7-89.9 HA ALA 115 - HZ PHE 392 far 0 100 0 - 5.9-86.9 QA GLY 106 - HZ PHE 92 far 0 89 0 - 7.4-12.0 HA LEU 65 - HZ PHE 92 far 0 89 0 - 9.8-20.0 QA GLY 106 - HZ PHE 392 far 0 89 0 - 9.9-68.4 Violated in 3 structures by 0.41 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 3.68 A): 2 out of 2 assignments used, quality = 0.98: HE3 TRP 72 + HZ2 TRP 72 OK 91 100 100 91 5.0-5.0 5.0=40, 325/2.5=38, 211/198=37, 122/6.5=18...(12) HZ3 TRP 72 + HZ2 TRP 72 OK 84 89 100 94 4.3-4.3 4.3=64, 218/198=32, 2.5/325=23, 3089/192=20...(14) Violated in 20 structures by 0.35 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.38: HA LEU 87 + HH2 TRP 72 OK 38 96 43 94 2.4-8.2 121/2.5=53, 847/204=51, 4.0/205=38, 250/5.0=26...(10) HA LEU 87 - HH2 TRP 372 far 5 96 5 - 3.0-88.0 HA CYS 49 - HH2 TRP 72 far 0 78 0 - 8.1-17.9 HA PRO 38 - HH2 TRP 72 far 0 93 0 - 8.4-17.5 Violated in 16 structures by 2.29 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.89: HA LEU 87 + HZ2 TRP 72 OK 89 100 90 99 2.3-9.4 120/2.5=75, 847/192=53, 250/2.8=44, 5.4/138=35...(12) HA LEU 87 - HZ2 TRP 372 far 5 100 5 - 4.2-87.0 HA PRO 38 - HZ2 TRP 72 far 0 76 0 - 6.0-17.3 Violated in 19 structures by 1.16 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.96: HB2 TRP 72 + HE3 TRP 72 OK 96 97 100 100 2.4-3.6 4.2=73, 1.8/124=72, 212/2.5=51, ~214=31...(14) Violated in 0 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.35: HA CYS 69 + HE3 TRP 72 OK 35 98 38 95 2.0-7.7 213/2.5=58, 2553/124=38, 2638/122=35, 2537/5.1=30...(10) HD3 ARG 108 - HE3 TRP 72 far 0 83 0 - 6.1-23.6 HD3 ARG 108 - HE3 TRP 372 far 0 83 0 - 7.0-82.3 HB2 PHE 92 - HE3 TRP 72 far 0 76 0 - 8.4-17.8 HB2 PHE 92 - HE3 TRP 372 far 0 76 0 - 9.6-80.2 Violated in 15 structures by 1.75 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 100 2.4-4.2 4.2=78, 1.8/122=77, 214/2.5=49, ~212=41...(17) HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 6.0-19.6 HB2 ASP 37 - HE3 TRP 72 far 0 81 0 - 7.3-16.4 Violated in 13 structures by 0.16 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 9 assignments used, quality = 0.70: QB ALA 43 + HE3 TRP 72 OK 70 98 73 99 1.9-7.6 2633/124=58, 1632/4.8=56, 223/5.1=52, 2635/122=50...(9) QG ARG 48 - HE3 TRP 72 far 5 100 5 - 3.9-14.2 QG ARG 46 - HE3 TRP 72 far 3 60 5 - 4.5-13.5 HG2 LYS 80 - HE3 TRP 72 far 2 100 3 - 4.4-16.5 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 6.7-91.0 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 7.2-13.1 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 7.3-13.4 QB ALA 95 - HE3 TRP 72 far 0 99 0 - 8.7-18.8 Violated in 14 structures by 1.13 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.2-4.2 4.5=94, 3250/2.4=78, 2401/2395=50, 2317/147=50...(24) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.49 A): 2 out of 6 assignments used, quality = 0.59: H ALA 117 + QE PHE 92 OK 42 100 43 100 4.6-6.9 1294/162=70, 1295/1688=66, 533/964=54, 1298/163=40...(14) H ALA 61 + QE PHE 92 OK 29 57 53 97 3.6-13.0 4.5/187=44, 2.9/158=44, 869=37, 6.7/166=28...(12) H ALA 117 - QE PHE 392 far 5 100 5 - 4.4-65.4 H ALA 61 - QE PHE 392 far 1 57 3 - 3.8-70.3 H GLY 94 - QE PHE 92 far 0 90 0 - 6.2-7.6 H GLU 90 - QE PHE 92 far 0 96 0 - 6.7-9.2 Violated in 19 structures by 0.81 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.63: H VAL 119 + QE PHE 92 OK 63 68 93 100 3.5-10.3 3.9/163=67, 3.9/3977=55, 582=54, 1660/162=35...(14) H VAL 119 - QE PHE 392 far 3 68 5 - 4.0-63.9 H GLU 85 - QE PHE 92 far 0 100 0 - 8.1-13.2 Violated in 13 structures by 0.56 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 2 out of 6 assignments used, quality = 0.96: H LEU 62 + QE PHE 92 OK 84 99 85 100 3.0-12.4 187=83, 888/166=61, 177/869=47, 1661/162=43...(15) H LEU 93 + QE PHE 92 OK 74 78 95 99 4.4-5.9 4.7/154=51, 4.7/3290=44, 3357/165=44, 1173/166=35...(17) H LEU 62 - QE PHE 392 far 2 99 3 - 2.7-69.5 H GLN 64 - QE PHE 92 far 0 89 0 - 6.4-15.6 H GLN 64 - QE PHE 392 far 0 89 0 - 6.5-68.1 H ALA 102 - QE PHE 92 far 0 57 0 - 7.6-9.5 Violated in 7 structures by 0.10 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 2 out of 6 assignments used, quality = 1.00: H GLN 59 + QE PHE 92 OK 94 99 95 100 4.4-9.0 3.5/110=62, 3.9/156=61, 3.9/2175=49, 840/162=48...(14) H ALA 116 + QE PHE 92 OK 93 97 95 100 3.3-9.0 964=82, 2.9/162=80, 1691/1688=75, 977/166=50...(21) H GLN 101 - QE PHE 92 far 15 100 15 - 5.6-7.7 H GLN 59 - QE PHE 392 far 5 99 5 - 4.5-67.0 H ALA 116 - QE PHE 392 far 5 97 5 - 3.2-67.4 H LEU 89 - QE PHE 92 far 2 96 3 - 5.6-9.1 Violated in 2 structures by 0.17 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: HE ARG 48 - HH2 TRP 72 poor 9 100 23 41 3.6-13.2 1345=28, 2.5/1982=10, 2.9/1988=8 Violated in 17 structures by 4.73 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.59 A): 0 out of 3 assignments used, quality = 0.00: H ARG 70 - HE3 TRP 72 poor 20 100 20 - 3.6-9.3 H GLU 41 - HE3 TRP 72 poor 6 100 23 28 4.3-11.9 7.8/125=20, 730/4.2=9 H ALA 115 - HE3 TRP 72 far 0 93 0 - 8.8-21.8 Violated in 20 structures by 1.36 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 6 assignments used, quality = 0.00: H LEU 84 + HE3 TRP 72 far 5 100 5 - 5.7-10.3 H LEU 84 + HE3 TRP 372 far 2 100 3 - 5.5-85.8 H ARG 108 + HE3 TRP 72 far 2 65 3 - 6.0-24.7 H CYS 49 + HE3 TRP 72 far 0 90 0 - 6.5-16.5 H ARG 78 + HE3 TRP 72 far 0 89 0 - 7.8-15.9 H GLY 106 + HE3 TRP 72 far 0 76 0 - 8.9-26.4 Violated in 20 structures by 3.14 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 1 out of 6 assignments used, quality = 0.40: HA LEU 86 + HZ2 TRP 72 OK 40 76 53 100 3.7-7.1 2.9/191=67, 4.0/3081=55, 1785/198=49, 4.0/193=47...(15) HA3 GLY 39 - HZ2 TRP 72 far 2 100 3 - 5.0-15.8 HA GLU 67 - HZ2 TRP 72 far 2 100 3 - 6.3-12.9 HA LEU 86 - HZ2 TRP 372 far 0 76 0 - 8.0-85.9 HA GLU 76 - HZ2 TRP 72 far 0 83 0 - 8.9-16.3 HA ALA 117 - HZ2 TRP 372 far 0 63 0 - 9.5-69.8 Violated in 20 structures by 1.54 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 9 assignments used, quality = 0.00: HA ALA 43 + HZ2 TRP 72 far 5 92 5 - 3.7-12.0 HA GLU 90 + HZ2 TRP 72 far 4 71 5 - 3.9-11.6 HA2 GLY 39 + HZ2 TRP 72 far 3 100 3 - 4.5-15.0 HA GLU 85 + HZ2 TRP 72 far 2 97 3 - 4.7-10.2 HA GLU 90 + HZ2 TRP 372 far 2 71 3 - 4.2-82.4 HA LEU 68 + HZ2 TRP 72 far 0 100 0 - 6.9-11.8 HA ALA 42 + HZ2 TRP 72 far 0 100 0 - 7.2-14.7 HA GLU 114 + HZ2 TRP 372 far 0 71 0 - 8.3-72.8 HA GLU 85 + HZ2 TRP 372 far 0 97 0 - 8.4-81.9 Violated in 19 structures by 1.71 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 52 + QD PHE 92 OK 87 92 95 100 3.6-11.6 109/2.2=86, 115/3.8=61, 240/153=55, 239/148=51...(16) QE TYR 52 - QD PHE 392 far 5 92 5 - 3.7-47.5 Violated in 15 structures by 0.66 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.6 2.4=100 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 5.3-12.9 HE2 LYS 80 - QD PHE 92 far 0 100 0 - 7.1-19.4 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 9.5-67.6 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 1 out of 7 assignments used, quality = 0.40: HB VAL 88 + QD PHE 92 OK 40 100 43 94 3.4-9.3 2.1/2760=63, 1165/4.5=40, 6.1/3192=29, 7.1/3200=24...(7) QB GLN 107 - QD PHE 92 poor 15 65 23 - 4.3-10.2 HB2 LEU 87 - QD PHE 92 far 2 100 3 - 4.5-11.4 HG3 GLU 60 - QD PHE 92 far 0 63 0 - 7.2-13.8 QB GLN 107 - QD PHE 392 far 0 65 0 - 8.4-47.0 QG GLU 99 - QD PHE 92 far 0 96 0 - 8.7-10.7 HG3 GLU 60 - QD PHE 392 far 0 63 0 - 8.8-69.8 Violated in 18 structures by 1.93 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 16 assignments used, quality = 0.96: HB3 PRO 112 + QD PHE 92 OK 81 100 83 98 1.9-7.2 8266/8215=39, 3751/147=35, 2.3/108=31, 1166/4.5=28...(21) QB ALA 61 + QD PHE 92 OK 63 89 75 95 2.1-11.2 158/2.2=36, 1598/2395=34, 233/140=33, 1595/147=29...(13) HB2 LEU 93 + QD PHE 92 OK 40 83 53 93 3.9-5.7 3.1/149=28, 3.0/3284=23, 3258/148=23, ~3290=22...(17) QB ALA 61 - QD PHE 392 far 4 89 5 - 2.7-41.2 HB3 GLU 113 - QD PHE 392 far 2 99 3 - 4.2-68.5 HB3 PRO 109 - QD PHE 92 far 2 73 3 - 4.8-10.6 HG LEU 118 - QD PHE 92 far 0 73 0 - 5.1-10.6 HG LEU 118 - QD PHE 392 far 0 73 0 - 5.4-62.6 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 6.4-9.7 HB3 ARG 103 - QD PHE 92 far 0 99 0 - 7.8-11.6 HB3 GLU 81 - QD PHE 92 far 0 60 0 - 8.0-18.2 HB3 PRO 109 - QD PHE 392 far 0 73 0 - 8.5-68.1 HG LEU 122 - QD PHE 92 far 0 73 0 - 8.9-15.1 HB2 ARG 74 - QD PHE 92 far 0 97 0 - 9.0-19.6 HB2 LEU 93 - QD PHE 392 far 0 83 0 - 9.3-67.9 HG LEU 122 - QD PHE 392 far 0 73 0 - 9.4-59.7 Violated in 7 structures by 0.08 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 2 out of 7 assignments used, quality = 0.97: QB ALA 115 + QD PHE 92 OK 89 99 93 98 1.8-6.5 1687=70, 1688/2.2=53, 1678/147=29, 1679/148=25...(17) HG LEU 62 + QD PHE 92 OK 71 83 88 98 1.8-10.2 2.1/147=54, 180/2.2=29, ~166=29, 4.3/1852=23...(23) QB ALA 115 - QD PHE 392 far 5 99 5 - 4.1-38.3 HG LEU 62 - QD PHE 392 far 4 83 5 - 3.4-69.1 QB ALA 55 - QD PHE 92 far 0 83 0 - 8.3-14.6 QB ALA 55 - QD PHE 392 far 0 83 0 - 8.8-40.0 Violated in 8 structures by 0.29 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 62 + QD PHE 92 OK 95 100 95 100 1.5-9.0 166/2.2=64, 2308=58, 2361/2395=44, 3238/2.4=40...(33) QD2 LEU 62 - QD PHE 392 far 5 100 5 - 2.5-40.0 QD1 LEU 73 - QD PHE 92 far 0 99 0 - 7.1-12.7 HB3 ARG 44 - QD PHE 92 far 0 99 0 - 9.6-18.8 Violated in 3 structures by 0.26 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 1.5-5.1 165/2.2=70, 2.1/153=55, 3353=50, 182/3.8=41...(31) QD1 LEU 96 - QD PHE 392 far 0 100 0 - 9.5-38.2 Violated in 5 structures by 0.11 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 2 out of 6 assignments used, quality = 0.91: QD1 LEU 65 + QD PHE 92 OK 73 83 90 98 2.0-11.1 2395=52, 2.1/2402=31, 3230/3.7=29, 164/2.2=29...(25) QD2 LEU 93 + QD PHE 92 OK 66 73 100 90 1.9-3.3 3318/148=31, 164/2.2=27, 767/4.6=21, 2.1/3284=20...(16) QD1 LEU 65 - QD PHE 392 far 4 83 5 - 2.7-38.6 QD2 LEU 93 - QD PHE 392 far 0 73 0 - 7.5-40.3 HG LEU 73 - QD PHE 92 far 0 87 0 - 9.4-16.6 Violated in 0 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 3 out of 17 assignments used, quality = 0.94: HB3 LEU 96 + QD PHE 92 OK 68 95 73 99 2.1-5.8 3.1/148=52, 3.1/153=42, ~165=29, ~167=27...(21) QG1 VAL 88 + QD PHE 92 OK 62 100 63 99 3.3-6.4 2262/147=54, 2.1/142=50, 2760=42, 2769/4.5=29...(19) QD1 LEU 93 + QD PHE 92 OK 54 63 90 95 1.8-5.5 2.1/149=39, ~3290=34, 2.1/3284=30, ~164=21...(17) QD1 LEU 118 - QD PHE 92 poor 18 71 25 - 3.6-10.5 QD1 ILE 100 - QD PHE 92 poor 16 65 43 58 3.6-6.7 3472/153=25, 3485/140=21, 3487=13, 6.9/3521=6...(8) QG2 ILE 100 - QD PHE 92 far 5 99 5 - 5.0-8.6 QD2 LEU 118 - QD PHE 92 far 2 99 3 - 5.2-8.7 QD2 LEU 86 - QD PHE 92 far 2 89 3 - 2.8-10.3 QD1 LEU 118 - QD PHE 392 far 0 71 0 - 5.3-35.5 QD1 LEU 93 - QD PHE 392 far 0 63 0 - 6.0-41.3 QD2 LEU 118 - QD PHE 392 far 0 99 0 - 6.3-35.2 QD2 LEU 86 - QD PHE 392 far 0 89 0 - 7.2-35.3 QG1 VAL 77 - QD PHE 392 far 0 100 0 - 7.8-34.8 QG1 VAL 77 - QD PHE 92 far 0 100 0 - 8.6-18.3 QG2 VAL 77 - QD PHE 392 far 0 81 0 - 9.3-32.8 QG2 VAL 77 - QD PHE 92 far 0 81 0 - 9.5-16.6 Violated in 6 structures by 0.05 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.62: QG1 VAL 119 + QD PHE 92 OK 62 65 95 99 3.3-8.7 3973/2.2=54, 3319/148=45, ~3977=42, 3950/147=34...(17) QG1 VAL 119 - QD PHE 392 far 3 65 5 - 3.7-36.5 QD1 LEU 68 - QD PHE 92 far 0 83 0 - 6.6-16.1 QD1 LEU 68 - QD PHE 392 far 0 83 0 - 7.7-36.9 Violated in 7 structures by 0.32 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 15 assignments used, quality = 0.98: HB3 PRO 58 + QD PHE 92 OK 93 98 95 100 2.9-9.9 170/3.8=59, 2175/2.2=52, 8254=51, ~156=50...(22) HB2 PRO 112 + QD PHE 92 OK 67 93 73 99 2.0-6.8 3752/147=52, 1.8/144=40, 2.3/108=40, 3794/2760=38...(19) QB GLN 105 - QD PHE 92 far 7 97 8 - 4.8-9.3 HB2 GLN 101 - QD PHE 92 far 7 65 10 - 5.1-8.0 HG2 PRO 109 - QD PHE 92 far 6 78 8 - 4.6-11.1 HB3 PRO 58 - QD PHE 392 far 5 98 5 - 3.4-65.7 QB GLN 59 - QD PHE 92 far 0 68 0 - 5.9-8.8 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.3-8.7 QB GLU 114 - QD PHE 392 far 0 57 0 - 6.5-46.4 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 6.9-9.4 QB PRO 75 - QD PHE 92 far 0 100 0 - 6.9-16.1 QB GLN 59 - QD PHE 392 far 0 68 0 - 6.9-47.4 HG2 PRO 109 - QD PHE 392 far 0 78 0 - 8.8-66.4 HB2 PRO 112 - QD PHE 392 far 0 93 0 - 9.3-68.1 QB GLN 105 - QD PHE 392 far 0 97 0 - 9.3-50.3 Violated in 5 structures by 0.16 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD PHE 92 OK 99 99 100 100 2.7-5.1 2.1/148=87, 167/2.2=81, 183/3.8=59, ~165=58...(27) Violated in 3 structures by 0.06 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.78: HB2 PHE 92 + QE PHE 92 OK 78 83 100 94 4.4-4.4 4.4=62, 3.0/111=28, 3238/166=26, 429/6.5=19...(11) HD2 ARG 66 - QE PHE 92 far 0 99 0 - 6.0-14.9 HE2 LYS 80 - QE PHE 92 far 0 100 0 - 7.1-20.9 Violated in 20 structures by 0.62 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.55: HD3 PRO 97 + QE PHE 92 OK 55 65 93 92 3.1-6.3 4.8/165=49, 4.8/167=46, 6.4/160=30, 3420/109=27...(8) HD2 ARG 70 - QE PHE 92 far 0 85 0 - 8.9-22.5 QD ARG 74 - QE PHE 92 far 0 93 0 - 9.1-20.7 Violated in 16 structures by 0.59 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 14 assignments used, quality = 0.95: HB2 PRO 58 + QE PHE 92 OK 95 100 95 100 1.7-9.5 168/2.2=83, 2.3/110=64, 2170=62, ~170=57...(26) HG2 GLN 101 - QE PHE 92 far 16 92 18 - 4.5-8.4 HB2 PRO 58 - QE PHE 392 far 5 100 5 - 3.2-67.7 QG GLN 105 - QE PHE 92 far 5 97 5 - 5.2-9.1 HG2 GLU 114 - QE PHE 92 far 2 100 3 - 4.9-8.9 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 6.0-14.4 QG GLN 105 - QE PHE 392 far 0 97 0 - 6.1-51.2 HG2 GLU 81 - QE PHE 92 far 0 63 0 - 6.6-19.0 HG2 GLU 67 - QE PHE 92 far 0 92 0 - 6.7-19.3 HG2 GLU 85 - QE PHE 92 far 0 100 0 - 8.1-13.4 HG2 GLU 60 - QE PHE 392 far 0 89 0 - 8.6-72.0 HG2 GLU 114 - QE PHE 392 far 0 100 0 - 8.7-67.2 HG2 GLU 76 - QE PHE 92 far 0 100 0 - 8.9-22.4 HB2 PRO 98 - QE PHE 92 far 0 97 0 - 9.7-12.2 Violated in 1 structures by 0.26 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 2 out of 19 assignments used, quality = 0.98: HB VAL 119 + QE PHE 92 OK 91 98 93 100 2.8-10.3 2.1/163=82, 2.1/3977=61, ~174=50, ~181=47...(16) HG2 PRO 58 + QE PHE 92 OK 80 87 93 100 3.6-8.8 2.3/156=65, 2.3/2175=47, ~170=46, ~168=46...(21) QB GLN 107 - QE PHE 92 poor 19 83 23 - 4.0-9.9 HG2 PRO 97 - QE PHE 92 far 15 100 15 - 4.8-8.0 QG GLU 54 - QE PHE 92 far 11 92 13 - 5.1-13.6 HB VAL 119 - QE PHE 392 far 5 98 5 - 4.5-64.6 HG2 PRO 58 - QE PHE 392 far 4 87 5 - 4.0-65.9 HG3 GLU 114 - QE PHE 92 far 2 98 3 - 5.0-10.0 HB2 LEU 89 - QE PHE 92 far 2 95 3 - 4.3-9.2 QG GLU 54 - QE PHE 392 far 0 92 0 - 6.9-49.6 HG3 GLU 67 - QE PHE 92 far 0 71 0 - 7.5-19.6 HG3 GLU 76 - QE PHE 92 far 0 100 0 - 7.5-22.5 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 7.6-67.7 HG3 GLU 85 - QE PHE 92 far 0 83 0 - 7.9-13.7 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 8.1-17.8 QB GLN 107 - QE PHE 392 far 0 83 0 - 8.3-48.8 HG3 GLU 114 - QE PHE 392 far 0 98 0 - 9.0-67.8 QG GLU 125 - QE PHE 92 far 0 71 0 - 9.4-15.9 HB2 LEU 89 - QE PHE 392 far 0 95 0 - 9.5-66.5 Violated in 5 structures by 0.26 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 2 out of 17 assignments used, quality = 0.69: QB ALA 61 + QE PHE 92 OK 55 89 65 95 2.1-12.0 233/109=37, 1666=34, 882/187=28, 1605/110=25...(14) HB3 PRO 112 + QE PHE 92 OK 33 100 35 93 2.9-7.8 2.3/111=33, 3751/166=29, 8266/8216=28, 144/2.2=26...(17) HG LEU 118 - QE PHE 92 poor 19 73 33 78 3.3-8.6 171/2.2=27, 4.8/131=21, 1683/1688=17, 1293/130=13...(13) QB ALA 61 - QE PHE 392 far 4 89 5 - 1.9-41.9 HB3 PRO 109 - QE PHE 92 far 4 73 5 - 3.8-11.0 HB2 LEU 93 - QE PHE 92 far 2 83 3 - 4.7-7.7 HG LEU 118 - QE PHE 392 far 2 73 3 - 3.2-64.5 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 5.8-9.3 HB3 GLU 113 - QE PHE 392 far 0 99 0 - 6.1-70.1 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 6.8-10.5 HG LEU 122 - QE PHE 92 far 0 73 0 - 6.9-14.5 HB3 PRO 109 - QE PHE 392 far 0 73 0 - 7.0-70.0 HG LEU 122 - QE PHE 392 far 0 73 0 - 7.4-61.7 HB3 GLU 81 - QE PHE 92 far 0 60 0 - 8.3-19.6 HB2 LEU 93 - QE PHE 392 far 0 83 0 - 9.1-65.8 HB2 ARG 74 - QE PHE 92 far 0 97 0 - 9.4-20.8 HB3 GLU 125 - QE PHE 92 far 0 71 0 - 9.5-17.2 Violated in 15 structures by 0.81 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 2 out of 13 assignments used, quality = 0.93: HB3 PRO 58 + QE PHE 92 OK 87 92 95 100 1.6-10.5 170/2.2=78, 1.8/156=70, 2.3/110=58, ~168=52...(24) HB2 PRO 112 + QE PHE 92 OK 43 99 45 98 3.2-7.7 3752/166=48, 2.3/111=44, 8264/8216=32, 1.8/158=28...(15) HG2 PRO 109 - QE PHE 92 far 11 90 13 - 4.2-11.4 QB GLN 105 - QE PHE 92 far 7 100 8 - 4.7-8.7 HG3 PRO 97 - QE PHE 92 far 5 97 5 - 5.3-8.3 HB3 PRO 58 - QE PHE 392 far 5 92 5 - 2.2-67.6 QB GLU 114 - QE PHE 92 far 0 73 0 - 5.6-8.3 QB GLN 59 - QE PHE 392 far 0 83 0 - 5.7-49.0 QB GLN 59 - QE PHE 92 far 0 83 0 - 5.7-7.6 QB GLU 114 - QE PHE 392 far 0 73 0 - 6.9-48.1 HG2 PRO 109 - QE PHE 392 far 0 90 0 - 7.1-68.3 QB PRO 75 - QE PHE 92 far 0 100 0 - 7.4-17.8 QB GLN 105 - QE PHE 392 far 0 100 0 - 7.5-52.0 Violated in 1 structures by 0.19 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.87: QB ALA 95 + QE PHE 92 OK 87 98 90 98 4.1-5.9 3311/167=46, 1716/5.6=35, 1721/2.2=35, 5.7/165=34...(18) HG2 LYS 80 - QE PHE 92 far 2 100 3 - 5.6-22.2 QG ARG 48 - QE PHE 92 far 0 100 0 - 9.7-14.9 Violated in 20 structures by 0.73 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.86: QB ALA 116 + QE PHE 92 OK 86 90 95 100 2.7-6.0 176/2.2=70, 1657=54, 8208/166=50, 2.9/964=40...(24) QB ALA 116 - QE PHE 392 far 5 90 5 - 2.8-39.8 QG2 THR 56 - QE PHE 392 far 0 83 0 - 5.4-42.2 QG2 THR 56 - QE PHE 92 far 0 83 0 - 5.7-12.3 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.4-9.5 Violated in 14 structures by 0.31 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.95: QG1 VAL 119 + QE PHE 92 OK 95 100 95 100 1.7-8.9 3973=95, 174/2.2=67, 3951/165=47, 2.1/3977=45...(21) QG2 VAL 88 - QE PHE 92 far 7 90 8 - 4.3-9.2 QG1 VAL 119 - QE PHE 392 far 5 100 5 - 1.9-37.9 Violated in 1 structures by 0.27 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 2 out of 6 assignments used, quality = 0.79: QD1 LEU 65 + QE PHE 92 OK 56 92 63 98 3.3-11.4 2395/2.2=54, 2361/166=32, 1712/160=31, ~2402=24...(18) QD2 LEU 93 + QE PHE 92 OK 51 60 95 90 1.8-4.8 149/2.2=32, 3318/165=32, 3290=26, ~3284=19...(16) QD1 LEU 65 - QE PHE 392 far 2 92 3 - 4.7-37.1 QD1 LEU 84 - QE PHE 92 far 0 60 0 - 6.5-13.4 QD2 LEU 93 - QE PHE 392 far 0 60 0 - 6.8-40.1 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 7.0-12.1 Violated in 11 structures by 0.18 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 1.7-4.5 148/2.2=66, 3354=64, 2.1/167=63, 3951/163=59...(27) QD1 LEU 96 - QE PHE 392 far 0 100 0 - 8.6-39.6 Violated in 4 structures by 0.09 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 62 + QE PHE 92 OK 95 100 95 100 1.9-10.1 147/2.2=72, 2309=53, 8208/162=51, 3950/163=48...(33) QD2 LEU 62 - QE PHE 392 far 5 100 5 - 3.8-38.5 QD1 LEU 73 - QE PHE 92 far 0 99 0 - 8.4-13.8 Violated in 5 structures by 0.34 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 1.7-4.0 3349=89, 2.1/165=78, 3949/163=65, 183/2.2=62...(24) 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 10 assignments used, quality = 0.95: HB2 PRO 58 + HZ PHE 92 OK 95 100 95 100 1.6-12.1 1.8/170=73, 156/2.2=54, 2.3/116=49, 2133/174=35...(19) HB2 PRO 58 - HZ PHE 392 far 5 100 5 - 1.7-89.3 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 5.6-9.2 QG GLN 105 - HZ PHE 392 far 0 97 0 - 5.8-68.6 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 6.4-10.7 QG GLN 105 - HZ PHE 92 far 0 97 0 - 7.3-11.5 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 7.9-17.3 HG2 GLU 67 - HZ PHE 92 far 0 92 0 - 8.5-22.8 HG2 GLU 81 - HZ PHE 92 far 0 63 0 - 8.8-22.1 HG2 GLU 85 - HZ PHE 92 far 0 100 0 - 10.0-16.0 Violated in 4 structures by 0.47 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 2 out of 14 assignments used, quality = 0.98: HB VAL 119 + HZ PHE 92 OK 93 98 95 100 2.6-12.6 2.1/174=74, 2.1/181=68, ~163=42, ~3973=41...(18) HG2 PRO 58 + HZ PHE 92 OK 74 87 85 100 3.1-11.4 2.3/170=69, 2.3/168=68, 3.8/116=38, ~156=34...(15) HB VAL 119 - HZ PHE 392 far 5 98 5 - 4.2-85.7 HG2 PRO 58 - HZ PHE 392 far 4 87 5 - 3.9-87.2 HG2 PRO 97 - HZ PHE 92 far 2 100 3 - 5.2-8.4 QG GLU 54 - HZ PHE 92 far 0 92 0 - 5.3-16.0 QB GLN 107 - HZ PHE 92 far 0 83 0 - 5.8-11.8 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 6.6-11.2 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 6.7-11.5 QG GLU 54 - HZ PHE 392 far 0 92 0 - 7.6-68.9 QB GLN 107 - HZ PHE 392 far 0 83 0 - 8.3-68.0 QG GLU 125 - HZ PHE 92 far 0 71 0 - 9.4-17.1 HG3 GLU 67 - HZ PHE 92 far 0 71 0 - 9.4-23.1 HG3 GLU 76 - HZ PHE 92 far 0 100 0 - 9.9-26.0 Violated in 4 structures by 0.36 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 13 assignments used, quality = 0.87: HB3 PRO 58 + HZ PHE 92 OK 87 92 95 100 1.5-13.2 1.8/168=72, 2.3/116=48, 2138/176=39, 159/2.2=39...(20) HB2 PRO 112 - HZ PHE 92 far 10 99 10 - 4.2-9.4 HB3 PRO 58 - HZ PHE 392 far 5 92 5 - 2.3-89.3 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 5.3-9.0 QB GLN 105 - HZ PHE 92 far 0 100 0 - 6.0-10.7 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 6.2-14.1 QB GLN 59 - HZ PHE 392 far 0 83 0 - 6.3-68.1 QB GLN 59 - HZ PHE 92 far 0 83 0 - 6.4-9.4 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.0-9.5 QB GLN 105 - HZ PHE 392 far 0 100 0 - 7.2-69.5 HG2 PRO 109 - HZ PHE 392 far 0 90 0 - 8.0-90.1 QB GLU 114 - HZ PHE 392 far 0 73 0 - 8.3-67.3 QB PRO 75 - HZ PHE 92 far 0 100 0 - 9.6-20.8 Violated in 4 structures by 0.56 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 2 out of 14 assignments used, quality = 0.54: HG LEU 118 + HZ PHE 92 OK 38 73 60 87 3.6-8.8 2.1/3914=21, 7.0/174=21, 7.0/181=20, 2.1/3919=17...(12) HB3 PRO 112 + HZ PHE 92 OK 25 100 28 91 3.4-9.7 8267/8306=49, ~111=28, 158/2.2=27, 144/3.8=26...(12) QB ALA 61 - HZ PHE 92 poor 20 89 23 - 3.6-14.6 HB3 PRO 109 - HZ PHE 92 far 4 73 5 - 5.1-13.7 QB ALA 61 - HZ PHE 392 far 2 89 3 - 3.9-58.5 HG LEU 118 - HZ PHE 392 far 2 73 3 - 4.2-85.7 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 6.1-9.7 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 6.1-10.9 HG LEU 122 - HZ PHE 92 far 0 73 0 - 6.7-15.9 HG LEU 122 - HZ PHE 392 far 0 73 0 - 7.9-82.6 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 8.1-12.4 HB3 GLU 113 - HZ PHE 392 far 0 99 0 - 8.4-89.7 HB3 PRO 109 - HZ PHE 392 far 0 73 0 - 8.6-91.8 HB3 GLU 125 - HZ PHE 92 far 0 71 0 - 9.2-19.0 Violated in 17 structures by 0.96 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.95: QG1 VAL 119 + HZ PHE 92 OK 95 100 95 100 1.6-10.8 163/2.2=64, 2.1/181=61, 3972=40, 3949/183=38...(22) QG1 VAL 119 - HZ PHE 392 far 5 100 5 - 1.7-55.6 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 5.4-11.2 Violated in 1 structures by 0.38 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.86: QB ALA 116 + HZ PHE 92 OK 86 90 95 100 3.3-8.0 162/2.2=67, 2.1/117=53, 2138/170=46, 2132/168=41...(21) QB ALA 116 - HZ PHE 392 far 5 90 5 - 3.2-57.8 QG2 THR 56 - HZ PHE 392 far 0 83 0 - 7.0-60.4 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 7.2-14.7 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.4-11.8 Violated in 15 structures by 0.49 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 115 + HZ PHE 92 OK 97 100 98 99 1.6-5.5 1688/2.2=82, 1687/3.8=56, 4.6/176=46, 1679/182=42...(13) HG LEU 62 + HZ PHE 92 OK 63 92 73 95 3.1-13.4 ~166=49, 180/2.2=41, ~2302=38, ~2309=34...(10) QB ALA 115 - HZ PHE 392 far 2 100 3 - 5.2-57.5 HG LEU 62 - HZ PHE 392 far 0 92 0 - 5.8-88.0 QB ALA 55 - HZ PHE 92 far 0 71 0 - 7.9-17.6 Violated in 1 structures by 0.28 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.98: QB ALA 115 + QE PHE 92 OK 94 100 95 99 1.5-5.4 1688=66, 1687/2.2=51, 1679/165=28, 1678/166=27...(18) HG LEU 62 + QE PHE 92 OK 76 92 88 95 1.9-11.5 2.1/166=48, ~147=29, 145/2.2=27, 884/187=25...(17) QB ALA 115 - QE PHE 392 far 5 100 5 - 3.4-39.7 HG LEU 62 - QE PHE 392 far 2 92 3 - 4.6-68.4 QB ALA 55 - QE PHE 92 far 0 71 0 - 7.4-15.0 QB ALA 55 - QE PHE 392 far 0 71 0 - 8.9-41.5 Violated in 1 structures by 0.24 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.92: QG2 VAL 119 + HZ PHE 92 OK 92 97 95 100 1.6-12.3 2.1/174=75, 3977/2.2=50, ~163=43, ~3973=42...(22) QG2 VAL 119 - HZ PHE 392 far 5 97 5 - 4.1-55.2 HG LEU 65 - HZ PHE 92 far 0 90 0 - 7.7-18.0 HG LEU 65 - HZ PHE 392 far 0 90 0 - 8.7-82.8 QD2 LEU 87 - HZ PHE 92 far 0 99 0 - 9.2-14.4 Violated in 3 structures by 0.45 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 2.3-5.1 165/2.2=85, 2.1/183=79, 3951/174=75, 148/3.8=60...(16) QD1 LEU 96 - HZ PHE 392 far 0 100 0 - 9.1-57.4 Violated in 6 structures by 0.11 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 96 + HZ PHE 92 OK 93 93 100 100 2.0-4.2 2.1/182=67, 167/2.2=66, 3949/174=65, 1753/181=57...(13) Violated in 1 structures by 0.00 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.58: HD2 ARG 44 + HH2 TRP 72 OK 58 81 73 99 3.6-7.7 1.8/200=80, 185/2.5=72, ~186=45, ~199=36...(7) HD3 PRO 75 - HH2 TRP 72 far 9 68 13 - 3.7-12.7 QD ARG 74 - HH2 TRP 72 far 5 98 5 - 3.8-12.6 HD2 ARG 70 - HH2 TRP 72 far 0 73 0 - 6.0-14.2 Violated in 19 structures by 1.01 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.70: HD2 ARG 44 + HZ2 TRP 72 OK 70 83 85 100 3.8-6.6 1.8/186=71, 184/2.5=64, 3.0/199=58, ~200=46...(11) HD3 PRO 75 - HZ2 TRP 72 far 7 71 10 - 3.3-11.9 QD ARG 74 - HZ2 TRP 72 far 2 99 3 - 3.0-12.3 HD2 ARG 70 - HZ2 TRP 72 far 0 71 0 - 6.3-13.6 Violated in 17 structures by 0.70 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.84: HD3 ARG 44 + HZ2 TRP 72 OK 84 100 85 99 2.2-8.2 1.8/185=65, 200/2.5=56, 3.0/199=49, ~184=37...(13) HB2 CYS 69 - HZ2 TRP 72 poor 17 99 38 45 3.5-9.0 253/2.8=12, 3.0/2538=11, 2550=7, 2550/2.5=5...(11) HG2 MET 83 - HZ2 TRP 72 far 2 93 3 - 3.9-9.9 HB3 ASP 37 - HZ2 TRP 72 far 0 57 0 - 6.3-17.7 HB3 PHE 50 - HZ2 TRP 72 far 0 100 0 - 9.2-14.0 HG2 MET 83 - HZ2 TRP 372 far 0 93 0 - 9.6-87.1 Violated in 11 structures by 0.52 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 6 assignments used, quality = 0.00: HB3 CYS 69 + HZ2 TRP 72 poor 17 68 25 - 3.8-10.0 QB GLU 90 + HZ2 TRP 72 far 10 97 10 - 2.9-10.0 QB GLU 90 + HZ2 TRP 372 far 5 97 5 - 2.4-64.6 HG2 GLN 59 + HZ2 TRP 372 far 0 83 0 - 8.2-73.3 HG2 GLU 113 + HZ2 TRP 72 far 0 89 0 - 8.2-16.8 HG2 GLU 113 + HZ2 TRP 372 far 0 89 0 - 8.6-78.9 Violated in 19 structures by 1.85 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 10 assignments used, quality = 0.00: HG2 PRO 40 + HZ2 TRP 72 poor 15 73 20 - 3.1-11.4 HB2 PRO 38 + HZ2 TRP 72 far 2 73 3 - 4.9-17.8 HB2 LEU 89 + HZ2 TRP 72 far 2 71 3 - 1.6-12.7 HB2 LEU 89 + HZ2 TRP 372 far 2 71 3 - 3.5-81.0 HG2 GLU 41 + HZ2 TRP 72 far 2 71 3 - 5.4-14.9 QB GLN 107 + HZ2 TRP 72 far 0 99 0 - 7.2-20.5 HG3 GLU 76 + HZ2 TRP 72 far 0 99 0 - 8.2-16.8 QB GLN 107 + HZ2 TRP 372 far 0 99 0 - 8.4-52.8 HG3 GLU 114 + HZ2 TRP 372 far 0 81 0 - 8.9-74.9 HG3 GLU 114 + HZ2 TRP 72 far 0 81 0 - 9.3-19.8 Violated in 20 structures by 2.16 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 3 out of 16 assignments used, quality = 0.92: HG LEU 86 + HZ2 TRP 72 OK 62 76 83 99 1.8-6.2 2.1/3081=53, 3.0/191=49, 2.1/193=49, 3.7/138=39...(21) HB2 LEU 86 + HZ2 TRP 72 OK 60 87 70 99 1.9-6.5 1.8/191=62, 2.9/138=45, 3.1/3081=45, 3.1/193=40...(21) HG LEU 87 + HZ2 TRP 72 OK 47 68 70 99 1.8-9.2 2.1/192=55, 3.7/121=44, ~204=36, ~205=32...(19) QE MET 83 - HZ2 TRP 72 far 17 98 18 - 3.9-9.4 QB LEU 84 - HZ2 TRP 72 far 8 65 13 - 4.6-10.4 HB3 GLU 41 - HZ2 TRP 72 far 5 95 5 - 4.9-14.6 HG LEU 87 - HZ2 TRP 372 far 3 68 5 - 5.0-88.8 QB LEU 84 - HZ2 TRP 372 far 2 65 3 - 5.0-62.8 HB2 ARG 108 - HZ2 TRP 372 far 0 85 0 - 5.5-75.6 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 6.2-12.1 HB3 ARG 74 - HZ2 TRP 72 far 0 92 0 - 6.3-12.0 HB2 ARG 108 - HZ2 TRP 72 far 0 85 0 - 6.4-20.7 QE MET 83 - HZ2 TRP 372 far 0 98 0 - 6.8-56.8 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 7.0-17.7 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 7.1-12.7 HB2 LEU 86 - HZ2 TRP 372 far 0 87 0 - 8.0-87.2 Violated in 1 structures by 0.01 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.92: HB3 LEU 86 + HZ2 TRP 72 OK 92 100 93 99 2.7-5.5 2.9/138=45, 3.1/3081=44, 3065/198=42, 3.1/193=40...(20) ?HB3 LEU 73 - HZ2 TRP 72 poor 19 84 40 57 2.7-6.8 1781/198=33, 255/2.8=19, 3053/3081=9, 3051/193=8...(6) HB3 LEU 89 - HZ2 TRP 72 far 2 100 3 - 3.2-12.2 HB3 LEU 89 - HZ2 TRP 372 far 2 100 3 - 5.1-80.9 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 6.5-12.9 HB3 LEU 62 - HZ2 TRP 72 far 0 73 0 - 7.2-16.5 HB3 LEU 86 - HZ2 TRP 372 far 0 100 0 - 8.0-88.2 Violated in 17 structures by 0.69 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 2 out of 4 assignments used, quality = 0.90: QD2 LEU 87 + HZ2 TRP 72 OK 87 100 88 99 1.3-6.6 204/2.5=61, 3134/198=50, 847/121=46, ~205=31...(20) ?HB3 LEU 73 + HZ2 TRP 72 OK 28 100 35 79 2.7-6.8 1894/198=40, 215/4.3=22, 204/2.5=20, 1896/1935=18...(7) QD2 LEU 87 - HZ2 TRP 372 far 5 100 5 - 4.5-57.4 HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 7.2-13.6 Violated in 4 structures by 0.15 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 2 out of 12 assignments used, quality = 0.98: QD2 LEU 86 + HZ2 TRP 72 OK 97 99 98 100 1.7-5.0 2.1/3081=60, 3.1/191=53, 4.0/138=42, 3078=35...(21) ?HB3 LEU 73 + HZ2 TRP 72 OK 31 100 48 66 2.7-6.8 224/5.0=41, 259/2.8=35, 2555/2538=5, 8276/186=4 QG2 VAL 77 - HZ2 TRP 72 far 5 97 5 - 3.5-15.0 QG1 VAL 88 - HZ2 TRP 72 far 5 97 5 - 4.5-9.6 QG1 VAL 77 - HZ2 TRP 72 far 2 99 3 - 2.5-15.0 QG1 VAL 88 - HZ2 TRP 372 far 2 97 3 - 5.6-51.7 QQG VAL 104 - HZ2 TRP 72 far 0 73 0 - 6.0-15.5 QD2 LEU 86 - HZ2 TRP 372 far 0 99 0 - 7.8-55.7 QQG VAL 104 - HZ2 TRP 372 far 0 73 0 - 7.8-28.1 QD2 LEU 118 - HZ2 TRP 72 far 0 85 0 - 8.3-19.3 QD1 ILE 100 - HZ2 TRP 72 far 0 90 0 - 8.8-18.8 HB3 LEU 96 - HZ2 TRP 72 far 0 73 0 - 10.0-20.5 Violated in 6 structures by 0.20 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.78: QD1 LEU 86 + HZ2 TRP 72 OK 71 71 100 100 1.9-4.8 2.1/193=53, 3.1/191=51, 3081=47, 3068/198=44...(23) ?HB3 LEU 73 + HZ2 TRP 72 OK 23 92 45 56 2.7-6.8 225/5.0=30, 260/2.8=29, 2650/1853=12 QD1 LEU 86 - HZ2 TRP 372 far 0 71 0 - 8.5-58.0 Violated in 3 structures by 0.04 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HZ2 TRP 72 OK 96 96 100 100 2.3-5.5 2.1/198=90, ~207=56, 206/2.5=44, ~262=42...(31) HB3 ARG 44 + HZ2 TRP 72 OK 85 100 85 100 2.3-8.4 2.9/199=73, 3.6/185=67, 3.6/186=60, ~256=34...(18) ?HB3 LEU 73 - HZ2 TRP 72 poor 17 41 73 58 2.7-6.8 1777/198=21, 261/2.8=9, 226/5.0=8, 210/5.0=7...(11) QD2 LEU 62 - HZ2 TRP 72 far 5 99 5 - 4.6-12.4 QD1 LEU 73 - HZ2 TRP 372 far 0 96 0 - 8.8-56.2 Violated in 1 structures by 0.04 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HZ2 TRP 72 OK 99 99 100 100 1.7-3.6 207/2.5=64, 3068/3081=47, 262/2.8=43, 3134/192=42...(27) QD2 LEU 73 - HZ2 TRP 372 far 0 99 0 - 9.7-56.9 Violated in 0 structures by 0.00 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.82: HG3 ARG 44 + HZ2 TRP 72 OK 82 97 85 99 2.2-7.1 3.0/185=65, 3.0/186=59, 263/2.8=45, ~200=36...(16) Violated in 8 structures by 0.51 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 1 out of 7 assignments used, quality = 0.79: HD3 ARG 44 + HH2 TRP 72 OK 79 100 80 99 2.0-9.1 1.8/184=74, 186/2.5=64, ~185=48, ~199=34...(10) HB2 CYS 69 - HH2 TRP 72 far 15 99 15 - 3.5-9.1 HG2 MET 83 - HH2 TRP 72 far 9 93 10 - 4.2-10.5 HB3 ASP 37 - HH2 TRP 72 far 0 57 0 - 7.5-17.6 HB3 PHE 50 - HH2 TRP 72 far 0 100 0 - 8.4-16.3 HG2 MET 83 - HH2 TRP 372 far 0 93 0 - 9.3-88.7 HB2 CYS 69 - HH2 TRP 372 far 0 99 0 - 10.0-88.5 Violated in 10 structures by 0.71 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 8 assignments used, quality = 0.00: QB GLU 90 + HH2 TRP 72 far 12 100 13 - 2.9-10.2 QB GLU 90 + HH2 TRP 372 far 5 100 5 - 3.8-65.5 HG3 GLN 59 + HH2 TRP 372 far 0 65 0 - 6.2-73.6 HG2 GLN 59 + HH2 TRP 372 far 0 68 0 - 6.8-74.3 HG2 GLU 113 + HH2 TRP 372 far 0 97 0 - 7.4-79.8 HG3 GLN 71 + HH2 TRP 72 far 0 65 0 - 7.7-12.9 HG2 GLU 113 + HH2 TRP 72 far 0 97 0 - 8.8-17.4 HG3 GLN 64 + HH2 TRP 72 far 0 99 0 - 9.8-20.0 Violated in 20 structures by 3.42 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 10 assignments used, quality = 0.00: HG2 PRO 40 + HH2 TRP 72 far 17 100 18 - 3.3-11.8 HB2 LEU 89 + HH2 TRP 72 far 2 100 3 - 3.8-12.5 HB2 LEU 89 + HH2 TRP 372 far 2 100 3 - 4.2-82.0 HG3 GLU 67 + HH2 TRP 72 far 2 93 3 - 5.3-15.6 HG3 GLU 85 + HH2 TRP 72 far 0 98 0 - 6.2-10.7 HB2 PRO 38 + HH2 TRP 72 far 0 100 0 - 7.3-18.3 HG3 GLU 85 + HH2 TRP 372 far 0 98 0 - 7.7-85.4 HG3 GLU 76 + HH2 TRP 72 far 0 90 0 - 8.1-17.1 HG3 GLU 114 + HH2 TRP 372 far 0 100 0 - 8.9-75.8 HG3 GLU 114 + HH2 TRP 72 far 0 100 0 - 9.4-20.7 Violated in 20 structures by 2.11 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 3 out of 17 assignments used, quality = 0.92: HG LEU 86 + HH2 TRP 72 OK 62 76 83 99 2.1-7.2 ~3081=38, 3066/207=34, ~194=32, ~193=32...(18) HB2 LEU 86 + HH2 TRP 72 OK 56 87 65 99 1.7-6.2 ~191=40, 1.8/3072=32, ~138=30, ~3081=29...(20) HG LEU 87 + HH2 TRP 72 OK 53 68 78 100 2.0-8.2 2.1/204=71, 2.1/205=63, 3.7/120=55, ~192=34...(17) QE MET 83 - HH2 TRP 72 far 17 98 18 - 3.0-9.4 QB ARG 48 - HH2 TRP 72 far 10 100 10 - 4.1-13.6 HG LEU 87 - HH2 TRP 372 far 3 68 5 - 4.3-89.8 HB3 ARG 74 - HH2 TRP 72 far 2 92 3 - 4.4-13.2 QB LEU 84 - HH2 TRP 72 far 2 65 3 - 3.4-8.7 QB LEU 84 - HH2 TRP 372 far 2 65 3 - 3.7-63.6 HB2 ARG 108 - HH2 TRP 72 far 0 85 0 - 5.7-21.4 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 5.9-14.2 QE MET 83 - HH2 TRP 372 far 0 98 0 - 6.4-57.5 HG2 ARG 78 - HH2 TRP 72 far 0 93 0 - 6.5-18.2 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 6.7-14.0 HB2 LEU 86 - HH2 TRP 372 far 0 87 0 - 7.0-88.3 HB2 ARG 108 - HH2 TRP 372 far 0 85 0 - 7.9-77.8 HG LEU 86 - HH2 TRP 372 far 0 76 0 - 8.4-89.2 Violated in 0 structures by 0.00 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.73: QD2 LEU 87 + HH2 TRP 72 OK 73 100 75 98 2.4-6.3 3090=58, 2.1/205=39, 847/120=36, 192/2.5=35...(17) ?HB3 LEU 73 - HH2 TRP 72 poor 20 100 30 66 2.9-8.1 1894/207=28, 215/2.4=24, 192/2.5=17, 3116/205=15 QD2 LEU 87 - HH2 TRP 372 far 5 100 5 - 3.6-58.2 HG LEU 65 - HH2 TRP 72 far 0 65 0 - 5.8-15.1 Violated in 15 structures by 0.75 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 2 out of 9 assignments used, quality = 0.94: QD1 LEU 87 + HH2 TRP 72 OK 92 100 93 100 2.2-7.5 2.1/204=67, 3133/207=46, 4.0/120=46, 3094/4.3=38...(21) ?HB3 LEU 73 + HH2 TRP 72 OK 20 95 40 54 2.9-8.1 1932/207=24, 216/2.4=15, 209/4.3=13, 1918/206=12 QD1 LEU 84 - HH2 TRP 72 far 5 100 5 - 2.1-8.8 QD1 LEU 87 - HH2 TRP 372 far 5 100 5 - 3.6-57.2 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 5.7-12.0 QD1 LEU 84 - HH2 TRP 372 far 0 100 0 - 5.8-54.7 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 5.8-12.4 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 5.9-12.8 QD2 LEU 89 - HH2 TRP 372 far 0 100 0 - 6.3-48.9 Violated in 5 structures by 0.19 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 73 + HH2 TRP 72 OK 93 96 98 100 2.7-6.0 2.1/207=82, ~198=51, 217/2.4=50, ~218=48...(27) HB3 ARG 44 + HH2 TRP 72 OK 58 100 60 97 1.9-9.5 3.6/200=60, 3.6/184=58, ~199=39, 195/2.5=28...(13) ?HB3 LEU 73 - HH2 TRP 72 poor 10 41 50 49 2.9-8.1 1777/207=20, 195/2.5=8, 210/4.3=7, 217/2.4=7...(8) QD2 LEU 62 - HH2 TRP 72 far 5 99 5 - 5.2-13.8 QD1 LEU 73 - HH2 TRP 372 far 0 96 0 - 7.6-56.9 QD2 LEU 62 - HH2 TRP 372 far 0 99 0 - 9.2-49.6 Violated in 5 structures by 0.06 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 2.2-4.5 198/2.5=69, 218/2.4=61, 3134/204=54, 3133/205=43...(26) QD2 LEU 73 - HH2 TRP 372 far 0 99 0 - 8.2-57.6 Violated in 6 structures by 0.12 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.54: ?HB3 LEU 73 + HE3 TRP 72 OK 54 100 55 97 1.5-7.1 1894/211=59, 2555/123=46, 753/6.3=41, 1895/210=40...(9) QD2 LEU 68 - HE3 TRP 72 poor 17 90 33 59 2.5-11.5 1633/125=37, 6.3/123=26, 278/8.7=6, 2531/5.7=5 QD1 LEU 93 - HE3 TRP 72 far 7 87 8 - 3.6-16.6 QD1 LEU 118 - HE3 TRP 72 far 0 81 0 - 6.8-21.1 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 6.8-15.6 QD1 LEU 93 - HE3 TRP 372 far 0 87 0 - 9.1-49.2 Violated in 15 structures by 1.49 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 3 out of 9 assignments used, quality = 0.85: HG LEU 73 + HE3 TRP 72 OK 48 60 80 99 2.7-5.8 2.1/211=68, 2.1/210=47, 3.0/208=46, ~218=40...(16) QD1 LEU 87 + HE3 TRP 72 OK 48 76 65 96 1.4-9.1 3133/211=37, 3094=35, 216/2.5=33, 2.1/3089=31...(12) ?HB3 LEU 73 + HE3 TRP 72 OK 45 96 55 84 1.5-7.1 2636/122=24, 216/2.5=23, 1932/211=21, 2634/124=20...(12) QD1 LEU 84 - HE3 TRP 72 far 6 76 8 - 4.8-8.2 QD1 LEU 87 - HE3 TRP 372 far 4 76 5 - 4.8-56.4 QD1 LEU 84 - HE3 TRP 372 far 2 76 3 - 4.7-54.1 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 7.0-13.5 QD2 LEU 89 - HE3 TRP 72 far 0 71 0 - 8.1-14.5 QD2 LEU 89 - HE3 TRP 372 far 0 71 0 - 9.3-48.9 Violated in 2 structures by 0.01 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + HE3 TRP 72 OK 99 99 100 100 1.9-5.6 2.1/211=71, 1925=54, 3.1/208=46, 217/2.5=46...(22) HB3 ARG 44 + HE3 TRP 72 OK 32 99 45 73 2.9-8.4 5.8/125=29, 206/4.3=15, 195/5.0=15, 226/5.1=14...(10) ?HB3 LEU 73 - HE3 TRP 72 poor 14 40 60 58 1.5-7.1 1777/211=19, 755/6.3=9, 283/5.7=8, 1915/1934=7...(13) QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 7.5-14.3 QD1 LEU 73 - HE3 TRP 372 far 0 99 0 - 8.9-56.3 Violated in 11 structures by 0.26 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 2.2-4.8 218/2.5=66, 2.1/210=50, 207/4.3=49, 3.1/208=47...(21) QD2 LEU 73 - HE3 TRP 372 far 0 99 0 - 9.7-56.9 Violated in 9 structures by 0.13 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.76: HB2 TRP 72 + HZ3 TRP 72 OK 76 100 78 98 4.8-5.8 122/2.5=61, 1.8/214=60, ~124=46, 2638/213=34...(13) Violated in 20 structures by 1.14 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.26: HA CYS 69 + HZ3 TRP 72 OK 26 90 30 95 2.0-9.3 123/2.5=73, 2638/212=41, 2637/214=34, 2537/6.6=21...(10) HD3 ARG 108 - HZ3 TRP 72 far 0 95 0 - 6.3-22.4 HD3 ARG 108 - HZ3 TRP 372 far 0 95 0 - 7.7-82.5 Violated in 17 structures by 2.45 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.35: HB3 TRP 72 + HZ3 TRP 72 OK 35 100 35 99 4.8-6.4 1.8/212=79, 124/2.5=72, ~122=49, 2637/213=37...(14) HD3 ARG 78 - HZ3 TRP 72 far 7 99 8 - 5.0-19.8 QB PRO 40 - HZ3 TRP 72 poor 7 57 38 34 3.4-8.3 230/212=14, 1567/6.6=12, 251/5.9=6, 227/6.9=6 HB2 ASP 37 - HZ3 TRP 72 far 0 68 0 - 8.3-14.2 Violated in 20 structures by 1.82 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 2 out of 4 assignments used, quality = 0.82: QD2 LEU 87 + HZ3 TRP 72 OK 72 100 73 99 1.6-6.9 204/2.4=63, 3134/218=48, 3089=48, ~3094=35...(14) ?HB3 LEU 73 + HZ3 TRP 72 OK 37 100 45 83 2.1-8.2 1894/218=46, 1895/217=33, 204/2.4=20, 192/4.3=16...(7) QD2 LEU 87 - HZ3 TRP 372 far 5 100 5 - 3.9-58.3 HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 6.1-16.3 Violated in 11 structures by 0.49 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 3 out of 9 assignments used, quality = 0.87: QD1 LEU 87 + HZ3 TRP 72 OK 67 76 90 98 1.9-7.7 2.1/215=49, 3094/2.5=45, ~204=39, 3133/218=36...(13) HG LEU 73 + HZ3 TRP 72 OK 37 60 63 99 2.3-6.0 2.1/218=66, 2.1/217=45, ~207=41, ~211=39...(21) ?HB3 LEU 73 + HZ3 TRP 72 OK 36 96 48 79 2.1-8.2 209/2.5=28, 2636/212=23, 1932/218=20, 8277/217=17...(9) QD1 LEU 87 - HZ3 TRP 372 far 4 76 5 - 4.3-57.2 QD1 LEU 84 - HZ3 TRP 72 far 2 76 3 - 3.2-8.7 QD1 LEU 84 - HZ3 TRP 372 far 2 76 3 - 4.4-54.8 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 6.1-14.0 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 7.5-13.6 QD2 LEU 89 - HZ3 TRP 372 far 0 71 0 - 8.0-49.1 Violated in 7 structures by 0.12 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 5 assignments used, quality = 0.98: QD1 LEU 73 + HZ3 TRP 72 OK 97 100 98 100 2.6-5.9 2.1/218=76, 210/2.5=50, ~207=49, ~211=47...(25) HB3 ARG 44 + HZ3 TRP 72 OK 27 97 43 65 2.1-8.7 206/2.4=24, 195/4.3=19, 210/2.5=16, 261/5.9=12...(9) ?HB3 LEU 73 - HZ3 TRP 72 poor 10 40 50 52 2.1-8.2 1777/218=20, 210/2.5=9, 195/4.3=6, 206/2.4=6...(11) QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 6.8-14.6 QD1 LEU 73 - HZ3 TRP 372 far 0 100 0 - 7.7-57.0 Violated in 14 structures by 0.27 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 1.7-5.2 207/2.4=70, 211/2.5=66, 2.1/217=51, 198/4.3=48...(23) QD2 LEU 73 - HZ3 TRP 372 far 0 100 0 - 8.2-57.7 Violated in 8 structures by 0.22 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 2.6-3.8 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): 3 out of 4 assignments used, quality = 0.98: HB3 TRP 72 + HD1 TRP 72 OK 93 97 100 96 2.6-3.9 3.9=59, 3.0/50=53, 2633/223=34, 228/5.4=19...(13) QB PRO 40 + HD1 TRP 72 OK 54 89 63 97 1.8-12.2 2.2/221=59, 2.2/51=55, 2.2/222=44, 1567=31...(11) HA ARG 44 + HD1 TRP 72 OK 27 83 40 82 2.5-8.3 3.0/54=37, 4.8/223=27, 3.0/226=19, 5.4/53=12...(10) HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 6.2-19.1 Violated in 2 structures by 0.05 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 1 out of 7 assignments used, quality = 0.22: HG2 PRO 40 + HD1 TRP 72 OK 22 76 33 89 3.3-15.3 1.8/222=54, 3.8/51=40, 2.2/1567=39, 2177/54=19...(7) QB GLN 107 - HD1 TRP 72 far 2 98 3 - 4.2-22.9 HB2 PRO 38 - HD1 TRP 72 far 0 76 0 - 5.5-18.6 HB2 LEU 89 - HD1 TRP 72 far 0 73 0 - 5.5-17.5 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 5.7-16.5 HB2 LEU 89 - HD1 TRP 372 far 0 73 0 - 8.1-79.1 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 8.4-17.2 Violated in 20 structures by 3.03 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 1 out of 9 assignments used, quality = 0.42: HG3 PRO 40 + HD1 TRP 72 OK 42 99 43 99 3.5-16.0 1.8/221=91, 2.2/1567=58, 1546/51=57, 6.4/52=23...(6) HB3 PRO 38 - HD1 TRP 72 far 2 71 3 - 3.8-17.1 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 5.8-11.5 QB GLU 67 - HD1 TRP 72 far 0 89 0 - 6.7-12.1 QB GLN 105 - HD1 TRP 72 far 0 97 0 - 7.0-23.7 HG2 PRO 109 - HD1 TRP 72 far 0 100 0 - 7.1-23.8 HB2 PRO 112 - HD1 TRP 72 far 0 99 0 - 7.7-16.5 QB GLU 85 - HD1 TRP 72 far 0 87 0 - 8.5-11.9 QB GLU 114 - HD1 TRP 72 far 0 98 0 - 9.6-19.4 Violated in 18 structures by 2.40 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 1 out of 8 assignments used, quality = 0.72: QB ALA 43 + HD1 TRP 72 OK 72 95 78 98 1.9-7.2 1651=55, 1632/50=44, 1631/51=36, 3.6/54=31...(15) ?HB3 LEU 73 - HD1 TRP 72 poor 9 45 20 - 4.3-6.4 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 5.6-11.6 QB ALA 95 - HD1 TRP 72 far 0 97 0 - 5.8-21.2 HG2 LYS 80 - HD1 TRP 72 far 0 100 0 - 6.6-16.7 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 6.7-13.6 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 7.5-13.2 HG2 LYS 80 - HD1 TRP 372 far 0 100 0 - 8.8-89.3 Violated in 10 structures by 0.71 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 2 out of 9 assignments used, quality = 0.53: ?HB3 LEU 73 + HD1 TRP 72 OK 41 100 73 57 4.3-6.4 259/2.6=35, 2555/2537=21, 193/5.0=14, 232/5.4=2 QD2 LEU 86 + HD1 TRP 72 OK 20 93 25 87 4.2-8.1 2.1/225=33, 259/2.6=32, 193/5.0=26, ~260=23...(11) QG2 VAL 77 - HD1 TRP 72 far 4 87 5 - 4.1-14.4 QG1 VAL 88 - HD1 TRP 72 far 2 100 3 - 4.9-12.5 QG1 VAL 77 - HD1 TRP 72 far 2 100 3 - 5.6-14.7 QD1 LEU 118 - HD1 TRP 72 far 0 63 0 - 7.9-19.8 QG1 VAL 88 - HD1 TRP 372 far 0 100 0 - 8.4-50.1 HB3 LEU 96 - HD1 TRP 72 far 0 90 0 - 9.3-25.2 QD2 LEU 118 - HD1 TRP 72 far 0 97 0 - 9.8-20.8 Violated in 20 structures by 0.86 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 2 out of 2 assignments used, quality = 0.41: ?HB3 LEU 73 + HD1 TRP 72 OK 26 91 63 46 4.3-6.4 260/2.6=29, 2650/7.3=14, 194/5.0=12 QD1 LEU 86 + HD1 TRP 72 OK 20 97 23 93 2.8-7.8 3068/227=52, 260/2.6=33, 3081/5.0=29, 2.1/224=22...(13) Violated in 19 structures by 0.95 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.85: HB3 ARG 44 + HD1 TRP 72 OK 69 97 73 98 2.9-9.6 3.8/54=51, 5.8/223=34, 5.0/648=30, ~256=27...(19) QD1 LEU 73 + HD1 TRP 72 OK 51 73 70 99 2.5-6.3 2.1/227=70, 3.1/224=40, ~262=34, ~1791=33...(24) ?HB3 LEU 73 - HD1 TRP 72 poor 15 43 73 48 4.3-6.4 1777/227=16, 283/5.4=8, 261/2.6=8, 755/316=5...(12) QD2 LEU 62 - HD1 TRP 72 far 2 85 3 - 5.2-12.8 Violated in 6 structures by 0.12 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 73 + HD1 TRP 72 OK 97 99 98 100 2.1-5.2 1786=55, 262/2.6=51, 3.1/224=42, 198/5.0=40...(22) Violated in 10 structures by 0.25 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.91: HD3 PRO 97 + QE TYR 52 OK 91 96 95 100 2.1-14.6 241/2.2=81, 1.8/3423=54, 2.3/3429=53, 3414/240=52...(21) HD3 PRO 97 - QE TYR 352 far 5 96 5 - 3.2-69.5 HD2 ARG 108 - QE TYR 52 far 0 76 0 - 6.1-18.3 QD ARG 103 - QE TYR 352 far 0 100 0 - 7.2-50.0 QD ARG 103 - QE TYR 52 far 0 100 0 - 8.5-14.2 QD ARG 124 - QE TYR 52 far 0 65 0 - 8.9-14.4 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.5-11.7 Violated in 1 structures by 0.52 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: QB TYR 52 + QE TYR 52 OK 99 100 100 100 3.9-4.0 3.9=73, 2.5/2068=38, 1749/240=37, ~41=36...(22) HB2 ASP 120 - QE TYR 52 far 0 71 0 - 5.1-8.2 Violated in 20 structures by 0.43 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.94: HB2 PRO 58 + QE TYR 52 OK 94 95 100 100 2.0-4.8 2.3/46=77, 2131/238=44, ~42=38, ~245=37...(19) HG2 GLU 60 - QE TYR 52 far 3 100 3 - 3.7-9.0 QG GLN 105 - QE TYR 52 far 0 99 0 - 6.0-11.9 HG2 GLU 114 - QE TYR 52 far 0 90 0 - 8.9-13.6 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 9.3-15.0 QG GLN 105 - QE TYR 352 far 0 99 0 - 9.6-50.2 Violated in 12 structures by 0.31 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 4 out of 11 assignments used, quality = 0.99: QG GLU 54 + QE TYR 52 OK 84 93 93 97 2.9-5.7 243/2.2=59, 2190=51, 3.4/2183=37, 2.1/2193=26...(18) HB VAL 119 + QE TYR 52 OK 74 99 83 91 2.1-5.2 2.1/238=57, ~250=28, 2.1/8240=24, 169/115=15...(12) HG2 PRO 58 + QE TYR 52 OK 58 89 68 96 3.3-4.9 2.3/230=47, 3.8/46=37, 2.3/48=27, 2.3/232=25...(14) HG2 PRO 97 + QE TYR 52 OK 48 99 50 96 3.4-16.8 2.3/228=39, ~241=27, 3429=26, 2.3/3423=26...(19) HG2 PRO 97 - QE TYR 352 far 2 99 3 - 3.5-68.7 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 6.2-11.6 QG GLU 125 - QE TYR 52 far 0 68 0 - 6.6-16.0 QB GLN 107 - QE TYR 52 far 0 81 0 - 8.6-14.1 HB2 LEU 89 - QE TYR 352 far 0 96 0 - 8.7-65.1 HG3 GLU 114 - QE TYR 52 far 0 99 0 - 9.1-14.1 QB GLN 107 - QE TYR 352 far 0 81 0 - 9.8-52.2 Violated in 1 structures by 0.02 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 2 out of 14 assignments used, quality = 0.84: HB3 PRO 58 + QE TYR 52 OK 60 63 98 99 2.2-4.8 2.3/46=64, 1.8/230=59, ~42=29, 3.0/2160=25...(19) QB GLU 54 + QE TYR 52 OK 59 60 100 98 2.4-4.7 2.1/2190=53, 2.5/2183=52, ~243=36, ~2191=27...(17) HB3 PRO 97 - QE TYR 52 poor 20 96 23 93 4.6-17.2 3.0/228=39, 2.3/3429=30, 3.0/3423=27, ~241=24...(14) HB3 PRO 97 - QE TYR 352 far 0 96 0 - 4.9-68.6 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 5.6-10.7 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 5.8-12.5 HG3 GLN 101 - QE TYR 352 far 0 99 0 - 6.3-67.5 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 6.7-16.4 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 6.9-68.4 HB2 GLU 113 - QE TYR 352 far 0 57 0 - 7.1-68.2 QB GLU 99 - QE TYR 352 far 0 100 0 - 7.7-49.8 QB GLU 99 - QE TYR 52 far 0 100 0 - 7.8-15.9 QG PRO 126 - QE TYR 52 far 0 81 0 - 8.0-16.7 HB2 GLU 113 - QE TYR 52 far 0 57 0 - 9.9-12.9 Violated in 8 structures by 0.06 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 1 out of 12 assignments used, quality = 0.81: QB ALA 61 + QE TYR 52 OK 81 96 88 97 2.3-4.0 244/2.2=61, 1664=47, 1605/46=33, 1768/236=24...(15) HG LEU 118 - QE TYR 52 far 0 60 0 - 5.3-9.6 HB3 PRO 112 - QE TYR 52 far 0 100 0 - 5.7-15.6 HG LEU 122 - QE TYR 52 far 0 60 0 - 5.9-9.5 HB3 PRO 109 - QE TYR 52 far 0 85 0 - 6.5-12.9 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 7.3-10.3 HB3 GLU 113 - QE TYR 352 far 0 95 0 - 7.6-68.7 HB3 ARG 103 - QE TYR 352 far 0 97 0 - 7.7-68.1 HB2 LEU 93 - QE TYR 352 far 0 71 0 - 9.0-64.5 HB3 ARG 103 - QE TYR 52 far 0 97 0 - 9.1-14.3 HB3 PRO 112 - QE TYR 352 far 0 100 0 - 9.2-64.1 HB3 GLU 113 - QE TYR 52 far 0 95 0 - 9.7-13.1 Violated in 18 structures by 0.38 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.86: QB ALA 95 + QE TYR 52 OK 69 98 70 100 4.0-13.6 246/2.2=80, 1713/229=60, 3311/240=52, 8166/2068=43...(17) HG12 ILE 100 + QE TYR 52 OK 57 68 85 98 3.4-14.4 2.1/3485=77, ~3486=46, 3469/240=29, 3468/239=27...(12) HG12 ILE 100 - QE TYR 352 far 3 68 5 - 4.0-69.3 QB ALA 95 - QE TYR 352 far 0 98 0 - 5.7-37.2 QG ARG 66 - QE TYR 52 far 0 96 0 - 7.2-11.9 Violated in 10 structures by 0.52 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.85: QB ALA 55 + QE TYR 52 OK 85 100 85 100 3.9-6.6 1601/233=74, 2113/2183=48, 247/2.2=46, 1710/2087=42...(14) QB ALA 115 - QE TYR 52 poor 17 73 23 - 4.0-7.8 QB ALA 115 - QE TYR 352 far 0 73 0 - 6.9-40.9 QB ALA 102 - QE TYR 352 far 0 89 0 - 9.0-42.2 QB ALA 102 - QE TYR 52 far 0 89 0 - 9.2-10.5 Violated in 20 structures by 1.24 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 56 + QE TYR 52 OK 100 100 100 100 2.8-4.5 1768/233=68, 1769=65, 248/2.2=57, 894/871=40...(18) HG3 GLN 91 - QE TYR 52 far 0 100 0 - 8.3-15.9 HG3 GLN 91 - QE TYR 352 far 0 100 0 - 9.0-61.2 Violated in 4 structures by 0.05 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 3 out of 16 assignments used, quality = 0.92: QD1 ILE 100 + QE TYR 52 OK 77 97 83 96 2.4-12.9 3485=61, 3486/2.2=44, 3472/240=42, 2729/4040=22...(10) HB3 LEU 96 + QE TYR 52 OK 43 60 75 95 1.7-12.2 3.1/240=48, 249/2.2=37, 3.1/239=34, 4.8/228=25...(11) QG2 ILE 100 + QE TYR 52 OK 37 98 40 93 3.3-13.9 3465/240=45, 3.0/3485=44, 1609/239=34, ~3486=22...(11) QQG VAL 104 - QE TYR 52 poor 18 85 33 64 4.3-7.6 3592/240=30, 3591/239=29, 3580/109=20, 3579/140=7 QG2 ILE 100 - QE TYR 352 far 5 98 5 - 3.8-39.1 QD1 ILE 100 - QE TYR 352 far 2 97 3 - 1.8-40.7 QQG VAL 104 - QE TYR 352 far 2 85 3 - 3.7-26.8 QD1 LEU 122 - QE TYR 52 far 2 78 3 - 3.5-8.0 HB3 LEU 96 - QE TYR 352 far 2 60 3 - 4.8-69.3 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 5.1-9.5 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 5.2-9.2 QD2 LEU 86 - QE TYR 52 far 0 100 0 - 7.1-15.6 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 7.3-14.4 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 8.6-35.8 QD2 LEU 86 - QE TYR 352 far 0 100 0 - 9.3-32.2 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 9.9-40.0 Violated in 11 structures by 0.47 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 119 + QE TYR 52 OK 98 98 100 100 1.7-3.9 250/2.2=59, 3974=58, 1753/240=44, 2131/230=34...(21) HG LEU 65 - QE TYR 52 far 0 100 0 - 6.7-10.0 QD2 LEU 87 - QE TYR 52 far 0 68 0 - 9.6-14.9 Violated in 2 structures by 0.03 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + QE TYR 52 OK 95 100 95 100 3.5-9.1 2.1/240=92, 251/2.2=78, 1754/238=65, ~252=65...(19) QD1 LEU 96 - QE TYR 352 far 5 100 5 - 3.9-40.2 Violated in 9 structures by 0.29 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QE TYR 52 OK 95 100 95 100 1.6-11.3 252/2.2=73, 3346=62, 1753/238=50, 2.1/239=46...(23) QD2 LEU 96 - QE TYR 352 far 5 100 5 - 1.8-40.0 Violated in 2 structures by 0.40 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.92: HD3 PRO 97 + QD TYR 52 OK 92 99 93 100 2.6-16.4 228/2.2=55, 3414/252=45, 3421=43, 3382/2.1=39...(17) HD3 PRO 97 - QD TYR 352 far 5 99 5 - 3.0-67.5 HD2 ARG 108 - QD TYR 52 far 0 60 0 - 6.9-18.3 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 7.8-9.7 QD ARG 103 - QD TYR 352 far 0 100 0 - 8.5-48.3 QD ARG 103 - QD TYR 52 far 0 100 0 - 9.4-16.1 Violated in 9 structures by 0.86 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.2-2.3 2.1=100 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 7.0-10.1 HB3 TRP 72 - QD TYR 52 far 0 90 0 - 9.1-18.8 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 1 out of 13 assignments used, quality = 0.71: QG GLU 54 + QD TYR 52 OK 71 83 90 96 2.1-5.5 2190/2.2=41, 2191=32, 3.4/2184=30, ~2193=22...(20) HG2 PRO 97 - QD TYR 52 far 13 100 13 - 4.0-18.6 HB VAL 119 - QD TYR 52 far 12 93 13 - 4.0-6.4 HG2 PRO 58 - QD TYR 52 far 4 76 5 - 4.7-6.6 HG2 PRO 97 - QD TYR 352 far 3 100 3 - 3.8-66.7 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 5.6-10.9 HB2 LEU 89 - QD TYR 352 far 0 87 0 - 8.0-67.1 QB GLN 107 - QD TYR 52 far 0 92 0 - 8.3-14.1 QG GLU 125 - QD TYR 52 far 0 83 0 - 8.4-17.8 HG3 GLU 67 - QD TYR 52 far 0 57 0 - 8.6-15.1 HB2 LEU 89 - QD TYR 52 far 0 87 0 - 8.8-13.1 HG3 GLU 114 - QD TYR 52 far 0 93 0 - 9.3-14.4 QB GLN 107 - QD TYR 352 far 0 92 0 - 9.7-50.5 Violated in 19 structures by 0.87 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 11 assignments used, quality = 0.92: QB ALA 61 + QD TYR 52 OK 92 96 100 96 1.5-3.4 233/2.2=56, 1665=48, 266/60=30, 1605/42=25...(15) HB3 PRO 112 - QD TYR 52 far 0 100 0 - 4.5-15.3 HB2 LEU 93 - QD TYR 52 far 0 71 0 - 6.3-11.1 HG LEU 118 - QD TYR 52 far 0 60 0 - 7.2-10.1 HB3 PRO 109 - QD TYR 52 far 0 85 0 - 7.4-12.9 HG LEU 122 - QD TYR 52 far 0 60 0 - 7.6-10.5 HB2 LEU 93 - QD TYR 352 far 0 71 0 - 7.9-66.6 HB3 PRO 112 - QD TYR 352 far 0 100 0 - 8.7-66.1 HB3 GLU 113 - QD TYR 352 far 0 95 0 - 8.7-70.7 HB3 GLU 113 - QD TYR 52 far 0 95 0 - 8.9-13.7 HB3 ARG 103 - QD TYR 352 far 0 97 0 - 9.4-66.1 Violated in 2 structures by 0.05 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 2 out of 16 assignments used, quality = 0.82: HB3 PRO 58 + QD TYR 52 OK 77 89 88 99 2.9-5.6 2.3/42=58, ~230=39, ~46=37, 2140/250=34...(17) HG3 PRO 97 + QD TYR 52 OK 22 99 23 99 3.9-17.4 2.3/241=61, 2.3/3426=31, ~228=30, 3432=30...(17) HB2 PRO 112 - QD TYR 52 far 5 99 5 - 4.4-14.0 HG3 PRO 97 - QD TYR 352 far 2 99 3 - 4.8-65.7 QB GLN 59 - QD TYR 52 far 0 87 0 - 6.4-7.9 QB GLN 105 - QD TYR 52 far 0 100 0 - 6.7-11.6 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 7.0-12.4 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 8.2-66.7 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 8.7-19.1 HG3 PRO 98 - QD TYR 352 far 0 97 0 - 8.8-69.1 QB GLN 59 - QD TYR 352 far 0 87 0 - 9.1-50.4 HG2 PRO 109 - QD TYR 52 far 0 93 0 - 9.1-15.1 QB GLU 67 - QD TYR 52 far 0 57 0 - 9.3-12.0 QB GLU 114 - QD TYR 52 far 0 78 0 - 9.5-11.6 QB GLN 105 - QD TYR 352 far 0 100 0 - 9.7-52.9 QG PRO 126 - QD TYR 52 far 0 73 0 - 9.9-18.4 Violated in 15 structures by 0.38 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.95: QB ALA 95 + QD TYR 52 OK 95 100 95 100 2.5-14.7 1713/2.1=70, 8166/41=55, 1723/60=50, 1727/62=45...(20) QB ALA 95 - QD TYR 352 far 5 100 5 - 3.9-38.9 QG ARG 66 - QD TYR 52 far 0 87 0 - 6.2-11.3 QG ARG 48 - QD TYR 52 far 0 98 0 - 9.7-12.6 Violated in 4 structures by 0.58 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.47: QB ALA 55 + QD TYR 52 OK 47 90 53 100 3.5-6.3 2112/244=68, 3.6/63=56, 2077/2088=51, 235/2.2=50...(11) HB3 LEU 118 - QD TYR 52 far 0 89 0 - 8.4-11.7 QB ALA 102 - QD TYR 52 far 0 100 0 - 8.9-11.1 QB ALA 102 - QD TYR 352 far 0 100 0 - 9.0-42.4 Violated in 20 structures by 1.47 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 56 + QD TYR 52 OK 100 100 100 100 2.4-4.7 236/2.2=78, 1768/244=77, 818/63=55, 2078/2088=50...(16) HB3 LEU 62 - QD TYR 52 poor 11 68 33 49 3.0-8.8 5.6/244=45, 6.7/870=7 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 6.2-16.8 HG3 GLN 91 - QD TYR 352 far 0 98 0 - 7.1-63.3 Violated in 2 structures by 0.03 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 2 out of 13 assignments used, quality = 0.86: HB3 LEU 96 + QD TYR 52 OK 73 78 95 98 1.4-14.0 3.1/252=55, 3.1/251=39, 4.8/241=30, ~240=25...(14) QD1 ILE 100 + QD TYR 52 OK 48 87 60 92 3.8-14.5 3485/2.2=47, 3486=47, 3472/252=43, 2728/241=25...(8) QQG VAL 104 - QD TYR 52 poor 14 68 20 - 4.6-9.0 QG2 ILE 100 - QD TYR 352 far 5 100 5 - 4.6-37.4 HB3 LEU 96 - QD TYR 352 far 4 78 5 - 3.9-70.3 QG2 ILE 100 - QD TYR 52 far 2 100 3 - 4.1-14.8 QD1 ILE 100 - QD TYR 352 far 2 87 3 - 3.1-39.0 QQG VAL 104 - QD TYR 352 far 2 68 3 - 4.5-25.3 QD1 LEU 122 - QD TYR 52 far 2 60 3 - 4.7-8.8 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 6.2-14.7 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 6.6-9.7 QD2 LEU 86 - QD TYR 52 far 0 99 0 - 6.8-14.1 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 8.1-37.5 Violated in 8 structures by 0.56 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.92: QG2 VAL 119 + QD TYR 52 OK 92 98 95 99 3.0-4.9 238/2.2=74, 1753/252=56, 1754/251=37, ~8240=35...(13) HG LEU 65 - QD TYR 52 far 0 100 0 - 6.0-8.6 QD2 LEU 68 - QD TYR 52 far 0 99 0 - 8.3-12.5 QD2 LEU 87 - QD TYR 52 far 0 68 0 - 8.8-14.4 Violated in 12 structures by 0.28 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 2.2-10.5 2.1/252=92, 239/2.2=67, 1754/250=56, ~240=55...(13) QD1 LEU 96 - QD TYR 352 far 5 100 5 - 3.6-40.9 Violated in 7 structures by 0.33 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + QD TYR 52 OK 94 100 95 99 1.6-12.8 240/2.2=57, 1749/2.1=43, 2.1/251=43, 1753/250=39...(14) QD2 LEU 96 - QD TYR 352 far 5 100 5 - 1.9-40.0 Violated in 6 structures by 0.61 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: HA CYS 49 + HE1 HIS 51 far 15 100 15 - 3.5-11.9 Violated in 19 structures by 4.44 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 9 assignments used, quality = 0.00: HA3 GLY 94 + HE1 HIS 51 poor 17 85 20 - 4.6-24.8 HA GLU 54 + HE1 HIS 51 far 9 73 13 - 5.4-14.1 HA ARG 48 + HE1 HIS 51 far 3 65 5 - 5.5-13.9 HD3 PRO 98 + HE1 HIS 51 far 2 63 3 - 6.4-31.5 HD2 PRO 97 + HE1 HIS 51 far 0 97 0 - 6.9-28.5 HD2 PRO 97 + HE1 HIS 351 far 0 97 0 - 7.5-85.7 HA LEU 62 + HE1 HIS 51 far 0 68 0 - 8.9-14.0 HD3 PRO 58 + HE1 HIS 51 far 0 99 0 - 8.9-16.4 HD3 PRO 98 + HE1 HIS 351 far 0 63 0 - 9.5-83.1 Violated in 18 structures by 1.56 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HB2 CYS 49 + HE1 HIS 51 far 9 95 10 - 4.6-13.9 HB2 PHE 92 + HE1 HIS 51 far 0 99 0 - 9.9-25.2 Violated in 20 structures by 4.43 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.69: HB3 HIS 51 + HE1 HIS 51 OK 69 81 100 86 4.7-5.3 5.3=62, 2043/258=37, 784/7.4=23, 8.8/64=14 HB3 CYS 49 - HE1 HIS 51 far 10 96 10 - 4.4-13.2 Violated in 20 structures by 0.37 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.59: QG GLU 53 + HE1 HIS 51 OK 59 90 68 97 2.4-10.2 2.5/259=57, 2.5/260=52, 3.3/64=46, 2092=45...(8) HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 5.4-31.1 QB GLN 71 - HE1 HIS 51 far 0 63 0 - 6.8-20.1 QG GLU 90 - HE1 HIS 51 far 0 60 0 - 8.0-21.3 HB3 GLN 64 - HE1 HIS 51 far 0 63 0 - 8.1-16.5 HG2 PRO 98 - HE1 HIS 351 far 0 85 0 - 9.7-84.2 Violated in 15 structures by 1.77 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.25: HB2 GLU 53 + HE1 HIS 51 OK 25 78 33 97 2.0-12.3 2.5/258=74, 1.8/260=70, 3.0/64=58 QB GLU 54 - HE1 HIS 51 far 10 78 13 - 4.2-13.3 HB3 PRO 98 - HE1 HIS 51 far 0 99 0 - 6.4-29.6 HB3 GLU 60 - HE1 HIS 51 far 0 98 0 - 9.1-17.6 Violated in 17 structures by 3.10 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.42: HB3 GLU 53 + HE1 HIS 51 OK 42 99 43 99 2.3-11.5 1.8/259=84, 2.5/258=80, 3.0/64=65, 2050/5.3=34 QB ARG 48 - HE1 HIS 51 far 0 100 0 - 6.0-13.9 HG LEU 87 - HE1 HIS 51 far 0 68 0 - 9.8-24.4 Violated in 16 structures by 2.44 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.62: HB2 PHE 50 + QE PHE 50 OK 62 63 100 99 4.4-4.5 4.4=99 HB2 PHE 47 - QE PHE 50 far 9 93 10 - 5.3-9.2 Violated in 2 structures by 0.01 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.71: QB TYR 52 + QE PHE 50 OK 71 87 83 100 3.0-6.0 2.1/60=78, 2059/8164=43, 2065=42, 1602/266=42...(14) QB PRO 40 - QE PHE 50 far 0 57 0 - 9.2-16.0 HB3 TRP 72 - QE PHE 50 far 0 100 0 - 9.4-16.0 Violated in 10 structures by 0.53 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.5 4.4=87, 1.8/261=72, 2370/272=52, ~81=44...(12) HB2 CYS 69 - QE PHE 50 far 0 89 0 - 7.4-12.2 HD3 ARG 44 - QE PHE 50 far 0 97 0 - 8.3-16.1 Violated in 20 structures by 0.21 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.93: HB2 GLN 64 + QE PHE 50 OK 93 99 98 97 1.9-5.4 275/2.2=62, 2330/71=42, 1.8/265=40, ~276=32...(11) HB2 LEU 89 - QE PHE 50 far 2 73 3 - 3.8-15.3 QG GLU 54 - QE PHE 50 far 2 68 3 - 5.3-9.1 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 8.1-11.9 HB2 LEU 89 - QE PHE 350 far 0 73 0 - 8.2-70.5 HG2 PRO 97 - QE PHE 350 far 0 99 0 - 8.5-61.1 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 8.9-22.1 HB VAL 119 - QE PHE 50 far 0 83 0 - 8.9-13.0 Violated in 1 structures by 0.07 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 2 out of 8 assignments used, quality = 0.98: HB3 GLN 64 + QE PHE 50 OK 90 98 95 97 1.9-5.1 1.8/264=73, ~275=42, 276/2.2=41, 2332/71=22...(12) QG GLU 53 + QE PHE 50 OK 81 100 88 93 1.9-5.2 2088/60=37, 801/797=30, 2089/2.2=29, 2090=28...(10) QB GLU 67 - QE PHE 50 far 9 63 15 - 4.2-8.1 QG GLU 90 - QE PHE 50 far 2 97 3 - 3.6-12.9 HB2 GLU 60 - QE PHE 50 far 2 73 3 - 5.2-9.2 HB2 LEU 68 - QE PHE 50 far 0 95 0 - 5.6-10.7 QB GLN 71 - QE PHE 50 far 0 98 0 - 7.6-14.5 QB GLU 85 - QE PHE 50 far 0 65 0 - 7.8-14.8 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 6 assignments used, quality = 0.92: QB ALA 61 + QE PHE 50 OK 92 96 98 99 1.7-3.8 2.1/71=57, 1667=56, 277/2.2=55, 244/60=47...(14) QB ARG 46 - QE PHE 50 far 2 85 3 - 4.6-11.4 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 6.2-15.6 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 7.0-13.8 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 9.1-69.5 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 9.7-69.7 Violated in 3 structures by 0.12 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.77: QB ALA 95 + QE PHE 50 OK 77 100 78 100 2.8-16.1 1723=89, 278/2.2=86, 246/60=49, 1712/271=45...(17) QB ALA 95 - QE PHE 350 far 5 100 5 - 3.4-40.4 QG ARG 66 - QE PHE 50 far 0 71 0 - 5.6-8.6 QG ARG 48 - QE PHE 50 far 0 100 0 - 6.2-10.0 QB ALA 43 - QE PHE 50 far 0 99 0 - 7.5-11.5 Violated in 17 structures by 1.63 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + QE PHE 50 far 0 98 0 - 5.7-9.2 QB ALA 42 + QE PHE 50 far 0 100 0 - 9.4-14.5 Violated in 20 structures by 3.22 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.69: QD1 LEU 68 + QE PHE 50 OK 69 100 70 98 2.7-7.6 279/2.2=86, 2511=39, 2009/263=35, 2013/4.4=35...(8) Violated in 19 structures by 1.35 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 2 out of 4 assignments used, quality = 0.94: HG LEU 65 + QE PHE 50 OK 92 100 93 100 3.4-5.2 2.1/271=72, 2.1/272=70, 283/2.2=58, ~281=52...(11) QD2 LEU 68 + QE PHE 50 OK 26 99 28 96 4.0-8.8 2.1/269=74, ~279=54, ~2510=49, 283/2.2=24...(6) QD2 LEU 87 - QE PHE 50 far 0 68 0 - 6.3-13.2 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 7.3-10.6 Violated in 9 structures by 0.23 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 2.0-5.0 284/2.2=79, 2.1/272=68, 1598/266=55, 2.1/270=54...(15) QD2 LEU 89 - QE PHE 50 far 0 85 0 - 6.0-12.8 QD1 LEU 87 - QE PHE 50 far 0 89 0 - 6.1-15.0 QD2 LEU 45 - QE PHE 50 far 0 65 0 - 8.4-11.9 QD2 LEU 89 - QE PHE 350 far 0 85 0 - 8.5-40.7 QD1 LEU 84 - QE PHE 50 far 0 89 0 - 9.4-16.6 Violated in 15 structures by 0.46 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 2.1-4.0 281/2.2=87, 2.1/271=75, 2.1/270=57, ~284=51...(19) Violated in 1 structures by 0.01 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.7 2.5=100 HB2 PHE 47 - QD PHE 50 poor 9 99 23 41 3.3-7.4 2484/279=13, 2359/281=9, 83/2.5=8, ~297=8...(7) QD ARG 46 - QD PHE 50 far 2 68 3 - 4.5-11.4 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 3 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.6 2.5=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 6.4-11.1 HD3 ARG 44 - QD PHE 50 far 0 76 0 - 8.1-14.5 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 7 assignments used, quality = 0.86: HB2 GLN 64 + QD PHE 50 OK 86 100 88 99 2.8-5.8 264/2.2=75, 1.8/276=57, 3.8/80=44, 786/75=35...(11) HG3 GLU 67 - QD PHE 50 far 4 57 8 - 3.9-10.3 HB2 LEU 89 - QD PHE 50 far 2 87 3 - 1.9-15.6 QG GLU 54 - QD PHE 50 far 0 83 0 - 7.3-10.1 HB2 LEU 89 - QD PHE 350 far 0 87 0 - 8.2-68.8 HG2 PRO 97 - QD PHE 350 far 0 100 0 - 9.9-59.7 HG2 PRO 97 - QD PHE 50 far 0 100 0 - 9.9-23.1 Violated in 4 structures by 0.14 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 2 out of 11 assignments used, quality = 0.79: HB3 GLN 64 + QD PHE 50 OK 71 100 73 98 3.2-6.2 1.8/275=70, ~264=47, 3.8/80=39, 265/2.2=33...(12) QG GLU 53 + QD PHE 50 OK 30 90 38 88 3.8-6.1 2090/2.2=36, 2089=33, 1607/277=26, 2048/6.4=20...(10) HB2 LEU 68 - QD PHE 50 poor 15 68 23 - 4.4-9.7 QB GLU 67 - QD PHE 50 far 9 92 10 - 4.7-7.8 QG GLU 90 - QD PHE 50 far 2 100 3 - 4.3-12.1 QB GLN 71 - QD PHE 50 far 0 100 0 - 5.9-13.1 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 7.4-11.2 QB GLU 85 - QD PHE 50 far 0 93 0 - 7.9-14.7 QG GLU 90 - QD PHE 350 far 0 100 0 - 8.7-52.0 QB GLN 59 - QD PHE 50 far 0 65 0 - 9.1-11.0 QB GLN 59 - QD PHE 350 far 0 65 0 - 9.9-45.3 Violated in 9 structures by 0.14 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.90: QB ALA 61 + QD PHE 50 OK 90 96 95 99 3.4-5.2 266/2.2=76, 1598/284=44, ~71=39, ~2258=36...(16) QB ARG 46 - QD PHE 50 far 6 85 8 - 3.9-9.5 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 6.5-14.9 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 8.2-13.8 HB2 LEU 93 - QD PHE 350 far 0 71 0 - 8.5-67.8 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 9.1-68.1 HB3 GLU 113 - QD PHE 50 far 0 95 0 - 9.6-15.2 Violated in 20 structures by 0.55 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.56: QB ALA 95 + QD PHE 50 OK 56 97 60 97 1.7-16.9 1722=43, 267/2.2=40, 1712/284=29, 1711/281=28...(17) QB ALA 95 - QD PHE 350 far 5 97 5 - 2.3-39.0 QG ARG 48 - QD PHE 50 far 2 100 3 - 4.2-8.1 QG ARG 46 - QD PHE 50 far 0 71 0 - 5.4-11.1 QB ALA 43 - QD PHE 50 far 0 95 0 - 6.0-9.9 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.2-13.0 Violated in 16 structures by 1.96 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.69: QD1 LEU 68 + QD PHE 50 OK 69 100 73 95 1.8-6.5 2510=64, 269/2.2=44, 2013/2.5=30, 2009/2.5=28...(11) Violated in 18 structures by 1.07 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 50 OK 100 100 100 100 1.6-2.6 2403=65, 2.1/284=60, 2370/2.5=49, 272/2.2=46...(20) HG2 ARG 44 - QD PHE 50 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 2 out of 4 assignments used, quality = 0.98: HG LEU 65 + QD PHE 50 OK 97 100 98 100 2.7-5.0 2.1/281=70, 2.1/284=65, 270/2.2=41, ~271=32...(16) QD2 LEU 68 + QD PHE 50 OK 40 99 43 96 3.6-7.5 2.1/279=75, ~269=33, ~2013=26, ~2009=25...(10) QD2 LEU 87 - QD PHE 50 far 0 68 0 - 6.1-12.4 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 8.4-11.1 Violated in 11 structures by 0.14 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 1.8-4.3 2.1/281=74, 271/2.2=56, 2396=54, 2.1/283=49...(19) QD2 LEU 89 - QD PHE 50 far 2 85 3 - 4.3-11.7 QD1 LEU 87 - QD PHE 50 far 0 89 0 - 6.6-14.3 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 7.3-10.1 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 8.1-39.6 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 9.2-15.5 QD1 LEU 87 - QD PHE 350 far 0 89 0 - 9.6-38.3 Violated in 15 structures by 0.34 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 2 out of 6 assignments used, quality = 0.81: HA CYS 69 + HZ PHE 47 OK 63 98 65 99 2.1-8.0 2.9/86=69, ~311=51, ~91=48, 2538/2.2=32...(12) HB2 PHE 92 + HZ PHE 47 OK 47 100 50 95 3.5-13.5 1158/85=56, 5.8/288=27, 5.9/87=27, 8286/292=26...(9) HD2 ARG 66 - HZ PHE 47 far 15 87 18 - 2.6-11.3 HB2 PHE 92 - HZ PHE 347 far 5 100 5 - 5.7-86.0 HB2 CYS 49 - HZ PHE 47 far 2 68 3 - 6.0-10.9 HD2 ARG 66 - HZ PHE 347 far 0 87 0 - 9.6-89.3 Violated in 13 structures by 0.46 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + HZ PHE 47 far 17 100 18 - 2.6-11.4 HG2 PRO 112 + HZ PHE 347 far 0 100 0 - 6.8-87.0 Violated in 18 structures by 2.87 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 7 assignments used, quality = 0.91: QB GLN 91 + HZ PHE 47 OK 81 93 93 94 1.5-14.1 2.5/295=50, 3.3/85=39, 2.5/87=31, 314/2.2=30...(11) HB3 LEU 87 + HZ PHE 47 OK 55 98 60 94 2.1-11.4 3.0/296=35, 4.2/321=31, 1.8/290=29, 314/2.2=24...(14) QB GLN 91 - HZ PHE 347 far 5 93 5 - 2.6-70.2 HB3 LEU 87 - HZ PHE 347 far 0 98 0 - 5.4-89.3 HB3 ARG 108 - HZ PHE 347 far 0 97 0 - 7.5-83.6 HB3 ARG 108 - HZ PHE 47 far 0 97 0 - 9.7-21.2 Violated in 2 structures by 0.41 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.84: HB VAL 88 + HZ PHE 47 OK 64 85 75 100 1.9-12.4 2.1/294=77, 2.1/293=77, 3.0/88=71, ~316=45...(15) HB2 LEU 87 + HZ PHE 47 OK 56 92 63 97 1.9-11.4 3.0/296=43, 4.2/321=40, 1.8/288=35, 5.8/88=30...(15) HB2 LEU 87 - HZ PHE 347 far 5 92 5 - 4.5-89.4 HB VAL 88 - HZ PHE 347 far 4 85 5 - 4.1-87.5 Violated in 8 structures by 0.58 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.92: QD2 LEU 65 + HZ PHE 47 OK 92 100 93 100 2.3-6.0 2405/2.2=80, 2404/3.8=58, 2.1/292=49, 3140/88=41...(17) HG2 ARG 44 - HZ PHE 47 far 12 100 13 - 3.7-12.2 Violated in 11 structures by 0.47 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 9 assignments used, quality = 0.89: QD1 LEU 65 + HZ PHE 47 OK 81 98 83 100 1.7-6.1 2.1/291=68, ~2405=47, 2398/3.8=47, 318/2.2=47...(18) QD1 LEU 87 + HZ PHE 47 OK 45 76 60 98 3.0-10.0 2.1/296=51, 5.0/321=33, 318/2.2=27, 3.1/290=27...(19) QD2 LEU 89 - HZ PHE 47 far 5 71 8 - 4.7-9.4 QD1 LEU 84 - HZ PHE 47 far 2 76 3 - 5.3-11.2 QD2 LEU 89 - HZ PHE 347 far 2 71 3 - 4.2-54.1 QD1 LEU 87 - HZ PHE 347 far 0 76 0 - 5.8-57.3 HG LEU 73 - HZ PHE 47 far 0 60 0 - 6.4-10.4 QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 7.6-59.1 Violated in 5 structures by 0.16 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 1 out of 8 assignments used, quality = 0.66: QG1 VAL 88 + HZ PHE 47 OK 66 76 88 100 1.8-8.7 2.1/294=70, 3.2/88=60, ~316=39, 8203=39...(20) QG1 VAL 88 - HZ PHE 347 far 4 76 5 - 4.6-56.9 QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 5.4-11.0 QG1 VAL 77 - HZ PHE 47 far 0 65 0 - 5.7-16.3 QD1 LEU 93 - HZ PHE 347 far 0 100 0 - 5.8-54.3 HB3 LEU 96 - HZ PHE 47 far 0 97 0 - 8.1-20.2 QD1 LEU 118 - HZ PHE 47 far 0 100 0 - 9.8-14.3 Violated in 11 structures by 0.86 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.78: QG2 VAL 88 + HZ PHE 47 OK 78 92 85 100 1.6-8.8 2.1/293=68, 3.2/88=60, 8237/3.8=44, 4.0/321=35...(19) QG2 VAL 88 - HZ PHE 347 far 2 92 3 - 4.5-57.8 Violated in 9 structures by 0.78 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 7 assignments used, quality = 0.52: HG3 GLN 91 + HZ PHE 47 OK 52 63 90 92 2.3-18.1 2.5/288=47, 1155/85=41, 3.9/87=33, 3216/291=30...(8) HB3 LEU 62 - HZ PHE 47 far 10 99 10 - 5.1-10.8 HG3 GLN 91 - HZ PHE 347 far 3 63 5 - 4.9-90.7 HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 5.9-10.6 HB3 LEU 89 - HZ PHE 347 far 0 68 0 - 6.1-88.0 HB3 LEU 62 - HZ PHE 347 far 0 99 0 - 9.7-84.3 Violated in 13 structures by 1.07 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 2 out of 12 assignments used, quality = 0.55: HG LEU 87 + HZ PHE 47 OK 44 99 48 92 1.5-10.0 5.5/321=25, 3.0/290=25, 3.0/288=25, 2.1/292=23...(15) HG3 PRO 112 + HZ PHE 47 OK 21 83 33 78 1.7-12.9 ~313=38, 3778/294=34, 3777/293=30, 3776/292=13 QB ARG 48 - HZ PHE 47 far 11 85 13 - 4.4-8.9 HG LEU 86 - HZ PHE 47 far 5 100 5 - 5.1-12.2 HG LEU 84 - HZ PHE 47 far 2 89 3 - 4.7-14.9 HG LEU 87 - HZ PHE 347 far 0 99 0 - 6.3-91.1 HG LEU 84 - HZ PHE 347 far 0 89 0 - 7.4-89.6 QE MET 83 - HZ PHE 47 far 0 63 0 - 7.4-12.4 HG3 PRO 112 - HZ PHE 347 far 0 83 0 - 8.4-87.8 QE MET 83 - HZ PHE 347 far 0 63 0 - 8.9-57.5 HB3 ARG 74 - HZ PHE 47 far 0 100 0 - 9.0-15.2 HB3 GLU 41 - HZ PHE 47 far 0 99 0 - 9.8-17.4 Violated in 15 structures by 1.10 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.8 2.4=100 HB2 PHE 50 + QD PHE 47 OK 51 81 83 77 2.4-6.3 2014/2404=29, 2013/306=19, ~312=14, 309/2.2=11...(13) QD ARG 46 - QD PHE 47 far 7 68 10 - 4.1-7.6 HD2 ARG 108 - QD PHE 347 far 0 98 0 - 6.4-65.0 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 6 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.7 2.4=100 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 5.3-14.9 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 5.6-9.5 HB3 PHE 92 - QD PHE 347 far 0 100 0 - 7.5-64.4 HD3 ARG 66 - QD PHE 347 far 0 97 0 - 9.4-64.8 HD2 ARG 78 - QD PHE 47 far 0 93 0 - 9.9-17.9 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 3 assignments used, quality = 0.00: QB TYR 52 + QD PHE 47 far 0 93 0 - 7.0-9.2 HB2 ASP 37 + QD PHE 47 far 0 99 0 - 8.4-15.5 HD3 ARG 78 + QD PHE 47 far 0 68 0 - 9.4-18.7 Violated in 20 structures by 3.60 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + QD PHE 47 far 5 100 5 - 4.7-11.9 HG2 PRO 112 + QD PHE 347 far 0 100 0 - 8.5-63.4 Violated in 20 structures by 3.69 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.99: HB2 LEU 68 + QD PHE 47 OK 99 99 100 99 1.7-4.7 3.1/306=55, 1.8/2523=49, 2519=47, 3.1/2530=42...(17) QB GLN 71 - QD PHE 47 far 5 63 8 - 3.9-8.0 QG GLU 90 - QD PHE 347 far 3 60 5 - 3.4-50.9 QG GLU 90 - QD PHE 47 far 2 60 3 - 5.0-10.8 HB3 GLN 64 - QD PHE 47 far 0 63 0 - 5.4-10.4 HG3 MET 83 - QD PHE 47 far 0 85 0 - 8.0-14.1 HB VAL 77 - QD PHE 47 far 0 76 0 - 8.3-19.4 QG GLU 53 - QD PHE 47 far 0 90 0 - 8.3-12.0 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 8.8-12.4 HG3 MET 83 - QD PHE 347 far 0 85 0 - 9.7-70.2 Violated in 5 structures by 0.13 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 7 assignments used, quality = 0.80: HB3 LEU 65 + QD PHE 47 OK 80 97 83 100 2.3-6.1 315/2.2=77, 3.1/2404=68, 3.1/2398=60, 3.0/2386=56...(20) HB3 LEU 89 - QD PHE 47 far 2 99 3 - 4.5-12.5 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 7.1-10.0 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 7.2-10.4 HB3 LEU 89 - QD PHE 347 far 0 99 0 - 8.5-65.5 HB3 LEU 86 - QD PHE 347 far 0 100 0 - 9.7-70.4 Violated in 5 structures by 0.32 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 65 + QD PHE 47 OK 97 100 98 100 1.7-4.3 2404=88, 2405/2.2=61, 2.1/2398=51, 3.1/302=42...(21) HG2 ARG 44 - QD PHE 47 poor 12 100 28 45 2.9-8.4 3.0/1837=25, 319/2.2=8, 6.3/103=8, ~3237=5...(7) Violated in 5 structures by 0.14 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 47 OK 100 100 100 100 2.8-4.8 2398=82, 2.1/2404=76, 3.1/302=52, ~2405=45...(20) QD1 LEU 87 + QD PHE 47 OK 42 89 60 80 1.8-10.2 318/2.2=26, ~3090=18, 6.6/3165=17, 292/3.8=17...(10) QD2 LEU 45 - QD PHE 47 poor 15 65 23 - 4.8-7.5 QD1 LEU 84 - QD PHE 47 far 2 89 3 - 5.0-10.4 QD1 LEU 87 - QD PHE 347 far 2 89 3 - 5.0-40.6 QD2 LEU 89 - QD PHE 47 far 2 85 3 - 3.5-10.7 QD2 LEU 89 - QD PHE 347 far 0 85 0 - 6.7-36.0 QD1 LEU 84 - QD PHE 347 far 0 89 0 - 6.9-39.3 Violated in 8 structures by 0.13 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + QD PHE 47 OK 100 100 100 100 1.6-4.8 2.1/306=70, 2530=57, 3.1/301=56, 2508/2.4=50...(25) HG LEU 65 + QD PHE 47 OK 73 98 75 100 2.3-7.2 2.1/2404=69, 2.1/2398=58, 3.0/302=49, 317/2.2=41...(16) Violated in 9 structures by 0.16 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 1.7-3.9 3.1/301=55, 2.1/2530=51, 3.1/2523=40, 1975/101=39...(22) QG1 VAL 119 - QD PHE 47 far 0 71 0 - 9.8-11.5 Violated in 4 structures by 0.05 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 2 93 3 - 4.6-8.7 QB ALA 63 + QD PHE 47 far 0 63 0 - 7.6-10.5 QG ARG 74 + QD PHE 47 far 0 98 0 - 7.8-11.7 QB ALA 63 + QD PHE 347 far 0 63 0 - 8.6-36.1 Violated in 20 structures by 2.14 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 2 out of 7 assignments used, quality = 0.95: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.4=100 HB3 PHE 92 + QE PHE 47 OK 73 100 78 94 3.2-13.0 4.7/441=41, 4.0/425=39, 2360/2405=27, 3233/318=24...(14) HD3 ARG 66 - QE PHE 47 poor 17 89 25 78 3.6-10.2 2.5/2432=20, 8.2/315=16, 3.2/2437=15, 8.8/2405=13...(13) HB3 PHE 92 - QE PHE 347 far 2 100 3 - 5.7-65.7 HB2 CYS 49 - QE PHE 47 far 2 68 3 - 3.7-9.2 HD2 ARG 78 - QE PHE 47 far 0 99 0 - 8.7-16.9 HD3 ARG 66 - QE PHE 347 far 0 89 0 - 8.7-66.7 Violated in 0 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.95: HB2 PHE 47 + QE PHE 47 OK 93 93 100 100 4.4-4.5 4.4=98, ~101=45, 674/6.5=29, 6.2/1994=26...(12) HB2 PHE 50 + QE PHE 47 OK 28 63 55 81 2.7-7.3 2014/2405=34, 1.8/312=32, 297/2.2=29, 8.2/1994=15...(8) HD2 ARG 108 - QE PHE 347 far 2 90 3 - 4.5-66.1 HD2 ARG 108 - QE PHE 47 far 0 90 0 - 9.1-18.1 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 2 assignments used, quality = 0.00: QB TYR 52 + QE PHE 47 far 8 65 13 - 5.7-9.1 HB2 ASP 37 + QE PHE 47 far 0 85 0 - 8.7-17.1 Violated in 20 structures by 2.31 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.89: HB3 CYS 69 + QE PHE 47 OK 89 93 98 98 1.8-5.2 986/91=46, 2542/2.2=41, 1.8/312=40, ~2547=35...(18) HG2 PRO 112 - QE PHE 47 far 14 93 15 - 2.5-10.5 HG2 PRO 112 - QE PHE 347 far 0 93 0 - 6.5-65.5 Violated in 11 structures by 0.39 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.99: HB2 CYS 69 + QE PHE 47 OK 97 100 98 100 2.0-5.1 1.8/311=78, 2547/2.2=50, 984/91=48, ~2542=36...(19) HB3 PHE 50 + QE PHE 47 OK 65 92 90 78 3.0-5.9 2370/2405=49, ~297=18, 2010/2397=18, 1.8/309=15...(7) HD3 ARG 44 - QE PHE 47 poor 14 98 25 57 3.4-10.6 ~1837=32, 5.2/1843=11, 1833=9, 3.0/319=8...(8) HG2 MET 83 - QE PHE 47 far 0 100 0 - 7.5-13.3 Violated in 6 structures by 0.07 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 1 out of 10 assignments used, quality = 0.22: HB3 PRO 112 + QE PHE 47 OK 22 100 33 68 3.7-10.0 1166/425=25, 3796/2762=24, 3751/2310=16, 3795/318=14...(7) QB ARG 46 - QE PHE 47 far 2 95 3 - 4.9-7.5 QB ALA 61 - QE PHE 47 far 0 87 0 - 5.7-8.3 HB2 ARG 74 - QE PHE 47 far 0 97 0 - 5.9-14.3 HB3 PRO 112 - QE PHE 347 far 0 100 0 - 5.9-65.2 HB2 LEU 93 - QE PHE 347 far 0 85 0 - 6.4-64.7 HB2 LEU 93 - QE PHE 47 far 0 85 0 - 6.4-13.3 HB3 PRO 109 - QE PHE 47 far 0 71 0 - 7.3-14.9 HB3 GLU 113 - QE PHE 47 far 0 99 0 - 7.5-15.5 HB3 GLU 81 - QE PHE 47 far 0 63 0 - 8.9-17.5 Violated in 19 structures by 2.26 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 8 assignments used, quality = 0.98: QB GLN 91 + QE PHE 47 OK 93 100 95 98 1.3-13.1 288/2.2=38, 3217/2405=34, ~295=34, 2.5/93=29...(16) HB3 LEU 87 + QE PHE 47 OK 74 100 83 90 1.9-11.0 288/2.2=26, 5.8/95=25, ~296=22, 3.1/318=21...(13) QB GLN 91 - QE PHE 347 far 5 100 5 - 2.0-51.0 HB3 LEU 87 - QE PHE 347 far 2 100 3 - 5.2-68.8 HB3 ARG 108 - QE PHE 347 far 0 73 0 - 7.0-63.0 HB3 MET 83 - QE PHE 47 far 0 78 0 - 8.0-11.3 HB3 ARG 108 - QE PHE 47 far 0 73 0 - 9.6-19.9 Violated in 1 structures by 0.35 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.92: HB3 LEU 65 + QE PHE 47 OK 92 97 95 100 1.3-6.0 302/2.2=63, 3.1/2405=61, 3.0/317=43, 3.1/318=37...(24) HB3 LEU 62 - QE PHE 47 far 0 71 0 - 5.6-9.7 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 5.8-10.5 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 6.3-9.5 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 6.4-66.8 HB3 LEU 86 - QE PHE 347 far 0 100 0 - 8.3-70.0 HB3 LEU 62 - QE PHE 347 far 0 71 0 - 9.1-63.5 Violated in 4 structures by 0.20 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.90: QG2 VAL 88 + QE PHE 47 OK 90 97 93 100 1.7-8.3 8237/2.2=73, 3.2/95=54, 3164=47, ~293=43...(29) QG2 VAL 88 - QE PHE 347 far 5 97 5 - 3.8-39.7 QG1 VAL 119 - QE PHE 47 far 0 99 0 - 8.0-10.3 Violated in 3 structures by 0.49 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.83: HG LEU 65 + QE PHE 47 OK 74 78 95 100 1.5-7.0 2.1/2405=69, 3.0/315=53, 2.1/318=42, ~2404=41...(19) QD2 LEU 68 + QE PHE 47 OK 33 95 35 100 2.2-6.6 2530/2.2=47, ~306=41, 2535/91=35, 2508/4.4=31...(26) QD1 LEU 93 - QE PHE 47 far 0 81 0 - 5.5-10.1 QD1 LEU 93 - QE PHE 347 far 0 81 0 - 6.1-37.1 QG2 VAL 119 - QE PHE 47 far 0 63 0 - 9.1-11.8 QD1 LEU 118 - QE PHE 47 far 0 73 0 - 9.7-13.1 Violated in 10 structures by 0.30 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 9 assignments used, quality = 0.99: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 1.6-4.3 2.1/2405=72, 2398/2.2=60, 3.1/315=54, 2397=51...(28) QD1 LEU 87 + QE PHE 47 OK 58 76 80 95 1.9-9.4 ~296=28, 3.1/314=25, 292/2.2=23, 6.3/95=22...(23) QD1 LEU 84 - QE PHE 47 far 13 76 18 - 4.0-10.1 QD2 LEU 89 - QE PHE 47 far 5 71 8 - 5.1-9.1 QD1 LEU 87 - QE PHE 347 far 2 76 3 - 4.9-40.2 QD2 LEU 89 - QE PHE 347 far 2 71 3 - 4.9-36.8 HG LEU 73 - QE PHE 47 far 0 60 0 - 5.7-9.3 QD1 LEU 84 - QE PHE 347 far 0 76 0 - 6.8-40.9 Violated in 1 structures by 0.01 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 65 + QE PHE 47 OK 97 100 98 100 1.8-4.6 2405=91, 2404/2.2=66, 291/2.2=55, 3.1/315=48...(29) HG2 ARG 44 - QE PHE 47 poor 13 100 33 41 2.8-10.1 ~1837=20, 4.0/1843=11, 303/2.2=8, 3.0/1833=6 Violated in 3 structures by 0.08 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.98: H HIS 51 + HD2 HIS 51 OK 98 100 100 98 2.7-5.3 784/4.0=62, 782/4.0=60, 142=50, 796/69=41...(12) H THR 56 - HD2 HIS 51 far 0 100 0 - 6.8-12.8 H GLU 90 - HD2 HIS 51 far 0 65 0 - 9.1-21.4 H ALA 63 - HD2 HIS 51 far 0 99 0 - 9.6-14.2 Violated in 7 structures by 0.15 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.87: H VAL 88 + HZ PHE 47 OK 87 99 88 100 2.8-10.3 3.0/88=84, 4.0/294=63, 4.0/293=63, ~95=45...(18) H VAL 88 - HZ PHE 347 far 5 99 5 - 4.8-90.7 H GLU 113 - HZ PHE 47 far 4 73 5 - 5.7-14.1 H GLU 113 - HZ PHE 347 far 0 73 0 - 9.8-85.0 Violated in 6 structures by 0.57 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 1.9-3.9 4.3=100 Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 2 out of 3 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 OK 73 97 100 75 4.3-4.3 4.3=35, 211/207=22, 119/2.5=19, ~119=9...(11) HZ3 TRP 72 - HH2 TRP 372 far 0 100 0 - 9.5-92.2 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 6.3-14.3 HH2 TRP 72 - HZ3 TRP 372 far 0 100 0 - 9.5-92.2 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 3.50 A): 2 out of 4 assignments used, quality = 0.96: HH2 TRP 72 + HE3 TRP 72 OK 88 97 100 91 4.3-4.3 4.3=55, 207/211=31, 2.5/119=30, 205/3094=15...(11) HZ2 TRP 72 + HE3 TRP 72 OK 67 78 100 86 5.0-5.0 119=35, 2.5/323=30, 198/211=26, 119/2.5=22...(11) QE PHE 47 - HE3 TRP 72 far 7 87 8 - 3.6-10.9 H GLU 67 - HE3 TRP 72 far 0 100 0 - 7.4-13.1 Violated in 20 structures by 0.54 A. Peak 24 from fc12no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 29 from fc12no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 55 from fc12no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 92 from fc12no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 98 from fc12no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 111 from fc12no.peaks (1.28, 4.25, 63.14 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 3.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 120 from fc12no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 131 from fc12no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 133 from fc12no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 87 87 - 100 Peak 134 from fc12no.peaks (2.12, 4.22, 59.32 ppm; 4.09 A): 4 out of 20 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLU 67 + HA GLU 67 OK 92 92 100 100 2.1-2.5 2.5=100 QB GLN 59 + HA GLU 60 OK 89 90 100 99 3.7-4.1 2212/3.0=64, 5.1=52, ~2220=32, ~2224=31...(14) QB GLN 71 + HA GLU 67 OK 39 81 53 93 3.0-9.6 3.1/2481=50, ~2482=29, ~2253=29, 5.9/196=23...(12) HB3 GLN 64 - HA GLU 60 far 14 92 15 - 4.6-8.0 HG3 PRO 40 - HA GLU 67 far 2 81 3 - 4.1-17.8 QG GLU 53 - HA GLU 60 far 0 65 0 - 5.6-9.8 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 5.6-16.0 QG GLU 90 - HA GLU 67 far 0 82 0 - 5.7-15.4 QB GLU 85 - HA GLU 367 far 0 92 0 - 6.1-69.2 HB2 PRO 112 - HA GLU 67 far 0 53 0 - 6.4-18.4 QB GLU 85 - HA GLU 67 far 0 92 0 - 6.4-14.2 HG3 MET 83 - HA GLU 67 far 0 62 0 - 6.6-15.3 HB3 GLN 64 - HA GLU 67 far 0 81 0 - 6.7-9.4 QB GLU 67 - HA GLU 60 far 0 100 0 - 6.8-12.0 QG GLU 90 - HA GLU 60 far 0 93 0 - 7.7-18.3 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 8.3-89.1 QB GLU 85 - HA GLU 60 far 0 100 0 - 8.4-19.4 QB GLN 59 - HA GLU 67 far 0 79 0 - 9.6-13.9 QB GLU 114 - HA GLU 67 far 0 85 0 - 9.7-16.1 Violated in 0 structures by 0.00 A. Peak 135 from fc12no.peaks (2.41, 4.22, 59.32 ppm; 4.01 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-3.9 3.7=100 HG2 GLU 85 - HA GLU 367 far 2 79 3 - 5.0-91.5 HB2 PRO 58 - HA GLU 60 far 0 94 0 - 7.2-8.7 HG2 GLU 81 - HA GLU 67 far 0 86 0 - 8.0-19.7 HG2 GLU 85 - HA GLU 67 far 0 79 0 - 8.1-18.2 HG2 GLU 76 - HA GLU 67 far 0 73 0 - 8.7-19.5 HG2 GLU 114 - HA GLU 67 far 0 79 0 - 8.8-18.8 Violated in 0 structures by 0.00 A. Peak 137 from fc12no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 206 from fc12no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 210 from fc12no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 248 from fc12no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 269 from fc12no.peaks (0.88, 2.19, 34.56 ppm; 4.02 A): 2 out of 9 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 7 100 8 - 2.6-13.9 ?HB3 LEU 73 - HB VAL 77 far 2 100 3 - 2.3-13.4 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 7.1-53.4 QD2 LEU 118 - HB VAL 77 far 0 60 0 - 7.2-23.7 QG1 VAL 88 - HB VAL 377 far 0 81 0 - 7.4-52.6 QG1 VAL 88 - HB VAL 77 far 0 81 0 - 8.0-14.8 QQG VAL 104 - HB VAL 77 far 0 93 0 - 8.9-21.0 Violated in 0 structures by 0.00 A. Peak 281 from fc12no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 296 from fc12no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from fc12no.peaks (1.94, 2.01, 29.28 ppm; 3.87 A): 2 out of 27 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 113 - HB2 GLU 81 far 12 81 15 - 3.6-17.7 HB3 GLU 81 - HB2 GLU 113 far 7 67 10 - 1.7-18.1 HB3 GLU 81 - HB2 GLU 381 far 5 100 5 - 3.2-94.7 HB2 ARG 74 - HB2 GLU 81 far 4 87 5 - 3.8-17.4 HB2 LEU 93 - HB2 GLU 413 far 2 63 3 - 3.2-87.1 HB2 ARG 74 - HB2 GLU 113 far 0 52 0 - 6.2-19.5 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 6.4-14.5 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 6.6-11.0 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 6.8-14.1 HB2 LEU 93 - HB2 GLU 81 far 0 98 0 - 7.3-20.6 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 7.4-12.7 HB3 GLU 113 - HB2 GLU 381 far 0 81 0 - 7.8-90.1 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 8.1-85.8 HB3 GLU 81 - HB2 GLU 413 far 0 67 0 - 8.4-88.6 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 8.4-89.5 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 8.7-85.9 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 8.7-92.5 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 8.9-15.2 HB2 ARG 74 - HB2 GLU 381 far 0 87 0 - 9.0-83.3 HB2 LEU 93 - HB3 GLU 60 far 0 94 0 - 9.1-19.1 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 9.3-91.9 HB VAL 104 - HB2 GLU 81 far 0 68 0 - 9.4-23.0 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 9.4-15.1 HG LEU 118 - HB2 GLU 81 far 0 100 0 - 9.5-21.7 HB3 GLN 101 - HB2 GLU 81 far 0 97 0 - 9.8-28.8 Violated in 0 structures by 0.00 A. Peak 300 from fc12no.peaks (2.01, 1.94, 29.28 ppm; 3.89 A): 3 out of 33 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 82 + HB3 GLU 81 OK 71 92 83 93 3.7-5.6 3.4/2919=41, 6.0/2920=25, 6.2=24, ~2922=24...(15) HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLU 76 - HB2 ARG 74 poor 18 59 30 - 3.5-8.7 QG PRO 75 - HB2 ARG 74 poor 18 50 35 - 3.3-6.1 QB GLU 76 - HB3 GLU 81 far 11 76 15 - 1.5-13.7 HB2 GLU 113 - HB3 GLU 81 far 10 100 10 - 1.7-18.1 HB2 GLU 81 - HB3 GLU 113 far 7 47 15 - 3.6-17.7 HB2 GLU 81 - HB3 GLU 381 far 5 100 5 - 3.2-94.7 QG PRO 75 - HB3 GLU 113 far 4 25 18 - 2.5-14.5 HB2 GLU 81 - HB2 ARG 74 far 4 86 5 - 3.8-17.4 HB2 PRO 109 - HB3 GLU 81 far 4 76 5 - 3.2-19.4 QG PRO 75 - HB3 GLU 81 far 3 65 5 - 4.2-12.5 QB GLN 82 - HB3 GLU 381 far 2 92 3 - 4.1-70.5 HB2 PRO 109 - HB3 GLU 113 far 2 30 8 - 1.9-9.9 QB GLU 76 - HB3 GLU 113 far 2 30 8 - 3.4-18.3 QB GLN 82 - HB2 ARG 74 far 2 74 3 - 5.1-12.5 HG LEU 93 - HB2 ARG 74 far 2 71 3 - 5.0-21.7 QG PRO 75 - HB3 GLU 381 far 2 65 3 - 4.8-69.6 QB GLN 82 - HB3 GLU 413 far 1 39 3 - 2.8-65.0 HG LEU 93 - HB3 GLU 413 far 1 37 3 - 3.7-90.1 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 6.0-16.0 HB2 GLU 113 - HB2 ARG 74 far 0 86 0 - 6.2-19.5 HB2 PRO 109 - HB2 ARG 374 far 0 59 0 - 7.6-73.5 HB2 GLU 81 - HB3 GLU 413 far 0 47 0 - 7.8-90.1 HG LEU 93 - HB3 GLU 81 far 0 89 0 - 8.3-22.7 HB2 PRO 109 - HB2 ARG 74 far 0 59 0 - 8.3-25.1 HB2 GLU 113 - HB3 GLU 381 far 0 100 0 - 8.4-88.6 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 8.7-92.5 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 8.9-15.2 HB2 GLU 81 - HB2 ARG 374 far 0 86 0 - 9.0-83.3 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 9.3-91.9 QB GLU 76 - HB3 GLU 381 far 0 76 0 - 9.5-68.0 Violated in 0 structures by 0.00 A. Peak 318 from fc12no.peaks (0.74, 3.76, 59.70 ppm; 4.45 A): 4 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 84 OK 100 100 100 100 1.5-3.9 3123=100, 2.1/3124=82, 2.1/3128=72, 3097/3.0=59...(27) * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 1.6-3.4 4.0=100 ?HB3 LEU 73 + HA LEU 84 OK 69 95 83 88 2.8-9.9 2974/5.3=31, 1932/2941=22, 1918/2940=19, 1080/3.0=18...(13) QD2 LEU 89 + HA LEU 84 OK 21 100 23 92 4.0-8.8 ~8247=38, ~2999=32, 3198/470=24, 7.2/3020=21...(14) ?HB3 LEU 73 - HA LEU 384 far 5 95 5 - 4.2-87.7 QD1 LEU 65 - HA LEU 84 far 5 93 5 - 5.3-12.5 QD1 LEU 87 - HA LEU 384 far 0 100 0 - 6.3-56.1 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 7.8-55.0 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 8.3-52.4 QD1 LEU 84 - HA LEU 384 far 0 100 0 - 8.7-58.4 QD2 LEU 45 - HA LEU 84 far 0 97 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 320 from fc12no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 359 from fc12no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 383 from fc12no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 401 from fc12no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 408 from fc12no.peaks (1.99, 2.40, 32.61 ppm; 5.50 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 7.7-13.5 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 8.1-15.1 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 8.8-12.1 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 8.8-14.6 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.9-11.4 QB GLU 54 - HB2 PRO 398 far 0 60 0 - 9.7-69.6 Violated in 0 structures by 0.00 A. Peak 412 from fc12no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 440 from fc12no.peaks (4.13, 1.45, 18.62 ppm; 3.69 A): 3 out of 5 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 99 + QB ALA 102 OK 69 85 100 81 3.0-5.1 2033/2.9=45, 5.4/3448=23, 3.6/1794=21, 2032/5.3=21...(9) HA PRO 98 + QB ALA 102 OK 47 60 98 80 3.2-5.1 3448=27, 3437/2.9=24, 3438/5.3=16, 3433/5.0=16...(12) HA PHE 50 - QB ALA 42 far 0 63 0 - 7.6-14.0 HA ARG 74 - QB ALA 42 far 0 67 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 441 from fc12no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 455 from fc12no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 476 from fc12no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 487 from fc12no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HB2 PRO 112 + HB2 PRO 112 OK 97 97 - 100 HB3 PRO 38 + HB3 PRO 38 OK 43 43 - 100 Peak 516 from fc12no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 548 from fc12no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 555 from fc12no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 559 from fc12no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 584 from fc12no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 606 from fc12no.peaks (2.27, 1.09, 24.72 ppm; 3.81 A): 3 out of 16 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 91 98 93 100 1.8-5.3 2.3/2139=53, 2.3/2133=48, ~2140=38, ~2131=37...(25) HG2 PRO 97 + QG1 VAL 119 OK 59 93 73 87 3.2-13.8 3411/3949=35, 3386/3953=26, 3429/8240=22, 6.7/3951=18...(10) QB GLN 107 - QG1 VAL 119 poor 18 60 30 - 3.8-8.7 QG GLU 54 - QG1 VAL 119 far 5 99 5 - 5.0-8.5 HG2 PRO 97 - QG1 VAL 419 far 2 93 3 - 5.2-56.3 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 5.4-9.5 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 6.5-11.3 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 7.3-40.0 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 7.5-52.9 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 8.1-58.8 HG3 GLU 85 - QG1 VAL 119 far 0 97 0 - 8.5-15.4 HG3 GLU 76 - QG1 VAL 119 far 0 93 0 - 8.6-23.2 HG3 GLU 67 - QG1 VAL 119 far 0 90 0 - 8.6-16.4 HG2 PRO 58 - QG1 VAL 419 far 0 98 0 - 8.8-57.7 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 9.3-56.5 Violated in 0 structures by 0.00 A. Peak 608 from fc12no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 615 from fc12no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 623 from fc12no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from fc12no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 638 from fc12no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from fc12no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 655 from fc12no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 665 from fc12no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 667 from fc12no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from fc12no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 701 from fc12no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from fc12no.peaks (4.25, 1.28, 22.46 ppm; 3.91 A): 3 out of 4 assignments used, quality = 1.00: * HA THR 56 + QG2 THR 56 OK 100 100 100 100 3.1-3.2 3.2=100 HA GLU 53 + QG2 THR 56 OK 66 83 80 99 3.9-6.0 3.3/2078=53, 3.0/2081=50, 3.0/2082=45, ~2101=29...(17) HA ALA 55 + QG2 THR 56 OK 42 68 63 99 4.3-5.6 3.6/1773=54, 2114=44, ~8150=43, 2.9/812=41...(13) HA ALA 117 - QG2 THR 56 far 0 96 0 - 6.9-11.3 Violated in 0 structures by 0.00 A. Peak 722 from fc12no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from fc12no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from fc12no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 756 from fc12no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 759 from fc12no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 772 from fc12no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from fc12no.peaks (0.28, 0.28, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 62 + QD2 LEU 62 OK 99 99 - 100 Peak 788 from fc12no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from fc12no.peaks (0.59, 0.59, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 801 from fc12no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 815 from fc12no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 842 from fc12no.peaks (0.73, 0.73, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD1 LEU 87 + QD1 LEU 87 OK 98 98 - 100 Peak 845 from fc12no.peaks (0.99, 0.99, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD2 LEU 87 + QD2 LEU 87 OK 98 98 - 100 Peak 857 from fc12no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 872 from fc12no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 899 from fc12no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 926 from fc12no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 929 from fc12no.peaks (-0.09, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 96 + QD2 LEU 96 OK 91 91 - 100 Peak 982 from fc12no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 990 from fc12no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from fc12no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 997 from fc12no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 1040 from fc12no.peaks (1.92, 1.92, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HB3 PRO 112 + HB3 PRO 112 OK 96 96 - 100 Peak 1062 from fc12no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1077 from fc12no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1169 from fc12no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1196 from fc12no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1221 from fc12no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1233 from fc12no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1243 from fc12no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1246 from fc12no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1255 from fc12no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1257 from fc12no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from fc12no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from fc12no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1268 from fc12no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1317 from fc12no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from fc12no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from fc12no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from fc12no.peaks (2.00, 4.22, 59.32 ppm; 4.21 A): 2 out of 13 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 70 + HA GLU 67 OK 50 58 88 99 2.3-5.9 3.2/2593=56, 2.5/2596=52, 3.2/2591=51, 989/196=49...(11) QG PRO 75 - HA GLU 67 far 4 75 5 - 5.1-14.5 QB GLU 54 - HA GLU 60 far 2 94 3 - 5.0-11.4 HB2 GLU 113 - HA GLU 67 far 2 85 3 - 5.5-15.3 HB2 GLU 81 - HA GLU 67 far 0 88 0 - 6.3-20.8 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 7.3-93.0 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 7.4-14.0 HB2 PRO 109 - HA GLU 67 far 0 82 0 - 7.8-21.1 QB GLU 76 - HA GLU 67 far 0 82 0 - 8.0-18.1 HG LEU 93 - HA GLU 60 far 0 99 0 - 8.2-18.5 HG LEU 93 - HA GLU 67 far 0 89 0 - 9.5-18.4 QB GLN 82 - HA GLU 367 far 0 91 0 - 9.6-72.1 Violated in 0 structures by 0.00 A. Peak 1324 from fc12no.peaks (2.35, 4.22, 59.32 ppm; 4.01 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.7-3.8 3.7=100 HG2 GLU 67 + HA GLU 67 OK 71 71 100 100 2.0-4.0 4.1=94, 1.8/191=79, 950/3.0=53, ~2468=38...(11) HB2 LEU 87 - HA GLU 67 far 1 55 3 - 4.8-14.3 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 7.3-12.2 HB2 LEU 87 - HA GLU 367 far 0 55 0 - 8.9-88.4 Violated in 0 structures by 0.00 A. Peak 1333 from fc12no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1376 from fc12no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from fc12no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1387 from fc12no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from fc12no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1417 from fc12no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1422 from fc12no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1427 from fc12no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from fc12no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1441 from fc12no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from fc12no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1634 from fc12no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1678 from fc12no.peaks (0.28, 1.41, 18.89 ppm; 4.52 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 62 + QB ALA 115 OK 97 100 98 100 2.7-5.1 166/1688=64, 147/1687=64, 8208/4.6=57, 977/1691=54...(24) QD2 LEU 62 - QB ALA 415 far 0 100 0 - 6.0-28.7 QD1 LEU 73 - QB ALA 115 far 0 100 0 - 6.6-11.8 QD1 LEU 73 - QB ALA 415 far 0 100 0 - 9.3-23.4 Violated in 7 structures by 0.12 A. Peak 1679 from fc12no.peaks (0.52, 1.41, 18.89 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.72: QD1 LEU 96 + QB ALA 115 OK 72 81 93 96 1.8-6.9 165/1688=58, 148/1687=49, 3320=46, 182/178=28...(15) QD1 LEU 96 - QB ALA 415 far 4 81 5 - 3.0-31.3 Violated in 7 structures by 0.30 A. Peak 1680 from fc12no.peaks (0.76, 1.41, 18.89 ppm; 4.07 A): 1 out of 9 assignments used, quality = 0.49: QD2 LEU 89 + QB ALA 115 OK 49 65 80 94 1.6-7.1 1287/2.9=67, 3200/1687=31, 1279/5.7=27, 979/1691=22...(11) QD1 LEU 65 - QB ALA 115 poor 19 97 20 - 4.9-7.4 QD2 LEU 89 - QB ALA 415 far 3 65 5 - 1.7-29.9 QD1 LEU 87 - QB ALA 115 far 2 71 3 - 5.5-11.7 QD1 LEU 84 - QB ALA 115 far 0 71 0 - 5.6-10.8 HG LEU 73 - QB ALA 115 far 0 65 0 - 7.4-14.9 QD1 LEU 87 - QB ALA 415 far 0 71 0 - 8.1-22.7 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 8.1-27.0 Violated in 13 structures by 0.78 A. Peak 1681 from fc12no.peaks (0.89, 1.41, 18.89 ppm; 4.36 A): 3 out of 21 assignments used, quality = 0.96: QD2 LEU 118 + QB ALA 115 OK 81 81 100 100 1.7-4.5 ~3942=61, 3884/2.1=54, 3882/4.9=43, 2.1/1683=39...(33) QQG VAL 104 + QB ALA 115 OK 62 78 95 84 1.6-6.0 3591/1679=36, 3580/1688=36, 1272/1270=18, 1.9/1684=15...(13) QG1 VAL 88 + QB ALA 115 OK 45 95 50 94 4.4-7.7 2262/1678=54, 2760/1687=43, 2270/2272=29, 6.5/1680=29...(11) HB3 LEU 96 - QB ALA 115 poor 19 68 38 76 4.4-9.9 3.1/1679=68, 150/1687=19, ~3356=6 QD1 ILE 100 - QB ALA 115 poor 16 93 78 23 2.1-8.7 3487/1687=19, 726/1690=3, 456/1684=2 QG2 ILE 100 - QB ALA 115 far 7 99 8 - 4.2-8.7 QD2 LEU 86 - QB ALA 115 far 5 100 5 - 2.8-10.8 QD2 LEU 118 - QB ALA 415 far 4 81 5 - 4.5-28.9 QQG VAL 104 - QB ALA 415 far 4 78 5 - 1.7-16.4 QG1 VAL 77 - QB ALA 115 far 2 98 3 - 5.5-18.0 QD1 LEU 122 - QB ALA 115 lone 2 71 75 4 4.1-6.8 726/1690=2, 456/1684=1 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 5.9-8.9 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 6.0-27.7 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 6.1-58.0 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 6.2-29.2 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 6.7-24.4 QG2 VAL 77 - QB ALA 115 far 0 99 0 - 6.9-16.2 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 7.4-27.5 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 7.7-27.6 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 8.8-26.1 Violated in 0 structures by 0.00 A. Peak 1682 from fc12no.peaks (1.75, 1.41, 18.89 ppm; 5.50 A): 4 out of 20 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 97 100 98 100 1.4-6.4 2.3/3686=97, 2.3/1686=94, 2.3/3671=86, 3698/2.9=80...(20) HB2 LEU 62 + QB ALA 115 OK 85 100 85 100 4.3-7.4 3.1/1678=85, ~8310=50, ~1288=47, 3.1/2272=44...(11) HG LEU 89 + QB ALA 115 OK 69 89 78 100 3.4-8.7 2.1/1680=100, ~1287=69, 3266/3253=12, 3270/3252=10 HB2 ARG 108 + QB ALA 115 OK 47 92 53 97 4.8-9.2 4.8/1686=65, 4.8/3671=58, 6.6/3686=46, 6.6/1684=33...(8) QD LYS 80 - QB ALA 115 far 12 99 13 - 3.7-14.8 HB2 LEU 86 - QB ALA 115 far 9 90 10 - 2.6-13.8 QB LEU 84 - QB ALA 115 poor 7 99 30 25 5.7-10.0 2939/1678=9, 2998/1681=8, 322/1680=6, 1262/1263=4 HG LEU 89 - QB ALA 415 far 4 89 5 - 3.7-54.4 HG3 ARG 103 - QB ALA 115 far 2 100 3 - 5.0-13.3 HG3 PRO 109 - QB ALA 415 far 3 100 3 - 5.9-56.7 HB2 ARG 108 - QB ALA 415 far 2 92 3 - 5.3-58.1 HB2 LEU 86 - QB ALA 415 far 2 90 3 - 6.8-49.9 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 7.2-11.1 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 7.3-55.9 HG2 ARG 70 - QB ALA 115 far 0 100 0 - 7.4-17.9 QE MET 83 - QB ALA 115 far 0 71 0 - 7.5-12.8 HG3 ARG 123 - QB ALA 415 far 0 100 0 - 8.5-52.3 HG3 ARG 103 - QB ALA 415 far 0 100 0 - 9.1-53.3 HG2 ARG 78 - QB ALA 115 far 0 83 0 - 9.2-18.9 Violated in 0 structures by 0.00 A. Peak 1683 from fc12no.peaks (1.91, 1.41, 18.89 ppm; 4.86 A): 5 out of 18 assignments used, quality = 1.00: HB3 PRO 112 + QB ALA 115 OK 97 100 98 99 3.7-6.4 3751/1678=57, ~3804=48, 2.3/3742=48, 3.7/1270=33...(17) HG LEU 118 + QB ALA 115 OK 73 73 100 100 1.9-4.0 ~3942=72, 2.1/1681=62, 1293/1295=59, 3888/2.1=56...(18) HB3 PRO 109 + QB ALA 115 OK 72 73 98 100 1.8-5.4 1283/2.9=86, 2.3/1682=74, 3.0/1686=74, 3686=73...(20) HB3 GLU 113 + QB ALA 115 OK 31 99 33 96 4.2-7.1 3.0/3840=37, 1280/5.7=36, 3827/1270=32, 7.1=31...(12) HB2 LEU 93 + QB ALA 115 OK 23 83 35 78 4.3-10.1 6.9/1687=32, 3258/1679=30, 3.1/3253=20, 9.0/1688=16...(8) QB ALA 61 - QB ALA 115 far 9 89 10 - 4.3-8.4 HG LEU 122 - QB ALA 115 far 7 73 10 - 5.8-9.5 HB3 GLU 81 - QB ALA 115 far 5 60 8 - 5.7-16.0 HB3 PRO 112 - QB ALA 415 far 2 100 3 - 5.1-54.0 HB3 ARG 103 - QB ALA 115 far 2 99 3 - 5.6-11.9 HB3 GLU 113 - QB ALA 415 far 2 99 3 - 6.2-58.5 HB2 LEU 93 - QB ALA 415 far 2 83 3 - 4.9-54.3 HG LEU 118 - QB ALA 415 far 2 73 3 - 5.5-55.3 HB3 PRO 109 - QB ALA 415 far 2 73 3 - 6.3-57.3 HB2 ARG 74 - QB ALA 115 far 0 97 0 - 7.4-19.0 HB3 ARG 103 - QB ALA 415 far 0 99 0 - 7.6-53.3 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.8-31.3 HG LEU 122 - QB ALA 415 far 0 73 0 - 8.9-52.0 Violated in 0 structures by 0.00 A. Peak 1684 from fc12no.peaks (1.99, 1.41, 18.89 ppm; 4.86 A): 4 out of 22 assignments used, quality = 0.99: HB2 PRO 109 + QB ALA 115 OK 95 100 95 100 2.8-6.6 1.8/3686=95, 2.3/1682=74, 3.0/1686=74, 3.0/3671=64...(20) HB2 GLU 113 + QB ALA 115 OK 53 78 70 96 4.7-6.7 3.0/3840=37, 4.2/1689=34, 7.1=31, 4.0/1270=31...(14) HG LEU 93 + QB ALA 115 OK 45 100 58 78 3.3-8.7 3265/1679=39, 3284/1687=36, 2.1/3253=21, ~3293=11...(7) HB VAL 104 + QB ALA 115 OK 35 60 95 62 2.4-8.0 1.9/1681=34, 3589/1679=28, 4.0/1690=10, ~3582=9 QG PRO 75 - QB ALA 115 poor 20 99 20 - 4.9-16.1 HB2 ARG 103 - QB ALA 115 far 10 100 10 - 5.5-11.5 HG LEU 93 - QB ALA 415 far 5 100 5 - 3.3-56.3 QB GLU 76 - QB ALA 115 far 5 100 5 - 5.8-18.8 HB VAL 104 - QB ALA 415 far 3 60 5 - 3.1-55.4 QB GLN 82 - QB ALA 115 far 2 100 3 - 6.2-14.4 QB GLN 82 - QB ALA 415 far 2 100 3 - 6.3-35.4 HB2 GLU 113 - QB ALA 415 far 2 78 3 - 5.9-58.0 HB2 GLU 81 - QB ALA 115 far 0 85 0 - 6.5-15.3 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 6.6-57.7 QB ARG 70 - QB ALA 115 far 0 90 0 - 6.7-14.5 QB ARG 123 - QB ALA 115 far 0 81 0 - 7.3-11.3 HB2 ARG 103 - QB ALA 415 far 0 100 0 - 7.6-53.7 QB GLU 54 - QB ALA 115 far 0 76 0 - 8.3-11.9 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 8.9-11.9 QB ARG 123 - QB ALA 415 far 0 81 0 - 9.0-34.6 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 9.5-60.2 QB GLU 54 - QB ALA 415 far 0 76 0 - 9.7-40.1 Violated in 0 structures by 0.00 A. Peak 1685 from fc12no.peaks (2.12, 1.41, 18.89 ppm; 4.49 A): 4 out of 24 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 100 100 100 100 3.4-4.4 3859/2.9=79, 5.0=70, 3857/1263=52, 3860/1691=50...(29) HB2 LEU 118 + QB ALA 115 OK 97 100 98 99 3.7-5.6 3.1/1681=52, ~3942=47, 3.0/1683=35, ~3937=34...(17) HG2 PRO 109 + QB ALA 115 OK 89 97 93 100 1.9-7.4 2.3/3686=80, 1.8/1682=74, 2.3/1686=73, 2.3/3671=61...(19) HB2 PRO 112 + QB ALA 115 OK 61 85 73 98 3.8-6.6 8210/1678=56, 2.3/3742=45, ~3804=41, 3.7/1270=29...(17) QB GLU 85 - QB ALA 115 far 12 99 13 - 4.3-10.5 QB GLN 105 - QB ALA 115 far 12 78 15 - 4.5-8.4 QB PRO 75 - QB ALA 115 far 6 63 10 - 5.3-15.3 QB GLU 114 - QB ALA 415 far 5 100 5 - 1.5-39.6 HG3 PRO 97 - QB ALA 115 far 4 89 5 - 5.6-10.4 QG GLU 90 - QB ALA 115 far 4 76 5 - 2.4-11.4 QB GLN 59 - QB ALA 415 far 2 99 3 - 5.1-40.8 HB2 PRO 112 - QB ALA 415 far 2 85 3 - 5.3-54.6 QB GLN 105 - QB ALA 415 far 2 78 3 - 4.6-41.4 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 6.1-53.1 QB GLN 59 - QB ALA 115 far 0 99 0 - 6.3-8.1 QB GLU 67 - QB ALA 115 far 0 100 0 - 6.3-13.8 QB GLU 85 - QB ALA 415 far 0 99 0 - 6.4-37.4 HG2 PRO 109 - QB ALA 415 far 0 97 0 - 7.3-55.7 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 8.0-12.3 QB GLN 71 - QB ALA 115 far 0 73 0 - 8.1-15.5 QG GLU 90 - QB ALA 415 far 0 76 0 - 8.5-35.1 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 8.6-55.6 HB3 GLN 64 - QB ALA 115 far 0 73 0 - 8.9-13.7 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 9.4-60.6 Violated in 0 structures by 0.00 A. Peak 1690 from fc12no.peaks (7.96, 1.41, 18.89 ppm; 4.06 A): 1 out of 8 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.3 2.9=100 H VAL 104 - QB ALA 115 poor 18 97 33 57 4.5-10.0 3356/1679=24, 3.2/1681=24, 4.0/1684=9, 3293/3253=8...(8) H ALA 115 - QB ALA 415 far 2 99 3 - 3.4-58.4 H VAL 104 - QB ALA 415 far 2 97 3 - 5.1-55.2 H GLY 121 - QB ALA 115 far 0 97 0 - 6.2-8.0 H GLY 121 - QB ALA 415 far 0 97 0 - 7.4-52.4 H ARG 70 - QB ALA 115 far 0 99 0 - 8.1-14.4 H GLY 128 - QB ALA 115 far 0 92 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 1691 from fc12no.peaks (8.50, 1.41, 18.89 ppm; 4.50 A): 1 out of 9 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 1.7-3.2 3.6=100 H LEU 89 - QB ALA 115 far 17 100 18 - 4.4-8.4 H GLN 59 - QB ALA 115 far 7 95 8 - 5.0-8.3 H ALA 116 - QB ALA 415 far 5 100 5 - 4.1-58.2 H GLN 101 - QB ALA 115 far 5 99 5 - 5.5-10.7 H LEU 89 - QB ALA 415 far 2 100 3 - 5.9-52.7 H GLN 59 - QB ALA 415 far 2 95 3 - 5.1-57.9 H GLN 101 - QB ALA 415 far 0 99 0 - 7.6-55.9 H LEU 68 - QB ALA 115 far 0 97 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 1762 from fc12no.peaks (-0.63, -0.63, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QD2 LEU 73 + QD2 LEU 73 OK 93 93 - 100 Peak 1794 from fc12no.peaks (7.37, 1.45, 18.62 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.2-2.9 3.7=100 H ILE 100 + QB ALA 102 OK 97 100 100 97 4.0-5.6 230/2.9=38, 4.5/1793=29, ~3497=25, 3435/3448=23...(21) QE PHE 47 - QB ALA 42 far 2 67 3 - 5.2-10.4 H TRP 72 - QB ALA 42 far 0 47 0 - 6.8-11.5 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 7.0-13.1 Violated in 0 structures by 0.00 A. Peak 1795 from fc12no.peaks (8.09, 1.45, 18.62 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.2 2.9=100 H LEU 45 + QB ALA 42 OK 37 47 98 81 4.0-5.3 1578/2.1=32, 130/5.0=26, 124/6.0=21, 1578/4.5=21...(8) H GLY 106 - QB ALA 102 poor 16 76 28 79 4.5-6.9 522/2.1=34, 4.6/1218=33, 5.6/3593=17, 6.6/1223=16...(7) H GLY 106 - QB ALA 402 far 0 76 0 - 7.9-60.5 Violated in 0 structures by 0.00 A. Peak 1796 from fc12no.peaks (2.38, 1.45, 18.62 ppm; 4.80 A): 3 out of 10 assignments used, quality = 1.00: HG2 GLN 101 + QB ALA 102 OK 100 100 100 100 3.1-5.9 1.8/4091=66, 434/5.0=53, 5.5/1210=53, 3511/5.6=52...(23) QG GLN 105 + QB ALA 102 OK 78 78 100 100 3.8-5.7 ~1587=69, 1215/1218=61, 2.3/1223=58, 1588/2.1=52...(14) HB2 PRO 98 + QB ALA 102 OK 62 81 83 93 4.5-6.5 2.3/3448=73, ~3437=43, ~484=20, 6.5/1794=17...(7) HG2 GLU 85 - QB ALA 42 far 0 60 0 - 7.8-19.8 HG2 GLU 114 - QB ALA 102 far 0 96 0 - 8.6-16.3 HG2 GLU 85 - QB ALA 102 far 0 96 0 - 8.7-20.3 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 8.7-13.6 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 9.3-59.6 HG2 GLU 76 - QB ALA 42 far 0 63 0 - 9.4-20.5 QG GLN 105 - QB ALA 402 far 0 78 0 - 10.0-40.9 Violated in 0 structures by 0.00 A. Peak 1930 from fc12no.peaks (-0.65, 0.27, 26.98 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + QD1 LEU 73 OK 95 95 100 100 1.9-2.1 2.1=100 QD2 LEU 73 - QD1 LEU 373 far 2 95 3 - 5.6-31.4 Violated in 0 structures by 0.00 A. Peak 2225 from fc12no.peaks (1.56, 4.22, 59.32 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 63 + HA GLU 60 OK 97 97 100 99 2.0-3.2 900/389=82, 2234/3.0=71, 863/3.0=66, 911/2247=34...(9) QB ALA 63 + HA GLU 67 OK 26 87 43 71 5.1-8.8 953/3.0=22, ~214=22, 2462/2.5=17, 2459/191=15...(8) QG ARG 74 - HA GLU 67 far 0 55 0 - 6.6-16.3 Violated in 0 structures by 0.00 A. Peak 2246 from fc12no.peaks (8.57, 4.22, 59.32 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.7-2.9 3.0=100 H CYS 69 + HA GLU 67 OK 82 84 100 98 3.0-5.3 959/3.6=56, 198/196=37, 987/2.5=33, 199/3.0=32...(20) H GLY 39 - HA GLU 67 far 0 92 0 - 9.3-18.4 Violated in 0 structures by 0.00 A. Peak 3015 from fc12no.peaks (8.97, 1.76, 41.15 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.91: H VAL 88 + QB LEU 84 OK 91 93 98 100 2.2-4.3 3020/2.5=83, 364/3011=80, 3.0/3138=70, 3045/5.3=59...(24) Violated in 0 structures by 0.00 A. Peak 3153 from fc12no.peaks (7.19, 3.72, 67.96 ppm; 3.71 A): 1 out of 6 assignments used, quality = 0.91: HZ PHE 47 + HA VAL 88 OK 91 96 95 100 1.3-12.7 88=91, 2.2/95=59, 294/3.2=51, 293/3.2=50...(17) HZ PHE 47 - HA VAL 388 far 5 96 5 - 2.5-89.4 HD1 TRP 72 - HA VAL 88 far 2 92 3 - 4.5-17.0 H LEU 86 - HA VAL 88 far 0 100 0 - 5.5-6.9 HD1 TRP 72 - HA VAL 388 far 0 92 0 - 7.2-81.2 H LEU 86 - HA VAL 388 far 0 100 0 - 9.6-89.5 Violated in 2 structures by 0.62 A. Peak 3154 from fc12no.peaks (7.37, 3.72, 67.96 ppm; 4.06 A): 1 out of 10 assignments used, quality = 0.95: QE PHE 47 + HA VAL 88 OK 95 100 95 100 1.6-11.8 95=96, 2.2/88=81, 316/3.2=60, 2405/3140=39...(24) H GLU 67 - HA VAL 88 far 7 87 8 - 2.8-16.9 QE PHE 47 - HA VAL 388 far 5 100 5 - 2.2-67.7 HZ2 TRP 72 - HA VAL 388 far 2 100 3 - 4.3-83.1 HZ2 TRP 72 - HA VAL 88 far 2 100 3 - 4.6-12.3 HH2 TRP 72 - HA VAL 88 far 2 63 3 - 2.7-11.0 HH2 TRP 72 - HA VAL 388 far 2 63 3 - 2.8-84.1 H GLU 67 - HA VAL 388 far 0 87 0 - 5.7-89.9 H TRP 72 - HA VAL 88 far 0 73 0 - 6.5-17.1 H TRP 72 - HA VAL 388 far 0 73 0 - 8.5-82.9 Violated in 1 structures by 0.54 A. Peak 3876 from fc12no.peaks (0.90, 2.27, 37.01 ppm; 3.96 A): 2 out of 28 assignments used, quality = 0.71: QD2 LEU 118 + HG3 GLU 114 OK 61 98 65 96 2.4-6.9 3879/1.8=52, 3882/502=47, 3880/2.5=33, 1278/3864=24...(12) QD1 LEU 118 + HG3 GLU 114 OK 26 68 43 89 2.7-7.7 ~3879=33, 3879/1.8=26, 3880/2.5=26, 3924/3862=24...(10) QD1 ILE 100 - QG GLU 54 poor 18 66 28 - 4.6-13.3 HB3 LEU 96 - QG GLU 54 poor 17 92 30 62 3.7-12.5 249/243=35, 3.0/3344=13, 237/2190=12, 4.8/2188=10...(6) QG1 VAL 77 - HG3 GLU 114 far 12 100 13 - 2.5-20.2 QG2 ILE 100 - QG GLU 54 poor 8 98 33 24 3.7-13.4 237/2190=10, 1614/3380=6, 3412/2188=5, 918/3344=3...(6) QG1 VAL 88 - HG3 GLU 114 far 2 100 3 - 4.7-9.8 QD2 LEU 118 - HG3 GLU 414 far 2 98 3 - 3.9-57.1 QG2 ILE 100 - QG GLU 354 far 2 98 3 - 4.7-41.1 QD2 LEU 86 - HG3 GLU 414 far 2 90 3 - 4.1-49.6 QG2 VAL 77 - HG3 GLU 114 far 2 83 3 - 3.7-18.0 QD1 ILE 100 - QG GLU 354 far 2 66 3 - 4.7-41.9 QD1 LEU 93 - HG3 GLU 114 far 2 60 3 - 5.0-12.4 QD1 LEU 118 - HG3 GLU 414 far 0 68 0 - 6.1-57.8 QD1 LEU 93 - HG3 GLU 414 far 0 60 0 - 6.1-55.8 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 6.7-14.9 QG1 VAL 77 - HG3 GLU 414 far 0 100 0 - 6.9-47.5 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 7.0-53.5 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 7.3-12.4 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 7.6-69.8 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 8.5-14.6 QG1 VAL 88 - QG GLU 54 far 0 99 0 - 8.8-17.4 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 8.9-13.0 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 8.9-13.3 HB3 LEU 96 - HG3 GLU 114 far 0 93 0 - 9.0-15.2 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 9.0-12.2 QG2 VAL 77 - HG3 GLU 414 far 0 83 0 - 9.3-47.2 Violated in 17 structures by 0.91 A. Peak 8110 from fc12no.peaks (-0.09, 6.84, 91.10 ppm; 4.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 8111 from fc12no.peaks (0.94, 6.84, 91.10 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.75 A): 3 out of 26 assignments used, quality = 0.96: HB2 LEU 118 + HA ALA 115 OK 82 87 98 98 1.9-4.5 3.1/3942=56, 3.1/3884=37, 3.0/3888=33, 1310/584=25...(19) QB GLU 114 + HA ALA 115 OK 70 72 100 97 3.5-4.7 3859/3.0=45, 5.6=31, ~1281=26, ~3870=26...(17) QB GLN 59 + HA ALA 116 OK 32 65 50 99 4.2-7.0 8137/2.1=61, ~1622=37, ~2197=34, ~2205=34...(18) HB2 LEU 118 - HA ALA 116 far 7 90 8 - 4.4-7.6 QB GLU 114 - HA ALA 415 far 4 72 5 - 3.4-69.2 QG GLU 90 - HA ALA 115 far 2 98 3 - 4.9-15.4 QB GLU 114 - HA ALA 416 far 2 75 3 - 4.9-68.0 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.1-7.2 QB GLU 85 - HA ALA 115 far 0 90 0 - 6.4-13.8 QG GLU 90 - HA ALA 116 far 0 100 0 - 6.5-16.6 HB2 LEU 118 - HA ALA 415 far 0 87 0 - 6.8-86.2 QB GLU 85 - HA ALA 415 far 0 90 0 - 7.0-63.0 QB GLN 59 - HA ALA 115 far 0 62 0 - 7.2-9.8 HB2 GLU 60 - HA ALA 116 far 0 96 0 - 7.8-10.2 QB GLN 59 - HA ALA 416 far 0 65 0 - 8.1-69.6 QB GLN 59 - HA ALA 415 far 0 62 0 - 8.1-69.2 HB2 LEU 118 - HA ALA 416 far 0 90 0 - 8.1-84.3 QB GLU 85 - HA ALA 116 far 0 93 0 - 8.3-16.1 QG GLU 90 - HA ALA 415 far 0 98 0 - 8.3-60.1 QB GLU 85 - HA ALA 416 far 0 93 0 - 9.1-63.9 QB GLU 67 - HA ALA 116 far 0 91 0 - 9.3-14.7 QG GLU 53 - HA ALA 116 far 0 90 0 - 9.4-12.1 QG GLU 90 - HA ALA 416 far 0 100 0 - 9.6-61.2 HG3 MET 83 - HA ALA 115 far 0 91 0 - 9.7-21.0 QB GLU 67 - HA ALA 115 far 0 88 0 - 9.7-17.6 HB3 GLN 64 - HA ALA 116 far 0 100 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.78 A): 0 out of 15 assignments used, quality = 0.00: HB VAL 88 + HA ALA 116 far 0 70 0 - 7.4-13.9 HG2 GLN 101 + HA ALA 416 far 0 67 0 - 7.5-86.9 QG GLU 99 + HA ALA 115 far 0 94 0 - 7.8-13.9 HG3 GLU 60 + HA ALA 116 far 0 99 0 - 8.2-11.9 HG2 GLN 101 + HA ALA 115 far 0 65 0 - 8.4-14.4 HB VAL 88 + HA ALA 115 far 0 67 0 - 8.4-14.0 HG2 GLN 101 + HA ALA 116 far 0 67 0 - 8.5-12.0 HB2 LEU 87 + HA ALA 115 far 0 77 0 - 8.5-17.1 HG2 GLU 67 + HA ALA 116 far 0 67 0 - 9.0-16.8 HG2 GLN 101 + HA ALA 415 far 0 65 0 - 9.1-86.6 HB VAL 88 + HA ALA 416 far 0 70 0 - 9.3-81.6 HB2 LEU 87 + HA ALA 116 far 0 80 0 - 9.4-17.5 QG GLU 99 + HA ALA 116 far 0 97 0 - 9.6-16.0 HG2 GLU 67 + HA ALA 115 far 0 65 0 - 9.9-19.0 QG GLU 99 + HA ALA 416 far 0 97 0 - 10.0-65.2 Violated in 20 structures by 3.63 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.11 A): 3 out of 15 assignments used, quality = 1.00: H GLN 59 + HA ALA 116 OK 94 100 95 99 2.9-5.8 840/2.1=69, 3.9/2136=46, ~8137=39, ~2197=38...(19) H ALA 116 + HA ALA 116 OK 86 86 100 100 2.5-2.8 3.0=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 2.7-3.5 3.6=100 H ALA 116 - HA ALA 415 far 2 83 3 - 5.3-88.6 H GLN 101 - HA ALA 115 far 0 95 0 - 6.9-13.6 H GLN 59 - HA ALA 115 far 0 98 0 - 7.0-9.3 H ALA 116 - HA ALA 416 far 0 86 0 - 7.6-89.8 H LEU 89 - HA ALA 115 far 0 79 0 - 7.7-12.0 H LEU 89 - HA ALA 116 far 0 82 0 - 7.8-12.9 H LEU 89 - HA ALA 416 far 0 82 0 - 7.8-82.2 H GLN 101 - HA ALA 416 far 0 98 0 - 8.3-88.6 H GLN 59 - HA ALA 415 far 0 98 0 - 8.4-89.5 H GLN 101 - HA ALA 116 far 0 98 0 - 8.9-13.8 H LEU 89 - HA ALA 415 far 0 79 0 - 9.1-81.1 H GLN 59 - HA ALA 416 far 0 100 0 - 9.9-90.1 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.31 A): 3 out of 9 assignments used, quality = 1.00: H LEU 118 + HA ALA 116 OK 99 99 100 100 3.5-5.0 574/3.6=82, 1694/4.9=52, 586=43, 531/584=35...(14) H LEU 118 + HA ALA 115 OK 96 97 100 99 2.6-3.7 3921/3942=61, 586=50, 531/584=35, 3912/3888=33...(16) H GLU 114 + HA ALA 115 OK 94 94 100 99 4.6-5.5 534/3.0=85, 1277/5.6=41, 1689/2.1=34, 6.3=32...(15) H GLU 114 - HA ALA 415 far 5 94 5 - 4.6-88.2 H LEU 118 - HA ALA 415 far 2 97 3 - 4.8-88.1 H GLU 114 - HA ALA 416 far 2 97 3 - 5.0-89.4 H GLU 114 - HA ALA 116 far 0 97 0 - 5.8-7.2 H LEU 118 - HA ALA 416 far 0 99 0 - 9.2-86.2 H GLN 82 - HA ALA 115 far 0 94 0 - 9.5-18.3 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.71 A): 2 out of 7 assignments used, quality = 0.80: HG LEU 73 + QE MET 83 OK 68 95 83 87 2.1-6.0 2.1/1635=41, 2.1/2937=34, 1912=16, 5.2/8128=13...(16) ?HB3 LEU 73 + QE MET 83 OK 38 97 63 63 1.7-7.3 8277/1635=21, 1931/2937=17, 754/8128=14, 2695/1643=7...(12) ?HB3 LEU 73 - QE MET 383 far 5 97 5 - 3.5-58.9 HG LEU 73 - QE MET 383 far 5 95 5 - 2.8-57.5 QD2 LEU 93 - QE MET 83 far 0 85 0 - 5.2-13.7 QD1 LEU 65 - QE MET 83 far 0 71 0 - 7.5-11.7 QD1 LEU 65 - QE MET 383 far 0 71 0 - 9.9-27.1 Violated in 15 structures by 0.83 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.58: HG3 LYS 80 + QE MET 83 OK 58 100 65 89 2.6-8.9 3.6/8126=45, 3.7/8127=39, 1047/1649=27, 5.1/1650=21...(10) ?HB3 LEU 73 - QE MET 383 far 5 97 5 - 3.5-58.9 HG3 LYS 80 - QE MET 383 far 2 100 3 - 2.2-60.9 Violated in 14 structures by 1.24 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.49 A): 1 out of 9 assignments used, quality = 0.97: HB2 MET 83 + QE MET 83 OK 97 98 100 99 1.4-3.7 4.2=58, 3.0/1640=52, 3.8/1648=39, 3004/1636=35...(16) HG3 GLU 81 - QE MET 83 far 10 98 10 - 3.3-8.5 HB VAL 77 - QE MET 83 far 4 83 5 - 3.6-10.1 HB2 MET 83 - QE MET 383 far 2 98 3 - 3.1-58.5 HG3 GLU 41 - QE MET 83 far 2 89 3 - 4.2-15.5 HB VAL 77 - QE MET 383 far 2 83 3 - 4.0-51.6 HG3 GLU 81 - QE MET 383 far 0 98 0 - 5.0-56.7 HG3 GLU 113 - QE MET 383 far 0 95 0 - 5.3-51.7 HG3 GLU 113 - QE MET 83 far 0 95 0 - 5.4-14.5 Violated in 2 structures by 0.04 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.1-3.4 3.3=100 HB2 CYS 69 - QE MET 83 poor 7 90 23 34 2.9-10.2 3002/1636=15, 2551/8128=10, 8276/1897=7, 314/8124=3...(6) HG2 MET 83 - QE MET 383 far 4 78 5 - 3.0-58.2 HD3 ARG 44 - QE MET 83 far 2 98 3 - 5.2-12.7 HB2 CYS 69 - QE MET 383 far 0 90 0 - 6.5-58.3 HB3 ASP 37 - QE MET 83 far 0 78 0 - 8.3-17.0 Violated in 0 structures by 0.00 A. Peak 8126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.72 A): 0 out of 6 assignments used, quality = 0.00: HE3 LYS 80 - QE MET 83 poor 19 63 38 80 1.8-9.1 3.6/8123=50, 731/8127=18, 1037/1650=17, 1.8/2869=14...(8) HE3 LYS 80 - QE MET 383 far 2 63 3 - 4.2-62.0 HD3 ARG 66 - QE MET 83 far 0 68 0 - 6.6-13.1 HD3 ARG 66 - QE MET 383 far 0 68 0 - 8.2-53.5 HB3 PHE 47 - QE MET 83 far 0 76 0 - 8.7-14.7 HB3 PHE 47 - QE MET 383 far 0 76 0 - 9.8-58.6 Violated in 12 structures by 1.33 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.08 A): 2 out of 12 assignments used, quality = 0.79: HA LYS 80 + QE MET 83 OK 73 100 80 92 1.5-5.5 3.7/8123=32, 3.6/1649=23, 2.9/1650=22, 2903/1648=21...(18) HA LEU 84 + QE MET 83 OK 22 71 35 87 3.4-6.2 3.0/1647=28, 4.0/1636=27, 5.3/1640=18, 316=14...(15) HA LYS 80 - QE MET 383 far 2 100 3 - 4.4-59.1 HD3 PRO 112 - QE MET 83 far 0 87 0 - 6.1-11.6 HA ARG 66 - QE MET 83 far 0 96 0 - 6.3-11.6 HA LEU 84 - QE MET 383 far 0 71 0 - 6.9-56.5 HA GLU 113 - QE MET 83 far 0 97 0 - 7.5-14.8 HA LEU 45 - QE MET 83 far 0 71 0 - 8.2-14.9 HA GLU 113 - QE MET 383 far 0 97 0 - 8.2-49.7 HA ARG 66 - QE MET 383 far 0 96 0 - 8.5-55.5 HA LEU 62 - QE MET 83 far 0 99 0 - 9.5-15.4 HA VAL 104 - QE MET 83 far 0 98 0 - 9.6-21.0 Violated in 6 structures by 0.25 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.12 A): 1 out of 8 assignments used, quality = 0.49: H LEU 73 + QE MET 83 OK 49 81 65 94 3.7-8.7 106/2937=45, 4.7/1635=42, 5.2/8122=29, 3.0/2648=27...(11) H ARG 70 - QE MET 83 far 17 98 18 - 4.3-10.7 H LEU 73 - QE MET 383 far 2 81 3 - 4.5-57.2 H GLU 41 - QE MET 83 far 0 99 0 - 6.5-13.9 H ARG 70 - QE MET 383 far 0 98 0 - 6.7-56.8 H ALA 115 - QE MET 83 far 0 73 0 - 8.6-15.6 H VAL 104 - QE MET 83 far 0 100 0 - 9.6-22.2 H GLU 41 - QE MET 383 far 0 99 0 - 9.8-51.3 Violated in 16 structures by 1.19 A. Peak 8129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 8130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.97: HA MET 83 + QE MET 83 OK 97 100 98 100 1.5-4.3 3.0/8124=62, 2976=59, 3.0/1648=57, 8316/1636=51...(16) HA MET 83 - QE MET 383 far 5 100 5 - 3.8-57.0 HD2 PRO 109 - QE MET 83 far 0 100 0 - 8.1-20.0 Violated in 15 structures by 0.28 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.18 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 + HA GLU 60 far 2 76 3 - 5.0-8.2 QE PHE 50 + HA GLU 67 far 0 65 0 - 7.1-10.1 Violated in 20 structures by 2.64 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: H GLU 53 + HA GLU 60 far 0 60 0 - 6.5-9.4 H GLU 54 + HA GLU 60 far 0 87 0 - 7.3-11.8 H ARG 44 + HA GLU 67 far 0 91 0 - 7.8-12.3 H ALA 55 + HA GLU 60 far 0 85 0 - 7.8-10.9 Violated in 20 structures by 3.36 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.82 A): 3 out of 10 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 99 99 100 100 1.8-4.0 856=97, 1.7/850=77, 3.5/1622=54, 3.9/8137=53...(21) HZ PHE 92 + QB ALA 116 OK 89 93 95 100 3.3-8.0 176=84, 2.2/162=61, 117/2.1=50, 170/2138=44...(20) QD PHE 92 + QB ALA 116 OK 61 96 65 99 3.3-6.2 2.2/162=61, 147/1618=50, 3.8/176=43, 1687/4.6=33...(17) QD PHE 92 - QB ALA 416 far 5 96 5 - 2.7-38.4 HZ PHE 92 - QB ALA 416 far 5 93 5 - 3.2-57.8 H LEU 96 - QB ALA 416 far 0 60 0 - 6.6-56.3 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 6.8-12.4 H LEU 96 - QB ALA 116 far 0 60 0 - 7.0-10.0 HE22 GLN 59 - QB ALA 416 far 0 99 0 - 7.7-57.1 HE22 GLN 107 - QB ALA 416 far 0 99 0 - 9.0-54.5 Violated in 1 structures by 0.00 A. Peak 8134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 8137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.13 A): 1 out of 21 assignments used, quality = 0.93: QB GLN 59 + QB ALA 116 OK 93 98 98 98 2.0-4.6 2.5/1622=47, 837/840=33, 2.5/2206=32, 3.9/850=30...(19) HB2 PRO 112 - QB ALA 116 poor 18 81 23 - 3.8-7.7 HB2 PRO 112 - QB ALA 416 far 4 81 5 - 4.2-54.6 QB GLU 114 - QB ALA 416 far 2 100 3 - 3.2-39.7 QB GLU 114 - QB ALA 116 far 2 100 3 - 4.3-5.8 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 4.7-7.5 QG GLU 90 - QB ALA 116 far 0 81 0 - 5.8-13.8 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 5.8-7.7 HB2 LEU 118 - QB ALA 416 far 0 100 0 - 5.9-53.1 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 6.0-10.0 QB GLN 105 - QB ALA 116 far 0 73 0 - 6.2-12.1 QB GLU 85 - QB ALA 416 far 0 100 0 - 6.5-37.2 QB GLU 85 - QB ALA 116 far 0 100 0 - 6.6-12.6 QB GLU 67 - QB ALA 116 far 0 100 0 - 6.9-11.6 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 7.3-10.9 QG GLU 90 - QB ALA 416 far 0 81 0 - 7.4-34.9 QB GLN 59 - QB ALA 416 far 0 98 0 - 7.5-40.9 QB PRO 75 - QB ALA 116 far 0 57 0 - 7.5-15.9 HG3 PRO 97 - QB ALA 416 far 0 85 0 - 8.2-55.4 HB3 GLN 64 - QB ALA 116 far 0 78 0 - 8.3-11.7 QB GLN 105 - QB ALA 416 far 0 73 0 - 8.8-41.4 Violated in 11 structures by 0.21 A. Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.31 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLU 60 + QB ALA 116 far 0 99 0 - 5.7-9.1 HG2 GLN 101 + QB ALA 116 far 0 93 0 - 7.8-11.5 HG2 GLN 101 + QB ALA 416 far 0 93 0 - 8.0-56.5 HG2 GLU 67 + QB ALA 116 far 0 93 0 - 8.0-12.8 HG2 GLU 76 + QB ALA 116 far 0 65 0 - 8.3-19.9 QG GLU 99 + QB ALA 116 far 0 78 0 - 9.4-12.0 QG GLU 99 + QB ALA 416 far 0 78 0 - 9.7-36.8 Violated in 20 structures by 3.86 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.69: HB3 LEU 62 + QB ALA 116 OK 69 76 93 98 1.6-5.4 3.1/1619=64, 3.1/1618=57, 885/1661=35, 2297/2.9=22...(17) HB3 LEU 89 - QB ALA 416 far 2 100 3 - 2.7-53.7 HB3 LEU 86 - QB ALA 416 far 2 100 3 - 5.0-48.7 HB3 LEU 89 - QB ALA 116 far 0 100 0 - 5.4-11.5 HB3 LEU 65 - QB ALA 116 far 0 96 0 - 6.1-9.7 HB3 LEU 86 - QB ALA 116 far 0 100 0 - 7.2-16.0 HB3 LEU 62 - QB ALA 416 far 0 76 0 - 7.5-55.0 Violated in 13 structures by 0.45 A. Peak 8140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 3.00 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 + QB ALA 416 far 2 93 3 - 4.3-31.4 QD1 LEU 96 + QB ALA 116 far 0 93 0 - 4.9-7.5 Violated in 20 structures by 3.39 A. Peak 8141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.39 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 107.46 A. Peak 8142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.13 A): 2 out of 13 assignments used, quality = 0.81: HB2 GLU 53 + QB ALA 61 OK 74 97 80 95 2.2-6.7 1709/1601=63, 2.5/1607=38, 2082/1600=36, 6.5/1665=26...(9) HB2 LEU 65 + QB ALA 61 OK 27 89 33 95 2.6-7.6 3.1/1598=64, 3.1/1597=51, 3.0/1599=40, 2366/1595=31...(9) QB ARG 123 - QB ALA 61 far 0 97 0 - 7.4-13.4 HB VAL 104 - QB ALA 361 far 0 100 0 - 7.6-56.5 HB3 GLN 101 - QB ALA 61 far 0 95 0 - 8.0-12.8 HB2 PRO 109 - QB ALA 61 far 0 65 0 - 8.3-14.7 HB VAL 104 - QB ALA 61 far 0 100 0 - 8.3-12.3 HG LEU 118 - QB ALA 61 far 0 60 0 - 8.7-11.5 QB ARG 70 - QB ALA 61 far 0 92 0 - 9.1-13.0 HG LEU 122 - QB ALA 61 far 0 60 0 - 9.2-13.5 QG PRO 75 - QB ALA 61 far 0 76 0 - 9.5-15.7 HB3 GLN 101 - QB ALA 361 far 0 95 0 - 9.5-57.4 HB3 GLU 125 - QB ALA 61 far 0 63 0 - 9.6-18.9 Violated in 8 structures by 0.22 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: HG13 ILE 100 + QB ALA 61 far 0 85 0 - 6.4-14.5 HG13 ILE 100 + QB ALA 361 far 0 85 0 - 6.8-55.3 Violated in 20 structures by 4.79 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.25 A): 2 out of 4 assignments used, quality = 0.82: HG LEU 65 + QB ALA 61 OK 71 99 73 99 3.7-6.8 2.1/1598=81, 2.1/1597=63, 270/266=44, 283/277=42...(9) QG2 VAL 119 + QB ALA 61 OK 36 100 38 96 4.7-6.8 238/233=71, 250/244=67, 3977/158=25, 2156/1603=18...(8) QD2 LEU 68 - QB ALA 61 far 0 90 0 - 6.1-10.3 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 7.1-13.0 Violated in 16 structures by 0.59 A. Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.0-2.2 2.9=100 H LEU 118 - QB ALA 61 far 0 73 0 - 7.7-11.4 H GLU 114 - QB ALA 61 far 0 83 0 - 8.4-11.1 H ARG 123 - QB ALA 61 far 0 100 0 - 9.4-14.0 H GLU 114 - QB ALA 361 far 0 83 0 - 9.7-59.2 Violated in 0 structures by 0.00 A. Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.81: HB THR 56 + QB ALA 55 OK 81 83 100 98 3.1-4.1 3.0/2106=52, 4.1/1707=50, 4.4/826=42, ~2114=39...(12) HA ALA 61 - QB ALA 55 far 2 99 3 - 5.0-8.8 HA ARG 123 - QB ALA 55 far 0 90 0 - 8.9-17.3 Violated in 2 structures by 0.01 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 3.8-4.5 826=90, 2124/2.1=69, 3.6/2106=62, 4.6/1707=57...(15) HE21 GLN 59 - QB ALA 55 far 2 87 3 - 5.6-12.1 HE21 GLN 101 - QB ALA 55 far 0 81 0 - 7.2-15.0 H ALA 95 - QB ALA 55 far 0 93 0 - 8.4-15.3 Violated in 0 structures by 0.00 A. Peak 8152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 8153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.25 A): 0 out of 4 assignments used, quality = 0.00: QD ARG 48 + HA ARG 66 far 0 42 0 - 7.6-12.4 HB2 ASP 120 + HA GLU 113 far 0 86 0 - 9.0-12.8 HB2 ASP 120 + HA GLU 413 far 0 86 0 - 9.3-84.0 QD ARG 48 + HA GLU 113 far 0 84 0 - 9.7-19.1 Violated in 20 structures by 3.59 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.84 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 96 + HA GLU 413 far 0 100 0 - 5.9-57.7 QD1 LEU 96 + HA GLU 113 far 0 100 0 - 6.2-11.2 QD1 LEU 96 + HA ARG 66 far 0 56 0 - 8.7-15.3 Violated in 20 structures by 3.07 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.17 A): 3 out of 9 assignments used, quality = 0.95: QD2 LEU 62 + HA GLU 113 OK 89 99 90 100 2.0-6.9 2.1/3837=77, 8208/3842=61, 8211/492=50, 1275/2.9=50...(29) QD2 LEU 62 + HA ARG 66 OK 46 55 85 100 3.0-5.9 ~8302=47, 8209/2.5=44, 3148/3844=40, 948/3.0=39...(23) QD1 LEU 73 + HA ARG 66 OK 23 51 60 74 3.4-7.5 3110/8226=41, 3148/3844=20, 8279=20, 3115/8273=18...(7) QD2 LEU 62 - HA GLU 413 far 5 99 5 - 3.3-56.7 QD1 LEU 73 - HA GLU 413 far 0 96 0 - 6.7-50.3 HB3 ARG 44 - HA ARG 66 far 0 56 0 - 7.1-13.6 QD1 LEU 73 - HA GLU 113 far 0 96 0 - 7.2-13.6 QD1 LEU 73 - HA ARG 366 far 0 51 0 - 9.0-56.1 Violated in 5 structures by 0.18 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.40 A): 2 out of 11 assignments used, quality = 0.61: H CYS 69 + HA ARG 66 OK 45 47 98 99 2.8-5.8 8235/3844=50, 986/2541=46, 4.0/2546=43, 8195/3845=33...(15) H LEU 65 + HA ARG 66 OK 30 33 100 91 4.7-5.7 203=33, 4.0/2355=26, 930/6.1=25, 936/6.3=22...(14) H GLU 60 - HA GLU 113 far 0 70 0 - 6.2-13.5 H LEU 65 - HA GLU 113 far 0 70 0 - 6.3-12.8 H CYS 69 - HA GLU 113 far 0 91 0 - 6.3-14.7 H GLU 60 - HA GLU 413 far 0 70 0 - 7.2-90.7 HE ARG 44 - HA ARG 66 far 0 27 0 - 7.6-14.6 H LEU 65 - HA GLU 413 far 0 70 0 - 9.1-88.7 H GLN 105 - HA GLU 413 far 0 67 0 - 9.5-87.2 HE ARG 44 - HA ARG 366 far 0 27 0 - 9.6-80.2 H GLN 105 - HA GLU 113 far 0 67 0 - 9.7-15.3 Violated in 1 structures by 0.03 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 3.96 A): 1 out of 10 assignments used, quality = 0.86: HG3 GLU 76 + QG2 VAL 77 OK 86 89 98 100 2.7-5.0 ~2779=59, 2.5/1731=49, 2753=45, 1.8/2754=44...(15) HG3 GLU 85 - QG2 VAL 77 far 7 99 8 - 3.9-11.9 HG2 PRO 40 - QG2 VAL 77 far 5 100 5 - 4.7-17.1 HG3 GLU 114 - QG2 VAL 77 far 2 100 3 - 3.7-18.0 HB2 LEU 89 - QG2 VAL 377 far 0 100 0 - 5.7-52.8 HB2 LEU 89 - QG2 VAL 77 far 0 100 0 - 6.8-17.1 HB2 PRO 38 - QG2 VAL 77 far 0 100 0 - 7.4-24.7 HG3 GLU 67 - QG2 VAL 377 far 0 95 0 - 9.2-57.1 HG3 GLU 114 - QG2 VAL 377 far 0 100 0 - 9.3-47.2 HG3 GLU 85 - QG2 VAL 377 far 0 99 0 - 9.8-57.3 Violated in 11 structures by 0.22 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.7-2.4 4.0=100 H GLY 94 - QG2 VAL 377 far 0 99 0 - 9.9-53.1 H ALA 117 - QG2 VAL 77 far 0 78 0 - 10.0-21.5 Violated in 0 structures by 0.00 A. Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.99 A): 2 out of 5 assignments used, quality = 0.96: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.4 2.9=100 HE21 GLN 101 + QB ALA 95 OK 37 81 53 87 4.4-8.0 1.7/1720=28, 452/3.6=23, 1202/3311=21, 1201/5.7=20...(12) H GLY 57 - QB ALA 95 far 0 90 0 - 5.6-14.2 H GLY 57 - QB ALA 395 far 0 90 0 - 8.2-54.1 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 3.95 A): 1 out of 11 assignments used, quality = 0.95: HA TYR 52 + QB ALA 95 OK 95 100 95 100 2.6-17.6 2.5/1713=70, 2.9/1727=64, 41/246=63, 5.3/1718=33...(14) HA TYR 52 - QB ALA 395 far 5 100 5 - 3.1-58.2 HD2 PRO 58 - QB ALA 95 far 0 97 0 - 5.6-11.7 HA GLN 64 - QB ALA 95 far 0 87 0 - 7.1-16.1 HA ALA 63 - QB ALA 95 far 0 100 0 - 7.8-12.8 HA GLN 64 - QB ALA 395 far 0 87 0 - 8.0-57.5 HA GLU 85 - QB ALA 95 far 0 60 0 - 8.2-12.1 HA ALA 102 - QB ALA 95 far 0 57 0 - 8.7-12.0 HA ALA 63 - QB ALA 395 far 0 100 0 - 9.2-57.9 HD2 PRO 58 - QB ALA 395 far 0 97 0 - 9.4-52.3 HA GLU 114 - QB ALA 395 far 0 92 0 - 10.0-53.5 Violated in 1 structures by 0.68 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.39 A): 3 out of 13 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.1-5.0 3.4/1111=81, 4.9=72, 2.9/1725=70, ~431=39...(20) HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.1-4.9 3.4/1111=81, 4.9=72, 2.9/1725=70, ~431=39...(20) HA LEU 62 + QB ALA 95 OK 32 100 40 79 4.0-13.9 2369/1711=35, 2368/1712=24, 112/160=21, 2356/8171=16...(9) HA LEU 62 - QB ALA 395 far 5 100 5 - 5.8-58.1 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 6.1-11.4 HA ARG 66 - QB ALA 95 far 0 90 0 - 7.3-16.1 HA LEU 45 - QB ALA 95 far 0 81 0 - 7.5-19.1 HA LEU 45 - QB ALA 395 far 0 81 0 - 8.6-48.5 HA GLU 113 - QB ALA 95 far 0 93 0 - 8.7-12.2 HA ARG 66 - QB ALA 395 far 0 90 0 - 9.4-54.9 HA VAL 104 - QB ALA 95 far 0 94 0 - 9.7-11.9 HA LEU 84 - QB ALA 95 far 0 81 0 - 9.8-13.2 HA GLU 113 - QB ALA 395 far 0 93 0 - 9.9-56.9 Violated in 0 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.89: QD1 LEU 65 + QB ALA 95 OK 89 97 93 100 3.1-12.5 2.1/1711=70, 284/278=64, 8288/1716=55, 271/267=48...(16) QD1 LEU 65 - QB ALA 395 far 5 97 5 - 4.4-30.6 QD2 LEU 89 - QB ALA 95 far 0 65 0 - 5.6-9.0 QD1 LEU 87 - QB ALA 95 far 0 71 0 - 5.7-10.7 QD1 LEU 84 - QB ALA 95 far 0 71 0 - 8.3-12.8 HG LEU 73 - QB ALA 95 far 0 65 0 - 9.4-18.2 Violated in 13 structures by 0.68 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.94: QD2 LEU 65 + QB ALA 95 OK 94 99 95 100 2.1-14.3 2.1/1712=88, 281/278=80, 8295=73, 272/267=59...(20) QD2 LEU 65 - QB ALA 395 far 5 99 5 - 3.2-30.0 HG2 ARG 44 - QB ALA 95 far 0 96 0 - 8.8-18.2 HG2 ARG 44 - QB ALA 395 far 0 96 0 - 9.8-45.8 Violated in 5 structures by 0.60 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + QB ALA 95 far 9 92 10 - 3.7-17.0 QD1 LEU 68 + QB ALA 395 far 0 92 0 - 6.0-28.0 Violated in 20 structures by 3.38 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.39 A): 2 out of 13 assignments used, quality = 0.52: HB2 LEU 65 + QB ALA 95 OK 39 100 43 91 4.1-17.7 3.1/1712=70, 3.1/1711=66, 2356/8167=4, 3236/3235=4 HB2 LEU 93 + QB ALA 95 OK 21 85 25 99 5.5-6.4 2.9/3274=65, 1176/1725=59, 6.1/1716=33, 3258/5.7=26...(18) HB3 GLN 101 - QB ALA 95 far 7 100 8 - 5.5-9.0 HB2 GLU 53 - QB ALA 95 far 4 73 5 - 5.6-19.2 HB2 LEU 65 - QB ALA 395 far 2 100 3 - 5.4-57.3 HB2 GLU 53 - QB ALA 395 far 0 73 0 - 6.8-58.5 QB ARG 70 - QB ALA 95 far 0 60 0 - 7.8-19.6 HB VAL 104 - QB ALA 95 far 0 90 0 - 7.9-10.1 QB ARG 46 - QB ALA 95 far 0 71 0 - 8.4-20.7 QB ARG 123 - QB ALA 95 far 0 73 0 - 8.8-16.2 QB ARG 46 - QB ALA 395 far 0 71 0 - 8.9-34.4 HG LEU 118 - QB ALA 95 far 0 92 0 - 9.5-14.8 HB2 ARG 74 - QB ALA 95 far 0 63 0 - 9.8-22.1 Violated in 20 structures by 1.07 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.52 A): 0 out of 7 assignments used, quality = 0.00: HB2 LEU 87 + QB ALA 95 far 2 100 3 - 5.6-11.7 HB VAL 88 + QB ALA 95 far 0 100 0 - 6.1-9.9 HG3 GLU 60 + QB ALA 95 far 0 68 0 - 6.3-13.4 QG GLU 99 + QB ALA 95 far 0 97 0 - 8.5-9.7 QB GLN 107 + QB ALA 95 far 0 60 0 - 8.6-13.3 HG3 GLU 60 + QB ALA 395 far 0 68 0 - 9.1-58.3 QG GLU 125 + QB ALA 95 far 0 73 0 - 9.7-19.4 Violated in 20 structures by 2.37 A. Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.64 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 71 + QB ALA 95 far 0 93 0 - 6.0-23.5 HG2 GLN 64 + QB ALA 95 far 0 99 0 - 6.2-14.8 HG2 GLN 64 + QB ALA 395 far 0 99 0 - 6.7-59.1 HA ARG 44 + QB ALA 95 far 0 94 0 - 7.2-19.5 HB3 ASP 120 + QB ALA 95 far 0 100 0 - 9.1-15.4 HA ARG 44 + QB ALA 395 far 0 94 0 - 9.5-48.3 Violated in 20 structures by 3.80 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.93: HB3 HIS 51 + QB ALA 95 OK 93 99 95 99 1.8-21.7 3.0/1718=59, 2046=44, 4.3/1727=41, 1.8/2051=38...(18) HB3 HIS 51 - QB ALA 395 far 5 99 5 - 4.2-59.5 QD ARG 48 - QB ALA 95 far 4 71 5 - 4.3-14.1 HB3 CYS 49 - QB ALA 395 far 0 89 0 - 6.2-53.8 HB3 CYS 49 - QB ALA 95 far 0 89 0 - 6.3-22.9 QD ARG 48 - QB ALA 395 far 0 71 0 - 6.6-34.8 Violated in 6 structures by 1.05 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.43 A): 3 out of 8 assignments used, quality = 0.97: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 1.9-3.2 3.1=100 QD1 LEU 118 + QD2 LEU 96 OK 58 99 68 87 4.2-9.2 6.2/3949=35, 5.0/1315=35, 6.2/1753=34, 6.4/3948=24...(10) QD1 LEU 93 + QD2 LEU 96 OK 47 100 48 99 3.9-6.7 ~3318=66, 3.9/3260=47, ~3265=47, ~3258=35...(14) QD2 LEU 118 - QD2 LEU 96 poor 16 73 23 - 3.9-8.3 QD1 LEU 118 - QD2 LEU 396 far 2 99 3 - 5.3-30.5 QD2 LEU 118 - QD2 LEU 396 far 2 73 3 - 5.8-28.7 QD1 LEU 93 - QD2 LEU 396 far 0 100 0 - 6.8-29.0 QD2 LEU 68 - QD2 LEU 96 far 0 57 0 - 9.1-16.6 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.34 A): 2 out of 17 assignments used, quality = 0.99: HG3 PRO 97 + QD2 LEU 96 OK 95 95 100 100 1.8-5.4 1.8/1748=75, 2.3/3414=75, 2.3/3413=73, 3410=45...(21) HB3 PRO 58 + QD2 LEU 96 OK 80 94 85 99 2.8-10.5 2140/1753=57, 170/183=55, 245/252=55, 2139/3949=54...(17) QB GLN 105 - QD2 LEU 96 far 10 99 10 - 3.6-8.0 HG3 PRO 98 - QD2 LEU 96 far 7 93 8 - 5.5-9.2 HB3 PRO 58 - QD2 LEU 396 far 5 94 5 - 3.6-57.2 HB2 PRO 112 - QD2 LEU 96 far 2 97 3 - 5.8-10.2 HG2 PRO 109 - QD2 LEU 96 far 2 86 3 - 5.8-13.3 QB GLN 105 - QD2 LEU 396 far 0 99 0 - 6.8-40.8 QB GLN 59 - QD2 LEU 96 far 0 78 0 - 6.9-9.7 QB GLN 59 - QD2 LEU 396 far 0 78 0 - 7.1-39.7 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 7.2-9.8 QB GLU 114 - QD2 LEU 396 far 0 68 0 - 8.0-39.0 HG2 PRO 109 - QD2 LEU 396 far 0 86 0 - 8.1-58.0 QG PRO 126 - QD2 LEU 396 far 0 82 0 - 9.4-29.3 QB PRO 75 - QD2 LEU 96 far 0 100 0 - 9.5-19.7 QG PRO 126 - QD2 LEU 96 far 0 82 0 - 9.6-15.6 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 9.6-16.9 Violated in 0 structures by 0.00 A. Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.4-3.9 3.7=100 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 6.7-9.9 HA GLU 85 - QD2 LEU 96 far 0 90 0 - 7.7-12.8 HA GLU 114 - QD2 LEU 396 far 0 57 0 - 8.0-56.4 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.49 A): 5 out of 18 assignments used, quality = 1.00: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 1.4-4.4 3413=95, 1.8/3414=86, 2.3/1748=73, 3.8/931=71...(30) HA VAL 104 + QD2 LEU 96 OK 63 97 65 100 4.2-6.8 2.3/3592=77, ~3591=64, 3590/2.1=57, ~3589=45...(15) HD3 PRO 58 + QD2 LEU 96 OK 49 98 53 96 3.8-9.9 2156/1753=61, 2161/252=50, 2160/240=44, 3.0/8178=30...(11) HA3 GLY 94 + QD2 LEU 96 OK 25 84 30 99 3.9-7.6 3.4/1112=55, 4.9/3311=44, ~1181=39, ~1113=37...(19) HD3 PRO 98 + QD2 LEU 96 OK 23 62 38 97 4.3-7.9 5.5/3414=39, 5.5/3413=38, 5.4/1748=38, 6.8/931=28...(14) HA GLU 54 - QD2 LEU 96 poor 19 73 33 81 4.3-13.3 2183/240=49, 2184/252=42, 7.6/1749=20, 1758/1753=8...(7) HD3 PRO 112 - QD2 LEU 96 far 10 100 10 - 5.4-12.1 HA2 GLY 110 - QD2 LEU 96 far 7 95 8 - 4.9-13.7 HD3 PRO 58 - QD2 LEU 396 far 5 98 5 - 4.5-55.9 HA GLU 54 - QD2 LEU 396 far 2 73 3 - 5.7-57.2 HA LEU 62 - QD2 LEU 96 far 2 68 3 - 5.9-13.5 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 6.4-53.7 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 6.7-11.1 HA GLU 113 - QD2 LEU 396 far 0 98 0 - 8.1-56.8 HA ARG 48 - QD2 LEU 96 far 0 65 0 - 8.5-17.4 HA ARG 66 - QD2 LEU 96 far 0 99 0 - 9.2-17.3 HA ARG 48 - QD2 LEU 396 far 0 65 0 - 9.7-47.1 HD2 PRO 126 - QD2 LEU 96 far 0 91 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 8184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.46 A): 3 out of 12 assignments used, quality = 1.00: HG LEU 84 + QD2 LEU 73 OK 90 97 93 100 2.7-8.1 2.1/3067=86, 2993/2.1=86, ~2997=70, 2.5/2938=58...(31) HG LEU 87 + QD2 LEU 73 OK 85 90 95 100 1.6-6.1 2.1/3134=87, 3132=84, 2.1/3133=81, ~3115=56...(26) HG LEU 86 + QD2 LEU 73 OK 85 85 100 100 1.4-5.6 2.1/3068=91, 3066=84, 3075/1101=54, 3.7/1785=41...(18) HB3 ARG 74 - QD2 LEU 73 far 10 68 15 - 4.9-7.5 HG3 PRO 112 - QD2 LEU 73 far 7 97 8 - 5.6-10.1 HG LEU 84 - QD2 LEU 373 far 5 97 5 - 3.7-54.0 HG LEU 87 - QD2 LEU 373 far 4 90 5 - 3.4-58.9 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 6.2-12.2 HG LEU 86 - QD2 LEU 373 far 0 85 0 - 7.5-58.4 HG3 PRO 112 - QD2 LEU 373 far 0 97 0 - 8.2-52.8 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 8.3-13.9 HG2 GLN 91 - QD2 LEU 373 far 0 85 0 - 8.8-54.0 Violated in 1 structures by 0.00 A. Peak 8185 from fc12no.peaks (3.25, -0.63, 21.81 ppm; 4.54 A): 1 out of 8 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 1.6-4.1 4.1=100 HB2 PHE 47 - QD2 LEU 73 poor 16 80 20 - 5.3-10.6 HD2 ARG 70 - QD2 LEU 73 poor 16 63 25 - 3.0-8.9 HD2 ARG 108 - QD2 LEU 73 far 6 83 8 - 4.6-18.3 QD ARG 46 - QD2 LEU 73 far 2 97 3 - 5.0-11.4 HD2 ARG 108 - QD2 LEU 373 far 2 83 3 - 5.9-49.1 HB2 PHE 50 - QD2 LEU 73 far 0 96 0 - 9.5-14.4 HA LEU 73 - QD2 LEU 373 far 0 80 0 - 9.7-56.6 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.24 A): 3 out of 12 assignments used, quality = 1.00: 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 78 83 95 99 1.7-4.6 2.3/2140=43, 2.3/2131=42, 2.3/2156=40, 2.3/2145=34...(23) HG2 PRO 97 + QG2 VAL 119 OK 52 100 73 72 2.1-14.3 3411/1753=25, 3429/238=23, 2.3/1758=19, 6.7/1754=11...(9) QG GLU 54 - QG2 VAL 119 poor 14 89 25 64 4.1-8.2 243/250=38, 2190/238=30, 3.4/1758=5, 7.8/3957=4...(7) HG2 PRO 97 - QG2 VAL 419 far 2 100 3 - 4.7-57.4 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 5.1-10.9 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 5.3-12.2 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 6.8-12.0 HB2 LEU 89 - QG2 VAL 119 far 0 92 0 - 8.5-12.2 QB GLN 107 - QG2 VAL 419 far 0 87 0 - 8.8-42.0 HG3 GLU 67 - QG2 VAL 119 far 0 65 0 - 9.7-17.4 HB2 LEU 89 - QG2 VAL 419 far 0 92 0 - 10.0-52.5 Violated in 0 structures by 0.00 A. Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.87: H LEU 118 + QG2 VAL 119 OK 87 92 95 100 3.5-6.0 8239/2.1=81, 531/3979=73, 3921/6.2=34, 6.5=34...(14) H GLU 114 - QG2 VAL 119 far 0 85 0 - 6.4-11.2 H GLU 114 - QG2 VAL 419 far 0 85 0 - 9.5-56.1 Violated in 13 structures by 0.87 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.6-3.8 4.1=100 H ALA 55 - QG2 VAL 119 far 0 98 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.31 A): 0 out of 7 assignments used, quality = 0.00: ?HB3 LEU 73 + QG1 VAL 88 far 6 74 8 - 4.4-11.2 ?HB3 LEU 73 + QG1 VAL 77 far 4 73 5 - 3.9-10.8 QD1 LEU 96 + QG1 VAL 88 far 2 87 3 - 4.8-8.8 QD1 LEU 96 + QG1 VAL 377 far 0 86 0 - 9.1-25.8 QD1 LEU 96 + QG1 VAL 77 far 0 86 0 - 9.6-20.0 Violated in 20 structures by 2.18 A. Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.81 A): 1 out of 18 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.0-2.5 3.2=100 HA PRO 109 - QG1 VAL 77 poor 11 57 20 - 1.8-21.6 HB2 SER 79 - QG1 VAL 77 far 9 94 10 - 3.8-9.7 HA SER 79 - QG1 VAL 77 far 7 94 8 - 4.2-8.0 HA PRO 109 - QG1 VAL 88 far 4 57 8 - 4.3-10.8 HB2 SER 79 - QG1 VAL 88 far 2 95 3 - 4.7-12.8 HA PRO 109 - QG1 VAL 377 far 1 57 3 - 2.3-50.0 HA SER 79 - QG1 VAL 88 far 0 95 0 - 5.4-13.3 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.3-13.0 HA SER 79 - QG1 VAL 388 far 0 95 0 - 6.5-59.1 HB2 SER 79 - QG1 VAL 388 far 0 95 0 - 6.8-59.1 HA PRO 109 - QG1 VAL 388 far 0 57 0 - 7.2-53.6 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 7.3-55.8 HA3 GLY 57 - QG1 VAL 88 far 0 98 0 - 8.1-14.9 HA VAL 77 - QG1 VAL 88 far 0 99 0 - 8.2-15.1 HA SER 79 - QG1 VAL 377 far 0 94 0 - 8.3-55.8 HA VAL 77 - QG1 VAL 388 far 0 99 0 - 8.6-53.9 HB2 SER 79 - QG1 VAL 377 far 0 94 0 - 9.6-55.7 Violated in 0 structures by 0.00 A. Peak 8195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.76 A): 1 out of 9 assignments used, quality = 0.39: H CYS 69 + QG1 VAL 88 OK 39 99 43 93 3.6-12.2 8235/2.1=47, 86/293=24, 91/2762=21, 96/2761=21...(14) H CYS 69 - QG1 VAL 388 far 5 99 5 - 4.4-54.8 H GLU 60 - QG1 VAL 88 far 0 90 0 - 7.0-13.2 H GLN 105 - QG1 VAL 88 far 0 89 0 - 7.1-13.1 H GLU 60 - QG1 VAL 388 far 0 90 0 - 7.8-53.9 H GLY 39 - QG1 VAL 77 far 0 90 0 - 8.9-23.3 H CYS 69 - QG1 VAL 77 far 0 99 0 - 9.4-15.7 H CYS 69 - QG1 VAL 377 far 0 99 0 - 9.4-55.8 H GLN 105 - QG1 VAL 77 far 0 88 0 - 9.6-26.5 Violated in 20 structures by 1.97 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.66 A): 2 out of 15 assignments used, quality = 0.67: HB3 LEU 89 + QG1 VAL 88 OK 48 67 85 84 3.1-5.7 4.6/8205=32, 3.9/3166=31, 6.4=19, 1.8/8200=16...(14) HB3 LEU 62 + QG1 VAL 88 OK 37 99 40 94 3.1-10.9 3.1/2262=62, 3.1/2270=51, 3.0/2288=40, ~3148=19...(10) ?HB3 LEU 73 - QG1 VAL 77 far 7 87 8 - 3.9-10.8 ?HB3 LEU 73 - QG1 VAL 88 far 6 86 8 - 4.4-11.2 HG3 GLN 91 - QG1 VAL 88 far 6 62 10 - 3.8-7.4 HB3 LEU 62 - QG1 VAL 388 far 5 99 5 - 3.8-55.3 HB3 LEU 89 - QG1 VAL 377 far 2 68 3 - 5.0-56.2 HB3 LEU 89 - QG1 VAL 77 far 0 68 0 - 6.7-18.2 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 7.5-14.2 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 7.9-29.6 HB3 LEU 62 - QG1 VAL 77 far 0 99 0 - 9.0-18.7 HB3 LEU 62 - QG1 VAL 377 far 0 99 0 - 9.2-48.4 HB3 LEU 89 - QG1 VAL 388 far 0 67 0 - 9.6-58.3 Violated in 12 structures by 0.22 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.72 A): 1 out of 17 assignments used, quality = 0.78: QG ARG 66 + QG1 VAL 88 OK 78 84 93 100 1.4-12.1 2.1/3147=81, 8230/2.1=68, 2412=45, 942/945=42...(23) QG ARG 74 - QG1 VAL 77 poor 17 93 38 47 3.3-9.1 2673/4.3=33, 7.7/2770=11, 8.4/3146=7, ~2775=4 QG ARG 66 - QG1 VAL 388 far 4 84 5 - 2.4-41.5 ?HB3 LEU 73 - QG1 VAL 77 far 4 52 8 - 3.9-10.8 ?HB3 LEU 73 - QG1 VAL 88 far 4 52 8 - 4.4-11.2 QB ALA 63 - QG1 VAL 388 far 4 75 5 - 4.0-30.9 QB ALA 63 - QG1 VAL 88 far 2 75 3 - 3.9-11.0 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 6.4-11.8 QB ALA 63 - QG1 VAL 377 far 0 76 0 - 6.4-24.3 QG ARG 66 - QG1 VAL 377 far 0 85 0 - 6.7-34.6 QG ARG 74 - QG1 VAL 88 far 0 93 0 - 6.9-13.1 QG ARG 66 - QG1 VAL 77 far 0 85 0 - 7.0-14.6 QG ARG 74 - QG1 VAL 377 far 0 93 0 - 7.6-34.8 HG12 ILE 100 - QG1 VAL 88 far 0 99 0 - 8.8-13.5 QB ALA 63 - QG1 VAL 77 far 0 76 0 - 9.5-16.5 Violated in 15 structures by 0.98 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.36 A): 1 out of 15 assignments used, quality = 0.87: QB ARG 66 + QG1 VAL 88 OK 87 91 95 100 1.7-11.2 2426=61, 2425/2.1=51, 2.1/8198=47, 941/945=42...(27) QB ARG 66 - QG1 VAL 388 far 5 91 5 - 1.7-41.2 QB ALA 61 - QG1 VAL 88 far 4 88 5 - 3.5-13.1 HB2 LYS 80 - QG1 VAL 77 far 2 100 3 - 3.3-10.5 HB2 LYS 80 - QG1 VAL 377 far 2 100 3 - 4.5-57.4 HB2 LYS 80 - QG1 VAL 88 far 2 100 3 - 4.8-12.9 HB3 PRO 109 - QG1 VAL 77 far 2 97 3 - 3.7-22.3 HB3 PRO 109 - QG1 VAL 377 far 2 97 3 - 4.4-48.3 HB3 PRO 109 - QG1 VAL 88 far 2 97 3 - 4.6-11.1 QB ARG 66 - QG1 VAL 377 far 0 92 0 - 5.4-35.5 QB ALA 61 - QG1 VAL 388 far 0 88 0 - 6.0-30.0 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 6.6-11.2 QB ARG 66 - QG1 VAL 77 far 0 92 0 - 7.6-13.6 HB3 PRO 109 - QG1 VAL 388 far 0 97 0 - 8.0-52.0 HB2 LYS 80 - QG1 VAL 388 far 0 100 0 - 9.8-60.8 Violated in 14 structures by 0.52 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.49 A): 3 out of 26 assignments used, quality = 0.98: HG3 GLU 76 + QG1 VAL 77 OK 93 98 98 97 2.0-4.8 2.5/3146=43, 2753=42, 2753/2.1=32, 1.8/2754=32...(11) HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HB2 LEU 89 + QG1 VAL 88 OK 40 65 75 82 2.4-6.5 1.8/8197=38, 4.6/8205=28, 3.9/3166=28, 6.4=16...(9) HG3 GLU 114 - QG1 VAL 77 far 6 76 8 - 2.5-20.2 QB GLN 107 - QG1 VAL 77 far 5 99 5 - 3.4-22.0 HG3 GLU 76 - QG1 VAL 88 far 2 98 3 - 3.5-14.5 HG3 GLU 114 - QG1 VAL 88 far 2 75 3 - 4.7-9.8 HB2 LEU 89 - QG1 VAL 377 far 2 65 3 - 3.9-55.3 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 5.4-18.5 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 5.6-16.1 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 5.6-60.4 QB GLN 107 - QG1 VAL 88 far 0 99 0 - 6.2-13.3 HB2 LEU 89 - QG1 VAL 77 far 0 65 0 - 6.7-18.1 HG3 GLU 114 - QG1 VAL 377 far 0 76 0 - 6.9-47.5 QB GLN 107 - QG1 VAL 377 far 0 99 0 - 6.9-32.2 HG3 GLU 114 - QG1 VAL 388 far 0 75 0 - 7.0-53.5 HB VAL 88 - QG1 VAL 377 far 0 57 0 - 7.5-54.2 HB VAL 88 - QG1 VAL 77 far 0 57 0 - 7.7-16.4 HG2 GLU 41 - QG1 VAL 77 far 0 76 0 - 7.9-20.7 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 8.0-14.4 QG GLU 54 - QG1 VAL 88 far 0 59 0 - 8.8-17.4 QB GLN 107 - QG1 VAL 388 far 0 99 0 - 9.2-34.2 HB2 LEU 89 - QG1 VAL 388 far 0 65 0 - 9.3-58.5 HG2 PRO 40 - QG1 VAL 88 far 0 67 0 - 9.4-14.8 HB2 PRO 38 - QG1 VAL 77 far 0 68 0 - 9.5-24.8 HG2 PRO 97 - QG1 VAL 88 far 0 98 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 8201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.05 A): 2 out of 11 assignments used, quality = 0.51: HD3 ARG 108 + QG1 VAL 77 OK 37 100 38 98 2.8-21.3 1733/2.1=74, ~1734=47, 1.8/3639=36, ~3639=33...(9) HA CYS 69 + QG1 VAL 88 OK 22 70 33 97 3.7-10.5 2.9/8195=65, 8233/2.1=39, ~8235=29, ~2557=27...(14) HD3 ARG 70 - QG1 VAL 77 far 4 76 5 - 3.9-12.7 HD3 ARG 108 - QG1 VAL 377 far 2 100 3 - 4.2-51.7 HD3 ARG 70 - QG1 VAL 377 far 2 76 3 - 3.9-53.5 HD3 ARG 70 - QG1 VAL 88 far 2 75 3 - 3.8-15.4 HA CYS 69 - QG1 VAL 388 far 2 70 3 - 4.9-53.6 HD3 ARG 108 - QG1 VAL 388 far 0 100 0 - 6.8-55.6 HD3 ARG 108 - QG1 VAL 88 far 0 100 0 - 7.0-13.8 HA CYS 69 - QG1 VAL 77 far 0 71 0 - 7.8-14.5 HD3 ARG 70 - QG1 VAL 388 far 0 75 0 - 9.4-56.8 Violated in 15 structures by 1.41 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.25 A): 2 out of 27 assignments used, quality = 1.00: HA ARG 66 + QG1 VAL 88 OK 95 100 95 100 1.5-12.8 3844/2.1=61, 2.5/3147=59, 2430=41, 3.0/2767=39...(33) HD3 PRO 112 + QG1 VAL 88 OK 93 99 95 99 1.4-5.7 2.3/3777=52, 3.0/3796=40, 2.3/3789=40, 3.0/3794=40...(26) HA LEU 62 - QG1 VAL 88 poor 19 86 25 90 1.2-13.0 147/2262=38, 3.9/2270=32, 4.3/2288=23, 3.0/8197=19...(15) HA2 GLY 110 - QG1 VAL 88 far 10 82 13 - 2.4-11.3 HA2 GLY 110 - QG1 VAL 77 far 8 83 10 - 2.9-20.3 HA ARG 66 - QG1 VAL 388 far 5 100 5 - 1.8-57.0 HA GLU 113 - QG1 VAL 88 far 5 100 5 - 4.4-8.0 HA LEU 62 - QG1 VAL 388 far 4 86 5 - 3.4-57.0 HD3 PRO 112 - QG1 VAL 377 far 2 99 3 - 4.7-51.6 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 4.8-11.5 HA LYS 80 - QG1 VAL 377 far 0 98 0 - 5.1-55.2 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 5.6-9.8 HA2 GLY 110 - QG1 VAL 377 far 0 83 0 - 5.9-51.2 HA GLU 113 - QG1 VAL 77 far 0 100 0 - 6.4-18.1 HD3 PRO 112 - QG1 VAL 77 far 0 99 0 - 6.4-17.5 HA VAL 104 - QG1 VAL 88 far 0 100 0 - 7.0-13.4 HA ARG 66 - QG1 VAL 377 far 0 100 0 - 7.7-53.5 HA2 GLY 110 - QG1 VAL 388 far 0 82 0 - 8.0-55.4 HA ARG 66 - QG1 VAL 77 far 0 100 0 - 8.1-14.7 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 8.2-10.7 HD3 PRO 112 - QG1 VAL 388 far 0 99 0 - 8.4-57.6 HD3 PRO 58 - QG1 VAL 88 far 0 90 0 - 8.5-14.2 HA GLU 113 - QG1 VAL 388 far 0 100 0 - 8.5-55.4 HA VAL 104 - QG1 VAL 77 far 0 100 0 - 8.6-26.3 HD2 PRO 97 - QG1 VAL 88 far 0 84 0 - 9.1-13.0 HA LEU 62 - QG1 VAL 77 far 0 87 0 - 9.8-18.8 HA GLU 113 - QG1 VAL 377 far 0 100 0 - 9.9-47.8 Violated in 1 structures by 0.12 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.80 A): 2 out of 10 assignments used, quality = 0.92: HZ PHE 47 + QG1 VAL 88 OK 85 97 88 100 1.8-8.7 294/2.1=69, 293=64, 88/3.2=60, ~316=40...(20) H LEU 86 + QG1 VAL 88 OK 49 100 50 98 2.8-6.3 362/2768=40, 3.6/3032=32, 1092/2.1=28, 1098=27...(21) H LEU 86 - QG1 VAL 77 far 5 100 5 - 4.3-13.7 HZ PHE 47 - QG1 VAL 388 far 5 97 5 - 4.6-56.9 HD1 TRP 72 - QG1 VAL 88 far 2 94 3 - 4.9-12.5 HD1 TRP 72 - QG1 VAL 77 far 0 95 0 - 5.6-14.7 HZ PHE 47 - QG1 VAL 77 far 0 97 0 - 5.7-16.3 H LEU 86 - QG1 VAL 377 far 0 100 0 - 6.2-53.8 HD1 TRP 72 - QG1 VAL 388 far 0 94 0 - 8.4-50.1 H LEU 86 - QG1 VAL 388 far 0 100 0 - 8.4-57.0 Violated in 7 structures by 0.20 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.13 A): 1 out of 12 assignments used, quality = 0.93: H GLU 90 + QG1 VAL 88 OK 93 94 100 99 2.9-5.1 404/4.1=50, 405/2768=40, 403/1159=38, 406/2769=29...(15) H ALA 63 - QG1 VAL 88 far 7 99 8 - 4.3-13.2 H ALA 63 - QG1 VAL 388 far 5 99 5 - 4.2-56.7 H GLU 90 - QG1 VAL 377 far 2 95 3 - 4.1-56.5 H ALA 117 - QG1 VAL 388 far 0 67 0 - 6.4-51.0 H HIS 51 - QG1 VAL 88 far 0 98 0 - 7.3-16.5 H GLU 90 - QG1 VAL 388 far 0 94 0 - 7.6-58.2 H ALA 117 - QG1 VAL 88 far 0 67 0 - 7.9-10.9 H GLU 90 - QG1 VAL 77 far 0 95 0 - 8.0-17.9 H ALA 117 - QG1 VAL 77 far 0 68 0 - 8.1-22.9 H HIS 51 - QG1 VAL 388 far 0 98 0 - 8.8-60.5 H ALA 63 - QG1 VAL 377 far 0 99 0 - 9.2-48.8 Violated in 8 structures by 0.14 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.43: H LEU 84 + QG1 VAL 88 OK 43 62 83 84 3.9-7.5 3.1/2998=36, ~3138=27, 5.7/3032=22, 355/1090=20...(9) H LEU 84 - QG1 VAL 77 far 2 63 3 - 4.7-10.7 H LEU 84 - QG1 VAL 377 far 0 63 0 - 5.8-54.1 H GLY 106 - QG1 VAL 88 far 0 98 0 - 8.4-13.7 H GLY 106 - QG1 VAL 77 far 0 98 0 - 8.6-27.6 H ALA 102 - QG1 VAL 88 far 0 99 0 - 9.9-15.1 Violated in 17 structures by 0.86 A. Peak 8207 from fc12no.peaks (0.93, 0.28, 24.07 ppm; 3.06 A): 1 out of 15 assignments used, quality = 0.72: QG1 VAL 88 + QD2 LEU 62 OK 72 79 93 98 1.4-9.6 2270/2.1=32, 2.1/3148=30, 2288/2.1=24, 3794/8210=23...(26) HB3 LEU 96 - QD2 LEU 62 far 10 98 10 - 4.3-11.9 QD1 LEU 93 - QD2 LEU 62 far 5 98 5 - 3.5-8.5 QG1 VAL 88 - QD2 LEU 362 far 4 79 5 - 1.5-30.4 QD1 LEU 93 - QD2 LEU 362 far 2 98 3 - 3.6-32.1 QD1 LEU 118 - QD2 LEU 62 far 0 99 0 - 5.5-7.7 QD2 LEU 118 - QD2 LEU 62 far 0 93 0 - 5.6-7.9 QG2 ILE 100 - QD2 LEU 62 far 0 62 0 - 5.6-11.8 QG2 ILE 100 - QD2 LEU 362 far 0 62 0 - 6.5-24.7 QG1 VAL 77 - QD2 LEU 62 far 0 70 0 - 6.8-15.3 HB3 LEU 96 - QD2 LEU 362 far 0 98 0 - 7.7-55.2 QD2 LEU 118 - QD2 LEU 362 far 0 93 0 - 8.5-25.9 QG1 VAL 77 - QD2 LEU 362 far 0 70 0 - 8.9-24.6 QD1 LEU 118 - QD2 LEU 362 far 0 99 0 - 9.7-26.0 Violated in 17 structures by 0.86 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.42 A): 1 out of 8 assignments used, quality = 0.64: QB ALA 116 + QD2 LEU 62 OK 64 64 100 100 2.7-4.0 1618=64, 1619/2.1=49, 162/166=35, 2.9/977=32...(31) HG3 GLN 91 - QD2 LEU 62 far 5 99 5 - 4.6-11.7 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 5.0-7.8 HG3 GLN 91 - QD2 LEU 362 far 0 99 0 - 6.2-54.6 QB ALA 116 - QD2 LEU 362 far 0 64 0 - 6.3-28.7 HB2 LEU 73 - QD2 LEU 62 far 0 87 0 - 7.5-12.9 HB2 LEU 73 - QD2 LEU 362 far 0 87 0 - 10.0-49.8 Violated in 17 structures by 0.26 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.62 A): 2 out of 6 assignments used, quality = 0.92: QB ARG 66 + QD2 LEU 62 OK 82 92 90 99 1.5-5.8 8199/2262=56, 8302/2.1=51, 941/948=33, 2425/3148=26...(21) QB ALA 61 + QD2 LEU 62 OK 58 86 68 100 2.4-5.4 8145/8215=48, 3.6/888=46, 1595=45, 8146/8216=43...(20) HG LEU 96 - QD2 LEU 62 far 17 100 18 - 4.0-10.9 HB3 PRO 109 - QD2 LEU 62 far 5 96 5 - 4.3-9.4 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 5.3-55.3 HB2 LYS 80 - QD2 LEU 62 far 0 100 0 - 7.9-16.3 Violated in 6 structures by 0.10 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.51 A): 1 out of 17 assignments used, quality = 0.92: HB2 PRO 112 + QD2 LEU 62 OK 92 96 95 100 1.3-8.7 3752=67, 3792/2.1=53, 1.8/3751=50, 2.3/3747=49...(39) QB GLU 114 - QD2 LEU 62 far 5 99 5 - 4.9-7.2 HB2 PRO 112 - QD2 LEU 362 far 5 96 5 - 1.4-58.0 QB GLU 67 - QD2 LEU 62 far 5 92 5 - 3.8-8.3 QB GLU 85 - QD2 LEU 62 far 2 91 3 - 4.0-9.7 QB GLU 85 - QD2 LEU 362 far 2 91 3 - 5.0-40.3 QB GLN 59 - QD2 LEU 62 far 0 100 0 - 5.1-6.5 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 5.3-10.7 QB PRO 75 - QD2 LEU 62 far 0 84 0 - 5.7-13.4 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 6.3-36.4 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 6.6-8.7 QB GLN 105 - QD2 LEU 62 far 0 93 0 - 7.0-11.3 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 7.0-10.3 HG3 PRO 97 - QD2 LEU 62 far 0 98 0 - 7.6-15.3 QB GLN 59 - QD2 LEU 362 far 0 100 0 - 8.3-37.2 QB GLN 105 - QD2 LEU 362 far 0 93 0 - 9.3-39.4 HG3 PRO 97 - QD2 LEU 362 far 0 98 0 - 9.9-51.3 Violated in 2 structures by 0.32 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.08 A): 1 out of 11 assignments used, quality = 0.86: HG2 GLU 113 + QD2 LEU 62 OK 86 96 90 100 2.8-7.1 3832/2.1=50, 3833=46, 1.8/3834=46, ~3835=44...(20) HG2 GLU 113 - QD2 LEU 362 far 5 96 5 - 4.0-58.1 QB GLU 90 - QD2 LEU 62 far 4 89 5 - 2.7-8.7 QG GLN 82 - QD2 LEU 362 far 2 96 3 - 5.2-40.1 QB GLU 90 - QD2 LEU 362 far 2 89 3 - 5.6-37.4 QG GLN 107 - QD2 LEU 62 far 2 87 3 - 5.3-11.1 HG3 GLN 64 - QD2 LEU 62 far 2 64 3 - 5.4-8.9 HG3 GLN 59 - QD2 LEU 62 far 0 99 0 - 6.0-8.2 QG GLN 82 - QD2 LEU 62 far 0 96 0 - 7.8-13.9 QG GLN 107 - QD2 LEU 362 far 0 87 0 - 8.5-35.4 HG3 GLN 71 - QD2 LEU 62 far 0 99 0 - 8.6-12.6 Violated in 17 structures by 1.02 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.84: HB3 PHE 92 + QD2 LEU 62 OK 61 64 95 100 1.5-10.4 2.4/147=72, 1.8/3238=53, 4.4/166=43, 3.0/3228=43...(19) HD3 ARG 66 + QD2 LEU 62 OK 59 92 68 95 1.6-7.3 3.2/8209=38, ~8302=36, 2439/948=28, 8285/2361=24...(19) HB3 PHE 92 - QD2 LEU 362 far 3 64 5 - 1.5-57.3 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 7.5-9.6 Violated in 1 structures by 0.18 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.45 A): 3 out of 15 assignments used, quality = 0.91: HD3 PRO 112 + QD2 LEU 62 OK 77 81 95 99 1.7-7.8 3.0/8210=53, 2.3/3747=48, 3.0/3751=39, 3.6/3746=34...(25) HA GLU 113 + QD2 LEU 62 OK 40 62 65 99 2.0-6.9 3.9/8211=35, 3837/2.1=34, 1623/1618=32, 2.9/1275=30...(24) HA ARG 66 + QD2 LEU 62 OK 32 67 50 97 3.0-5.9 2.5/8209=33, ~8302=31, 3.0/948=30, 2430/2262=23...(21) HA2 GLY 110 - QD2 LEU 62 far 5 98 5 - 3.6-9.6 HA GLU 113 - QD2 LEU 362 far 3 62 5 - 3.3-56.7 HD3 PRO 112 - QD2 LEU 362 far 2 81 3 - 4.3-57.8 HD3 PRO 58 - QD2 LEU 62 far 0 96 0 - 5.1-8.0 HA GLU 81 - QD2 LEU 62 far 0 98 0 - 5.8-15.8 HD2 PRO 97 - QD2 LEU 62 far 0 98 0 - 6.2-14.7 HA GLU 54 - QD2 LEU 62 far 0 99 0 - 6.5-10.0 HA ARG 48 - QD2 LEU 62 far 0 98 0 - 7.2-12.3 HA VAL 104 - QD2 LEU 62 far 0 59 0 - 7.5-12.1 HD2 PRO 97 - QD2 LEU 362 far 0 98 0 - 8.4-53.2 HA2 GLY 110 - QD2 LEU 362 far 0 98 0 - 8.5-57.2 HA VAL 104 - QD2 LEU 362 far 0 59 0 - 8.6-51.7 Violated in 8 structures by 0.21 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.39 A): 2 out of 6 assignments used, quality = 0.83: H ALA 61 + QD2 LEU 62 OK 59 95 63 100 4.1-6.5 177/888=70, 2.9/1595=62, 178/904=56, ~1596=40...(15) H GLU 114 + QD2 LEU 62 OK 58 62 95 99 4.3-6.0 4.9/8211=44, 4.6/1275=38, 3803/3746=35, 5.7/1678=33...(16) H GLU 114 - QD2 LEU 362 far 3 62 5 - 5.2-55.2 H GLY 94 - QD2 LEU 62 far 2 67 3 - 5.7-9.3 H GLY 94 - QD2 LEU 362 far 0 67 0 - 6.2-56.4 H VAL 77 - QD2 LEU 62 far 0 81 0 - 9.0-15.9 Violated in 18 structures by 0.53 A. Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.83 A): 3 out of 12 assignments used, quality = 0.98: HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD2 LEU 87 OK 65 85 78 99 1.5-7.1 ~3049=43, 3066/3134=38, 3075/1097=35, 3076/1106=35...(21) HG LEU 84 + QD2 LEU 87 OK 48 99 50 97 2.5-7.3 3.7/3124=45, 2.5/3114=44, 2993/3110=44, 2.1/3109=27...(17) HG3 PRO 112 - QD2 LEU 87 far 12 99 13 - 3.4-9.3 HG LEU 87 - QD2 LEU 387 far 5 90 5 - 3.5-61.1 HG LEU 86 - QD2 LEU 387 far 4 85 5 - 3.2-59.9 HG2 GLN 91 - QD2 LEU 87 far 2 92 3 - 5.0-10.2 HB3 GLU 41 - QD2 LEU 87 far 2 61 3 - 5.1-13.4 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 6.9-55.1 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 7.0-11.9 HG LEU 84 - QD2 LEU 387 far 0 99 0 - 7.2-56.2 HB3 ARG 74 - QD2 LEU 387 far 0 66 0 - 8.9-56.9 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.56 A): 1 out of 9 assignments used, quality = 0.22: HG2 GLU 85 + QD2 LEU 87 OK 22 66 43 79 4.5-8.1 5.8/1097=35, 7.0/3124=26, 8.5/1106=16, 7.1/3114=15...(10) HG2 GLU 67 - QD2 LEU 87 far 10 96 10 - 4.5-12.3 HG2 GLU 76 - QD2 LEU 387 far 0 74 0 - 6.8-54.2 HG2 GLU 76 - QD2 LEU 87 far 0 74 0 - 7.0-14.3 HG2 GLU 85 - QD2 LEU 387 far 0 66 0 - 7.2-56.7 HG2 GLU 114 - QD2 LEU 87 far 0 66 0 - 8.2-15.3 HG2 GLU 114 - QD2 LEU 387 far 0 66 0 - 8.5-49.0 HG2 GLN 101 - QD2 LEU 87 far 0 96 0 - 8.8-16.3 HB2 PRO 58 - QD2 LEU 87 far 0 58 0 - 9.7-15.3 Violated in 19 structures by 1.88 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.15 A): 1 out of 13 assignments used, quality = 0.39: HA ARG 66 + QD2 LEU 87 OK 39 98 53 76 2.1-8.6 8273/2.1=29, 3844/6.6=24, 2430/6.6=19, 8279/3110=12...(11) HD3 PRO 112 - QD2 LEU 87 far 16 93 18 - 4.4-9.1 HA LYS 80 - QD2 LEU 87 far 10 99 10 - 4.9-10.4 HA2 GLY 110 - QD2 LEU 87 far 0 66 0 - 5.7-13.9 HA ARG 66 - QD2 LEU 387 far 0 98 0 - 5.8-57.2 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 5.9-53.7 HA LYS 80 - QD2 LEU 387 far 0 99 0 - 6.0-60.6 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 6.0-11.8 HA3 GLY 94 - QD2 LEU 87 far 0 99 0 - 7.1-13.4 HA GLU 113 - QD2 LEU 387 far 0 99 0 - 7.2-51.4 HA GLU 113 - QD2 LEU 87 far 0 99 0 - 7.9-12.5 HA2 GLY 110 - QD2 LEU 387 far 0 66 0 - 8.8-51.5 HA LEU 62 - QD2 LEU 387 far 0 94 0 - 8.9-53.0 Violated in 18 structures by 1.92 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 3.75 A): 1 out of 9 assignments used, quality = 0.89: QG ARG 66 + QG2 VAL 88 OK 89 93 95 100 1.9-11.9 2.1/2425=69, 2411=66, 8198/2.1=57, 3.4/2429=57...(21) ?HB3 LEU 73 - QG2 VAL 88 poor 12 52 23 - 3.9-11.6 QB ALA 63 - QG2 VAL 88 far 5 63 8 - 4.9-11.3 QG ARG 66 - QG2 VAL 388 far 5 93 5 - 3.8-39.4 QB ALA 63 - QG2 VAL 388 far 3 63 5 - 4.7-28.9 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 6.4-14.5 HG12 ILE 100 - QG2 VAL 88 far 0 100 0 - 8.5-14.7 QG ARG 74 - QG2 VAL 388 far 0 98 0 - 8.7-37.0 Violated in 9 structures by 0.55 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.36 A): 4 out of 9 assignments used, quality = 0.98: HG3 PRO 112 + QG2 VAL 88 OK 88 93 95 99 1.7-6.0 1.8/3149=66, 3777/2.1=55, 3778=45, ~3789=31...(15) QB ARG 66 + QG2 VAL 88 OK 67 71 95 100 1.6-10.7 2.1/3144=62, 2.5/2429=58, 3147/2.1=58, 2425=50...(22) HG LEU 84 + QG2 VAL 88 OK 33 89 58 64 1.8-6.4 3021/1089=23, ~3138=17, ~2998=15, ~3001=13...(8) HG LEU 87 + QG2 VAL 88 OK 29 65 58 77 1.6-6.5 5.5/1121=22, 5.3/1107=18, 3.0/3142=16, 6.7/676=13...(13) QB ARG 66 - QG2 VAL 388 far 4 71 5 - 2.6-40.1 HG2 GLN 91 - QG2 VAL 88 far 2 100 3 - 3.7-7.7 HG LEU 87 - QG2 VAL 388 far 0 65 0 - 7.3-56.3 HG3 PRO 112 - QG2 VAL 388 far 0 93 0 - 8.4-56.6 HB ILE 100 - QG2 VAL 88 far 0 81 0 - 9.6-16.9 Violated in 1 structures by 0.02 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.99: HG2 PRO 112 + QG2 VAL 88 OK 97 100 98 99 1.7-4.7 1.8/3778=58, 3789/2.1=56, ~3777=46, 3788=41...(14) HB3 CYS 69 + QG2 VAL 88 OK 59 71 85 98 1.5-11.0 1.8/2561=44, 311/316=40, 2557=37, 4.0/8235=32...(16) HB3 CYS 69 - QG2 VAL 388 far 2 71 3 - 2.9-56.5 HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 8.9-55.9 Violated in 2 structures by 0.03 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.11 A): 2 out of 6 assignments used, quality = 0.81: HA CYS 69 + QG2 VAL 88 OK 68 95 73 99 1.8-11.4 2.9/8235=51, 3.0/2557=46, 3.0/2561=43, ~8195=39...(15) HB2 PHE 92 + QG2 VAL 88 OK 41 65 68 93 2.1-7.3 1158/1160=43, ~142=38, ~2760=34, 1386/5.8=29...(9) HA CYS 69 - QG2 VAL 388 far 2 95 3 - 5.0-54.5 HD3 ARG 108 - QG2 VAL 88 far 0 90 0 - 7.4-15.0 HD3 ARG 108 - QG2 VAL 388 far 0 90 0 - 9.0-54.2 HB2 PHE 92 - QG2 VAL 388 far 0 65 0 - 9.6-55.0 Violated in 4 structures by 0.26 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.02 A): 2 out of 17 assignments used, quality = 0.97: HA ARG 66 + QG2 VAL 88 OK 94 99 95 100 1.7-12.7 2429=69, 2.5/2425=40, 3.4/3144=35, 3.0/944=35...(30) HD3 PRO 112 + QG2 VAL 88 OK 47 95 53 94 1.6-6.0 2.3/3149=47, 2.3/3778=32, 8202/2.1=25, ~3777=24...(17) HA LEU 62 - QG2 VAL 88 poor 14 96 30 50 1.9-12.3 147/3148=20, 211/944=13, ~8197=8, 185/2425=7...(9) HA ARG 66 - QG2 VAL 388 far 5 99 5 - 1.8-57.9 HA2 GLY 110 - QG2 VAL 88 far 3 68 5 - 1.9-10.8 HA GLU 113 - QG2 VAL 88 far 2 100 3 - 4.1-9.2 HA LEU 62 - QG2 VAL 388 far 2 96 3 - 2.5-54.6 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 5.0-10.9 HA VAL 104 - QG2 VAL 88 far 0 100 0 - 7.0-14.7 HA2 GLY 110 - QG2 VAL 388 far 0 68 0 - 7.7-53.1 HD3 PRO 112 - QG2 VAL 388 far 0 95 0 - 7.9-55.2 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 8.4-12.3 HD3 PRO 58 - QG2 VAL 88 far 0 78 0 - 8.4-15.6 HD2 PRO 97 - QG2 VAL 88 far 0 71 0 - 8.4-13.8 HD3 PRO 58 - QG2 VAL 388 far 0 78 0 - 8.7-48.8 HA LYS 80 - QG2 VAL 388 far 0 100 0 - 9.3-59.5 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 9.8-53.0 Violated in 1 structures by 0.12 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.68 A): 2 out of 10 assignments used, quality = 0.78: H CYS 69 + QG2 VAL 88 OK 70 87 83 98 1.8-12.8 8195/2.1=60, 91/316=35, 2.9/8233=31, 4.0/2557=29...(14) H LEU 65 + QG2 VAL 88 OK 25 78 43 75 3.3-13.8 4.6/944=34, 6.0/2425=21, 6.4/2429=19, 938/3148=15...(9) H LEU 65 - QG2 VAL 388 far 4 78 5 - 3.8-57.4 H CYS 69 - QG2 VAL 388 far 2 87 3 - 4.1-55.5 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 6.4-11.7 H GLU 60 - QG2 VAL 388 far 0 63 0 - 7.3-51.5 H GLU 60 - QG2 VAL 88 far 0 63 0 - 7.4-14.5 H GLN 105 - QG2 VAL 88 far 0 60 0 - 8.1-15.0 H GLY 39 - QG2 VAL 88 far 0 63 0 - 9.8-20.6 HE ARG 44 - QG2 VAL 388 far 0 68 0 - 9.8-48.8 Violated in 6 structures by 0.65 A. Peak 8236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.66 A): 0 out of 2 assignments used, quality = 0.00: H TRP 72 + QG2 VAL 88 far 0 81 0 - 5.2-14.1 H TRP 72 + QG2 VAL 388 far 0 81 0 - 7.7-52.4 Violated in 20 structures by 3.16 A. Peak 8237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.59: QD PHE 47 + QG2 VAL 88 OK 59 81 75 98 2.0-9.8 2.2/316=58, 2761/2.1=41, 3.8/294=39, ~95=25...(13) QD PHE 47 - QG2 VAL 388 far 0 81 0 - 5.1-38.0 Violated in 11 structures by 0.78 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + QG1 VAL 119 OK 95 100 95 100 1.7-6.8 3319=100, 2.1/3949=90, 2.1/3952=87, 1754/2.1=83...(20) QD1 LEU 96 - QG1 VAL 419 far 5 100 5 - 3.0-29.7 Violated in 1 structures by 0.13 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.98: H LEU 118 + QG1 VAL 119 OK 98 99 100 99 3.3-4.6 531/3969=79, 8191/2.1=61, 574/1298=37, 3921/6.2=27...(13) H GLU 114 - QG1 VAL 119 far 0 96 0 - 6.0-8.7 H GLU 114 - QG1 VAL 419 far 0 96 0 - 7.0-56.5 H LEU 118 - QG1 VAL 419 far 0 99 0 - 8.4-55.5 Violated in 8 structures by 0.09 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.65: QE TYR 52 + QG1 VAL 119 OK 65 65 100 99 1.8-5.0 238/2.1=60, ~250=56, 240/3949=47, 239/3951=38...(13) Violated in 2 structures by 0.06 A. Peak 8241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 8242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.27 A): 0 out of 8 assignments used, quality = 0.00: HB3 LEU 96 + HD3 PRO 58 far 17 97 18 - 4.8-11.1 QD1 LEU 93 + HD3 PRO 58 far 2 100 3 - 4.9-13.8 QD2 LEU 118 + HD3 PRO 58 far 2 90 3 - 5.0-9.7 QD1 LEU 118 + HD3 PRO 58 far 0 100 0 - 7.1-9.9 QD1 LEU 93 + HD3 PRO 358 far 0 100 0 - 8.0-54.0 HB3 LEU 96 + HD3 PRO 358 far 0 97 0 - 8.3-88.6 QG1 VAL 88 + HD3 PRO 58 far 0 73 0 - 8.5-14.2 QD2 LEU 118 + HD3 PRO 358 far 0 90 0 - 9.7-58.2 Violated in 20 structures by 2.21 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 113 + HB3 ASP 420 far 0 100 0 - 9.1-82.6 Violated in 20 structures by 128.59 A. Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 113 + HB2 ASP 420 far 0 100 0 - 9.8-82.4 Violated in 20 structures by 128.72 A. Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.7-3.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.59: QD1 LEU 89 + QB LEU 84 OK 59 89 75 89 1.7-8.0 3.1/2999=56, 6.3/3138=20, 7.2/3015=17, 6.5/2998=13...(15) ?HB3 LEU 73 - QB LEU 84 poor 16 99 58 29 1.9-10.1 1931/2938=25, 754/8249=4, 241/1902=1 ?HB3 LEU 73 - QB LEU 384 far 5 99 5 - 4.6-65.0 QD1 LEU 89 - QB LEU 384 far 0 89 0 - 9.2-38.0 Violated in 12 structures by 0.66 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.47 A): 2 out of 6 assignments used, quality = 0.73: H ARG 70 + QB LEU 84 OK 64 89 80 90 2.0-13.9 8321/2.3=49, ~2996=48, ~2573=29, 3.0/1195=23...(8) H LEU 73 + QB LEU 84 OK 26 95 30 91 4.4-11.5 106/2938=55, 1928/2939=37, 8321/2.3=23, 8128/7.6=20...(10) H ARG 70 - QB LEU 384 far 4 89 5 - 4.5-65.8 H LEU 73 - QB LEU 384 far 2 95 3 - 3.5-63.3 H VAL 104 - QB LEU 84 far 0 95 0 - 9.3-19.0 H GLU 41 - QB LEU 84 far 0 90 0 - 9.9-15.0 Violated in 11 structures by 0.90 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.24 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + HG3 GLU 113 far 4 76 5 - 5.1-17.0 QD1 LEU 96 + HG3 GLU 413 far 0 100 0 - 6.5-56.4 QD1 LEU 96 + HG3 GLU 113 far 0 100 0 - 7.2-12.6 Violated in 20 structures by 4.14 A. Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.55 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 96 + HG2 GLU 113 far 0 100 0 - 6.7-11.6 QD1 LEU 96 + HG2 GLU 413 far 0 100 0 - 7.5-55.9 Violated in 20 structures by 3.83 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.76 A): 2 out of 6 assignments used, quality = 0.95: QD PHE 92 + HB3 PRO 58 OK 81 94 88 99 2.9-9.9 3.8/170=48, 2.2/159=41, ~156=40, 152=39...(20) HE22 GLN 59 + HB3 PRO 58 OK 72 89 83 98 3.1-5.6 856/2138=43, 866/3.0=39, 1.7/848=38, 164/3.9=34...(17) QD PHE 92 - HB3 PRO 358 far 5 94 5 - 3.4-65.7 H LEU 96 - HB3 PRO 58 far 0 97 0 - 5.6-12.6 HE22 GLN 107 - HB3 PRO 58 far 0 57 0 - 6.9-14.0 H LEU 96 - HB3 PRO 358 far 0 97 0 - 7.7-87.4 Violated in 14 structures by 0.32 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.89 A): 2 out of 10 assignments used, quality = 0.90: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-3.0 2.3=100 HB VAL 119 + HB3 PRO 58 OK 51 57 90 100 3.0-5.5 2.1/2140=65, 2.1/2139=58, ~2131=44, ~2133=38...(22) QG GLU 54 - HB3 PRO 58 far 5 72 8 - 5.0-9.4 HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 6.0-87.5 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 7.0-12.5 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 7.9-12.0 HB2 LEU 89 - HB3 PRO 358 far 0 68 0 - 8.0-85.5 HB2 LEU 89 - HB3 PRO 58 far 0 68 0 - 8.3-13.5 HG3 GLU 114 - HB3 PRO 358 far 0 57 0 - 8.9-90.3 HG3 GLU 67 - HB3 PRO 58 far 0 91 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 8256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.04 A): 0 out of 9 assignments used, quality = 0.00: HG3 GLU 60 + HB3 PRO 58 far 0 96 0 - 7.1-9.8 HB VAL 88 + HB3 PRO 58 far 0 75 0 - 7.1-14.5 HG2 GLN 101 + HB3 PRO 58 far 0 57 0 - 7.9-11.0 QG GLU 99 + HB3 PRO 58 far 0 97 0 - 8.3-16.1 HG2 GLU 67 + HB3 PRO 58 far 0 57 0 - 9.1-16.4 QG GLU 99 + HB3 PRO 358 far 0 97 0 - 9.1-65.2 HG2 GLN 101 + HB3 PRO 358 far 0 57 0 - 9.2-87.7 HB2 LEU 87 + HB3 PRO 58 far 0 83 0 - 9.3-17.5 HB VAL 88 + HB3 PRO 358 far 0 75 0 - 9.7-82.0 Violated in 20 structures by 3.45 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.15 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 93 + HB3 PRO 58 far 4 83 5 - 4.4-10.6 QD1 LEU 93 + HB3 PRO 358 far 0 83 0 - 5.7-55.5 QD1 LEU 118 + HB3 PRO 58 far 0 77 0 - 6.0-8.2 HG LEU 65 + HB3 PRO 58 far 0 68 0 - 7.4-10.5 Violated in 20 structures by 2.38 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.03 A): 3 out of 9 assignments used, quality = 0.99: QD PHE 92 + HB2 PRO 58 OK 90 100 90 100 3.4-8.6 2.2/156=66, 3.8/168=55, 8254/1.8=42, ~110=38...(20) HE22 GLN 59 + HB2 PRO 58 OK 86 99 88 99 3.1-6.8 866/3.0=48, 856/2132=47, 164/3.9=40, 8254/1.8=37...(17) HZ PHE 92 + HB2 PRO 58 OK 57 60 95 100 1.6-12.1 2.2/156=66, 168=60, 170/1.8=51, ~110=38...(18) QD PHE 92 - HB2 PRO 358 far 5 100 5 - 4.1-65.8 HZ PHE 92 - HB2 PRO 358 far 3 60 5 - 1.7-89.3 H LEU 96 - HB2 PRO 58 far 0 93 0 - 5.7-11.3 HE22 GLN 107 - HB2 PRO 58 far 0 81 0 - 6.9-14.4 H LEU 96 - HB2 PRO 358 far 0 93 0 - 7.7-87.4 HE22 GLN 59 - HB2 PRO 358 far 0 99 0 - 10.0-88.9 Violated in 1 structures by 0.04 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.53 A): 1 out of 5 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 8 60 13 - 5.4-9.7 HG3 GLU 113 - HB2 PRO 358 far 2 97 3 - 4.3-87.8 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 7.7-12.3 HG3 GLU 67 - HB2 PRO 58 far 0 85 0 - 9.3-16.8 Violated in 0 structures by 0.00 A. Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.09 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + HB2 PRO 58 far 0 99 0 - 9.9-13.6 Violated in 20 structures by 7.68 A. Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.91 A): 3 out of 22 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 87 OK 97 97 100 100 1.9-5.1 2.5/3123=75, 3114/2.1=49, 3.1/3097=44, 2938/3133=44...(35) HB2 LEU 86 + QD1 LEU 87 OK 78 99 80 99 1.8-6.3 3.1/3049=60, 3084/3096=45, 3114/2.1=38, 6.1/348=24...(23) QE MET 83 + QD1 LEU 87 OK 63 96 70 93 2.2-7.0 1635/3115=50, 2937/3133=49, 1647/3097=23, 316/3123=15...(13) HG2 ARG 70 - QD1 LEU 87 far 10 83 13 - 3.4-10.0 QD LYS 80 - QD1 LEU 87 far 6 76 8 - 5.1-9.5 HB2 LEU 86 - QD1 LEU 387 far 5 99 5 - 3.2-58.5 HG2 ARG 78 - QD1 LEU 387 far 2 99 3 - 5.2-57.2 HG2 ARG 70 - QD1 LEU 387 far 2 83 3 - 4.7-56.0 ?HB3 LEU 73 - QD1 LEU 387 far 1 26 5 - 1.9-58.4 QB ARG 48 - QD1 LEU 87 far 0 83 0 - 5.5-12.7 QE MET 83 - QD1 LEU 387 far 0 96 0 - 5.6-32.1 HG3 PRO 109 - QD1 LEU 87 far 0 90 0 - 6.1-16.8 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 6.1-14.9 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 6.3-12.3 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 6.8-13.5 QB LEU 84 - QD1 LEU 387 far 0 97 0 - 6.8-37.2 HB2 ARG 108 - QD1 LEU 87 far 0 99 0 - 7.0-18.2 QD LYS 80 - QD1 LEU 387 far 0 76 0 - 8.4-43.2 QB ARG 48 - QD1 LEU 387 far 0 83 0 - 8.8-39.1 HG3 PRO 109 - QD1 LEU 387 far 0 90 0 - 9.3-47.3 HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 9.4-48.9 Violated in 1 structures by 0.02 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.31 A): 2 out of 16 assignments used, quality = 0.85: HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.5-3.9 3.0/3097=56, 3128/2.1=53, 3124/2.1=49, 3131/3.1=45...(27) HA ARG 66 + QD1 LEU 87 OK 52 94 58 96 1.7-10.2 8226/2.1=76, 3844/6.6=26, 2431=22, 2430/6.6=20...(15) HD3 PRO 112 - QD1 LEU 87 far 11 85 13 - 3.9-9.2 HA LYS 80 - QD1 LEU 87 far 10 99 10 - 4.2-9.4 HA LEU 62 - QD1 LEU 87 far 5 98 5 - 4.7-12.7 HA LEU 45 - QD1 LEU 87 far 3 69 5 - 5.3-13.7 HA3 GLY 94 - QD1 LEU 87 far 2 99 3 - 5.3-13.3 HA ARG 66 - QD1 LEU 387 far 2 94 3 - 5.1-55.3 HA LEU 84 - QD1 LEU 387 far 0 69 0 - 6.3-56.1 HA LYS 80 - QD1 LEU 387 far 0 99 0 - 6.3-58.6 HA GLU 113 - QD1 LEU 387 far 0 96 0 - 6.9-49.5 HA GLU 113 - QD1 LEU 87 far 0 96 0 - 7.6-13.3 HD3 PRO 112 - QD1 LEU 387 far 0 85 0 - 8.1-51.7 HA VAL 104 - QD1 LEU 87 far 0 97 0 - 8.7-17.2 HA LEU 45 - QD1 LEU 387 far 0 69 0 - 8.9-54.3 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 9.7-51.1 Violated in 0 structures by 0.00 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.75: HD1 TRP 72 + QD1 LEU 87 OK 54 74 83 89 2.1-11.4 227/3133=43, ~252=32, 6.6/205=23, ~264=13...(14) HZ PHE 47 + QD1 LEU 87 OK 46 66 73 96 3.0-10.0 296/2.1=40, 321/5.0=28, ~3090=23, 88/6.3=23...(17) HD1 TRP 72 - QD1 LEU 387 far 2 74 3 - 4.9-54.8 HZ PHE 47 - QD1 LEU 387 far 2 66 3 - 5.8-57.3 Violated in 7 structures by 0.46 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.30: ?HB3 LEU 73 + HB3 CYS 69 OK 30 100 30 98 2.8-9.0 8276/1.8=93, 2555/3.0=57, 991/2544=28, 1904/6.0=15...(6) QD1 LEU 93 - HB3 CYS 69 far 2 100 3 - 4.4-13.1 QD2 LEU 118 - HB3 CYS 69 far 0 76 0 - 9.8-15.7 QD1 LEU 118 - HB3 CYS 69 far 0 99 0 - 9.9-14.8 QD1 LEU 93 - HB3 CYS 369 far 0 100 0 - 10.0-51.8 Violated in 18 structures by 1.93 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.67: ?HB3 LEU 73 + HB2 CYS 69 OK 67 100 68 99 4.0-8.2 8275/1.8=94, 2555/3.0=57, 991/4.7=28, 1904/6.0=15...(8) QD1 LEU 93 - HB2 CYS 69 far 5 100 5 - 5.1-13.5 QD1 LEU 93 - HB2 CYS 369 far 0 100 0 - 9.3-52.1 QD1 LEU 118 - HB2 CYS 69 far 0 99 0 - 9.7-15.6 Violated in 20 structures by 1.12 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.78 A): 2 out of 9 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 72 93 100 78 1.9-3.2 1931/2.1=33, 754/1928=22, 8122/1635=19, 236/4.1=17...(10) QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 4.4-9.0 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 6.2-12.3 QD2 LEU 93 - QD1 LEU 73 far 0 95 0 - 6.6-13.2 HG LEU 73 - QD1 LEU 373 far 0 97 0 - 6.9-57.0 QD1 LEU 89 - QD1 LEU 373 far 0 63 0 - 7.3-26.4 QD2 LEU 93 - QD1 LEU 373 far 0 95 0 - 9.0-24.1 Violated in 0 structures by 0.00 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.13 A): 3 out of 13 assignments used, quality = 0.91: HA LEU 84 + QD1 LEU 73 OK 62 66 95 100 1.3-5.6 4.0/2997=66, 3.7/2993=55, 2940=45, 2.5/2939=45...(34) HA LYS 80 + QD1 LEU 73 OK 58 97 65 92 2.0-6.8 8127/1635=50, 2861/2997=50, 2903/1073=24, 2904/1081=21...(10) HA ARG 66 + QD1 LEU 73 OK 41 91 60 75 3.4-7.5 8226/3110=47, 8273/3115=20, 2429/3148=17, 2431/2997=13...(8) HD3 PRO 112 - QD1 LEU 73 far 8 82 10 - 5.0-10.7 HA LYS 80 - QD1 LEU 373 far 5 97 5 - 2.5-59.5 HA LEU 84 - QD1 LEU 373 far 3 66 5 - 3.2-57.0 HA LEU 45 - QD1 LEU 73 far 2 66 3 - 5.4-11.8 HA GLU 113 - QD1 LEU 373 far 0 93 0 - 6.7-50.3 HA GLU 113 - QD1 LEU 73 far 0 93 0 - 7.2-13.6 HD3 PRO 112 - QD1 LEU 373 far 0 82 0 - 7.9-52.6 HA LEU 62 - QD1 LEU 73 far 0 95 0 - 8.3-11.8 HA ARG 66 - QD1 LEU 373 far 0 91 0 - 9.0-56.1 HA3 GLY 94 - QD1 LEU 73 far 0 97 0 - 9.7-17.8 Violated in 1 structures by 0.09 A. Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.5-3.2 2374/2.1=78, 2261=74, 2375/2.1=63, 2.1/2280=55...(40) QD1 LEU 73 - QD1 LEU 65 far 5 100 5 - 5.5-9.0 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 6.7-11.7 QD2 LEU 62 - QD1 LEU 365 far 0 99 0 - 9.3-30.0 QD1 LEU 73 - QD1 LEU 365 far 0 100 0 - 9.7-27.7 Violated in 0 structures by 0.00 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.13 A): 2 out of 8 assignments used, quality = 0.98: QG ARG 66 + QD1 LEU 65 OK 95 99 98 99 2.4-5.6 942/946=52, 2.1/2427=39, 2.5/8285=35, 3.4/2431=30...(21) QB ALA 95 + QD1 LEU 65 OK 57 63 93 98 3.1-12.5 8168=63, 3232/3230=48, 1711/2.1=46, 1723/271=29...(15) QB ALA 95 - QD1 LEU 365 far 3 63 5 - 4.4-30.6 QB ALA 43 - QD1 LEU 65 far 2 71 3 - 5.3-9.4 HG12 ILE 100 - QD1 LEU 65 far 0 99 0 - 8.7-16.4 QG ARG 74 - QD1 LEU 65 far 0 100 0 - 9.4-11.9 HG12 ILE 100 - QD1 LEU 365 far 0 99 0 - 9.7-50.9 Violated in 2 structures by 0.02 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.92: HD3 ARG 66 + QD1 LEU 65 OK 75 96 83 95 2.0-6.3 2.5/8283=42, 2439/946=38, 3.2/2427=32, 1.8/8286=25...(15) HB3 PHE 92 + QD1 LEU 65 OK 67 71 95 100 1.8-12.6 2.4/2395=79, 3.0/3230=72, 1.8/8286=50, 4.0/2401=48...(22) HB3 PHE 47 - QD1 LEU 65 far 10 98 10 - 4.9-7.2 HB3 PHE 92 - QD1 LEU 365 far 4 71 5 - 1.8-57.4 Violated in 2 structures by 0.13 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.96: HB2 PHE 92 + QD1 LEU 65 OK 93 97 95 100 1.9-11.3 2.4/2395=79, 3.0/3230=73, 3234=50, 1.8/3233=50...(22) HD2 ARG 66 + QD1 LEU 65 OK 47 76 65 95 2.0-6.5 2.5/8283=42, 1.8/8285=41, 3.2/2427=32, 2441/946=28...(15) HA CYS 69 - QD1 LEU 65 far 5 100 5 - 2.0-8.5 HB2 PHE 92 - QD1 LEU 365 far 5 97 5 - 3.1-56.7 Violated in 3 structures by 0.07 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 3.47 A): 2 out of 8 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.0-4.0 167=79, 793/2.1=68, 3.0/936=48, 3.6/946=37...(21) HA LEU 89 + QD1 LEU 65 OK 21 97 30 73 1.3-11.5 3177/2361=23, 3168/8286=21, 3.0/1132=21, 2935/2401=15...(10) HA LEU 89 - QD1 LEU 365 far 5 97 5 - 1.9-56.7 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 5.8-8.2 HA GLN 82 - QD1 LEU 65 far 0 63 0 - 7.8-14.2 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 7.9-10.3 HA GLN 82 - QD1 LEU 365 far 0 63 0 - 9.8-57.5 QD PRO 38 - QD1 LEU 65 far 0 100 0 - 9.9-18.4 Violated in 19 structures by 0.27 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.52 A): 1 out of 9 assignments used, quality = 0.84: HA PHE 92 + QD1 LEU 65 OK 84 89 95 100 2.3-13.1 3230=89, 3.0/2401=44, 3.7/2395=43, 3229/2.1=42...(23) HA PHE 92 - QD1 LEU 365 far 4 89 5 - 2.9-57.0 HA GLU 90 - QD1 LEU 65 far 3 63 5 - 3.7-8.2 HB3 SER 111 - QD1 LEU 65 far 2 90 3 - 4.6-9.2 HA GLU 90 - QD1 LEU 365 far 0 63 0 - 5.4-58.0 HD2 PRO 75 - QD1 LEU 65 far 0 97 0 - 7.8-13.1 HB3 SER 79 - QD1 LEU 365 far 0 95 0 - 8.2-58.2 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 8.6-10.9 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 8.8-55.7 Violated in 6 structures by 0.55 A. Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: H LYS 80 + QD1 LEU 65 far 0 76 0 - 9.5-17.0 Violated in 20 structures by 8.68 A. Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.02 A): 5 out of 14 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.0-3.1 3.1=100 QG2 ILE 100 + QD1 LEU 96 OK 95 95 100 100 1.8-5.3 1609=95, 3465/2.1=83, 2.1/3463=61, 3.2/3468=47...(37) QD1 LEU 93 + QD1 LEU 96 OK 78 78 100 100 2.6-4.9 2.1/3318=91, 2.1/3265=57, 3.9/3261=52, 3.1/3258=43...(18) QD1 LEU 118 + QD1 LEU 96 OK 45 85 60 88 3.4-9.0 3941/3590=30, 5.0/1314=29, 6.2/3951=27, 6.2/1754=25...(12) QD2 LEU 118 + QD1 LEU 96 OK 22 100 25 88 4.0-8.0 3938/3590=30, 5.0/1314=29, 6.2/3951=27, 6.2/1754=25...(9) QG1 VAL 88 - QD1 LEU 96 far 5 99 5 - 4.8-8.8 QD2 LEU 118 - QD1 LEU 396 far 2 100 3 - 5.1-28.1 QD1 LEU 118 - QD1 LEU 396 far 2 85 3 - 3.9-28.7 QD2 LEU 86 - QD1 LEU 96 far 2 76 3 - 4.0-12.3 QD1 LEU 93 - QD1 LEU 396 far 0 78 0 - 7.0-29.8 QD2 LEU 86 - QD1 LEU 396 far 0 76 0 - 8.8-24.1 QG1 VAL 77 - QD1 LEU 396 far 0 97 0 - 9.1-25.8 QG2 ILE 100 - QD1 LEU 396 far 0 95 0 - 9.5-27.9 QG1 VAL 77 - QD1 LEU 96 far 0 97 0 - 9.6-20.0 Violated in 0 structures by 0.00 A. Peak 8293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.62 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 86 + QD2 LEU 65 far 0 82 0 - 5.6-9.7 QQG VAL 104 + QD2 LEU 65 far 0 100 0 - 6.3-11.0 QQG VAL 104 + QD2 LEU 365 far 0 100 0 - 7.3-11.8 QD1 ILE 100 + QD2 LEU 65 far 0 97 0 - 7.5-15.9 QD1 ILE 100 + QD2 LEU 365 far 0 97 0 - 8.1-25.2 QD2 LEU 86 + QD2 LEU 365 far 0 82 0 - 9.2-30.5 QD1 LEU 122 + QD2 LEU 65 far 0 100 0 - 9.3-12.3 Violated in 20 structures by 3.04 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.88 A): 2 out of 9 assignments used, quality = 0.94: QB ALA 95 + QD2 LEU 65 OK 92 99 93 100 2.1-14.3 1711=85, 1712/2.1=70, 278/281=61, 267/272=43...(19) QG ARG 66 + QD2 LEU 65 OK 33 91 38 96 4.5-7.2 4.3/947=34, 6.1/793=25, 8283/2.1=24, ~2427=23...(20) QG ARG 48 - QD2 LEU 65 far 12 95 13 - 4.3-7.5 QB ALA 95 - QD2 LEU 365 far 5 99 5 - 3.2-30.0 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 5.6-8.9 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 8.7-12.7 HG12 ILE 100 - QD2 LEU 65 far 0 59 0 - 9.1-18.4 HG2 LYS 80 - QD2 LEU 65 far 0 90 0 - 9.5-18.7 Violated in 8 structures by 0.20 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.53 A): 1 out of 10 assignments used, quality = 0.93: HG2 GLN 91 + QD2 LEU 65 OK 93 100 95 99 1.8-16.1 3214=54, 1.8/3216=53, 3213/2.1=37, 2.5/3217=33...(16) HG3 PRO 112 - QD2 LEU 65 far 14 94 15 - 4.1-9.2 QB ARG 66 - QD2 LEU 65 far 7 67 10 - 4.7-6.3 HG2 GLN 91 - QD2 LEU 365 far 5 100 5 - 1.9-59.3 HG LEU 87 - QD2 LEU 65 far 2 67 3 - 3.6-11.7 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 6.5-16.1 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 7.8-11.5 HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 8.1-57.6 HG LEU 87 - QD2 LEU 365 far 0 67 0 - 8.1-56.7 HG LEU 84 - QD2 LEU 365 far 0 90 0 - 9.0-59.2 Violated in 3 structures by 0.70 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 109 + QD2 LEU 65 far 0 95 0 - 9.4-16.5 HA MET 83 + QD2 LEU 65 far 0 96 0 - 9.5-13.9 Violated in 20 structures by 7.17 A. Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.79 A): 1 out of 7 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.7-3.9 168=100, 167/2.1=71, 3.0/937=55, 2386/2404=39...(20) HA LEU 89 - QD2 LEU 65 far 8 82 10 - 3.1-13.0 HA LEU 89 - QD2 LEU 365 far 2 82 3 - 3.9-57.0 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 6.1-9.8 QD PRO 38 - QD2 LEU 65 far 0 95 0 - 7.7-18.5 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 8.2-12.5 HD2 PRO 98 - QD2 LEU 65 far 0 86 0 - 9.5-19.5 Violated in 4 structures by 0.02 A. Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 3.99 A): 0 out of 2 assignments used, quality = 0.00: H LEU 96 + QD2 LEU 65 far 11 62 18 - 4.3-15.3 H LEU 96 + QD2 LEU 365 far 0 62 0 - 6.3-54.4 Violated in 20 structures by 2.65 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 116 + QD1 LEU 62 OK 100 100 100 100 1.5-2.1 1619=99, 1618/2.1=57, 8139/3.1=40, 3842/3837=32...(33) HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 6.6-9.7 QB ALA 116 - QD1 LEU 362 far 0 100 0 - 7.0-30.6 HG3 GLN 91 - QD1 LEU 362 far 0 63 0 - 8.1-52.8 HB2 LEU 73 - QD1 LEU 62 far 0 99 0 - 8.8-15.4 Violated in 0 structures by 0.00 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.58 A): 1 out of 9 assignments used, quality = 0.45: QB ARG 66 + QD1 LEU 62 OK 45 100 50 90 2.5-7.8 3147/2270=48, 8209/2.1=29, ~948=20, 3.2/2277=15...(16) HG LEU 96 - QD1 LEU 62 far 9 89 10 - 4.6-9.0 HB3 PRO 109 - QD1 LEU 62 far 5 60 8 - 4.7-9.4 HG2 GLN 91 - QD1 LEU 62 far 0 85 0 - 5.5-10.7 HG LEU 96 - QD1 LEU 362 far 0 89 0 - 6.3-57.6 HB2 LYS 80 - QD1 LEU 62 far 0 90 0 - 7.7-17.4 HG2 GLN 91 - QD1 LEU 362 far 0 85 0 - 8.1-53.5 HB2 LEU 122 - QD1 LEU 62 far 0 98 0 - 8.5-11.2 HG2 ARG 103 - QD1 LEU 62 far 0 73 0 - 8.9-14.1 Violated in 18 structures by 1.42 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.54 A): 3 out of 17 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 92 100 93 100 1.9-8.8 8210/2.1=63, 3792=58, 1.8/3791=52, 3794/2270=38...(37) QB GLN 59 + QD1 LEU 62 OK 89 95 95 99 3.2-4.9 2.5/2196=51, 3.2/8308=44, 8137/1619=35, 3.9/857=29...(25) HB3 PRO 58 + QD1 LEU 62 OK 70 78 98 91 1.6-4.8 2138/1619=39, 3.9/8308=37, 4.9/2196=27, 2266/2.1=23...(14) HB2 PRO 112 - QD1 LEU 362 far 5 100 5 - 1.7-57.0 QB GLU 114 - QD1 LEU 62 far 4 89 5 - 4.3-6.6 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 5.2-11.6 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.2-10.0 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 5.2-7.5 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 5.4-38.1 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 5.6-9.1 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 5.6-39.3 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 5.9-9.7 QB PRO 75 - QD1 LEU 62 far 0 99 0 - 6.4-14.2 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 6.9-12.8 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 7.6-11.0 HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 8.9-51.7 QG PRO 126 - QD1 LEU 62 far 0 60 0 - 9.2-17.9 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 3.38 A): 3 out of 15 assignments used, quality = 1.00: HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 2.5-4.1 3.9=62, 147/2.1=59, 3.0/889=44, 145/2.1=33...(27) HA GLU 113 + QD1 LEU 62 OK 90 100 90 100 1.7-8.0 3837=62, 3842/8301=48, 2.9/1274=33, 491/3835=28...(25) HD3 PRO 112 + QD1 LEU 62 OK 50 97 53 99 3.3-10.0 3.0/3791=38, 3.0/3792=36, 2.3/3748=32, ~3747=28...(23) HD3 PRO 58 - QD1 LEU 62 poor 17 83 20 - 4.4-6.5 HA GLU 113 - QD1 LEU 362 far 5 100 5 - 2.4-59.0 HA ARG 66 - QD1 LEU 62 far 2 100 3 - 4.6-8.3 HD3 PRO 112 - QD1 LEU 362 far 2 97 3 - 4.9-56.8 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 5.2-9.8 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 5.8-12.2 HA VAL 104 - QD1 LEU 62 far 0 100 0 - 6.9-10.0 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 7.9-11.9 HA2 GLY 110 - QD1 LEU 362 far 0 73 0 - 8.5-59.3 HA LYS 80 - QD1 LEU 62 far 0 100 0 - 8.7-15.6 HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 8.9-55.5 HA VAL 104 - QD1 LEU 362 far 0 100 0 - 9.0-53.7 Violated in 2 structures by 0.03 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.79 A): 0 out of 8 assignments used, quality = 0.00: HB3 SER 111 + QD1 LEU 62 poor 12 60 20 - 2.0-7.6 HA GLU 90 + QD1 LEU 62 far 5 92 5 - 4.3-11.7 HB3 SER 111 + QD1 LEU 362 far 2 60 3 - 5.3-60.0 HD2 PRO 75 + QD1 LEU 62 far 0 76 0 - 7.1-14.2 HB3 SER 79 + QD1 LEU 362 far 0 68 0 - 8.1-55.4 HA GLU 90 + QD1 LEU 362 far 0 92 0 - 8.1-55.0 HA ILE 100 + QD1 LEU 62 far 0 96 0 - 8.6-13.3 HB3 SER 79 + QD1 LEU 62 far 0 68 0 - 9.3-16.2 Violated in 20 structures by 1.94 A. Peak 8307 from fc12no.peaks (6.99, 0.48, 25.37 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.83: H GLN 59 + QD1 LEU 62 OK 83 83 100 100 2.3-4.5 2.9/2196=59, 840/1619=44, 839/2.1=41, 838/3.1=36...(23) H GLU 53 - QD1 LEU 62 far 2 78 3 - 5.0-9.0 H GLN 101 - QD1 LEU 62 far 0 65 0 - 7.9-11.7 H GLN 101 - QD1 LEU 362 far 0 65 0 - 10.0-54.9 Violated in 5 structures by 0.07 A. Peak 8309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 8310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.95: H ALA 115 + QD1 LEU 62 OK 95 100 95 100 2.9-7.6 1288=76, 1285/8301=66, 565/978=56, 543/1274=42...(19) H ALA 115 - QD1 LEU 362 far 2 100 3 - 4.7-56.6 H GLY 121 - QD1 LEU 62 far 0 93 0 - 7.2-9.8 H ARG 70 - QD1 LEU 62 far 0 97 0 - 7.3-11.5 H VAL 104 - QD1 LEU 62 far 0 93 0 - 8.1-10.3 Violated in 11 structures by 0.36 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.42 A): 1 out of 5 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 100 100 100 100 1.8-4.9 905=96, 899/3.1=78, 901/3.1=76, 904/2.1=73...(17) H GLU 90 - QD1 LEU 62 far 2 76 3 - 5.8-10.0 H THR 56 - QD1 LEU 62 far 0 99 0 - 6.4-9.9 H GLU 90 - QD1 LEU 362 far 0 76 0 - 6.8-54.2 H HIS 51 - QD1 LEU 62 far 0 100 0 - 7.8-10.6 Violated in 10 structures by 0.14 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.53 A): 2 out of 15 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 44 60 88 84 1.6-4.4 1636=40, 1635/2997=18, 4.2/3004=15, 1640/8316=15...(15) HG3 PRO 112 - QD1 LEU 84 far 15 85 18 - 3.5-9.5 HG LEU 87 - QD1 LEU 84 far 12 99 13 - 3.4-7.5 HB3 ARG 74 - QD1 LEU 84 far 7 100 8 - 3.1-12.1 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.2-7.0 QE MET 83 - QD1 LEU 384 far 0 60 0 - 5.5-30.1 HB3 ARG 74 - QD1 LEU 384 far 0 100 0 - 5.8-55.4 HG LEU 87 - QD1 LEU 384 far 0 99 0 - 6.7-57.7 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 6.9-56.4 HB3 GLU 41 - QD1 LEU 84 far 0 99 0 - 8.2-16.4 QB ARG 48 - QD1 LEU 84 far 0 83 0 - 9.0-13.0 QB ARG 48 - QD1 LEU 384 far 0 83 0 - 9.7-37.5 HG3 PRO 112 - QD1 LEU 384 far 0 85 0 - 9.7-55.8 HG LEU 84 - QD1 LEU 384 far 0 90 0 - 9.9-57.0 Violated in 0 structures by 0.00 A. Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.53 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 - QD1 LEU 84 poor 10 93 28 40 2.9-8.2 1.8/3776=12, ~3772=7, ~3755=6, 3749/2997=6...(9) Violated in 20 structures by 2.20 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.09 A): 2 out of 8 assignments used, quality = 0.77: HD3 PRO 75 + QD1 LEU 84 OK 60 100 63 96 1.7-11.5 1.8/3006=54, 2688/2996=31, 3.6/3007=30, 2680=26...(16) HD3 ARG 70 + QD1 LEU 84 OK 43 93 50 92 2.9-12.7 3.0/2574=41, 3.0/2572=36, 1.8/2570=33, 2567=29...(9) HD2 ARG 44 - QD1 LEU 84 far 2 100 3 - 2.4-11.4 HD3 ARG 70 - QD1 LEU 384 far 2 93 3 - 3.9-57.8 QD ARG 74 - QD1 LEU 84 far 2 89 3 - 4.0-11.5 HD3 PRO 75 - QD1 LEU 384 far 0 100 0 - 4.9-56.7 QD ARG 74 - QD1 LEU 384 far 0 89 0 - 6.9-36.6 HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 9.9-51.0 Violated in 11 structures by 0.77 A. Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.86: HA MET 83 + QD1 LEU 84 OK 86 100 88 98 3.4-5.1 3.6/3025=38, 3.0/3004=37, 1640/1636=33, 2973/3067=32...(20) HA MET 83 - QD1 LEU 384 far 0 100 0 - 5.8-58.0 HD2 PRO 109 - QD1 LEU 84 far 0 100 0 - 5.9-17.3 Violated in 20 structures by 1.15 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.35 A): 0 out of 6 assignments used, quality = 0.00: HA3 GLY 110 - QD1 LEU 84 far 4 73 5 - 3.2-13.8 HB2 SER 111 - QD1 LEU 84 lone 0 100 23 1 3.1-11.5 HA ARG 108 - QD1 LEU 84 far 0 97 0 - 4.9-18.2 HA GLN 107 - QD1 LEU 84 far 0 76 0 - 8.1-19.0 HB2 SER 111 - QD1 LEU 384 far 0 100 0 - 8.9-53.8 HA3 GLY 110 - QD1 LEU 384 far 0 73 0 - 9.1-51.4 Violated in 19 structures by 2.61 A. Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.52 A): 1 out of 10 assignments used, quality = 0.33: HA GLN 82 + QD1 LEU 84 OK 33 100 35 94 2.9-7.3 385/3024=36, 4.7/8316=35, 3.6/1074=24, 381/3023=20...(19) HA LEU 89 - QD1 LEU 84 far 2 96 3 - 4.8-10.2 HA GLN 105 - QD1 LEU 84 far 0 68 0 - 6.7-18.0 HA GLN 59 - QD1 LEU 84 far 0 99 0 - 8.0-14.9 QA GLY 106 - QD1 LEU 84 far 0 100 0 - 8.0-18.7 HA ALA 115 - QD1 LEU 84 far 0 97 0 - 8.3-14.8 QD PRO 38 - QD1 LEU 84 far 0 83 0 - 8.9-15.2 HA GLN 91 - QD1 LEU 84 far 0 78 0 - 9.0-12.1 HA ALA 116 - QD1 LEU 84 far 0 76 0 - 9.1-15.6 HA GLN 82 - QD1 LEU 384 far 0 100 0 - 9.4-56.1 Violated in 19 structures by 2.00 A. Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QD1 LEU 84 far 7 87 8 - 5.0-10.4 QD PHE 47 + QD1 LEU 384 far 0 87 0 - 6.9-39.3 Violated in 20 structures by 2.75 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.53: H LEU 87 + QD1 LEU 84 OK 53 60 95 94 4.1-5.9 4.6/3023=35, 1927/2997=35, 1102/3067=33, 3011/2.3=22...(12) H LEU 87 - QD1 LEU 384 far 0 60 0 - 8.3-58.6 H ARG 46 - QD1 LEU 84 far 0 100 0 - 8.7-14.2 Violated in 19 structures by 0.80 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.42 A): 2 out of 6 assignments used, quality = 0.85: H ARG 70 + QD1 LEU 84 OK 76 100 78 99 2.3-12.0 3.0/2996=57, 194/8323=37, 990=36, 2607/2574=34...(16) H LEU 73 + QD1 LEU 84 OK 36 60 65 92 3.0-9.1 4.7/2997=35, 8128/1636=31, 4.7/3067=31, 319/2996=18...(17) H ARG 70 - QD1 LEU 384 far 5 100 5 - 4.4-56.9 H LEU 73 - QD1 LEU 384 far 2 60 3 - 4.8-54.5 H ALA 115 - QD1 LEU 84 far 0 90 0 - 6.4-13.9 H GLU 41 - QD1 LEU 84 far 0 100 0 - 7.6-13.9 Violated in 13 structures by 0.61 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.32: H GLN 71 + QD1 LEU 84 OK 32 81 40 98 4.4-12.6 3.6/2996=60, 285/2574=37, 5.0/2572=34, 4.0/2573=34...(14) H GLN 71 - QD1 LEU 384 far 2 81 3 - 4.7-54.8 Violated in 20 structures by 2.05 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.05 A): 1 out of 6 assignments used, quality = 0.43: H CYS 69 + QD1 LEU 84 OK 43 95 50 90 4.3-12.5 194/8321=41, 6.4/2996=25, 984/3002=24, 6.0/2573=21...(14) H CYS 69 - QD1 LEU 384 far 0 95 0 - 5.8-56.9 H LEU 65 - QD1 LEU 84 far 0 65 0 - 6.5-15.6 H GLN 105 - QD1 LEU 84 far 0 73 0 - 8.8-19.7 H LEU 65 - QD1 LEU 384 far 0 65 0 - 9.4-56.4 H GLY 39 - QD1 LEU 84 far 0 76 0 - 9.6-15.4 Violated in 20 structures by 1.90 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.49 A): 2 out of 11 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 OK 75 96 80 99 4.5-5.0 3.0/1285=44, 5.0=34, 3.6/1662=29, ~1691=28...(26) HA LEU 89 - QB ALA 416 far 2 97 3 - 3.9-54.4 HA ALA 115 - QB ALA 416 far 2 96 3 - 3.6-56.7 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.8-10.5 HA ALA 116 - QB ALA 416 far 0 100 0 - 6.0-57.8 HA GLN 82 - QB ALA 416 far 0 63 0 - 7.2-52.2 HA GLN 82 - QB ALA 116 far 0 63 0 - 7.8-17.1 QA GLY 106 - QB ALA 116 far 0 65 0 - 7.8-11.9 QA GLY 106 - QB ALA 416 far 0 65 0 - 8.1-39.8 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.861 Average number of used assignments : 1.337 Average rank of reference assignment: 1.004 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 4.00 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 7 2 8 HA ASP 337 4.934 0 0 4 HB2 ASP 337 2.792 0 0 4 HB3 ASP 337 2.639 0 0 4 HA PRO 338 4.521 0 0 5 HB2 PRO 338 2.267 0 0 5 HB3 PRO 338 2.079 0 0 5 QG PRO 338 2.045 2 0 6 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 9 HA2 GLY 339 4.062 0 0 5 HA3 GLY 339 4.211 0 0 5 HA PRO 340 4.693 2 0 9 QB PRO 340 2.736 3 0 7 HG2 PRO 340 2.267 0 0 6 HG3 PRO 340 2.110 0 0 6 HD2 PRO 340 3.845 0 0 8 HD3 PRO 340 3.697 0 0 8 H GLU 341 7.963 0 0 14 HA GLU 341 4.466 0 0 7 HB2 GLU 341 2.051 0 0 6 HB3 GLU 341 1.796 0 0 6 HG2 GLU 341 2.316 0 0 6 HG3 GLU 341 2.194 0 0 6 H ALA 342 7.875 0 0 10 HA ALA 342 4.059 0 0 8 QB ALA 342 1.443 0 0 6 H ALA 343 7.858 0 0 7 HA ALA 343 4.047 1 0 7 QB ALA 343 1.609 6 0 12 H ARG 344 8.426 4 0 10 HA ARG 344 2.733 3 0 11 HB2 ARG 344 1.502 0 0 9 HB3 ARG 344 0.295 2 0 9 HG2 ARG 344 0.604 1 0 9 HG3 ARG 344 -0.750 2 0 9 HD2 ARG 344 3.183 4 0 6 HD3 ARG 344 2.608 1 0 6 HE ARG 344 8.632 2 0 6 H LEU 345 8.111 3 0 15 HA LEU 345 3.763 3 0 9 HB2 LEU 345 1.756 3 0 8 HB3 LEU 345 1.390 1 0 8 HG LEU 345 1.615 1 0 6 QD1 LEU 345 0.818 2 0 8 QD2 LEU 345 0.728 6 0 8 H ARG 346 7.543 4 0 12 HA ARG 346 3.980 2 0 5 QB ARG 346 1.924 2 0 6 QG ARG 346 1.647 1 0 4 QD ARG 346 3.254 0 0 7 H PHE 347 7.650 5 0 10 HA PHE 347 4.429 1 0 11 HB2 PHE 347 3.273 1 0 11 HB3 PHE 347 3.035 7 0 11 QD PHE 347 7.244 9 0 19 QE PHE 347 7.368 14 0 19 HZ PHE 347 7.180 13 0 8 H ARG 348 8.370 5 0 11 HA ARG 348 3.834 7 0 7 QB ARG 348 1.783 1 0 8 QG ARG 348 1.618 1 0 6 QD ARG 348 2.841 4 0 5 HE ARG 348 9.927 2 0 3 H CYS 349 8.028 3 0 9 HA CYS 349 4.529 0 0 4 HB2 CYS 349 3.081 1 0 4 HB3 CYS 349 2.883 1 0 4 H PHE 350 6.894 5 0 9 HA PHE 350 4.141 3 0 5 HB2 PHE 350 3.259 3 0 10 HB3 PHE 350 2.614 6 0 10 QD PHE 350 7.023 8 1 13 QE PHE 350 7.291 9 1 12 H HIS 351 7.725 3 0 8 HA HIS 351 4.724 0 0 6 HB2 HIS 351 2.961 4 0 5 HB3 HIS 351 2.874 2 0 5 HD2 HIS 351 7.036 0 0 2 H TYR 352 8.296 5 0 6 HA TYR 352 4.101 11 0 6 QB TYR 352 2.784 4 1 10 QD TYR 352 6.816 14 3 17 QE TYR 352 6.541 20 4 25 H GLU 353 8.449 1 0 10 HA GLU 353 4.233 2 0 8 HB2 GLU 353 1.973 3 0 9 HB3 GLU 353 1.791 3 0 9 QG GLU 353 2.152 3 0 9 H GLU 354 8.438 11 0 9 HA GLU 354 3.831 3 0 8 QB GLU 354 2.017 2 0 5 QG GLU 354 2.264 6 0 7 H ALA 355 8.401 4 0 12 HA ALA 355 4.279 2 0 3 QB ALA 355 1.433 2 0 8 H THR 356 7.716 1 0 12 HA THR 356 4.253 0 0 4 HB THR 356 4.290 0 0 4 QG2 THR 356 1.283 4 0 21 H GLY 357 7.616 4 0 8 HA2 GLY 357 4.208 0 0 5 HA3 GLY 357 4.423 0 0 5 HA PRO 358 4.609 5 0 17 HB2 PRO 358 2.393 13 0 16 HB3 PRO 358 2.074 14 0 16 HG2 PRO 358 2.261 5 1 15 HG3 PRO 358 2.195 5 1 15 HD2 PRO 358 4.091 5 0 14 HD3 PRO 358 3.815 5 0 14 H GLN 359 8.491 13 2 17 HA GLN 359 3.955 11 1 14 QB GLN 359 2.109 3 0 9 HG2 GLN 359 2.502 6 0 7 HG3 GLN 359 2.449 4 0 7 HE21 GLN 359 7.618 11 0 11 HE22 GLN 359 6.913 7 0 11 H GLU 360 8.578 5 0 9 HA GLU 360 4.223 5 0 9 HB2 GLU 360 2.125 0 0 7 HB3 GLU 360 2.004 2 0 7 HG2 GLU 360 2.406 0 0 9 HG3 GLU 360 2.354 0 0 9 H ALA 361 7.789 5 0 11 HA ALA 361 4.316 8 0 12 QB ALA 361 1.893 15 0 15 H LEU 362 8.120 14 0 13 HA LEU 362 3.781 13 0 15 HB2 LEU 362 1.753 13 0 11 HB3 LEU 362 1.314 8 0 11 HG LEU 362 1.393 12 0 9 QD1 LEU 362 0.481 27 2 36 QD2 LEU 362 0.286 32 3 36 H ALA 363 7.728 9 0 9 HA ALA 363 4.101 2 0 7 QB ALA 363 1.549 9 0 9 H GLN 364 8.129 4 0 12 HA GLN 364 4.120 3 0 8 HB2 GLN 364 2.283 1 0 9 HB3 GLN 364 2.140 3 0 9 HG2 GLN 364 2.726 3 0 11 HG3 GLN 364 2.482 2 0 11 HE21 GLN 364 7.652 3 0 11 HE22 GLN 364 6.870 0 0 11 H LEU 365 8.628 9 0 16 HA LEU 365 3.917 4 0 13 HB2 LEU 365 1.946 7 0 12 HB3 LEU 365 1.349 7 0 12 HG LEU 365 0.976 6 0 9 QD1 LEU 365 0.752 18 0 35 QD2 LEU 365 0.598 18 0 35 H ARG 366 8.675 10 0 18 HA ARG 366 3.800 24 1 10 QB ARG 366 1.861 10 0 11 QG ARG 366 1.591 10 0 9 HD2 ARG 366 3.089 16 0 5 HD3 ARG 366 3.038 16 0 5 H GLU 367 7.387 7 0 11 HA GLU 367 4.212 11 0 6 QB GLU 367 2.121 7 0 8 HG2 GLU 367 2.374 5 0 5 HG3 GLU 367 2.254 4 0 5 H LEU 368 8.514 10 0 13 HA LEU 368 4.067 2 0 10 HB2 LEU 368 2.162 2 0 11 HB3 LEU 368 1.515 2 0 11 HG LEU 368 2.039 2 0 8 QD1 LEU 368 1.047 7 0 20 QD2 LEU 368 0.967 11 0 20 H CYS 369 8.588 2 0 13 HA CYS 369 3.116 6 0 4 HB2 CYS 369 2.601 8 0 10 HB3 CYS 369 2.508 9 0 10 H ARG 370 7.962 4 0 9 HA ARG 370 3.616 2 0 12 QB ARG 370 1.978 7 0 9 HG2 ARG 370 1.745 3 0 6 HG3 ARG 370 1.528 5 0 6 HD2 ARG 370 3.228 5 0 5 HD3 ARG 370 3.164 6 0 5 H GLN 371 8.308 6 0 8 HA GLN 371 3.978 6 0 5 QB GLN 371 2.140 2 0 8 HG2 GLN 371 2.706 4 0 7 HG3 GLN 371 2.449 4 0 7 HE21 GLN 371 7.863 2 0 4 HE22 GLN 371 6.725 2 0 4 H TRP 372 7.345 9 1 9 HA TRP 372 4.888 0 0 4 HB2 TRP 372 3.321 3 0 6 HB3 TRP 372 2.763 3 0 6 HD1 TRP 372 7.177 6 0 5 HE3 TRP 372 7.113 8 1 6 HE1 TRP 372 10.324 8 0 4 HZ3 TRP 372 7.099 6 0 4 HZ2 TRP 372 7.364 14 1 9 HH2 TRP 372 7.397 10 0 8 H LEU 373 7.992 6 0 14 HA LEU 373 3.235 8 0 7 HB2 LEU 373 1.257 5 0 10 HB3 LEU 373 0.972 29 0 10 HG LEU 373 0.790 6 1 12 QD1 LEU 373 0.281 19 4 33 QD2 LEU 373 -0.640 18 3 33 H ARG 374 8.350 10 0 13 HA ARG 374 4.132 1 0 7 HB2 ARG 374 1.921 9 0 7 HB3 ARG 374 1.798 4 0 7 QG ARG 374 1.586 9 0 7 QD ARG 374 3.195 4 0 4 HA PRO 375 4.349 10 0 6 QB PRO 375 2.088 5 0 6 QG PRO 375 1.986 12 0 5 HD2 PRO 375 3.999 9 0 10 HD3 PRO 375 3.178 12 0 10 H GLU 376 9.829 10 0 13 HA GLU 376 4.193 1 0 5 QB GLU 376 1.990 1 0 5 HG2 GLU 376 2.387 2 0 8 HG3 GLU 376 2.284 2 0 8 H VAL 377 7.781 8 0 12 HA VAL 377 4.425 4 0 7 HB VAL 377 2.191 6 0 7 QG1 VAL 377 0.901 31 0 12 QG2 VAL 377 0.884 15 0 12 H ARG 378 8.027 9 0 12 HA ARG 378 4.631 6 0 6 HB2 ARG 378 1.703 10 0 8 HB3 ARG 378 1.528 8 0 8 HG2 ARG 378 1.769 9 0 11 HG3 ARG 378 1.479 5 0 11 HD2 ARG 378 3.063 15 0 7 HD3 ARG 378 2.772 8 0 7 H SER 379 8.542 15 0 13 HA SER 379 4.445 1 0 4 HB2 SER 379 4.445 1 0 8 HB3 SER 379 3.996 4 0 8 H LYS 380 9.093 10 0 10 HA LYS 380 3.790 13 0 9 HB2 LYS 380 1.873 10 0 9 HB3 LYS 380 1.498 10 0 9 HG2 LYS 380 1.622 4 0 7 HG3 LYS 380 1.168 6 0 7 QD LYS 380 1.742 9 0 9 HE2 LYS 380 3.081 11 0 7 HE3 LYS 380 2.984 10 0 7 H GLU 381 8.707 15 0 14 HA GLU 381 3.833 8 0 7 HB2 GLU 381 2.013 16 0 6 HB3 GLU 381 1.939 16 0 6 HG2 GLU 381 2.417 8 0 6 HG3 GLU 381 2.220 4 0 6 H GLN 382 7.849 14 0 12 HA GLN 382 3.952 20 0 7 QB GLN 382 1.998 3 0 7 QG GLN 382 2.445 12 0 6 H MET 383 8.241 17 0 15 HA MET 383 3.662 11 0 11 HB2 MET 383 2.220 11 0 11 HB3 MET 383 1.664 11 0 11 HG2 MET 383 2.595 12 0 13 HG3 MET 383 2.149 10 0 13 QE MET 383 1.774 25 0 14 H LEU 384 8.048 8 0 16 HA LEU 384 3.763 11 0 16 QB LEU 384 1.756 18 0 14 HG LEU 384 1.819 5 0 4 QD1 LEU 384 0.738 26 0 21 H GLU 385 7.872 15 0 12 HA GLU 385 4.073 5 0 13 QB GLU 385 2.122 6 0 10 HG2 GLU 385 2.390 9 0 8 HG3 GLU 385 2.259 5 0 8 H LEU 386 7.190 20 0 18 HA LEU 386 4.190 17 0 7 HB2 LEU 386 1.765 8 0 7 HB3 LEU 386 1.338 9 0 7 HG LEU 386 1.806 14 0 12 QD1 LEU 386 0.667 15 0 20 QD2 LEU 386 0.888 17 1 20 H LEU 387 7.569 15 0 17 HA LEU 387 4.495 5 0 8 HB2 LEU 387 2.327 10 0 10 HB3 LEU 387 1.690 5 0 10 HG LEU 387 1.809 10 1 9 QD1 LEU 387 0.738 17 1 23 QD2 LEU 387 0.999 17 1 23 H VAL 388 8.961 15 0 16 HA VAL 388 3.716 11 0 12 HB VAL 388 2.323 7 0 8 QG1 VAL 388 0.905 30 2 31 QG2 VAL 388 1.112 21 0 31 H LEU 389 8.509 21 0 15 HA LEU 389 3.935 15 0 15 HB2 LEU 389 2.266 8 0 8 HB3 LEU 389 1.333 8 0 8 HG LEU 389 1.732 7 0 6 QD1 LEU 389 0.814 16 0 18 QD2 LEU 389 0.736 16 0 18 H GLU 390 7.747 15 0 9 HA GLU 390 4.037 3 0 8 QB GLU 390 2.471 6 0 6 QG GLU 390 2.139 2 0 4 H GLN 391 7.918 12 0 8 HA GLN 391 3.969 5 0 8 QB GLN 391 1.685 4 0 14 HG2 GLN 391 1.838 7 1 10 HG3 GLN 391 1.279 6 1 10 HE21 GLN 391 6.673 6 0 6 HE22 GLN 391 6.443 2 0 6 H PHE 392 9.154 16 0 13 HA PHE 392 3.992 9 0 9 HB2 PHE 392 3.102 5 0 10 HB3 PHE 392 3.051 12 0 10 QD PHE 392 6.917 18 3 21 QE PHE 392 7.048 21 2 20 HZ PHE 392 6.891 13 1 13 H LEU 393 8.134 11 0 13 HA LEU 393 3.752 7 0 14 HB2 LEU 393 1.930 8 0 12 HB3 LEU 393 1.369 4 0 12 HG LEU 393 1.996 8 0 9 QD1 LEU 393 0.933 15 0 19 QD2 LEU 393 0.796 16 0 19 H GLY 394 7.775 8 0 8 HA2 GLY 394 3.757 2 0 3 HA3 GLY 394 3.788 1 0 3 H ALA 395 7.614 4 0 8 HA ALA 395 4.497 1 0 3 QB ALA 395 1.612 25 1 13 H LEU 396 6.934 6 0 10 HA LEU 396 4.066 10 0 11 HB2 LEU 396 1.544 5 0 16 HB3 LEU 396 0.918 5 0 16 HG LEU 396 1.874 6 0 20 QD1 LEU 396 0.540 20 0 37 QD2 LEU 396 -0.073 22 1 37 HA PRO 397 4.765 3 0 8 HB2 PRO 397 2.582 6 0 15 HB3 PRO 397 2.034 1 0 15 HG2 PRO 397 2.284 7 0 16 HG3 PRO 397 2.099 4 0 16 HD2 PRO 397 3.818 5 0 18 HD3 PRO 397 3.236 10 0 18 HA PRO 398 4.161 3 0 15 HB2 PRO 398 2.399 2 0 7 HB3 PRO 398 1.988 1 0 7 HG2 PRO 398 2.187 0 0 8 HG3 PRO 398 2.101 4 0 8 HD2 PRO 398 3.897 0 0 11 HD3 PRO 398 3.835 4 0 11 H GLU 399 9.547 5 0 14 HA GLU 399 4.151 4 0 4 QB GLU 399 2.045 5 0 7 QG GLU 399 2.338 6 0 12 H ILE 400 7.361 12 0 16 HA ILE 400 4.010 6 0 14 HB ILE 400 1.815 7 0 13 QG2 ILE 400 0.898 12 0 25 HG12 ILE 400 1.577 6 0 22 HG13 ILE 400 1.165 7 0 22 QD1 ILE 400 0.878 14 0 25 H GLN 401 8.498 11 0 26 HA GLN 401 3.561 9 0 18 HB2 GLN 401 2.056 6 0 15 HB3 GLN 401 1.950 4 0 15 HG2 GLN 401 2.374 8 0 13 HG3 GLN 401 2.052 4 0 13 HE21 GLN 401 7.621 8 0 12 HE22 GLN 401 6.714 6 0 12 H ALA 402 8.082 5 0 11 HA ALA 402 4.132 6 0 5 QB ALA 402 1.446 7 0 6 H ARG 403 7.356 12 0 13 HA ARG 403 4.182 9 0 9 HB2 ARG 403 1.995 4 0 10 HB3 ARG 403 1.916 6 0 10 HG2 ARG 403 1.833 10 0 7 HG3 ARG 403 1.744 9 0 7 QD ARG 403 3.244 5 0 9 H VAL 404 7.966 11 0 10 HA VAL 404 3.797 9 0 9 HB VAL 404 1.965 6 0 12 QQG VAL 404 0.870 16 0 48 H GLN 405 8.577 8 0 10 HA GLN 405 3.973 4 0 10 QB GLN 405 2.094 5 0 9 QG GLN 405 2.400 13 0 10 HE21 GLN 405 7.257 6 0 10 HE22 GLN 405 6.696 7 0 10 H GLY 406 8.067 7 0 11 QA GLY 406 3.951 10 0 3 H GLN 407 7.462 12 0 12 HA GLN 407 4.327 18 0 6 QB GLN 407 2.299 6 0 13 QG GLN 407 2.438 4 0 11 HE21 GLN 407 7.486 11 0 9 HE22 GLN 407 6.899 9 0 9 H ARG 408 8.017 13 0 10 HA ARG 408 4.315 20 0 8 HB2 ARG 408 1.764 5 0 8 HB3 ARG 408 1.710 5 0 8 QG ARG 408 1.528 9 0 6 HD2 ARG 408 3.271 6 0 5 HD3 ARG 408 3.145 6 0 5 HA PRO 409 4.462 7 0 8 HB2 PRO 409 1.990 14 0 14 HB3 PRO 409 1.886 9 0 14 HG2 PRO 409 2.105 6 0 12 HG3 PRO 409 1.749 6 0 12 HD2 PRO 409 3.661 9 0 14 HD3 PRO 409 3.599 9 0 14 H GLY 410 8.920 14 0 6 HA2 GLY 410 3.819 7 0 3 HA3 GLY 410 4.280 4 0 3 H SER 411 7.454 16 0 16 HA SER 411 5.020 5 0 8 HB2 SER 411 4.309 7 0 8 HB3 SER 411 3.993 8 0 8 HA PRO 412 3.979 16 0 12 HB2 PRO 412 2.097 15 0 13 HB3 PRO 412 1.908 9 0 13 HG2 PRO 412 2.536 15 0 14 HG3 PRO 412 1.822 13 0 14 HD2 PRO 412 4.133 11 0 18 HD3 PRO 412 3.806 12 0 18 H GLU 413 8.930 18 0 16 HA GLU 413 3.798 28 0 9 HB2 GLU 413 2.016 16 0 6 HB3 GLU 413 1.918 16 0 6 HG2 GLU 413 2.465 12 0 8 HG3 GLU 413 2.224 10 0 8 H GLU 414 7.829 10 0 12 HA GLU 414 4.087 13 0 6 QB GLU 414 2.113 10 0 8 HG2 GLU 414 2.390 8 0 8 HG3 GLU 414 2.270 11 0 8 H ALA 415 7.947 16 0 12 HA ALA 415 3.936 19 0 16 QB ALA 415 1.405 26 0 22 H ALA 416 8.507 24 0 9 HA ALA 416 3.924 21 2 14 QB ALA 416 1.247 26 2 23 H ALA 417 7.760 16 0 10 HA ALA 417 4.241 9 0 7 QB ALA 417 1.522 12 0 8 H LEU 418 7.833 10 0 11 HA LEU 418 4.192 7 0 10 HB2 LEU 418 2.120 6 0 10 HB3 LEU 418 1.466 6 0 10 HG LEU 418 1.934 8 0 13 QD1 LEU 418 0.930 15 0 26 QD2 LEU 418 0.913 13 0 26 H VAL 419 7.903 14 0 17 HA VAL 419 3.487 9 0 13 HB VAL 419 2.270 4 0 8 QG1 VAL 419 1.094 15 0 34 QG2 VAL 419 0.982 14 0 34 H ASP 420 8.391 9 0 12 HA ASP 420 4.562 0 0 12 HB2 ASP 420 2.804 5 0 7 HB3 ASP 420 2.719 5 0 7 H GLY 421 7.966 8 0 8 QA GLY 421 3.976 10 0 3 H LEU 422 7.645 8 0 11 HA LEU 422 4.310 6 0 8 HB2 LEU 422 1.848 6 0 8 HB3 LEU 422 1.569 5 0 8 HG LEU 422 1.934 6 0 10 QD1 LEU 422 0.867 7 0 30 QD2 LEU 422 0.866 11 0 30 H ARG 423 7.804 9 0 14 HA ARG 423 4.326 4 0 7 QB ARG 423 1.973 1 0 9 HG2 ARG 423 1.822 7 0 10 HG3 ARG 423 1.753 7 0 10 QD ARG 423 3.322 5 0 8 H ARG 424 8.002 4 0 9 HA ARG 424 4.366 1 0 5 HB2 ARG 424 1.897 1 0 5 HB3 ARG 424 1.799 0 0 5 QG ARG 424 1.680 2 0 6 QD ARG 424 3.221 0 0 3 H GLU 425 8.249 3 0 9 HA GLU 425 4.588 3 0 7 HB2 GLU 425 2.058 2 0 6 HB3 GLU 425 1.935 2 0 6 QG GLU 425 2.304 4 0 6 HA PRO 426 4.437 4 0 6 HB2 PRO 426 2.312 4 0 7 HB3 PRO 426 1.981 8 0 7 QG PRO 426 2.067 2 0 8 HD2 PRO 426 3.822 2 0 10 HD3 PRO 426 3.732 1 0 10 H GLY 427 8.491 0 0 6 QA GLY 427 3.967 0 0 3 H GLY 428 7.940 1 0 6 QA GLY 428 3.838 0 0 2 Peaks: selected : 5367 with assignment : 5049 without assignment : 318 with diagonal assignment : 592 Cross peaks: with off-diagonal assignment : 4457 with unique assignment : 2970 with short-range assignment |i-j|<=1: 2968 with medium-range assignment 1<|i-j|<5 : 782 with long-range assignment |i-j|>=5: 707 Comparison with reference assignment: Cross peaks with reference assignment : 647 with identical reference assignment : 432 with compatible reference assignment : 647 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 3810